data_5344 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5344 _Entry.Title ; 1H, 15N Assignment of Neocarzinostatin Apo-Protein Bound to a Synthetic Chromophore ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2002-04-12 _Entry.Accession_date 2002-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; Complex contains the synthetic compound 2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylic acid meso-2,5-dihydroxy-cyclopent-3-enyl ester. ; _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 Michael Urbaniak . D. . 5344 2 Frederick Muskett . W. . 5344 3 Michael Finucane . D. . 5344 4 Stephen Caddick . . . 5344 5 Derek Woolfson . N. . 5344 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5344 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 113 5344 '1H chemical shifts' 552 5344 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 1 . . 2006-04-05 . update BMRB 'update relationship loop and citation' 5344 2 . . 2002-09-05 . original author 'original release' 5344 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5343 'neocarzinostatin apo-protein free form.' 5344 BMRB 6888 'Neocarzinostatin apo-protein with Flavone.' 5344 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5344 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12269815 _Citation.Full_citation . _Citation.Title ; Solution Structure of a Novel Chromoprotein dervived from apo-Neocarzinostatin and a Synthetic Chromophore ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 39 _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 11731 _Citation.Page_last 11739 _Citation.Year 2002 _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 Michael Urbaniak . D. . 5344 1 2 Frederick Muskett . W. . 5344 1 3 M. Finucane . D. . 5344 1 4 Stephen Caddick . . . 5344 1 5 Derek Woolfson . N. . 5344 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'drug delivery' 5344 1 ligand 5344 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5344 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8369747 _Citation.Full_citation ; N. Sakata, S. Minamitani, T. Kanbe, M. Hori, M. Hirama, and K. Edo, The amino acid sequence of neocarzinostatin apoprotein deduced from the base sequence of the gene. Biol. Pharm. Bull., 1993, 16, 26. ; _Citation.Title 'The amino acid sequence of neocarzinostatin apoprotein deduced from the base sequence of the gene.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biol. Pharm. Bull.' _Citation.Journal_name_full 'Biological & pharmaceutical bulletin' _Citation.Journal_volume 16 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0918-6158 _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 26 _Citation.Page_last 28 _Citation.Year 1993 _Citation.Details ; A segment of the neocarzinostatin apoprotein gene corresponding to T30 to A91 of the protein was amplified using a polymerase chain reaction (PCR) with total DNA from Streptomyces carzinostaticus subsp. neocarzinostaticus E-793 (ATCC 15944) as the template and with 5'- and 3'-primers synthesized in consideration of the codon usage of streptomyces. The PCR product was cloned, sequenced and confirmed to direct an amino acid sequence reasonably well matching that reported. Using the PCR product as a probe, we cloned a DNA segment (2580 bp) spanning an open reading frame (ORF) for preapoprotein (leader peptide plus apoprotein) and its upstream and downstream flanking regions. The amino acid sequence deduced from the base sequence of the DNA clearly identified those amino acid residues which had remained inconsistent among different research groups. The base sequence homology with other apoprotein genes of related antibiotics was analyzed and was found to be limited within the structural gene. ; 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 N. Sakata N. . . 5344 2 2 S. Minamitani S. . . 5344 2 3 T. Kanbe T. . . 5344 2 4 M. Hori M. . . 5344 2 5 M. Hamada M. . . 5344 2 6 K. Edo K. . . 5344 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_apoNCS_-_SM _Assembly.Sf_category assembly _Assembly.Sf_framecode system_apoNCS_-_SM _Assembly.Entry_ID 5344 _Assembly.ID 1 _Assembly.Name 'Neocarzinostatin apo-protein - small molecule complex' _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; The current system differs from 1NOA in that it is a recombinant apo-protein containing an N-terminal hexa-histadine tag and three amino acid spacer (LQG) that is bound to a non-natural ligand. The current system differs from 1NCO in that it is a recombinant apo-protein containing an N-terminal hexa-histadine tag and three amino acid spacer (LQG) that is bound to a non-natural ligand. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5344 1 stop_ 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 'Neocarzinostatin apo-protein' 1 $apoNCS . . . native . . . . . 5344 1 2 'Napthoate ester' 2 $SM . . . native . . . . . 5344 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 disulfide single . 1 . . CYS 46 46 SG . 1 . 1 CYS 56 56 SG . . . . . . . . . . 5344 1 2 disulfide single . 1 . . CYS 97 97 SG . 1 . 1 CYS 102 102 SG . . . . . . . . . . 5344 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1NOA . . . . . . 5344 1 . PDB 1NCO . . . . . . 5344 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Neocarzinostatin apo-protein - small molecule complex' system 5344 1 'apoNCS - SM' abbreviation 5344 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'protein component of the antitumour antibiotic Neocarzinostatin' 5344 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_apoNCS _Entity.Sf_category entity _Entity.Sf_framecode apoNCS _Entity.Entry_ID 5344 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Neocarzinostatin apo-protein' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HHHHHHLQGAAPTATVTPSS GLSDGTVVKVAGAGLQAGTA YDVGQCAWVDTGVLACNPAD FSSVTADANGSASTSLTVRR SFEGFLFDGTRWGTVDCTTA ACQVGLSDAAGNGPEGVAIS FN ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 122 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12213 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The residue_author_sequence_code corresponds to the residue numbering of the wild type protein for easy of comparison to literature. Molecular mass of natural protein is 11079. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 no BMRB 1766 . neocarzinostatin . . . . . 92.62 113 100.00 100.00 6.05e-72 . . . . 5344 1 2 no BMRB 5343 . Neocarzinostatin_apo-protein . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 5344 1 3 no BMRB 5969 . NCS . . . . . 92.62 113 100.00 100.00 6.05e-72 . . . . 5344 1 4 no BMRB 6888 . Neocarzinostatin_apo-protein . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 5344 1 5 no BMRB 695 . neocarzinostatin . . . . . 92.62 113 99.12 100.00 3.54e-71 . . . . 5344 1 6 no PDB 1J5H . "Solution Structure Of Apo-Neocarzinostatin" . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 5344 1 7 no PDB 1J5I . "Solution Structure Of A Novel Chromoprotein Derived From Apo-Neocarzinostatin And A Synthetic Chromophore" . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 5344 1 8 no PDB 1NCO . "Structure Of The Antitumor Protein-Chromophore Complex Neocarzinostatin" . . . . . 92.62 113 100.00 100.00 6.05e-72 . . . . 5344 1 9 no PDB 1NOA . "Crystal Structure Of Apo-Neocarzinostatin At 0.15 Nm Resolution" . . . . . 92.62 113 100.00 100.00 6.05e-72 . . . . 5344 1 10 no PDB 1O5P . "Solution Structure Of Holo-Neocarzinostatin" . . . . . 92.62 113 100.00 100.00 6.05e-72 . . . . 5344 1 11 no PDB 2G0K . "Solution Structure Of Neocarzinostatin Apo-Protein" . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 5344 1 12 no PDB 2G0L . "Solution Structure Of Neocarzinostatin Apo-Protein With Bound Flavone" . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 5344 1 13 no DBJ BAA01764 . "neocarzinostatin preapoprotein [Streptomyces carzinostaticus]" . . . . . 92.62 147 100.00 100.00 2.43e-72 . . . . 5344 1 14 no DBJ BAB83894 . "neocarzinostatin apoprotein [synthetic construct]" . . . . . 92.62 150 100.00 100.00 8.69e-72 . . . . 5344 1 15 no GB AAB28103 . "neocarzinostatin apoprotein [Streptomyces carzinostaticus]" . . . . . 92.62 147 100.00 100.00 2.43e-72 . . . . 5344 1 16 no GB AAM77994 . "neocarzinostatin apoprotein [Streptomyces carzinostaticus subsp. neocarzinostaticus]" . . . . . 92.62 147 100.00 100.00 2.43e-72 . . . . 5344 1 17 no SP P0A3R9 . "RecName: Full=Neocarzinostatin; Short=NCS; AltName: Full=Mitomalcin; Short=MMC; Flags: Precursor [Streptomyces carzinostaticus]" . . . . . 92.62 147 100.00 100.00 2.43e-72 . . . . 5344 1 18 no SP P0A3S0 . "RecName: Full=Neocarzinostatin; Short=NCS; AltName: Full=Mitomalcin; Short=MMC [Streptomyces malayensis]" . . . . . 92.62 113 100.00 100.00 6.05e-72 . . . . 5344 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Neocarzinostatin apo-protein' common 5344 1 apoNCS abbreviation 5344 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 -9 HIS . 5344 1 2 -8 HIS . 5344 1 3 -7 HIS . 5344 1 4 -6 HIS . 5344 1 5 -5 HIS . 5344 1 6 -4 HIS . 5344 1 7 -3 LEU . 5344 1 8 -2 GLN . 5344 1 9 -1 GLY . 5344 1 10 1 ALA . 5344 1 11 2 ALA . 5344 1 12 3 PRO . 5344 1 13 4 THR . 5344 1 14 5 ALA . 5344 1 15 6 THR . 5344 1 16 7 VAL . 5344 1 17 8 THR . 5344 1 18 9 PRO . 5344 1 19 10 SER . 5344 1 20 11 SER . 5344 1 21 12 GLY . 5344 1 22 13 LEU . 5344 1 23 14 SER . 5344 1 24 15 ASP . 5344 1 25 16 GLY . 5344 1 26 17 THR . 5344 1 27 18 VAL . 5344 1 28 19 VAL . 5344 1 29 20 LYS . 5344 1 30 21 VAL . 5344 1 31 22 ALA . 5344 1 32 23 GLY . 5344 1 33 24 ALA . 5344 1 34 25 GLY . 5344 1 35 26 LEU . 5344 1 36 27 GLN . 5344 1 37 28 ALA . 5344 1 38 29 GLY . 5344 1 39 30 THR . 5344 1 40 31 ALA . 5344 1 41 32 TYR . 5344 1 42 33 ASP . 5344 1 43 34 VAL . 5344 1 44 35 GLY . 5344 1 45 36 GLN . 5344 1 46 37 CYS . 5344 1 47 38 ALA . 5344 1 48 39 TRP . 5344 1 49 40 VAL . 5344 1 50 41 ASP . 5344 1 51 42 THR . 5344 1 52 43 GLY . 5344 1 53 44 VAL . 5344 1 54 45 LEU . 5344 1 55 46 ALA . 5344 1 56 47 CYS . 5344 1 57 48 ASN . 5344 1 58 49 PRO . 5344 1 59 50 ALA . 5344 1 60 51 ASP . 5344 1 61 52 PHE . 5344 1 62 53 SER . 5344 1 63 54 SER . 5344 1 64 55 VAL . 5344 1 65 56 THR . 5344 1 66 57 ALA . 5344 1 67 58 ASP . 5344 1 68 59 ALA . 5344 1 69 60 ASN . 5344 1 70 61 GLY . 5344 1 71 62 SER . 5344 1 72 63 ALA . 5344 1 73 64 SER . 5344 1 74 65 THR . 5344 1 75 66 SER . 5344 1 76 67 LEU . 5344 1 77 68 THR . 5344 1 78 69 VAL . 5344 1 79 70 ARG . 5344 1 80 71 ARG . 5344 1 81 72 SER . 5344 1 82 73 PHE . 5344 1 83 74 GLU . 5344 1 84 75 GLY . 5344 1 85 76 PHE . 5344 1 86 77 LEU . 5344 1 87 78 PHE . 5344 1 88 79 ASP . 5344 1 89 80 GLY . 5344 1 90 81 THR . 5344 1 91 82 ARG . 5344 1 92 83 TRP . 5344 1 93 84 GLY . 5344 1 94 85 THR . 5344 1 95 86 VAL . 5344 1 96 87 ASP . 5344 1 97 88 CYS . 5344 1 98 89 THR . 5344 1 99 90 THR . 5344 1 100 91 ALA . 5344 1 101 92 ALA . 5344 1 102 93 CYS . 5344 1 103 94 GLN . 5344 1 104 95 VAL . 5344 1 105 96 GLY . 5344 1 106 97 LEU . 5344 1 107 98 SER . 5344 1 108 99 ASP . 5344 1 109 100 ALA . 5344 1 110 101 ALA . 5344 1 111 102 GLY . 5344 1 112 103 ASN . 5344 1 113 104 GLY . 5344 1 114 105 PRO . 5344 1 115 106 GLU . 5344 1 116 107 GLY . 5344 1 117 108 VAL . 5344 1 118 109 ALA . 5344 1 119 110 ILE . 5344 1 120 111 SER . 5344 1 121 112 PHE . 5344 1 122 113 ASN . 5344 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 . HIS 1 1 5344 1 . HIS 2 2 5344 1 . HIS 3 3 5344 1 . HIS 4 4 5344 1 . HIS 5 5 5344 1 . HIS 6 6 5344 1 . LEU 7 7 5344 1 . GLN 8 8 5344 1 . GLY 9 9 5344 1 . ALA 10 10 5344 1 . ALA 11 11 5344 1 . PRO 12 12 5344 1 . THR 13 13 5344 1 . ALA 14 14 5344 1 . THR 15 15 5344 1 . VAL 16 16 5344 1 . THR 17 17 5344 1 . PRO 18 18 5344 1 . SER 19 19 5344 1 . SER 20 20 5344 1 . GLY 21 21 5344 1 . LEU 22 22 5344 1 . SER 23 23 5344 1 . ASP 24 24 5344 1 . GLY 25 25 5344 1 . THR 26 26 5344 1 . VAL 27 27 5344 1 . VAL 28 28 5344 1 . LYS 29 29 5344 1 . VAL 30 30 5344 1 . ALA 31 31 5344 1 . GLY 32 32 5344 1 . ALA 33 33 5344 1 . GLY 34 34 5344 1 . LEU 35 35 5344 1 . GLN 36 36 5344 1 . ALA 37 37 5344 1 . GLY 38 38 5344 1 . THR 39 39 5344 1 . ALA 40 40 5344 1 . TYR 41 41 5344 1 . ASP 42 42 5344 1 . VAL 43 43 5344 1 . GLY 44 44 5344 1 . GLN 45 45 5344 1 . CYS 46 46 5344 1 . ALA 47 47 5344 1 . TRP 48 48 5344 1 . VAL 49 49 5344 1 . ASP 50 50 5344 1 . THR 51 51 5344 1 . GLY 52 52 5344 1 . VAL 53 53 5344 1 . LEU 54 54 5344 1 . ALA 55 55 5344 1 . CYS 56 56 5344 1 . ASN 57 57 5344 1 . PRO 58 58 5344 1 . ALA 59 59 5344 1 . ASP 60 60 5344 1 . PHE 61 61 5344 1 . SER 62 62 5344 1 . SER 63 63 5344 1 . VAL 64 64 5344 1 . THR 65 65 5344 1 . ALA 66 66 5344 1 . ASP 67 67 5344 1 . ALA 68 68 5344 1 . ASN 69 69 5344 1 . GLY 70 70 5344 1 . SER 71 71 5344 1 . ALA 72 72 5344 1 . SER 73 73 5344 1 . THR 74 74 5344 1 . SER 75 75 5344 1 . LEU 76 76 5344 1 . THR 77 77 5344 1 . VAL 78 78 5344 1 . ARG 79 79 5344 1 . ARG 80 80 5344 1 . SER 81 81 5344 1 . PHE 82 82 5344 1 . GLU 83 83 5344 1 . GLY 84 84 5344 1 . PHE 85 85 5344 1 . LEU 86 86 5344 1 . PHE 87 87 5344 1 . ASP 88 88 5344 1 . GLY 89 89 5344 1 . THR 90 90 5344 1 . ARG 91 91 5344 1 . TRP 92 92 5344 1 . GLY 93 93 5344 1 . THR 94 94 5344 1 . VAL 95 95 5344 1 . ASP 96 96 5344 1 . CYS 97 97 5344 1 . THR 98 98 5344 1 . THR 99 99 5344 1 . ALA 100 100 5344 1 . ALA 101 101 5344 1 . CYS 102 102 5344 1 . GLN 103 103 5344 1 . VAL 104 104 5344 1 . GLY 105 105 5344 1 . LEU 106 106 5344 1 . SER 107 107 5344 1 . ASP 108 108 5344 1 . ALA 109 109 5344 1 . ALA 110 110 5344 1 . GLY 111 111 5344 1 . ASN 112 112 5344 1 . GLY 113 113 5344 1 . PRO 114 114 5344 1 . GLU 115 115 5344 1 . GLY 116 116 5344 1 . VAL 117 117 5344 1 . ALA 118 118 5344 1 . ILE 119 119 5344 1 . SER 120 120 5344 1 . PHE 121 121 5344 1 . ASN 122 122 5344 1 stop_ save_ save_SM _Entity.Sf_category entity _Entity.Sf_framecode SM _Entity.Entry_ID 5344 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name SM _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID SM _Entity.Nonpolymer_comp_label $chem_comp_SM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _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 . 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 . SM . 5344 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 5344 _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 $apoNCS . 1897 organism . 'Streptomyces carzinostaticus' 'Streptomyces carzinostaticus' . . Eubacteria . Streptomyces carzinostaticus . . . . . . . . 15944 . . . . . . . . . . . . 5344 1 2 2 $SM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'Not applicable.' . . 5344 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 5344 _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 $apoNCS . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli HB2151 . . . . . . . . . . . . plasmid . . pCANTABB . . . 'Expressed in E.coli from synthetic gene.' . . 5344 1 2 2 $SM . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5344 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SM _Chem_comp.Entry_ID 5344 _Chem_comp.ID SM _Chem_comp.Provenance . _Chem_comp.Name 'SAMARIUM (III) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code SM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SM _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Sm _Chem_comp.Formula_weight 150.360 _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 25 12:44:10 2011 ; _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 [Sm+3] SMILES ACDLabs 10.04 5344 SM [Sm+3] SMILES_CANONICAL CACTVS 3.341 5344 SM [Sm+3] SMILES CACTVS 3.341 5344 SM [Sm+3] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5344 SM [Sm+3] SMILES 'OpenEye OEToolkits' 1.5.0 5344 SM InChI=1S/Sm/q+3 InChI InChI 1.03 5344 SM DOSGOCSVHPUUIA-UHFFFAOYSA-N InChIKey InChI 1.03 5344 SM 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 samarium(3+) 'SYSTEMATIC NAME' ACDLabs 10.04 5344 SM 'samarium(+3) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5344 SM 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 SM . SM . . SM . . N 3 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5344 SM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5344 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Neocarzinostatin apo-protein' [U-15N] . . 1 $apoNCS . . 1.0 . . mM . . . . 5344 1 2 ; 2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylic acid meso-2 5-dihydroxy-cyclopent-3-enyl ester ; . . . 2 $SM . . 1.0 . . mM . . . . 5344 1 3 D2O . . . . . . . 10 . . '% v/v' . . . . 5344 1 4 'phosphate buffer' . . . . . . . 25 . . mM . . . . 5344 1 5 TSP . . . . . . . 0.1 . . mM . . . . 5344 1 6 'sodium azide' . . . . . . . 0.005 . . '% w/w' . . . . 5344 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5344 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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 pH 5.0 0.2 n/a 5344 1 temperature 308 1 K 5344 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRpipe _Software.Sf_category software _Software.Sf_framecode NMRpipe _Software.Entry_ID 5344 _Software.ID 1 _Software.Name NMRpipe _Software.Version . _Software.Details ; Delaglio, F., Grzesiek, S., Vuister, G. W., Zhu, G., Pfeifer, J., and Bax, A. J. Biomol. NMR 6, 277-293 (1995). ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5344 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5344 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details ; Bartels, C., Xia, T. H., Billeter, M., Guntert, P., and Wurthrich, K. J. Biomol. NMR 5, 1-10 (1995). ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'on-screen assignments' 5344 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5344 _Software.ID 3 _Software.Name DYANA _Software.Version . _Software.Details ; Guntert, P., Mumenthaler, C., and Wurthrich, K. J. Mol. Biol. 273, 283-298 (1997). ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure calculation' 5344 3 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 5344 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 5344 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5344 _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 Varian INOVA . 600 . . . 5344 1 2 spectrometer_2 Varian UnityPlus . 500 . . . 5344 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 5344 _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 '3D 1H-1H-15N TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5344 1 2 '3D 1H-1H-15N NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5344 1 3 '3D HNHA' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5344 1 4 '3D HNHB' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5344 1 5 '2D 1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5344 1 6 '2D 1H-1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5344 1 7 HNHB . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5344 1 8 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5344 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5344 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 5344 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5344 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5344 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5344 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 13 13 THR N N 15 114.7 0.05 . 1 . . . . 4 . . . 5344 1 2 . 1 1 13 13 THR H H 1 8.77 0.01 . 1 . . . . 4 . . . 5344 1 3 . 1 1 13 13 THR HA H 1 4.62 0.01 . 1 . . . . 4 . . . 5344 1 4 . 1 1 13 13 THR HB H 1 4.03 0.01 . 1 . . . . 4 . . . 5344 1 5 . 1 1 13 13 THR HG21 H 1 1.10 0.01 . 1 . . . . 4 . . . 5344 1 6 . 1 1 13 13 THR HG22 H 1 1.10 0.01 . 1 . . . . 4 . . . 5344 1 7 . 1 1 13 13 THR HG23 H 1 1.10 0.01 . 1 . . . . 4 . . . 5344 1 8 . 1 1 14 14 ALA N N 15 123.1 0.05 . 1 . . . . 5 . . . 5344 1 9 . 1 1 14 14 ALA H H 1 8.34 0.01 . 1 . . . . 5 . . . 5344 1 10 . 1 1 14 14 ALA HA H 1 5.45 0.01 . 1 . . . . 5 . . . 5344 1 11 . 1 1 14 14 ALA HB1 H 1 1.12 0.01 . 1 . . . . 5 . . . 5344 1 12 . 1 1 14 14 ALA HB2 H 1 1.12 0.01 . 1 . . . . 5 . . . 5344 1 13 . 1 1 14 14 ALA HB3 H 1 1.12 0.01 . 1 . . . . 5 . . . 5344 1 14 . 1 1 15 15 THR N N 15 112.0 0.05 . 1 . . . . 6 . . . 5344 1 15 . 1 1 15 15 THR H H 1 8.85 0.01 . 1 . . . . 6 . . . 5344 1 16 . 1 1 15 15 THR HA H 1 4.56 0.01 . 1 . . . . 6 . . . 5344 1 17 . 1 1 15 15 THR HB H 1 4.00 0.01 . 1 . . . . 6 . . . 5344 1 18 . 1 1 15 15 THR HG21 H 1 1.10 0.01 . 1 . . . . 6 . . . 5344 1 19 . 1 1 15 15 THR HG22 H 1 1.10 0.01 . 1 . . . . 6 . . . 5344 1 20 . 1 1 15 15 THR HG23 H 1 1.10 0.01 . 1 . . . . 6 . . . 5344 1 21 . 1 1 16 16 VAL N N 15 124.3 0.05 . 1 . . . . 7 . . . 5344 1 22 . 1 1 16 16 VAL H H 1 8.46 0.01 . 1 . . . . 7 . . . 5344 1 23 . 1 1 16 16 VAL HA H 1 4.79 0.01 . 1 . . . . 7 . . . 5344 1 24 . 1 1 16 16 VAL HB H 1 1.67 0.01 . 1 . . . . 7 . . . 5344 1 25 . 1 1 16 16 VAL HG11 H 1 0.72 0.01 . 1 . . . . 7 . . . 5344 1 26 . 1 1 16 16 VAL HG12 H 1 0.72 0.01 . 1 . . . . 7 . . . 5344 1 27 . 1 1 16 16 VAL HG13 H 1 0.72 0.01 . 1 . . . . 7 . . . 5344 1 28 . 1 1 16 16 VAL HG21 H 1 0.72 0.01 . 1 . . . . 7 . . . 5344 1 29 . 1 1 16 16 VAL HG22 H 1 0.72 0.01 . 1 . . . . 7 . . . 5344 1 30 . 1 1 16 16 VAL HG23 H 1 0.72 0.01 . 1 . . . . 7 . . . 5344 1 31 . 1 1 17 17 THR N N 15 120.3 0.05 . 1 . . . . 8 . . . 5344 1 32 . 1 1 17 17 THR H H 1 8.76 0.01 . 1 . . . . 8 . . . 5344 1 33 . 1 1 17 17 THR HA H 1 4.80 0.01 . 1 . . . . 8 . . . 5344 1 34 . 1 1 17 17 THR HB H 1 3.92 0.01 . 1 . . . . 8 . . . 5344 1 35 . 1 1 17 17 THR HG21 H 1 1.19 0.01 . 1 . . . . 8 . . . 5344 1 36 . 1 1 17 17 THR HG22 H 1 1.19 0.01 . 1 . . . . 8 . . . 5344 1 37 . 1 1 17 17 THR HG23 H 1 1.19 0.01 . 1 . . . . 8 . . . 5344 1 38 . 1 1 19 19 SER N N 15 105.3 0.05 . 1 . . . . 10 . . . 5344 1 39 . 1 1 19 19 SER H H 1 8.39 0.01 . 1 . . . . 10 . . . 5344 1 40 . 1 1 19 19 SER HA H 1 4.60 0.01 . 1 . . . . 10 . . . 5344 1 41 . 1 1 19 19 SER HB2 H 1 4.30 0.01 . 2 . . . . 10 . . . 5344 1 42 . 1 1 19 19 SER HB3 H 1 3.73 0.01 . 2 . . . . 10 . . . 5344 1 43 . 1 1 20 20 SER N N 15 115.8 0.05 . 1 . . . . 11 . . . 5344 1 44 . 1 1 20 20 SER H H 1 7.61 0.01 . 1 . . . . 11 . . . 5344 1 45 . 1 1 20 20 SER HA H 1 5.22 0.01 . 1 . . . . 11 . . . 5344 1 46 . 1 1 20 20 SER HB2 H 1 3.76 0.01 . 1 . . . . 11 . . . 5344 1 47 . 1 1 20 20 SER HB3 H 1 3.76 0.01 . 1 . . . . 11 . . . 5344 1 48 . 1 1 21 21 GLY N N 15 110.9 0.05 . 1 . . . . 12 . . . 5344 1 49 . 1 1 21 21 GLY H H 1 8.28 0.01 . 1 . . . . 12 . . . 5344 1 50 . 1 1 21 21 GLY HA2 H 1 3.77 0.01 . 2 . . . . 12 . . . 5344 1 51 . 1 1 21 21 GLY HA3 H 1 3.66 0.01 . 2 . . . . 12 . . . 5344 1 52 . 1 1 22 22 LEU N N 15 116.6 0.05 . 1 . . . . 13 . . . 5344 1 53 . 1 1 22 22 LEU H H 1 7.79 0.01 . 1 . . . . 13 . . . 5344 1 54 . 1 1 22 22 LEU HA H 1 3.92 0.01 . 1 . . . . 13 . . . 5344 1 55 . 1 1 22 22 LEU HB2 H 1 0.65 0.01 . 1 . . . . 13 . . . 5344 1 56 . 1 1 22 22 LEU HB3 H 1 0.65 0.01 . 1 . . . . 13 . . . 5344 1 57 . 1 1 22 22 LEU HG H 1 1.10 0.01 . 1 . . . . 13 . . . 5344 1 58 . 1 1 22 22 LEU HD11 H 1 0.44 0.01 . 2 . . . . 13 . . . 5344 1 59 . 1 1 22 22 LEU HD12 H 1 0.44 0.01 . 2 . . . . 13 . . . 5344 1 60 . 1 1 22 22 LEU HD13 H 1 0.44 0.01 . 2 . . . . 13 . . . 5344 1 61 . 1 1 22 22 LEU HD21 H 1 0.19 0.01 . 2 . . . . 13 . . . 5344 1 62 . 1 1 22 22 LEU HD22 H 1 0.19 0.01 . 2 . . . . 13 . . . 5344 1 63 . 1 1 22 22 LEU HD23 H 1 0.19 0.01 . 2 . . . . 13 . . . 5344 1 64 . 1 1 23 23 SER N N 15 112.6 0.05 . 1 . . . . 14 . . . 5344 1 65 . 1 1 23 23 SER H H 1 7.53 0.01 . 1 . . . . 14 . . . 5344 1 66 . 1 1 23 23 SER HA H 1 5.04 0.01 . 1 . . . . 14 . . . 5344 1 67 . 1 1 23 23 SER HB2 H 1 3.93 0.01 . 2 . . . . 14 . . . 5344 1 68 . 1 1 23 23 SER HB3 H 1 3.74 0.01 . 2 . . . . 14 . . . 5344 1 69 . 1 1 25 25 GLY N N 15 115.9 0.05 . 1 . . . . 16 . . . 5344 1 70 . 1 1 25 25 GLY H H 1 8.76 0.01 . 1 . . . . 16 . . . 5344 1 71 . 1 1 25 25 GLY HA2 H 1 4.24 0.01 . 2 . . . . 16 . . . 5344 1 72 . 1 1 25 25 GLY HA3 H 1 3.56 0.01 . 2 . . . . 16 . . . 5344 1 73 . 1 1 26 26 THR N N 15 118.1 0.05 . 1 . . . . 17 . . . 5344 1 74 . 1 1 26 26 THR H H 1 7.59 0.01 . 1 . . . . 17 . . . 5344 1 75 . 1 1 26 26 THR HA H 1 4.07 0.01 . 1 . . . . 17 . . . 5344 1 76 . 1 1 26 26 THR HB H 1 3.90 0.01 . 1 . . . . 17 . . . 5344 1 77 . 1 1 26 26 THR HG21 H 1 1.18 0.01 . 1 . . . . 17 . . . 5344 1 78 . 1 1 26 26 THR HG22 H 1 1.18 0.01 . 1 . . . . 17 . . . 5344 1 79 . 1 1 26 26 THR HG23 H 1 1.18 0.01 . 1 . . . . 17 . . . 5344 1 80 . 1 1 27 27 VAL N N 15 126.4 0.05 . 1 . . . . 18 . . . 5344 1 81 . 1 1 27 27 VAL H H 1 8.19 0.01 . 1 . . . . 18 . . . 5344 1 82 . 1 1 27 27 VAL HA H 1 4.67 0.01 . 1 . . . . 18 . . . 5344 1 83 . 1 1 27 27 VAL HB H 1 1.93 0.01 . 1 . . . . 18 . . . 5344 1 84 . 1 1 27 27 VAL HG11 H 1 1.03 0.01 . 2 . . . . 18 . . . 5344 1 85 . 1 1 27 27 VAL HG12 H 1 1.03 0.01 . 2 . . . . 18 . . . 5344 1 86 . 1 1 27 27 VAL HG13 H 1 1.03 0.01 . 2 . . . . 18 . . . 5344 1 87 . 1 1 27 27 VAL HG21 H 1 0.84 0.01 . 2 . . . . 18 . . . 5344 1 88 . 1 1 27 27 VAL HG22 H 1 0.84 0.01 . 2 . . . . 18 . . . 5344 1 89 . 1 1 27 27 VAL HG23 H 1 0.84 0.01 . 2 . . . . 18 . . . 5344 1 90 . 1 1 28 28 VAL N N 15 122.0 0.05 . 1 . . . . 19 . . . 5344 1 91 . 1 1 28 28 VAL H H 1 9.21 0.01 . 1 . . . . 19 . . . 5344 1 92 . 1 1 28 28 VAL HA H 1 4.80 0.01 . 1 . . . . 19 . . . 5344 1 93 . 1 1 28 28 VAL HB H 1 2.04 0.01 . 1 . . . . 19 . . . 5344 1 94 . 1 1 29 29 LYS N N 15 121.2 0.05 . 1 . . . . 20 . . . 5344 1 95 . 1 1 29 29 LYS H H 1 8.52 0.01 . 1 . . . . 20 . . . 5344 1 96 . 1 1 29 29 LYS HA H 1 4.78 0.01 . 1 . . . . 20 . . . 5344 1 97 . 1 1 29 29 LYS HB2 H 1 1.81 0.01 . 1 . . . . 20 . . . 5344 1 98 . 1 1 29 29 LYS HB3 H 1 1.81 0.01 . 1 . . . . 20 . . . 5344 1 99 . 1 1 29 29 LYS HG2 H 1 1.42 0.01 . 2 . . . . 20 . . . 5344 1 100 . 1 1 29 29 LYS HG3 H 1 1.32 0.01 . 2 . . . . 20 . . . 5344 1 101 . 1 1 29 29 LYS HD2 H 1 1.61 0.01 . 1 . . . . 20 . . . 5344 1 102 . 1 1 29 29 LYS HD3 H 1 1.61 0.01 . 1 . . . . 20 . . . 5344 1 103 . 1 1 30 30 VAL N N 15 127.4 0.05 . 1 . . . . 21 . . . 5344 1 104 . 1 1 30 30 VAL H H 1 8.86 0.01 . 1 . . . . 21 . . . 5344 1 105 . 1 1 30 30 VAL HA H 1 4.78 0.01 . 1 . . . . 21 . . . 5344 1 106 . 1 1 30 30 VAL HB H 1 1.65 0.01 . 1 . . . . 21 . . . 5344 1 107 . 1 1 30 30 VAL HG11 H 1 0.65 0.01 . 1 . . . . 21 . . . 5344 1 108 . 1 1 30 30 VAL HG12 H 1 0.65 0.01 . 1 . . . . 21 . . . 5344 1 109 . 1 1 30 30 VAL HG13 H 1 0.65 0.01 . 1 . . . . 21 . . . 5344 1 110 . 1 1 30 30 VAL HG21 H 1 0.65 0.01 . 1 . . . . 21 . . . 5344 1 111 . 1 1 30 30 VAL HG22 H 1 0.65 0.01 . 1 . . . . 21 . . . 5344 1 112 . 1 1 30 30 VAL HG23 H 1 0.65 0.01 . 1 . . . . 21 . . . 5344 1 113 . 1 1 31 31 ALA N N 15 129.3 0.05 . 1 . . . . 22 . . . 5344 1 114 . 1 1 31 31 ALA H H 1 8.85 0.01 . 1 . . . . 22 . . . 5344 1 115 . 1 1 31 31 ALA HA H 1 5.23 0.01 . 1 . . . . 22 . . . 5344 1 116 . 1 1 31 31 ALA HB1 H 1 1.30 0.01 . 1 . . . . 22 . . . 5344 1 117 . 1 1 31 31 ALA HB2 H 1 1.30 0.01 . 1 . . . . 22 . . . 5344 1 118 . 1 1 31 31 ALA HB3 H 1 1.30 0.01 . 1 . . . . 22 . . . 5344 1 119 . 1 1 32 32 GLY N N 15 106.8 0.05 . 1 . . . . 23 . . . 5344 1 120 . 1 1 32 32 GLY H H 1 8.96 0.01 . 1 . . . . 23 . . . 5344 1 121 . 1 1 32 32 GLY HA2 H 1 5.25 0.01 . 2 . . . . 23 . . . 5344 1 122 . 1 1 32 32 GLY HA3 H 1 3.11 0.01 . 2 . . . . 23 . . . 5344 1 123 . 1 1 33 33 ALA N N 15 125.6 0.05 . 1 . . . . 24 . . . 5344 1 124 . 1 1 33 33 ALA H H 1 8.73 0.01 . 1 . . . . 24 . . . 5344 1 125 . 1 1 33 33 ALA HA H 1 4.92 0.01 . 1 . . . . 24 . . . 5344 1 126 . 1 1 33 33 ALA HB1 H 1 1.24 0.01 . 1 . . . . 24 . . . 5344 1 127 . 1 1 33 33 ALA HB2 H 1 1.24 0.01 . 1 . . . . 24 . . . 5344 1 128 . 1 1 33 33 ALA HB3 H 1 1.24 0.01 . 1 . . . . 24 . . . 5344 1 129 . 1 1 34 34 GLY N N 15 108.2 0.05 . 1 . . . . 25 . . . 5344 1 130 . 1 1 34 34 GLY H H 1 8.78 0.01 . 1 . . . . 25 . . . 5344 1 131 . 1 1 34 34 GLY HA2 H 1 3.77 0.01 . 1 . . . . 25 . . . 5344 1 132 . 1 1 34 34 GLY HA3 H 1 3.77 0.01 . 1 . . . . 25 . . . 5344 1 133 . 1 1 35 35 LEU N N 15 118.4 0.05 . 1 . . . . 26 . . . 5344 1 134 . 1 1 35 35 LEU H H 1 8.79 0.01 . 1 . . . . 26 . . . 5344 1 135 . 1 1 35 35 LEU HA H 1 4.04 0.01 . 1 . . . . 26 . . . 5344 1 136 . 1 1 35 35 LEU HB2 H 1 1.22 0.01 . 2 . . . . 26 . . . 5344 1 137 . 1 1 35 35 LEU HB3 H 1 1.11 0.01 . 2 . . . . 26 . . . 5344 1 138 . 1 1 35 35 LEU HD11 H 1 0.04 0.01 . 2 . . . . 26 . . . 5344 1 139 . 1 1 35 35 LEU HD12 H 1 0.04 0.01 . 2 . . . . 26 . . . 5344 1 140 . 1 1 35 35 LEU HD13 H 1 0.04 0.01 . 2 . . . . 26 . . . 5344 1 141 . 1 1 35 35 LEU HD21 H 1 -0.01 0.01 . 2 . . . . 26 . . . 5344 1 142 . 1 1 35 35 LEU HD22 H 1 -0.01 0.01 . 2 . . . . 26 . . . 5344 1 143 . 1 1 35 35 LEU HD23 H 1 -0.01 0.01 . 2 . . . . 26 . . . 5344 1 144 . 1 1 36 36 GLN N N 15 118.7 0.05 . 1 . . . . 27 . . . 5344 1 145 . 1 1 36 36 GLN H H 1 8.00 0.01 . 1 . . . . 27 . . . 5344 1 146 . 1 1 36 36 GLN HA H 1 4.22 0.01 . 1 . . . . 27 . . . 5344 1 147 . 1 1 36 36 GLN HB2 H 1 2.31 0.01 . 1 . . . . 27 . . . 5344 1 148 . 1 1 36 36 GLN HB3 H 1 2.31 0.01 . 1 . . . . 27 . . . 5344 1 149 . 1 1 36 36 GLN HG2 H 1 2.01 0.01 . 1 . . . . 27 . . . 5344 1 150 . 1 1 36 36 GLN HG3 H 1 2.01 0.01 . 1 . . . . 27 . . . 5344 1 151 . 1 1 37 37 ALA N N 15 110.6 0.05 . 1 . . . . 28 . . . 5344 1 152 . 1 1 37 37 ALA H H 1 8.34 0.01 . 1 . . . . 28 . . . 5344 1 153 . 1 1 37 37 ALA HA H 1 3.91 0.01 . 1 . . . . 28 . . . 5344 1 154 . 1 1 38 38 GLY N N 15 110.6 0.05 . 1 . . . . 29 . . . 5344 1 155 . 1 1 38 38 GLY H H 1 7.88 0.01 . 1 . . . . 29 . . . 5344 1 156 . 1 1 38 38 GLY HA2 H 1 3.99 0.01 . 2 . . . . 29 . . . 5344 1 157 . 1 1 38 38 GLY HA3 H 1 3.66 0.01 . 2 . . . . 29 . . . 5344 1 158 . 1 1 39 39 THR N N 15 118.6 0.05 . 1 . . . . 30 . . . 5344 1 159 . 1 1 39 39 THR H H 1 7.88 0.01 . 1 . . . . 30 . . . 5344 1 160 . 1 1 39 39 THR HA H 1 4.29 0.01 . 1 . . . . 30 . . . 5344 1 161 . 1 1 39 39 THR HB H 1 4.24 0.01 . 1 . . . . 30 . . . 5344 1 162 . 1 1 39 39 THR HG21 H 1 0.91 0.01 . 1 . . . . 30 . . . 5344 1 163 . 1 1 39 39 THR HG22 H 1 0.91 0.01 . 1 . . . . 30 . . . 5344 1 164 . 1 1 39 39 THR HG23 H 1 0.91 0.01 . 1 . . . . 30 . . . 5344 1 165 . 1 1 40 40 ALA N N 15 128.9 0.05 . 1 . . . . 31 . . . 5344 1 166 . 1 1 40 40 ALA H H 1 8.27 0.01 . 1 . . . . 31 . . . 5344 1 167 . 1 1 40 40 ALA HA H 1 5.03 0.01 . 1 . . . . 31 . . . 5344 1 168 . 1 1 40 40 ALA HB1 H 1 1.24 0.01 . 1 . . . . 31 . . . 5344 1 169 . 1 1 40 40 ALA HB2 H 1 1.24 0.01 . 1 . . . . 31 . . . 5344 1 170 . 1 1 40 40 ALA HB3 H 1 1.24 0.01 . 1 . . . . 31 . . . 5344 1 171 . 1 1 41 41 TYR N N 15 119.7 0.05 . 1 . . . . 32 . . . 5344 1 172 . 1 1 41 41 TYR H H 1 9.19 0.01 . 1 . . . . 32 . . . 5344 1 173 . 1 1 41 41 TYR HA H 1 4.49 0.01 . 1 . . . . 32 . . . 5344 1 174 . 1 1 41 41 TYR HB2 H 1 2.38 0.01 . 1 . . . . 32 . . . 5344 1 175 . 1 1 41 41 TYR HB3 H 1 2.38 0.01 . 1 . . . . 32 . . . 5344 1 176 . 1 1 41 41 TYR HD1 H 1 6.75 0.01 . 1 . . . . 32 . . . 5344 1 177 . 1 1 41 41 TYR HD2 H 1 6.75 0.01 . 1 . . . . 32 . . . 5344 1 178 . 1 1 42 42 ASP N N 15 121.6 0.05 . 1 . . . . 33 . . . 5344 1 179 . 1 1 42 42 ASP H H 1 9.02 0.01 . 1 . . . . 33 . . . 5344 1 180 . 1 1 42 42 ASP HA H 1 4.69 0.01 . 1 . . . . 33 . . . 5344 1 181 . 1 1 42 42 ASP HB2 H 1 3.18 0.01 . 2 . . . . 33 . . . 5344 1 182 . 1 1 42 42 ASP HB3 H 1 2.58 0.01 . 2 . . . . 33 . . . 5344 1 183 . 1 1 43 43 VAL N N 15 123.4 0.05 . 1 . . . . 34 . . . 5344 1 184 . 1 1 43 43 VAL H H 1 8.50 0.01 . 1 . . . . 34 . . . 5344 1 185 . 1 1 43 43 VAL HA H 1 4.75 0.01 . 1 . . . . 34 . . . 5344 1 186 . 1 1 43 43 VAL HB H 1 1.82 0.01 . 1 . . . . 34 . . . 5344 1 187 . 1 1 43 43 VAL HG11 H 1 0.69 0.01 . 1 . . . . 34 . . . 5344 1 188 . 1 1 43 43 VAL HG12 H 1 0.69 0.01 . 1 . . . . 34 . . . 5344 1 189 . 1 1 43 43 VAL HG13 H 1 0.69 0.01 . 1 . . . . 34 . . . 5344 1 190 . 1 1 43 43 VAL HG21 H 1 0.69 0.01 . 1 . . . . 34 . . . 5344 1 191 . 1 1 43 43 VAL HG22 H 1 0.69 0.01 . 1 . . . . 34 . . . 5344 1 192 . 1 1 43 43 VAL HG23 H 1 0.69 0.01 . 1 . . . . 34 . . . 5344 1 193 . 1 1 44 44 GLY N N 15 109.2 0.05 . 1 . . . . 35 . . . 5344 1 194 . 1 1 44 44 GLY H H 1 8.03 0.01 . 1 . . . . 35 . . . 5344 1 195 . 1 1 44 44 GLY HA2 H 1 4.52 0.01 . 2 . . . . 35 . . . 5344 1 196 . 1 1 44 44 GLY HA3 H 1 3.42 0.01 . 2 . . . . 35 . . . 5344 1 197 . 1 1 45 45 GLN N N 15 122.8 0.05 . 1 . . . . 36 . . . 5344 1 198 . 1 1 45 45 GLN H H 1 9.39 0.01 . 1 . . . . 36 . . . 5344 1 199 . 1 1 45 45 GLN HA H 1 4.83 0.01 . 1 . . . . 36 . . . 5344 1 200 . 1 1 45 45 GLN HB2 H 1 2.15 0.01 . 1 . . . . 36 . . . 5344 1 201 . 1 1 45 45 GLN HB3 H 1 2.15 0.01 . 1 . . . . 36 . . . 5344 1 202 . 1 1 45 45 GLN NE2 N 15 113.5 0.05 . 1 . . . . 36 . . . 5344 1 203 . 1 1 45 45 GLN HE21 H 1 9.43 0.01 . 2 . . . . 36 . . . 5344 1 204 . 1 1 45 45 GLN HE22 H 1 6.03 0.01 . 2 . . . . 36 . . . 5344 1 205 . 1 1 46 46 CYS N N 15 122.8 0.05 . 1 . . . . 37 . . . 5344 1 206 . 1 1 46 46 CYS H H 1 8.89 0.01 . 1 . . . . 37 . . . 5344 1 207 . 1 1 46 46 CYS HA H 1 5.48 0.01 . 1 . . . . 37 . . . 5344 1 208 . 1 1 46 46 CYS HB2 H 1 2.48 0.01 . 1 . . . . 37 . . . 5344 1 209 . 1 1 46 46 CYS HB3 H 1 2.48 0.01 . 1 . . . . 37 . . . 5344 1 210 . 1 1 47 47 ALA N N 15 122.2 0.05 . 1 . . . . 38 . . . 5344 1 211 . 1 1 47 47 ALA H H 1 9.30 0.01 . 1 . . . . 38 . . . 5344 1 212 . 1 1 47 47 ALA HA H 1 4.85 0.01 . 1 . . . . 38 . . . 5344 1 213 . 1 1 47 47 ALA HB1 H 1 1.25 0.01 . 1 . . . . 38 . . . 5344 1 214 . 1 1 47 47 ALA HB2 H 1 1.25 0.01 . 1 . . . . 38 . . . 5344 1 215 . 1 1 47 47 ALA HB3 H 1 1.25 0.01 . 1 . . . . 38 . . . 5344 1 216 . 1 1 48 48 TRP N N 15 123.4 0.05 . 1 . . . . 39 . . . 5344 1 217 . 1 1 48 48 TRP H H 1 8.35 0.01 . 1 . . . . 39 . . . 5344 1 218 . 1 1 48 48 TRP HA H 1 4.99 0.01 . 1 . . . . 39 . . . 5344 1 219 . 1 1 48 48 TRP HB2 H 1 3.13 0.01 . 1 . . . . 39 . . . 5344 1 220 . 1 1 48 48 TRP HB3 H 1 3.13 0.01 . 1 . . . . 39 . . . 5344 1 221 . 1 1 48 48 TRP NE1 N 15 128.4 0.05 . 1 . . . . 39 . . . 5344 1 222 . 1 1 48 48 TRP HD1 H 1 7.19 0.01 . 1 . . . . 39 . . . 5344 1 223 . 1 1 48 48 TRP HE1 H 1 9.79 0.01 . 1 . . . . 39 . . . 5344 1 224 . 1 1 48 48 TRP HZ2 H 1 7.52 0.01 . 1 . . . . 39 . . . 5344 1 225 . 1 1 49 49 VAL N N 15 119.2 0.05 . 1 . . . . 40 . . . 5344 1 226 . 1 1 49 49 VAL H H 1 8.20 0.01 . 1 . . . . 40 . . . 5344 1 227 . 1 1 49 49 VAL HA H 1 4.17 0.01 . 1 . . . . 40 . . . 5344 1 228 . 1 1 49 49 VAL HB H 1 1.42 0.01 . 1 . . . . 40 . . . 5344 1 229 . 1 1 49 49 VAL HG11 H 1 0.06 0.01 . 2 . . . . 40 . . . 5344 1 230 . 1 1 49 49 VAL HG12 H 1 0.06 0.01 . 2 . . . . 40 . . . 5344 1 231 . 1 1 49 49 VAL HG13 H 1 0.06 0.01 . 2 . . . . 40 . . . 5344 1 232 . 1 1 49 49 VAL HG21 H 1 -0.56 0.01 . 2 . . . . 40 . . . 5344 1 233 . 1 1 49 49 VAL HG22 H 1 -0.56 0.01 . 2 . . . . 40 . . . 5344 1 234 . 1 1 49 49 VAL HG23 H 1 -0.56 0.01 . 2 . . . . 40 . . . 5344 1 235 . 1 1 50 50 ASP N N 15 118.8 0.05 . 1 . . . . 41 . . . 5344 1 236 . 1 1 50 50 ASP H H 1 8.32 0.01 . 1 . . . . 41 . . . 5344 1 237 . 1 1 50 50 ASP HA H 1 4.61 0.01 . 1 . . . . 41 . . . 5344 1 238 . 1 1 50 50 ASP HB2 H 1 2.81 0.01 . 2 . . . . 41 . . . 5344 1 239 . 1 1 50 50 ASP HB3 H 1 2.46 0.01 . 2 . . . . 41 . . . 5344 1 240 . 1 1 51 51 THR N N 15 114.7 0.05 . 1 . . . . 42 . . . 5344 1 241 . 1 1 51 51 THR H H 1 8.82 0.01 . 1 . . . . 42 . . . 5344 1 242 . 1 1 51 51 THR HA H 1 4.14 0.01 . 1 . . . . 42 . . . 5344 1 243 . 1 1 51 51 THR HB H 1 3.87 0.01 . 1 . . . . 42 . . . 5344 1 244 . 1 1 51 51 THR HG21 H 1 1.18 0.01 . 1 . . . . 42 . . . 5344 1 245 . 1 1 51 51 THR HG22 H 1 1.18 0.01 . 1 . . . . 42 . . . 5344 1 246 . 1 1 51 51 THR HG23 H 1 1.18 0.01 . 1 . . . . 42 . . . 5344 1 247 . 1 1 52 52 GLY N N 15 127.1 0.05 . 1 . . . . 43 . . . 5344 1 248 . 1 1 52 52 GLY H H 1 8.79 0.01 . 1 . . . . 43 . . . 5344 1 249 . 1 1 52 52 GLY HA2 H 1 4.09 0.01 . 2 . . . . 43 . . . 5344 1 250 . 1 1 52 52 GLY HA3 H 1 3.65 0.01 . 2 . . . . 43 . . . 5344 1 251 . 1 1 53 53 VAL N N 15 121.1 0.05 . 1 . . . . 44 . . . 5344 1 252 . 1 1 53 53 VAL H H 1 8.06 0.01 . 1 . . . . 44 . . . 5344 1 253 . 1 1 53 53 VAL HA H 1 4.27 0.01 . 1 . . . . 44 . . . 5344 1 254 . 1 1 53 53 VAL HB H 1 1.63 0.01 . 1 . . . . 44 . . . 5344 1 255 . 1 1 53 53 VAL HG11 H 1 0.82 0.01 . 2 . . . . 44 . . . 5344 1 256 . 1 1 53 53 VAL HG12 H 1 0.82 0.01 . 2 . . . . 44 . . . 5344 1 257 . 1 1 53 53 VAL HG13 H 1 0.82 0.01 . 2 . . . . 44 . . . 5344 1 258 . 1 1 53 53 VAL HG21 H 1 0.60 0.01 . 2 . . . . 44 . . . 5344 1 259 . 1 1 53 53 VAL HG22 H 1 0.60 0.01 . 2 . . . . 44 . . . 5344 1 260 . 1 1 53 53 VAL HG23 H 1 0.60 0.01 . 2 . . . . 44 . . . 5344 1 261 . 1 1 54 54 LEU N N 15 128.6 0.05 . 1 . . . . 45 . . . 5344 1 262 . 1 1 54 54 LEU H H 1 7.90 0.01 . 1 . . . . 45 . . . 5344 1 263 . 1 1 54 54 LEU HA H 1 4.38 0.01 . 1 . . . . 45 . . . 5344 1 264 . 1 1 54 54 LEU HB2 H 1 1.06 0.01 . 2 . . . . 45 . . . 5344 1 265 . 1 1 54 54 LEU HB3 H 1 0.56 0.01 . 2 . . . . 45 . . . 5344 1 266 . 1 1 54 54 LEU HD11 H 1 -0.35 0.01 . 2 . . . . 45 . . . 5344 1 267 . 1 1 54 54 LEU HD12 H 1 -0.35 0.01 . 2 . . . . 45 . . . 5344 1 268 . 1 1 54 54 LEU HD13 H 1 -0.35 0.01 . 2 . . . . 45 . . . 5344 1 269 . 1 1 55 55 ALA N N 15 125.5 0.05 . 1 . . . . 46 . . . 5344 1 270 . 1 1 55 55 ALA H H 1 8.63 0.01 . 1 . . . . 46 . . . 5344 1 271 . 1 1 55 55 ALA HA H 1 4.84 0.01 . 1 . . . . 46 . . . 5344 1 272 . 1 1 55 55 ALA HB1 H 1 0.85 0.01 . 1 . . . . 46 . . . 5344 1 273 . 1 1 55 55 ALA HB2 H 1 0.85 0.01 . 1 . . . . 46 . . . 5344 1 274 . 1 1 55 55 ALA HB3 H 1 0.85 0.01 . 1 . . . . 46 . . . 5344 1 275 . 1 1 56 56 CYS N N 15 119.0 0.05 . 1 . . . . 47 . . . 5344 1 276 . 1 1 56 56 CYS H H 1 9.16 0.01 . 1 . . . . 47 . . . 5344 1 277 . 1 1 56 56 CYS HA H 1 5.51 0.01 . 1 . . . . 47 . . . 5344 1 278 . 1 1 56 56 CYS HB2 H 1 3.24 0.01 . 2 . . . . 47 . . . 5344 1 279 . 1 1 56 56 CYS HB3 H 1 3.03 0.01 . 2 . . . . 47 . . . 5344 1 280 . 1 1 57 57 ASN N N 15 115.7 0.05 . 1 . . . . 48 . . . 5344 1 281 . 1 1 57 57 ASN H H 1 7.73 0.01 . 1 . . . . 48 . . . 5344 1 282 . 1 1 57 57 ASN HA H 1 5.43 0.01 . 1 . . . . 48 . . . 5344 1 283 . 1 1 57 57 ASN HB2 H 1 2.35 0.01 . 2 . . . . 48 . . . 5344 1 284 . 1 1 57 57 ASN HB3 H 1 1.25 0.01 . 2 . . . . 48 . . . 5344 1 285 . 1 1 57 57 ASN ND2 N 15 116.9 0.05 . 1 . . . . 48 . . . 5344 1 286 . 1 1 57 57 ASN HD21 H 1 8.77 0.01 . 2 . . . . 48 . . . 5344 1 287 . 1 1 57 57 ASN HD22 H 1 7.25 0.01 . 2 . . . . 48 . . . 5344 1 288 . 1 1 59 59 ALA N N 15 119.1 0.05 . 1 . . . . 50 . . . 5344 1 289 . 1 1 59 59 ALA H H 1 6.93 0.01 . 1 . . . . 50 . . . 5344 1 290 . 1 1 59 59 ALA HA H 1 3.95 0.01 . 1 . . . . 50 . . . 5344 1 291 . 1 1 59 59 ALA HB1 H 1 1.40 0.01 . 1 . . . . 50 . . . 5344 1 292 . 1 1 59 59 ALA HB2 H 1 1.40 0.01 . 1 . . . . 50 . . . 5344 1 293 . 1 1 59 59 ALA HB3 H 1 1.40 0.01 . 1 . . . . 50 . . . 5344 1 294 . 1 1 60 60 ASP N N 15 111.1 0.05 . 1 . . . . 51 . . . 5344 1 295 . 1 1 60 60 ASP H H 1 6.46 0.01 . 1 . . . . 51 . . . 5344 1 296 . 1 1 60 60 ASP HA H 1 5.11 0.01 . 1 . . . . 51 . . . 5344 1 297 . 1 1 60 60 ASP HB2 H 1 3.24 0.01 . 2 . . . . 51 . . . 5344 1 298 . 1 1 60 60 ASP HB3 H 1 2.30 0.01 . 2 . . . . 51 . . . 5344 1 299 . 1 1 61 61 PHE N N 15 117.6 0.05 . 1 . . . . 52 . . . 5344 1 300 . 1 1 61 61 PHE H H 1 7.19 0.01 . 1 . . . . 52 . . . 5344 1 301 . 1 1 61 61 PHE HA H 1 5.15 0.01 . 1 . . . . 52 . . . 5344 1 302 . 1 1 61 61 PHE HB2 H 1 3.25 0.01 . 1 . . . . 52 . . . 5344 1 303 . 1 1 61 61 PHE HB3 H 1 3.25 0.01 . 1 . . . . 52 . . . 5344 1 304 . 1 1 61 61 PHE HD1 H 1 7.37 0.01 . 1 . . . . 52 . . . 5344 1 305 . 1 1 61 61 PHE HD2 H 1 7.37 0.01 . 1 . . . . 52 . . . 5344 1 306 . 1 1 61 61 PHE HE1 H 1 7.37 0.01 . 1 . . . . 52 . . . 5344 1 307 . 1 1 61 61 PHE HE2 H 1 7.37 0.01 . 1 . . . . 52 . . . 5344 1 308 . 1 1 62 62 SER N N 15 114.9 0.05 . 1 . . . . 53 . . . 5344 1 309 . 1 1 62 62 SER H H 1 8.88 0.01 . 1 . . . . 53 . . . 5344 1 310 . 1 1 62 62 SER HA H 1 4.92 0.01 . 1 . . . . 53 . . . 5344 1 311 . 1 1 62 62 SER HB2 H 1 3.90 0.01 . 2 . . . . 53 . . . 5344 1 312 . 1 1 62 62 SER HB3 H 1 3.70 0.01 . 2 . . . . 53 . . . 5344 1 313 . 1 1 63 63 SER N N 15 118.8 0.05 . 1 . . . . 54 . . . 5344 1 314 . 1 1 63 63 SER H H 1 8.48 0.01 . 1 . . . . 54 . . . 5344 1 315 . 1 1 63 63 SER HA H 1 5.54 0.01 . 1 . . . . 54 . . . 5344 1 316 . 1 1 63 63 SER HB2 H 1 3.79 0.01 . 1 . . . . 54 . . . 5344 1 317 . 1 1 63 63 SER HB3 H 1 3.79 0.01 . 1 . . . . 54 . . . 5344 1 318 . 1 1 64 64 VAL N N 15 120.1 0.05 . 1 . . . . 55 . . . 5344 1 319 . 1 1 64 64 VAL H H 1 9.07 0.01 . 1 . . . . 55 . . . 5344 1 320 . 1 1 64 64 VAL HA H 1 4.76 0.01 . 1 . . . . 55 . . . 5344 1 321 . 1 1 64 64 VAL HG11 H 1 2.01 0.01 . 2 . . . . 55 . . . 5344 1 322 . 1 1 64 64 VAL HG12 H 1 2.01 0.01 . 2 . . . . 55 . . . 5344 1 323 . 1 1 64 64 VAL HG13 H 1 2.01 0.01 . 2 . . . . 55 . . . 5344 1 324 . 1 1 64 64 VAL HG21 H 1 0.72 0.01 . 2 . . . . 55 . . . 5344 1 325 . 1 1 64 64 VAL HG22 H 1 0.72 0.01 . 2 . . . . 55 . . . 5344 1 326 . 1 1 64 64 VAL HG23 H 1 0.72 0.01 . 2 . . . . 55 . . . 5344 1 327 . 1 1 65 65 THR N N 15 120.6 0.05 . 1 . . . . 56 . . . 5344 1 328 . 1 1 65 65 THR H H 1 8.52 0.01 . 1 . . . . 56 . . . 5344 1 329 . 1 1 65 65 THR HA H 1 4.92 0.01 . 1 . . . . 56 . . . 5344 1 330 . 1 1 65 65 THR HB H 1 3.85 0.01 . 1 . . . . 56 . . . 5344 1 331 . 1 1 65 65 THR HG21 H 1 1.00 0.01 . 1 . . . . 56 . . . 5344 1 332 . 1 1 65 65 THR HG22 H 1 1.00 0.01 . 1 . . . . 56 . . . 5344 1 333 . 1 1 65 65 THR HG23 H 1 1.00 0.01 . 1 . . . . 56 . . . 5344 1 334 . 1 1 66 66 ALA N N 15 129.3 0.05 . 1 . . . . 57 . . . 5344 1 335 . 1 1 66 66 ALA H H 1 8.48 0.01 . 1 . . . . 57 . . . 5344 1 336 . 1 1 66 66 ALA HA H 1 4.25 0.01 . 1 . . . . 57 . . . 5344 1 337 . 1 1 66 66 ALA HB1 H 1 1.40 0.01 . 1 . . . . 57 . . . 5344 1 338 . 1 1 66 66 ALA HB2 H 1 1.40 0.01 . 1 . . . . 57 . . . 5344 1 339 . 1 1 66 66 ALA HB3 H 1 1.40 0.01 . 1 . . . . 57 . . . 5344 1 340 . 1 1 67 67 ASP N N 15 123.7 0.05 . 1 . . . . 58 . . . 5344 1 341 . 1 1 67 67 ASP H H 1 8.88 0.01 . 1 . . . . 58 . . . 5344 1 342 . 1 1 67 67 ASP HA H 1 4.54 0.01 . 1 . . . . 58 . . . 5344 1 343 . 1 1 67 67 ASP HB2 H 1 3.37 0.01 . 2 . . . . 58 . . . 5344 1 344 . 1 1 67 67 ASP HB3 H 1 2.90 0.01 . 2 . . . . 58 . . . 5344 1 345 . 1 1 68 68 ALA N N 15 118.1 0.05 . 1 . . . . 59 . . . 5344 1 346 . 1 1 68 68 ALA H H 1 8.20 0.01 . 1 . . . . 59 . . . 5344 1 347 . 1 1 68 68 ALA HA H 1 4.09 0.01 . 1 . . . . 59 . . . 5344 1 348 . 1 1 68 68 ALA HB1 H 1 1.39 0.01 . 1 . . . . 59 . . . 5344 1 349 . 1 1 68 68 ALA HB2 H 1 1.39 0.01 . 1 . . . . 59 . . . 5344 1 350 . 1 1 68 68 ALA HB3 H 1 1.39 0.01 . 1 . . . . 59 . . . 5344 1 351 . 1 1 69 69 ASN N N 15 113.8 0.05 . 1 . . . . 60 . . . 5344 1 352 . 1 1 69 69 ASN H H 1 8.24 0.01 . 1 . . . . 60 . . . 5344 1 353 . 1 1 69 69 ASN HA H 1 4.86 0.01 . 1 . . . . 60 . . . 5344 1 354 . 1 1 69 69 ASN HB2 H 1 2.98 0.01 . 2 . . . . 60 . . . 5344 1 355 . 1 1 69 69 ASN HB3 H 1 2.82 0.01 . 2 . . . . 60 . . . 5344 1 356 . 1 1 69 69 ASN ND2 N 15 113.9 0.05 . 1 . . . . 60 . . . 5344 1 357 . 1 1 69 69 ASN HD21 H 1 7.77 0.01 . 2 . . . . 60 . . . 5344 1 358 . 1 1 69 69 ASN HD22 H 1 6.86 0.01 . 2 . . . . 60 . . . 5344 1 359 . 1 1 70 70 GLY N N 15 110.1 0.05 . 1 . . . . 61 . . . 5344 1 360 . 1 1 70 70 GLY H H 1 8.53 0.01 . 1 . . . . 61 . . . 5344 1 361 . 1 1 70 70 GLY HA2 H 1 4.14 0.01 . 2 . . . . 61 . . . 5344 1 362 . 1 1 70 70 GLY HA3 H 1 3.19 0.01 . 2 . . . . 61 . . . 5344 1 363 . 1 1 71 71 SER N N 15 115.3 0.05 . 1 . . . . 62 . . . 5344 1 364 . 1 1 71 71 SER H H 1 8.31 0.01 . 1 . . . . 62 . . . 5344 1 365 . 1 1 71 71 SER HA H 1 5.25 0.01 . 1 . . . . 62 . . . 5344 1 366 . 1 1 71 71 SER HB2 H 1 3.89 0.01 . 1 . . . . 62 . . . 5344 1 367 . 1 1 71 71 SER HB3 H 1 3.89 0.01 . 1 . . . . 62 . . . 5344 1 368 . 1 1 72 72 ALA N N 15 122.8 0.05 . 1 . . . . 63 . . . 5344 1 369 . 1 1 72 72 ALA H H 1 8.14 0.01 . 1 . . . . 63 . . . 5344 1 370 . 1 1 72 72 ALA HA H 1 4.67 0.01 . 1 . . . . 63 . . . 5344 1 371 . 1 1 72 72 ALA HB1 H 1 0.99 0.01 . 1 . . . . 63 . . . 5344 1 372 . 1 1 72 72 ALA HB2 H 1 0.99 0.01 . 1 . . . . 63 . . . 5344 1 373 . 1 1 72 72 ALA HB3 H 1 0.99 0.01 . 1 . . . . 63 . . . 5344 1 374 . 1 1 73 73 SER N N 15 113.9 0.05 . 1 . . . . 64 . . . 5344 1 375 . 1 1 73 73 SER H H 1 8.42 0.01 . 1 . . . . 64 . . . 5344 1 376 . 1 1 73 73 SER HA H 1 5.41 0.01 . 1 . . . . 64 . . . 5344 1 377 . 1 1 73 73 SER HB2 H 1 3.79 0.01 . 1 . . . . 64 . . . 5344 1 378 . 1 1 73 73 SER HB3 H 1 3.79 0.01 . 1 . . . . 64 . . . 5344 1 379 . 1 1 74 74 THR N N 15 117.0 0.05 . 1 . . . . 65 . . . 5344 1 380 . 1 1 74 74 THR H H 1 8.93 0.01 . 1 . . . . 65 . . . 5344 1 381 . 1 1 74 74 THR HA H 1 4.68 0.01 . 1 . . . . 65 . . . 5344 1 382 . 1 1 74 74 THR HB H 1 4.15 0.01 . 1 . . . . 65 . . . 5344 1 383 . 1 1 74 74 THR HG21 H 1 0.89 0.01 . 1 . . . . 65 . . . 5344 1 384 . 1 1 74 74 THR HG22 H 1 0.89 0.01 . 1 . . . . 65 . . . 5344 1 385 . 1 1 74 74 THR HG23 H 1 0.89 0.01 . 1 . . . . 65 . . . 5344 1 386 . 1 1 75 75 SER N N 15 118.8 0.05 . 1 . . . . 66 . . . 5344 1 387 . 1 1 75 75 SER H H 1 8.35 0.01 . 1 . . . . 66 . . . 5344 1 388 . 1 1 75 75 SER HA H 1 5.53 0.01 . 1 . . . . 66 . . . 5344 1 389 . 1 1 75 75 SER HB2 H 1 3.69 0.01 . 1 . . . . 66 . . . 5344 1 390 . 1 1 75 75 SER HB3 H 1 3.69 0.01 . 1 . . . . 66 . . . 5344 1 391 . 1 1 76 76 LEU N N 15 124.3 0.05 . 1 . . . . 67 . . . 5344 1 392 . 1 1 76 76 LEU H H 1 8.88 0.01 . 1 . . . . 67 . . . 5344 1 393 . 1 1 76 76 LEU HA H 1 4.68 0.01 . 1 . . . . 67 . . . 5344 1 394 . 1 1 76 76 LEU HB2 H 1 1.45 0.01 . 2 . . . . 67 . . . 5344 1 395 . 1 1 76 76 LEU HB3 H 1 1.08 0.01 . 2 . . . . 67 . . . 5344 1 396 . 1 1 77 77 THR N N 15 125.6 0.05 . 1 . . . . 68 . . . 5344 1 397 . 1 1 77 77 THR H H 1 9.10 0.01 . 1 . . . . 68 . . . 5344 1 398 . 1 1 77 77 THR HA H 1 4.67 0.01 . 1 . . . . 68 . . . 5344 1 399 . 1 1 77 77 THR HB H 1 3.97 0.01 . 1 . . . . 68 . . . 5344 1 400 . 1 1 77 77 THR HG21 H 1 0.97 0.01 . 1 . . . . 68 . . . 5344 1 401 . 1 1 77 77 THR HG22 H 1 0.97 0.01 . 1 . . . . 68 . . . 5344 1 402 . 1 1 77 77 THR HG23 H 1 0.97 0.01 . 1 . . . . 68 . . . 5344 1 403 . 1 1 78 78 VAL N N 15 122.2 0.05 . 1 . . . . 69 . . . 5344 1 404 . 1 1 78 78 VAL H H 1 8.78 0.01 . 1 . . . . 69 . . . 5344 1 405 . 1 1 78 78 VAL HA H 1 4.17 0.01 . 1 . . . . 69 . . . 5344 1 406 . 1 1 78 78 VAL HB H 1 1.90 0.01 . 1 . . . . 69 . . . 5344 1 407 . 1 1 78 78 VAL HG11 H 1 1.03 0.01 . 2 . . . . 69 . . . 5344 1 408 . 1 1 78 78 VAL HG12 H 1 1.03 0.01 . 2 . . . . 69 . . . 5344 1 409 . 1 1 78 78 VAL HG13 H 1 1.03 0.01 . 2 . . . . 69 . . . 5344 1 410 . 1 1 78 78 VAL HG21 H 1 0.86 0.01 . 2 . . . . 69 . . . 5344 1 411 . 1 1 78 78 VAL HG22 H 1 0.86 0.01 . 2 . . . . 69 . . . 5344 1 412 . 1 1 78 78 VAL HG23 H 1 0.86 0.01 . 2 . . . . 69 . . . 5344 1 413 . 1 1 79 79 ARG N N 15 117.9 0.05 . 1 . . . . 70 . . . 5344 1 414 . 1 1 79 79 ARG H H 1 8.65 0.01 . 1 . . . . 70 . . . 5344 1 415 . 1 1 79 79 ARG HA H 1 5.04 0.01 . 1 . . . . 70 . . . 5344 1 416 . 1 1 79 79 ARG HB2 H 1 2.22 0.01 . 2 . . . . 70 . . . 5344 1 417 . 1 1 79 79 ARG HB3 H 1 1.56 0.01 . 2 . . . . 70 . . . 5344 1 418 . 1 1 80 80 ARG N N 15 126.5 0.05 . 1 . . . . 71 . . . 5344 1 419 . 1 1 80 80 ARG H H 1 9.41 0.01 . 1 . . . . 71 . . . 5344 1 420 . 1 1 80 80 ARG HA H 1 2.15 0.01 . 1 . . . . 71 . . . 5344 1 421 . 1 1 80 80 ARG HB2 H 1 1.51 0.01 . 2 . . . . 71 . . . 5344 1 422 . 1 1 80 80 ARG HB3 H 1 1.05 0.01 . 2 . . . . 71 . . . 5344 1 423 . 1 1 80 80 ARG HE H 1 6.90 0.01 . 1 . . . . 71 . . . 5344 1 424 . 1 1 81 81 SER N N 15 108.5 0.05 . 1 . . . . 72 . . . 5344 1 425 . 1 1 81 81 SER H H 1 7.41 0.01 . 1 . . . . 72 . . . 5344 1 426 . 1 1 81 81 SER HA H 1 5.35 0.01 . 1 . . . . 72 . . . 5344 1 427 . 1 1 81 81 SER HB2 H 1 3.52 0.01 . 1 . . . . 72 . . . 5344 1 428 . 1 1 81 81 SER HB3 H 1 3.52 0.01 . 1 . . . . 72 . . . 5344 1 429 . 1 1 82 82 PHE N N 15 116.6 0.05 . 1 . . . . 73 . . . 5344 1 430 . 1 1 82 82 PHE H H 1 8.41 0.01 . 1 . . . . 73 . . . 5344 1 431 . 1 1 82 82 PHE HA H 1 4.94 0.01 . 1 . . . . 73 . . . 5344 1 432 . 1 1 82 82 PHE HB2 H 1 2.87 0.01 . 1 . . . . 73 . . . 5344 1 433 . 1 1 82 82 PHE HB3 H 1 2.87 0.01 . 1 . . . . 73 . . . 5344 1 434 . 1 1 82 82 PHE HD1 H 1 6.77 0.01 . 1 . . . . 73 . . . 5344 1 435 . 1 1 82 82 PHE HD2 H 1 6.77 0.01 . 1 . . . . 73 . . . 5344 1 436 . 1 1 83 83 GLU N N 15 121.9 0.05 . 1 . . . . 74 . . . 5344 1 437 . 1 1 83 83 GLU H H 1 8.89 0.01 . 1 . . . . 74 . . . 5344 1 438 . 1 1 83 83 GLU HA H 1 4.28 0.01 . 1 . . . . 74 . . . 5344 1 439 . 1 1 83 83 GLU HB2 H 1 2.38 0.01 . 2 . . . . 74 . . . 5344 1 440 . 1 1 83 83 GLU HB3 H 1 2.08 0.01 . 2 . . . . 74 . . . 5344 1 441 . 1 1 84 84 GLY N N 15 115.8 0.05 . 1 . . . . 75 . . . 5344 1 442 . 1 1 84 84 GLY H H 1 9.16 0.01 . 1 . . . . 75 . . . 5344 1 443 . 1 1 84 84 GLY HA2 H 1 4.94 0.01 . 2 . . . . 75 . . . 5344 1 444 . 1 1 84 84 GLY HA3 H 1 3.33 0.01 . 2 . . . . 75 . . . 5344 1 445 . 1 1 85 85 PHE N N 15 124.0 0.05 . 1 . . . . 76 . . . 5344 1 446 . 1 1 85 85 PHE H H 1 9.44 0.01 . 1 . . . . 76 . . . 5344 1 447 . 1 1 85 85 PHE HA H 1 5.29 0.01 . 1 . . . . 76 . . . 5344 1 448 . 1 1 85 85 PHE HB2 H 1 2.93 0.01 . 2 . . . . 76 . . . 5344 1 449 . 1 1 85 85 PHE HB3 H 1 2.63 0.01 . 2 . . . . 76 . . . 5344 1 450 . 1 1 86 86 LEU N N 15 123.0 0.05 . 1 . . . . 77 . . . 5344 1 451 . 1 1 86 86 LEU H H 1 9.40 0.01 . 1 . . . . 77 . . . 5344 1 452 . 1 1 86 86 LEU HA H 1 4.82 0.01 . 1 . . . . 77 . . . 5344 1 453 . 1 1 86 86 LEU HB2 H 1 2.15 0.01 . 2 . . . . 77 . . . 5344 1 454 . 1 1 86 86 LEU HB3 H 1 1.86 0.01 . 2 . . . . 77 . . . 5344 1 455 . 1 1 87 87 PHE N N 15 122.0 0.05 . 1 . . . . 78 . . . 5344 1 456 . 1 1 87 87 PHE H H 1 9.31 0.01 . 1 . . . . 78 . . . 5344 1 457 . 1 1 87 87 PHE HA H 1 5.36 0.01 . 1 . . . . 78 . . . 5344 1 458 . 1 1 87 87 PHE HB2 H 1 3.37 0.01 . 1 . . . . 78 . . . 5344 1 459 . 1 1 87 87 PHE HB3 H 1 3.37 0.01 . 1 . . . . 78 . . . 5344 1 460 . 1 1 88 88 ASP N N 15 116.3 0.05 . 1 . . . . 79 . . . 5344 1 461 . 1 1 88 88 ASP H H 1 7.47 0.01 . 1 . . . . 79 . . . 5344 1 462 . 1 1 88 88 ASP HA H 1 4.38 0.01 . 1 . . . . 79 . . . 5344 1 463 . 1 1 88 88 ASP HB2 H 1 3.02 0.01 . 2 . . . . 79 . . . 5344 1 464 . 1 1 88 88 ASP HB3 H 1 2.32 0.01 . 2 . . . . 79 . . . 5344 1 465 . 1 1 89 89 GLY N N 15 108.3 0.05 . 1 . . . . 80 . . . 5344 1 466 . 1 1 89 89 GLY H H 1 8.25 0.01 . 1 . . . . 80 . . . 5344 1 467 . 1 1 89 89 GLY HA2 H 1 4.38 0.01 . 2 . . . . 80 . . . 5344 1 468 . 1 1 89 89 GLY HA3 H 1 3.69 0.01 . 2 . . . . 80 . . . 5344 1 469 . 1 1 90 90 THR N N 15 117.2 0.05 . 1 . . . . 81 . . . 5344 1 470 . 1 1 90 90 THR H H 1 8.10 0.01 . 1 . . . . 81 . . . 5344 1 471 . 1 1 90 90 THR HA H 1 4.09 0.01 . 1 . . . . 81 . . . 5344 1 472 . 1 1 90 90 THR HB H 1 4.07 0.01 . 1 . . . . 81 . . . 5344 1 473 . 1 1 90 90 THR HG21 H 1 1.19 0.01 . 1 . . . . 81 . . . 5344 1 474 . 1 1 90 90 THR HG22 H 1 1.19 0.01 . 1 . . . . 81 . . . 5344 1 475 . 1 1 90 90 THR HG23 H 1 1.19 0.01 . 1 . . . . 81 . . . 5344 1 476 . 1 1 92 92 TRP N N 15 129.3 0.05 . 1 . . . . 83 . . . 5344 1 477 . 1 1 92 92 TRP H H 1 9.01 0.01 . 1 . . . . 83 . . . 5344 1 478 . 1 1 92 92 TRP HA H 1 4.31 0.01 . 1 . . . . 83 . . . 5344 1 479 . 1 1 92 92 TRP HB2 H 1 2.85 0.01 . 2 . . . . 83 . . . 5344 1 480 . 1 1 92 92 TRP HB3 H 1 2.73 0.01 . 2 . . . . 83 . . . 5344 1 481 . 1 1 92 92 TRP NE1 N 15 130.8 0.05 . 1 . . . . 83 . . . 5344 1 482 . 1 1 92 92 TRP HD1 H 1 6.91 0.01 . 1 . . . . 83 . . . 5344 1 483 . 1 1 92 92 TRP HE1 H 1 10.27 0.01 . 1 . . . . 83 . . . 5344 1 484 . 1 1 92 92 TRP HZ2 H 1 7.39 0.01 . 1 . . . . 83 . . . 5344 1 485 . 1 1 93 93 GLY N N 15 102.8 0.05 . 1 . . . . 84 . . . 5344 1 486 . 1 1 93 93 GLY H H 1 7.18 0.01 . 1 . . . . 84 . . . 5344 1 487 . 1 1 93 93 GLY HA2 H 1 3.87 0.01 . 2 . . . . 84 . . . 5344 1 488 . 1 1 93 93 GLY HA3 H 1 3.51 0.01 . 2 . . . . 84 . . . 5344 1 489 . 1 1 94 94 THR N N 15 118.9 0.05 . 1 . . . . 85 . . . 5344 1 490 . 1 1 94 94 THR H H 1 8.43 0.01 . 1 . . . . 85 . . . 5344 1 491 . 1 1 94 94 THR HA H 1 4.70 0.01 . 1 . . . . 85 . . . 5344 1 492 . 1 1 94 94 THR HB H 1 4.24 0.01 . 1 . . . . 85 . . . 5344 1 493 . 1 1 94 94 THR HG21 H 1 0.91 0.01 . 1 . . . . 85 . . . 5344 1 494 . 1 1 94 94 THR HG22 H 1 0.91 0.01 . 1 . . . . 85 . . . 5344 1 495 . 1 1 94 94 THR HG23 H 1 0.91 0.01 . 1 . . . . 85 . . . 5344 1 496 . 1 1 95 95 VAL N N 15 129.9 0.05 . 1 . . . . 86 . . . 5344 1 497 . 1 1 95 95 VAL H H 1 9.04 0.01 . 1 . . . . 86 . . . 5344 1 498 . 1 1 95 95 VAL HA H 1 3.72 0.01 . 1 . . . . 86 . . . 5344 1 499 . 1 1 95 95 VAL HG11 H 1 0.45 0.01 . 2 . . . . 86 . . . 5344 1 500 . 1 1 95 95 VAL HG12 H 1 0.45 0.01 . 2 . . . . 86 . . . 5344 1 501 . 1 1 95 95 VAL HG13 H 1 0.45 0.01 . 2 . . . . 86 . . . 5344 1 502 . 1 1 95 95 VAL HG21 H 1 0.19 0.01 . 2 . . . . 86 . . . 5344 1 503 . 1 1 95 95 VAL HG22 H 1 0.19 0.01 . 2 . . . . 86 . . . 5344 1 504 . 1 1 95 95 VAL HG23 H 1 0.19 0.01 . 2 . . . . 86 . . . 5344 1 505 . 1 1 96 96 ASP N N 15 125.7 0.05 . 1 . . . . 87 . . . 5344 1 506 . 1 1 96 96 ASP H H 1 8.33 0.01 . 1 . . . . 87 . . . 5344 1 507 . 1 1 96 96 ASP HA H 1 4.78 0.01 . 1 . . . . 87 . . . 5344 1 508 . 1 1 96 96 ASP HB2 H 1 2.98 0.01 . 2 . . . . 87 . . . 5344 1 509 . 1 1 96 96 ASP HB3 H 1 2.30 0.01 . 2 . . . . 87 . . . 5344 1 510 . 1 1 97 97 CYS N N 15 122.1 0.05 . 1 . . . . 88 . . . 5344 1 511 . 1 1 97 97 CYS H H 1 9.16 0.01 . 1 . . . . 88 . . . 5344 1 512 . 1 1 97 97 CYS HA H 1 4.92 0.01 . 1 . . . . 88 . . . 5344 1 513 . 1 1 97 97 CYS HB2 H 1 3.83 0.01 . 2 . . . . 88 . . . 5344 1 514 . 1 1 97 97 CYS HB3 H 1 2.75 0.01 . 2 . . . . 88 . . . 5344 1 515 . 1 1 98 98 THR N N 15 114.4 0.05 . 1 . . . . 89 . . . 5344 1 516 . 1 1 98 98 THR H H 1 9.23 0.01 . 1 . . . . 89 . . . 5344 1 517 . 1 1 98 98 THR HA H 1 4.50 0.01 . 1 . . . . 89 . . . 5344 1 518 . 1 1 98 98 THR HB H 1 4.26 0.01 . 1 . . . . 89 . . . 5344 1 519 . 1 1 98 98 THR HG21 H 1 1.22 0.01 . 1 . . . . 89 . . . 5344 1 520 . 1 1 98 98 THR HG22 H 1 1.22 0.01 . 1 . . . . 89 . . . 5344 1 521 . 1 1 98 98 THR HG23 H 1 1.22 0.01 . 1 . . . . 89 . . . 5344 1 522 . 1 1 99 99 THR N N 15 111.8 0.05 . 1 . . . . 90 . . . 5344 1 523 . 1 1 99 99 THR H H 1 7.50 0.01 . 1 . . . . 90 . . . 5344 1 524 . 1 1 99 99 THR HA H 1 4.53 0.01 . 1 . . . . 90 . . . 5344 1 525 . 1 1 99 99 THR HB H 1 4.28 0.01 . 1 . . . . 90 . . . 5344 1 526 . 1 1 99 99 THR HG21 H 1 1.14 0.01 . 1 . . . . 90 . . . 5344 1 527 . 1 1 99 99 THR HG22 H 1 1.14 0.01 . 1 . . . . 90 . . . 5344 1 528 . 1 1 99 99 THR HG23 H 1 1.14 0.01 . 1 . . . . 90 . . . 5344 1 529 . 1 1 100 100 ALA N N 15 126.5 0.05 . 1 . . . . 91 . . . 5344 1 530 . 1 1 100 100 ALA H H 1 8.37 0.01 . 1 . . . . 91 . . . 5344 1 531 . 1 1 100 100 ALA HA H 1 4.54 0.01 . 1 . . . . 91 . . . 5344 1 532 . 1 1 100 100 ALA HB1 H 1 1.21 0.01 . 1 . . . . 91 . . . 5344 1 533 . 1 1 100 100 ALA HB2 H 1 1.21 0.01 . 1 . . . . 91 . . . 5344 1 534 . 1 1 100 100 ALA HB3 H 1 1.21 0.01 . 1 . . . . 91 . . . 5344 1 535 . 1 1 101 101 ALA N N 15 122.7 0.05 . 1 . . . . 92 . . . 5344 1 536 . 1 1 101 101 ALA H H 1 8.28 0.01 . 1 . . . . 92 . . . 5344 1 537 . 1 1 101 101 ALA HA H 1 4.72 0.01 . 1 . . . . 92 . . . 5344 1 538 . 1 1 101 101 ALA HB1 H 1 1.52 0.01 . 1 . . . . 92 . . . 5344 1 539 . 1 1 101 101 ALA HB2 H 1 1.52 0.01 . 1 . . . . 92 . . . 5344 1 540 . 1 1 101 101 ALA HB3 H 1 1.52 0.01 . 1 . . . . 92 . . . 5344 1 541 . 1 1 102 102 CYS N N 15 121.9 0.05 . 1 . . . . 93 . . . 5344 1 542 . 1 1 102 102 CYS H H 1 9.26 0.01 . 1 . . . . 93 . . . 5344 1 543 . 1 1 102 102 CYS HA H 1 5.21 0.01 . 1 . . . . 93 . . . 5344 1 544 . 1 1 102 102 CYS HB2 H 1 3.92 0.01 . 2 . . . . 93 . . . 5344 1 545 . 1 1 102 102 CYS HB3 H 1 3.23 0.01 . 2 . . . . 93 . . . 5344 1 546 . 1 1 103 103 GLN N N 15 117.4 0.05 . 1 . . . . 94 . . . 5344 1 547 . 1 1 103 103 GLN H H 1 9.39 0.01 . 1 . . . . 94 . . . 5344 1 548 . 1 1 103 103 GLN HA H 1 5.46 0.01 . 1 . . . . 94 . . . 5344 1 549 . 1 1 103 103 GLN HB2 H 1 2.02 0.01 . 2 . . . . 94 . . . 5344 1 550 . 1 1 103 103 GLN HG2 H 1 1.93 0.01 . 2 . . . . 94 . . . 5344 1 551 . 1 1 103 103 GLN NE2 N 15 110.3 0.05 . 1 . . . . 94 . . . 5344 1 552 . 1 1 103 103 GLN HE21 H 1 7.26 0.01 . 2 . . . . 94 . . . 5344 1 553 . 1 1 103 103 GLN HE22 H 1 6.77 0.01 . 2 . . . . 94 . . . 5344 1 554 . 1 1 104 104 VAL N N 15 120.9 0.05 . 1 . . . . 95 . . . 5344 1 555 . 1 1 104 104 VAL H H 1 8.87 0.01 . 1 . . . . 95 . . . 5344 1 556 . 1 1 104 104 VAL HA H 1 4.92 0.01 . 1 . . . . 95 . . . 5344 1 557 . 1 1 104 104 VAL HB H 1 1.67 0.01 . 1 . . . . 95 . . . 5344 1 558 . 1 1 104 104 VAL HG11 H 1 0.74 0.01 . 2 . . . . 95 . . . 5344 1 559 . 1 1 104 104 VAL HG12 H 1 0.74 0.01 . 2 . . . . 95 . . . 5344 1 560 . 1 1 104 104 VAL HG13 H 1 0.74 0.01 . 2 . . . . 95 . . . 5344 1 561 . 1 1 104 104 VAL HG21 H 1 0.65 0.01 . 2 . . . . 95 . . . 5344 1 562 . 1 1 104 104 VAL HG22 H 1 0.65 0.01 . 2 . . . . 95 . . . 5344 1 563 . 1 1 104 104 VAL HG23 H 1 0.65 0.01 . 2 . . . . 95 . . . 5344 1 564 . 1 1 105 105 GLY N N 15 112.3 0.05 . 1 . . . . 96 . . . 5344 1 565 . 1 1 105 105 GLY H H 1 8.31 0.01 . 1 . . . . 96 . . . 5344 1 566 . 1 1 105 105 GLY HA2 H 1 4.09 0.01 . 2 . . . . 96 . . . 5344 1 567 . 1 1 105 105 GLY HA3 H 1 3.69 0.01 . 2 . . . . 96 . . . 5344 1 568 . 1 1 106 106 LEU N N 15 116.9 0.05 . 1 . . . . 97 . . . 5344 1 569 . 1 1 106 106 LEU H H 1 7.72 0.01 . 1 . . . . 97 . . . 5344 1 570 . 1 1 106 106 LEU HA H 1 5.40 0.01 . 1 . . . . 97 . . . 5344 1 571 . 1 1 106 106 LEU HB2 H 1 1.34 0.01 . 2 . . . . 97 . . . 5344 1 572 . 1 1 106 106 LEU HB3 H 1 1.02 0.01 . 2 . . . . 97 . . . 5344 1 573 . 1 1 106 106 LEU HD11 H 1 0.42 0.01 . 2 . . . . 97 . . . 5344 1 574 . 1 1 106 106 LEU HD12 H 1 0.42 0.01 . 2 . . . . 97 . . . 5344 1 575 . 1 1 106 106 LEU HD13 H 1 0.42 0.01 . 2 . . . . 97 . . . 5344 1 576 . 1 1 107 107 SER N N 15 113.3 0.05 . 1 . . . . 98 . . . 5344 1 577 . 1 1 107 107 SER H H 1 8.57 0.01 . 1 . . . . 98 . . . 5344 1 578 . 1 1 107 107 SER HA H 1 4.95 0.01 . 1 . . . . 98 . . . 5344 1 579 . 1 1 107 107 SER HB2 H 1 3.28 0.01 . 2 . . . . 98 . . . 5344 1 580 . 1 1 107 107 SER HB3 H 1 3.10 0.01 . 2 . . . . 98 . . . 5344 1 581 . 1 1 108 108 ASP N N 15 126.5 0.05 . 1 . . . . 99 . . . 5344 1 582 . 1 1 108 108 ASP H H 1 9.03 0.01 . 1 . . . . 99 . . . 5344 1 583 . 1 1 108 108 ASP HA H 1 4.66 0.01 . 1 . . . . 99 . . . 5344 1 584 . 1 1 108 108 ASP HB2 H 1 2.84 0.01 . 2 . . . . 99 . . . 5344 1 585 . 1 1 108 108 ASP HB3 H 1 2.14 0.01 . 2 . . . . 99 . . . 5344 1 586 . 1 1 109 109 ALA N N 15 120.4 0.05 . 1 . . . . 100 . . . 5344 1 587 . 1 1 109 109 ALA H H 1 8.51 0.01 . 1 . . . . 100 . . . 5344 1 588 . 1 1 109 109 ALA HA H 1 4.13 0.01 . 1 . . . . 100 . . . 5344 1 589 . 1 1 109 109 ALA HB1 H 1 1.39 0.01 . 1 . . . . 100 . . . 5344 1 590 . 1 1 109 109 ALA HB2 H 1 1.39 0.01 . 1 . . . . 100 . . . 5344 1 591 . 1 1 109 109 ALA HB3 H 1 1.39 0.01 . 1 . . . . 100 . . . 5344 1 592 . 1 1 110 110 ALA N N 15 119.6 0.05 . 1 . . . . 101 . . . 5344 1 593 . 1 1 110 110 ALA H H 1 7.98 0.01 . 1 . . . . 101 . . . 5344 1 594 . 1 1 110 110 ALA HA H 1 4.45 0.01 . 1 . . . . 101 . . . 5344 1 595 . 1 1 110 110 ALA HB1 H 1 1.39 0.01 . 1 . . . . 101 . . . 5344 1 596 . 1 1 110 110 ALA HB2 H 1 1.39 0.01 . 1 . . . . 101 . . . 5344 1 597 . 1 1 110 110 ALA HB3 H 1 1.39 0.01 . 1 . . . . 101 . . . 5344 1 598 . 1 1 111 111 GLY N N 15 108.0 0.05 . 1 . . . . 102 . . . 5344 1 599 . 1 1 111 111 GLY H H 1 8.07 0.01 . 1 . . . . 102 . . . 5344 1 600 . 1 1 111 111 GLY HA2 H 1 4.05 0.01 . 2 . . . . 102 . . . 5344 1 601 . 1 1 111 111 GLY HA3 H 1 3.65 0.01 . 2 . . . . 102 . . . 5344 1 602 . 1 1 112 112 ASN N N 15 120.6 0.05 . 1 . . . . 103 . . . 5344 1 603 . 1 1 112 112 ASN H H 1 8.70 0.01 . 1 . . . . 103 . . . 5344 1 604 . 1 1 112 112 ASN HA H 1 4.97 0.01 . 1 . . . . 103 . . . 5344 1 605 . 1 1 112 112 ASN HB2 H 1 3.07 0.01 . 2 . . . . 103 . . . 5344 1 606 . 1 1 112 112 ASN HB3 H 1 2.69 0.01 . 2 . . . . 103 . . . 5344 1 607 . 1 1 112 112 ASN ND2 N 15 116.5 0.05 . 1 . . . . 103 . . . 5344 1 608 . 1 1 112 112 ASN HD21 H 1 8.16 0.01 . 2 . . . . 103 . . . 5344 1 609 . 1 1 112 112 ASN HD22 H 1 6.92 0.01 . 2 . . . . 103 . . . 5344 1 610 . 1 1 113 113 GLY N N 15 106.5 0.05 . 1 . . . . 104 . . . 5344 1 611 . 1 1 113 113 GLY H H 1 7.93 0.01 . 1 . . . . 104 . . . 5344 1 612 . 1 1 113 113 GLY HA2 H 1 4.62 0.01 . 2 . . . . 104 . . . 5344 1 613 . 1 1 113 113 GLY HA3 H 1 3.84 0.01 . 2 . . . . 104 . . . 5344 1 614 . 1 1 115 115 GLU N N 15 121.9 0.05 . 1 . . . . 106 . . . 5344 1 615 . 1 1 115 115 GLU H H 1 8.57 0.01 . 1 . . . . 106 . . . 5344 1 616 . 1 1 115 115 GLU HA H 1 4.17 0.01 . 1 . . . . 106 . . . 5344 1 617 . 1 1 115 115 GLU HB2 H 1 2.11 0.01 . 2 . . . . 106 . . . 5344 1 618 . 1 1 115 115 GLU HB3 H 1 1.98 0.01 . 2 . . . . 106 . . . 5344 1 619 . 1 1 115 115 GLU HG2 H 1 2.50 0.01 . 1 . . . . 106 . . . 5344 1 620 . 1 1 115 115 GLU HG3 H 1 2.50 0.01 . 1 . . . . 106 . . . 5344 1 621 . 1 1 116 116 GLY N N 15 110.1 0.05 . 1 . . . . 107 . . . 5344 1 622 . 1 1 116 116 GLY H H 1 8.59 0.01 . 1 . . . . 107 . . . 5344 1 623 . 1 1 116 116 GLY HA2 H 1 4.08 0.01 . 2 . . . . 107 . . . 5344 1 624 . 1 1 116 116 GLY HA3 H 1 3.56 0.01 . 2 . . . . 107 . . . 5344 1 625 . 1 1 117 117 VAL N N 15 118.8 0.05 . 1 . . . . 108 . . . 5344 1 626 . 1 1 117 117 VAL H H 1 8.63 0.01 . 1 . . . . 108 . . . 5344 1 627 . 1 1 117 117 VAL HA H 1 4.46 0.01 . 1 . . . . 108 . . . 5344 1 628 . 1 1 117 117 VAL HB H 1 2.03 0.01 . 1 . . . . 108 . . . 5344 1 629 . 1 1 117 117 VAL HG11 H 1 1.03 0.01 . 2 . . . . 108 . . . 5344 1 630 . 1 1 117 117 VAL HG12 H 1 1.03 0.01 . 2 . . . . 108 . . . 5344 1 631 . 1 1 117 117 VAL HG13 H 1 1.03 0.01 . 2 . . . . 108 . . . 5344 1 632 . 1 1 117 117 VAL HG21 H 1 0.72 0.01 . 2 . . . . 108 . . . 5344 1 633 . 1 1 117 117 VAL HG22 H 1 0.72 0.01 . 2 . . . . 108 . . . 5344 1 634 . 1 1 117 117 VAL HG23 H 1 0.72 0.01 . 2 . . . . 108 . . . 5344 1 635 . 1 1 118 118 ALA N N 15 130.4 0.05 . 1 . . . . 109 . . . 5344 1 636 . 1 1 118 118 ALA H H 1 8.51 0.01 . 1 . . . . 109 . . . 5344 1 637 . 1 1 118 118 ALA HA H 1 4.48 0.01 . 1 . . . . 109 . . . 5344 1 638 . 1 1 118 118 ALA HB1 H 1 1.49 0.01 . 1 . . . . 109 . . . 5344 1 639 . 1 1 118 118 ALA HB2 H 1 1.49 0.01 . 1 . . . . 109 . . . 5344 1 640 . 1 1 118 118 ALA HB3 H 1 1.49 0.01 . 1 . . . . 109 . . . 5344 1 641 . 1 1 119 119 ILE N N 15 112.4 0.05 . 1 . . . . 110 . . . 5344 1 642 . 1 1 119 119 ILE H H 1 7.76 0.01 . 1 . . . . 110 . . . 5344 1 643 . 1 1 119 119 ILE HA H 1 5.44 0.01 . 1 . . . . 110 . . . 5344 1 644 . 1 1 119 119 ILE HB H 1 1.49 0.01 . 1 . . . . 110 . . . 5344 1 645 . 1 1 119 119 ILE HG21 H 1 0.77 0.01 . 1 . . . . 110 . . . 5344 1 646 . 1 1 119 119 ILE HG22 H 1 0.77 0.01 . 1 . . . . 110 . . . 5344 1 647 . 1 1 119 119 ILE HG23 H 1 0.77 0.01 . 1 . . . . 110 . . . 5344 1 648 . 1 1 120 120 SER N N 15 113.8 0.05 . 1 . . . . 111 . . . 5344 1 649 . 1 1 120 120 SER H H 1 8.04 0.01 . 1 . . . . 111 . . . 5344 1 650 . 1 1 120 120 SER HA H 1 5.07 0.01 . 1 . . . . 111 . . . 5344 1 651 . 1 1 120 120 SER HB2 H 1 3.88 0.01 . 1 . . . . 111 . . . 5344 1 652 . 1 1 120 120 SER HB3 H 1 3.88 0.01 . 1 . . . . 111 . . . 5344 1 653 . 1 1 121 121 PHE N N 15 121.3 0.05 . 1 . . . . 112 . . . 5344 1 654 . 1 1 121 121 PHE H H 1 9.12 0.01 . 1 . . . . 112 . . . 5344 1 655 . 1 1 121 121 PHE HA H 1 4.69 0.01 . 1 . . . . 112 . . . 5344 1 656 . 1 1 121 121 PHE HB2 H 1 3.18 0.01 . 1 . . . . 112 . . . 5344 1 657 . 1 1 121 121 PHE HB3 H 1 3.18 0.01 . 1 . . . . 112 . . . 5344 1 658 . 1 1 122 122 ASN N N 15 124.6 0.05 . 1 . . . . 113 . . . 5344 1 659 . 1 1 122 122 ASN H H 1 8.38 0.01 . 1 . . . . 113 . . . 5344 1 660 . 1 1 122 122 ASN HA H 1 4.49 0.01 . 1 . . . . 113 . . . 5344 1 661 . 1 1 122 122 ASN HB2 H 1 2.67 0.01 . 1 . . . . 113 . . . 5344 1 662 . 1 1 122 122 ASN HB3 H 1 2.67 0.01 . 1 . . . . 113 . . . 5344 1 663 . 1 1 122 122 ASN ND2 N 15 111.4 0.05 . 1 . . . . 113 . . . 5344 1 664 . 1 1 122 122 ASN HD21 H 1 7.32 0.01 . 2 . . . . 113 . . . 5344 1 665 . 1 1 122 122 ASN HD22 H 1 6.68 0.01 . 2 . . . . 113 . . . 5344 1 stop_ save_