data_12003 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 12003 _Entry.Title ; ILMV methyl assignments for the neuronal SNARE complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-09-12 _Entry.Accession_date 2016-09-13 _Entry.Last_release_date 2016-09-13 _Entry.Original_release_date 2016-09-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; Sequence-specific assignment of Methyl Groups from the neuronal SNARE complex using lanthanide-induced pseudocontact shifts ; _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.ORCID _Entry_author.Entry_ID 1 Yun-Zu Pan . . . . 12003 2 Bradley Quade . . . . 12003 3 Kyle Brewer . . . . 12003 4 Bim Graham . . . . 12003 5 Josep Rizo . . . . 12003 6 James Swarbrick . . . . 12003 7 Monika Szabo . . . . 12003 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . "Josep Rizo's lab; UT Southwestern Medical Center" . 12003 2 . "Bim Graham's lab, Monash Institute of Pharmaceutical Sciences" . 12003 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 12003 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 111 12003 '1H chemical shifts' 333 12003 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 . . 2017-03-07 . original BMRB . 12003 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6235 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for the SNARE complex PubMed: 15733924' 12003 PDB 2N1T 'Dynamic binding mode of a synaptotagmin-1-SNARE complex in solution Pubmed: 26030874' 12003 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 12003 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s10858-016-0078-1 _Citation.PubMed_ID 27988858 _Citation.Full_citation . _Citation.Title ; Sequence-specific assignment of methyl groups from the neuronal SNARE complex using lanthanide-induced pseudocontact shifts ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 66 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1573-5001 _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 281 _Citation.Page_last 293 _Citation.Year 2016 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yun-Zu Pan Y. Z. . . 12003 1 2 Bradley Quade B. . . . 12003 1 3 Kyle Brewer K. D. . . 12003 1 4 Monika Szabo M. . . . 12003 1 5 James Swarbrick J. D. . . 12003 1 6 Bim Graham B. . . . 12003 1 7 Josep Rizo J. . . . 12003 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID SNAREs 12003 1 'membrane fusion' 12003 1 'methyl assignment' 12003 1 'neurotransmitter release' 12003 1 'pseudocontact shifts' 12003 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 12003 _Assembly.ID 1 _Assembly.Name 'neuronal SNARE complex' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 32000 _Assembly.Enzyme_commission_number . _Assembly.Details 'The neuronal SNARE complex used contained the SNARE motifs of rat syntaxin-1A, SNAP-25A and synaptobrevin 2' _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 'SNAP-25 N-terminal SNARE motif' 1 $SNAP-25N A . yes native no no . . . 12003 1 2 'SNAP-25 C-terminal SNARE motif' 2 $SNAP-25C A . yes native no no . . . 12003 1 3 'synaptobrevin-2 SNARE motif' 3 $synaptobrevin_2 A . yes native no no . . . 12003 1 4 'syntaxin-1A SNARE motif' 4 $syntaxin-1A A . yes native no no . . . 12003 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 yes BMRB 6235 . . 'solution NMR' . . . 12003 1 yes PDB 2N1T . . 'solution NMR' . . . 12003 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'neurotransmitter release' 12003 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SNAP-25N _Entity.Sf_category entity _Entity.Sf_framecode SNAP-25N _Entity.Entry_ID 12003 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SNAP-25N _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 ; GSWLEEMQRRADQLADESLE STRRMLQLVEESKDAGIRTL VMLDEQGEQLDRVEEGMNHI NQDMKEAEKNLKDLG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 8,G _Entity.Polymer_author_seq_details ; Residues 4-75 correspond to residues 11-82 of rat SNAP-25A. GSW at the N-terminus arise from the expression vector. ; _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 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'SNAP-25 N-terminal SNARE motif' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; For assignments purposes, some of the SNARE complexes used in this study contained a D41C mutation in this sequence to attach lanthanide tags. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Neurotransmitter release' 12003 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 8 GLY . 12003 1 2 9 SER . 12003 1 3 10 TRP . 12003 1 4 11 LEU . 12003 1 5 12 GLU . 12003 1 6 13 GLU . 12003 1 7 14 MET . 12003 1 8 15 GLN . 12003 1 9 16 ARG . 12003 1 10 17 ARG . 12003 1 11 18 ALA . 12003 1 12 19 ASP . 12003 1 13 20 GLN . 12003 1 14 21 LEU . 12003 1 15 22 ALA . 12003 1 16 23 ASP . 12003 1 17 24 GLU . 12003 1 18 25 SER . 12003 1 19 26 LEU . 12003 1 20 27 GLU . 12003 1 21 28 SER . 12003 1 22 29 THR . 12003 1 23 30 ARG . 12003 1 24 31 ARG . 12003 1 25 32 MET . 12003 1 26 33 LEU . 12003 1 27 34 GLN . 12003 1 28 35 LEU . 12003 1 29 36 VAL . 12003 1 30 37 GLU . 12003 1 31 38 GLU . 12003 1 32 39 SER . 12003 1 33 40 LYS . 12003 1 34 41 ASP . 12003 1 35 42 ALA . 12003 1 36 43 GLY . 12003 1 37 44 ILE . 12003 1 38 45 ARG . 12003 1 39 46 THR . 12003 1 40 47 LEU . 12003 1 41 48 VAL . 12003 1 42 49 MET . 12003 1 43 50 LEU . 12003 1 44 51 ASP . 12003 1 45 52 GLU . 12003 1 46 53 GLN . 12003 1 47 54 GLY . 12003 1 48 55 GLU . 12003 1 49 56 GLN . 12003 1 50 57 LEU . 12003 1 51 58 ASP . 12003 1 52 59 ARG . 12003 1 53 60 VAL . 12003 1 54 61 GLU . 12003 1 55 62 GLU . 12003 1 56 63 GLY . 12003 1 57 64 MET . 12003 1 58 65 ASN . 12003 1 59 66 HIS . 12003 1 60 67 ILE . 12003 1 61 68 ASN . 12003 1 62 69 GLN . 12003 1 63 70 ASP . 12003 1 64 71 MET . 12003 1 65 72 LYS . 12003 1 66 73 GLU . 12003 1 67 74 ALA . 12003 1 68 75 GLU . 12003 1 69 76 LYS . 12003 1 70 77 ASN . 12003 1 71 78 LEU . 12003 1 72 79 LYS . 12003 1 73 80 ASP . 12003 1 74 81 LEU . 12003 1 75 82 GLY . 12003 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 . GLY 1 1 12003 1 . SER 2 2 12003 1 . TRP 3 3 12003 1 . LEU 4 4 12003 1 . GLU 5 5 12003 1 . GLU 6 6 12003 1 . MET 7 7 12003 1 . GLN 8 8 12003 1 . ARG 9 9 12003 1 . ARG 10 10 12003 1 . ALA 11 11 12003 1 . ASP 12 12 12003 1 . GLN 13 13 12003 1 . LEU 14 14 12003 1 . ALA 15 15 12003 1 . ASP 16 16 12003 1 . GLU 17 17 12003 1 . SER 18 18 12003 1 . LEU 19 19 12003 1 . GLU 20 20 12003 1 . SER 21 21 12003 1 . THR 22 22 12003 1 . ARG 23 23 12003 1 . ARG 24 24 12003 1 . MET 25 25 12003 1 . LEU 26 26 12003 1 . GLN 27 27 12003 1 . LEU 28 28 12003 1 . VAL 29 29 12003 1 . GLU 30 30 12003 1 . GLU 31 31 12003 1 . SER 32 32 12003 1 . LYS 33 33 12003 1 . ASP 34 34 12003 1 . ALA 35 35 12003 1 . GLY 36 36 12003 1 . ILE 37 37 12003 1 . ARG 38 38 12003 1 . THR 39 39 12003 1 . LEU 40 40 12003 1 . VAL 41 41 12003 1 . MET 42 42 12003 1 . LEU 43 43 12003 1 . ASP 44 44 12003 1 . GLU 45 45 12003 1 . GLN 46 46 12003 1 . GLY 47 47 12003 1 . GLU 48 48 12003 1 . GLN 49 49 12003 1 . LEU 50 50 12003 1 . ASP 51 51 12003 1 . ARG 52 52 12003 1 . VAL 53 53 12003 1 . GLU 54 54 12003 1 . GLU 55 55 12003 1 . GLY 56 56 12003 1 . MET 57 57 12003 1 . ASN 58 58 12003 1 . HIS 59 59 12003 1 . ILE 60 60 12003 1 . ASN 61 61 12003 1 . GLN 62 62 12003 1 . ASP 63 63 12003 1 . MET 64 64 12003 1 . LYS 65 65 12003 1 . GLU 66 66 12003 1 . ALA 67 67 12003 1 . GLU 68 68 12003 1 . LYS 69 69 12003 1 . ASN 70 70 12003 1 . LEU 71 71 12003 1 . LYS 72 72 12003 1 . ASP 73 73 12003 1 . LEU 74 74 12003 1 . GLY 75 75 12003 1 stop_ save_ save_SNAP-25C _Entity.Sf_category entity _Entity.Sf_framecode SNAP-25C _Entity.Entry_ID 12003 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name SNAP-25C _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 ; GSWARENEMDENLEQVSGII GNLRHMALDMGNEIDTQNRQ IDRIMEKADSNKTRIDEANQ RATKML ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 138,G _Entity.Polymer_author_seq_details ; Residues 4-66 correspond to residues 141-203 of rat SNAP-25A. GSW at the N-terminus arise from the expression vector. ; _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'SNAP-25 C-terminal SNARE motif' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; For assignments purposes, some of the SNARE complexes used in this study contained a D166C mutation in this sequence to attach lanthanide tags. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Neurotransmitter release' 12003 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 1 138 GLY . 12003 2 2 139 SER . 12003 2 3 140 TRP . 12003 2 4 141 ALA . 12003 2 5 142 ARG . 12003 2 6 143 GLU . 12003 2 7 144 ASN . 12003 2 8 145 GLU . 12003 2 9 146 MET . 12003 2 10 147 ASP . 12003 2 11 148 GLU . 12003 2 12 149 ASN . 12003 2 13 150 LEU . 12003 2 14 151 GLU . 12003 2 15 152 GLN . 12003 2 16 153 VAL . 12003 2 17 154 SER . 12003 2 18 155 GLY . 12003 2 19 156 ILE . 12003 2 20 157 ILE . 12003 2 21 158 GLY . 12003 2 22 159 ASN . 12003 2 23 160 LEU . 12003 2 24 161 ARG . 12003 2 25 162 HIS . 12003 2 26 163 MET . 12003 2 27 164 ALA . 12003 2 28 165 LEU . 12003 2 29 166 ASP . 12003 2 30 167 MET . 12003 2 31 168 GLY . 12003 2 32 169 ASN . 12003 2 33 170 GLU . 12003 2 34 171 ILE . 12003 2 35 172 ASP . 12003 2 36 173 THR . 12003 2 37 174 GLN . 12003 2 38 175 ASN . 12003 2 39 176 ARG . 12003 2 40 177 GLN . 12003 2 41 178 ILE . 12003 2 42 179 ASP . 12003 2 43 180 ARG . 12003 2 44 181 ILE . 12003 2 45 182 MET . 12003 2 46 183 GLU . 12003 2 47 184 LYS . 12003 2 48 185 ALA . 12003 2 49 186 ASP . 12003 2 50 187 SER . 12003 2 51 188 ASN . 12003 2 52 189 LYS . 12003 2 53 190 THR . 12003 2 54 191 ARG . 12003 2 55 192 ILE . 12003 2 56 193 ASP . 12003 2 57 194 GLU . 12003 2 58 195 ALA . 12003 2 59 196 ASN . 12003 2 60 197 GLN . 12003 2 61 198 ARG . 12003 2 62 199 ALA . 12003 2 63 200 THR . 12003 2 64 201 LYS . 12003 2 65 202 MET . 12003 2 66 203 LEU . 12003 2 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 . GLY 1 1 12003 2 . SER 2 2 12003 2 . TRP 3 3 12003 2 . ALA 4 4 12003 2 . ARG 5 5 12003 2 . GLU 6 6 12003 2 . ASN 7 7 12003 2 . GLU 8 8 12003 2 . MET 9 9 12003 2 . ASP 10 10 12003 2 . GLU 11 11 12003 2 . ASN 12 12 12003 2 . LEU 13 13 12003 2 . GLU 14 14 12003 2 . GLN 15 15 12003 2 . VAL 16 16 12003 2 . SER 17 17 12003 2 . GLY 18 18 12003 2 . ILE 19 19 12003 2 . ILE 20 20 12003 2 . GLY 21 21 12003 2 . ASN 22 22 12003 2 . LEU 23 23 12003 2 . ARG 24 24 12003 2 . HIS 25 25 12003 2 . MET 26 26 12003 2 . ALA 27 27 12003 2 . LEU 28 28 12003 2 . ASP 29 29 12003 2 . MET 30 30 12003 2 . GLY 31 31 12003 2 . ASN 32 32 12003 2 . GLU 33 33 12003 2 . ILE 34 34 12003 2 . ASP 35 35 12003 2 . THR 36 36 12003 2 . GLN 37 37 12003 2 . ASN 38 38 12003 2 . ARG 39 39 12003 2 . GLN 40 40 12003 2 . ILE 41 41 12003 2 . ASP 42 42 12003 2 . ARG 43 43 12003 2 . ILE 44 44 12003 2 . MET 45 45 12003 2 . GLU 46 46 12003 2 . LYS 47 47 12003 2 . ALA 48 48 12003 2 . ASP 49 49 12003 2 . SER 50 50 12003 2 . ASN 51 51 12003 2 . LYS 52 52 12003 2 . THR 53 53 12003 2 . ARG 54 54 12003 2 . ILE 55 55 12003 2 . ASP 56 56 12003 2 . GLU 57 57 12003 2 . ALA 58 58 12003 2 . ASN 59 59 12003 2 . GLN 60 60 12003 2 . ARG 61 61 12003 2 . ALA 62 62 12003 2 . THR 63 63 12003 2 . LYS 64 64 12003 2 . MET 65 65 12003 2 . LEU 66 66 12003 2 stop_ save_ save_synaptobrevin_2 _Entity.Sf_category entity _Entity.Sf_framecode synaptobrevin_2 _Entity.Entry_ID 12003 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name synaptobrevin_2 _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 ; GSNRRLQQTQAQVDEVVDIM RVNVDKVLERDQKLSELDDR ADALQAGASQFETSAAKLKR KYWWKNL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 27,G _Entity.Polymer_author_seq_details ; Residues 3-67 correspond to residues 29-93 of rat synaptobrevin 2. GS at the N-terminus arises from the expression vector. ; _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 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'synaptobrevin 2 SNARE motif' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Neurotransmitter release' 12003 3 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 27 GLY . 12003 3 2 28 SER . 12003 3 3 29 ASN . 12003 3 4 30 ARG . 12003 3 5 31 ARG . 12003 3 6 32 LEU . 12003 3 7 33 GLN . 12003 3 8 34 GLN . 12003 3 9 35 THR . 12003 3 10 36 GLN . 12003 3 11 37 ALA . 12003 3 12 38 GLN . 12003 3 13 39 VAL . 12003 3 14 40 ASP . 12003 3 15 41 GLU . 12003 3 16 42 VAL . 12003 3 17 43 VAL . 12003 3 18 44 ASP . 12003 3 19 45 ILE . 12003 3 20 46 MET . 12003 3 21 47 ARG . 12003 3 22 48 VAL . 12003 3 23 49 ASN . 12003 3 24 50 VAL . 12003 3 25 51 ASP . 12003 3 26 52 LYS . 12003 3 27 53 VAL . 12003 3 28 54 LEU . 12003 3 29 55 GLU . 12003 3 30 56 ARG . 12003 3 31 57 ASP . 12003 3 32 58 GLN . 12003 3 33 59 LYS . 12003 3 34 60 LEU . 12003 3 35 61 SER . 12003 3 36 62 GLU . 12003 3 37 63 LEU . 12003 3 38 64 ASP . 12003 3 39 65 ASP . 12003 3 40 66 ARG . 12003 3 41 67 ALA . 12003 3 42 68 ASP . 12003 3 43 69 ALA . 12003 3 44 70 LEU . 12003 3 45 71 GLN . 12003 3 46 72 ALA . 12003 3 47 73 GLY . 12003 3 48 74 ALA . 12003 3 49 75 SER . 12003 3 50 76 GLN . 12003 3 51 77 PHE . 12003 3 52 78 GLU . 12003 3 53 79 THR . 12003 3 54 80 SER . 12003 3 55 81 ALA . 12003 3 56 82 ALA . 12003 3 57 83 LYS . 12003 3 58 84 LEU . 12003 3 59 85 LYS . 12003 3 60 86 ARG . 12003 3 61 87 LYS . 12003 3 62 88 TYR . 12003 3 63 89 TRP . 12003 3 64 90 TRP . 12003 3 65 91 LYS . 12003 3 66 92 ASN . 12003 3 67 93 LEU . 12003 3 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 . GLY 1 1 12003 3 . SER 2 2 12003 3 . ASN 3 3 12003 3 . ARG 4 4 12003 3 . ARG 5 5 12003 3 . LEU 6 6 12003 3 . GLN 7 7 12003 3 . GLN 8 8 12003 3 . THR 9 9 12003 3 . GLN 10 10 12003 3 . ALA 11 11 12003 3 . GLN 12 12 12003 3 . VAL 13 13 12003 3 . ASP 14 14 12003 3 . GLU 15 15 12003 3 . VAL 16 16 12003 3 . VAL 17 17 12003 3 . ASP 18 18 12003 3 . ILE 19 19 12003 3 . MET 20 20 12003 3 . ARG 21 21 12003 3 . VAL 22 22 12003 3 . ASN 23 23 12003 3 . VAL 24 24 12003 3 . ASP 25 25 12003 3 . LYS 26 26 12003 3 . VAL 27 27 12003 3 . LEU 28 28 12003 3 . GLU 29 29 12003 3 . ARG 30 30 12003 3 . ASP 31 31 12003 3 . GLN 32 32 12003 3 . LYS 33 33 12003 3 . LEU 34 34 12003 3 . SER 35 35 12003 3 . GLU 36 36 12003 3 . LEU 37 37 12003 3 . ASP 38 38 12003 3 . ASP 39 39 12003 3 . ARG 40 40 12003 3 . ALA 41 41 12003 3 . ASP 42 42 12003 3 . ALA 43 43 12003 3 . LEU 44 44 12003 3 . GLN 45 45 12003 3 . ALA 46 46 12003 3 . GLY 47 47 12003 3 . ALA 48 48 12003 3 . SER 49 49 12003 3 . GLN 50 50 12003 3 . PHE 51 51 12003 3 . GLU 52 52 12003 3 . THR 53 53 12003 3 . SER 54 54 12003 3 . ALA 55 55 12003 3 . ALA 56 56 12003 3 . LYS 57 57 12003 3 . LEU 58 58 12003 3 . LYS 59 59 12003 3 . ARG 60 60 12003 3 . LYS 61 61 12003 3 . TYR 62 62 12003 3 . TRP 63 63 12003 3 . TRP 64 64 12003 3 . LYS 65 65 12003 3 . ASN 66 66 12003 3 . LEU 67 67 12003 3 stop_ save_ save_syntaxin-1A _Entity.Sf_category entity _Entity.Sf_framecode syntaxin-1A _Entity.Entry_ID 12003 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name syntaxin-1A _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 ; GSALSEIETRHSEIIKLENS IRELHDMFMDMAMLVESQGE MIDRIEYNVEHAVDYVERAV SDTKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 189,G _Entity.Polymer_author_seq_details ; Residues 3-65 correspond to residues 191-253 of rat syntaxin-1. GS at the N-terminus arises from the expression vector. ; _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 65 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'syntaxin-1A SNARE motif' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; For assignments purposes, some of the SNARE complexes used in this study contained a D214C mutation in this sequence to attach lanthanide tags. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Neurotransmitter release' 12003 4 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 1 189 GLY . 12003 4 2 190 SER . 12003 4 3 191 ALA . 12003 4 4 192 LEU . 12003 4 5 193 SER . 12003 4 6 194 GLU . 12003 4 7 195 ILE . 12003 4 8 196 GLU . 12003 4 9 197 THR . 12003 4 10 198 ARG . 12003 4 11 199 HIS . 12003 4 12 200 SER . 12003 4 13 201 GLU . 12003 4 14 202 ILE . 12003 4 15 203 ILE . 12003 4 16 204 LYS . 12003 4 17 205 LEU . 12003 4 18 206 GLU . 12003 4 19 207 ASN . 12003 4 20 208 SER . 12003 4 21 209 ILE . 12003 4 22 210 ARG . 12003 4 23 211 GLU . 12003 4 24 212 LEU . 12003 4 25 213 HIS . 12003 4 26 214 ASP . 12003 4 27 215 MET . 12003 4 28 216 PHE . 12003 4 29 217 MET . 12003 4 30 218 ASP . 12003 4 31 219 MET . 12003 4 32 220 ALA . 12003 4 33 221 MET . 12003 4 34 222 LEU . 12003 4 35 223 VAL . 12003 4 36 224 GLU . 12003 4 37 225 SER . 12003 4 38 226 GLN . 12003 4 39 227 GLY . 12003 4 40 228 GLU . 12003 4 41 229 MET . 12003 4 42 230 ILE . 12003 4 43 231 ASP . 12003 4 44 232 ARG . 12003 4 45 233 ILE . 12003 4 46 234 GLU . 12003 4 47 235 TYR . 12003 4 48 236 ASN . 12003 4 49 237 VAL . 12003 4 50 238 GLU . 12003 4 51 239 HIS . 12003 4 52 240 ALA . 12003 4 53 241 VAL . 12003 4 54 242 ASP . 12003 4 55 243 TYR . 12003 4 56 244 VAL . 12003 4 57 245 GLU . 12003 4 58 246 ARG . 12003 4 59 247 ALA . 12003 4 60 248 VAL . 12003 4 61 249 SER . 12003 4 62 250 ASP . 12003 4 63 251 THR . 12003 4 64 252 LYS . 12003 4 65 253 LYS . 12003 4 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 . GLY 1 1 12003 4 . SER 2 2 12003 4 . ALA 3 3 12003 4 . LEU 4 4 12003 4 . SER 5 5 12003 4 . GLU 6 6 12003 4 . ILE 7 7 12003 4 . GLU 8 8 12003 4 . THR 9 9 12003 4 . ARG 10 10 12003 4 . HIS 11 11 12003 4 . SER 12 12 12003 4 . GLU 13 13 12003 4 . ILE 14 14 12003 4 . ILE 15 15 12003 4 . LYS 16 16 12003 4 . LEU 17 17 12003 4 . GLU 18 18 12003 4 . ASN 19 19 12003 4 . SER 20 20 12003 4 . ILE 21 21 12003 4 . ARG 22 22 12003 4 . GLU 23 23 12003 4 . LEU 24 24 12003 4 . HIS 25 25 12003 4 . ASP 26 26 12003 4 . MET 27 27 12003 4 . PHE 28 28 12003 4 . MET 29 29 12003 4 . ASP 30 30 12003 4 . MET 31 31 12003 4 . ALA 32 32 12003 4 . MET 33 33 12003 4 . LEU 34 34 12003 4 . VAL 35 35 12003 4 . GLU 36 36 12003 4 . SER 37 37 12003 4 . GLN 38 38 12003 4 . GLY 39 39 12003 4 . GLU 40 40 12003 4 . MET 41 41 12003 4 . ILE 42 42 12003 4 . ASP 43 43 12003 4 . ARG 44 44 12003 4 . ILE 45 45 12003 4 . GLU 46 46 12003 4 . TYR 47 47 12003 4 . ASN 48 48 12003 4 . VAL 49 49 12003 4 . GLU 50 50 12003 4 . HIS 51 51 12003 4 . ALA 52 52 12003 4 . VAL 53 53 12003 4 . ASP 54 54 12003 4 . TYR 55 55 12003 4 . VAL 56 56 12003 4 . GLU 57 57 12003 4 . ARG 58 58 12003 4 . ALA 59 59 12003 4 . VAL 60 60 12003 4 . SER 61 61 12003 4 . ASP 62 62 12003 4 . THR 63 63 12003 4 . LYS 64 64 12003 4 . LYS 65 65 12003 4 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 12003 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $SNAP-25N . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 12003 1 2 2 $SNAP-25C . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 12003 1 3 3 $synaptobrevin_2 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 12003 1 4 4 $syntaxin-1A . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 12003 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 12003 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $SNAP-25N . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli BL21 DE3 . . . . pET28a . . . 12003 1 2 2 $SNAP-25C . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli BL21 DE3 . . . . pET28a . . . 12003 1 3 3 $synaptobrevin_2 . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli BL21 DE3 . . . . pET28a . . . 12003 1 4 4 $syntaxin-1A . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli BL21 DE3 . . . . pET28a . . . 12003 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 12003 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; We used multiple samples that were essentially identical to sample 1 but contained lanthanide tags placed at different positions and were isotopically labeled at different SNARE motifs. ; _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 SNAP-25N '[ILMV-13CH3; U-2H]' . . 1 $SNAP-25N . protein 30 . . uM . . . . 12003 1 2 SNAP-25C 'natural abundance' . . 2 $SNAP-25C . protein 30 . . uM . . . . 12003 1 3 'synaptobrevin 2' 'natural abundance' . . 3 $synaptobrevin_2 . protein 30 . . uM . . . . 12003 1 4 syntaxin-1A 'natural abundance' . . 4 $syntaxin-1A . protein 30 . . uM . . . . 12003 1 5 'sodium chloride' 'natural abundance' . . . . . salt 200 . . mM . . . . 12003 1 6 TRIS 'natural abundance' . . . . . buffer 20 . . mM . . . . 12003 1 7 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 12003 1 8 D2O [U-2H] . . . . . solvent 10 . . % . . . . 12003 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 12003 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; We used multiple samples that were essentially identical to sample 1 but contained lanthanide tags placed at different positions and were isotopically labeled at different SNARE motifs. ; _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 SNAP-25N 'natural abundance' . . 1 $SNAP-25N . protein 30 . . uM . . . . 12003 2 2 SNAP-25C '[ILMV-13CH3; U-2H]' . . 2 $SNAP-25C . protein 30 . . uM . . . . 12003 2 3 'synaptobrevin 2' 'natural abundance' . . 3 $synaptobrevin_2 . protein 30 . . uM . . . . 12003 2 4 syntaxin-1A 'natural abundance' . . 4 $syntaxin-1A . protein 30 . . uM . . . . 12003 2 5 'sodium chloride' 'natural abundance' . . . . . salt 200 . . mM . . . . 12003 2 6 TRIS 'natural abundance' . . . . . buffer 20 . . mM . . . . 12003 2 7 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 12003 2 8 D2O [U-2H] . . . . . solvent 10 . . % . . . . 12003 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 12003 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; We used multiple samples that were essentially identical to sample 1 but contained lanthanide tags placed at different positions and were isotopically labeled at different SNARE motifs. ; _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 SNAP-25N 'natural abundance' . . 1 $SNAP-25N . protein 30 . . uM . . . . 12003 3 2 SNAP-25C 'natural abundance' . . 2 $SNAP-25C . protein 30 . . uM . . . . 12003 3 3 'synaptobrevin 2' '[ILMV-13CH3; U-2H]' . . 3 $synaptobrevin_2 . protein 30 . . uM . . . . 12003 3 4 syntaxin-1A 'natural abundance' . . 4 $syntaxin-1A . protein 30 . . uM . . . . 12003 3 5 'sodium chloride' 'natural abundance' . . . . . salt 200 . . mM . . . . 12003 3 6 TRIS 'natural abundance' . . . . . buffer 20 . . mM . . . . 12003 3 7 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 12003 3 8 D2O [U-2H] . . . . . solvent 10 . . % . . . . 12003 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 12003 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; We used multiple samples that were essentially identical to sample 1 but contained lanthanide tags placed at different positions and were isotopically labeled at different SNARE motifs. ; _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 SNAP-25N 'natural abundance' . . 1 $SNAP-25N . protein 30 . . uM . . . . 12003 4 2 SNAP-25C 'natural abundance' . . 2 $SNAP-25C . protein 30 . . uM . . . . 12003 4 3 'synaptobrevin 2' 'natural abundance' . . 3 $synaptobrevin_2 . protein 30 . . uM . . . . 12003 4 4 syntaxin-1A '[ILMV-13CH3; U-2H]' . . 4 $syntaxin-1A . protein 30 . . uM . . . . 12003 4 5 'sodium chloride' 'natural abundance' . . . . . salt 200 . . mM . . . . 12003 4 6 TRIS 'natural abundance' . . . . . buffer 20 . . mM . . . . 12003 4 7 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 12003 4 8 D2O [U-2H] . . . . . solvent 10 . . % . . . . 12003 4 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 12003 _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 'ionic strength' 220 . mM 12003 1 pH 7.4 . pH 12003 1 pressure 1 . atm 12003 1 temperature 298 . K 12003 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 12003 _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' . . 12003 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 12003 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 12003 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 12003 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 12003 2 stop_ save_ save_NUMBAT _Software.Sf_category software _Software.Sf_framecode NUMBAT _Software.Entry_ID 12003 _Software.ID 3 _Software.Name NUMBAT _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Christophe Schmitz' . . 12003 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'PCS analysis' 12003 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 12003 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 12003 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _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 12003 _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 Agilent DD2 . 800 . . . 12003 1 2 spectrometer_2 Agilent DD2 . 600 . . . 12003 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 12003 _Experiment_list.ID 1 _Experiment_list.Details '2D 1H-13C HMQC spectra were acquired for many the many different samples outlined in the Sample section' 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-13C HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12003 1 2 '2D 1H-13C HMQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12003 1 3 '2D 1H-13C HMQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12003 1 4 '2D 1H-13C HMQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12003 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 12003 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 12003 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 12003 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 12003 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.03 _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-13C HMQC' 1 $sample_1 isotropic 12003 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 4 4 LEU HD11 H 1 0.855 0.005 . 1 . . . . 11 LEU MD1 . 12003 1 2 . 1 1 4 4 LEU HD12 H 1 0.855 0.005 . 1 . . . . 11 LEU MD1 . 12003 1 3 . 1 1 4 4 LEU HD13 H 1 0.855 0.005 . 1 . . . . 11 LEU MD1 . 12003 1 4 . 1 1 4 4 LEU HD21 H 1 0.760 0.005 . 1 . . . . 11 LEU MD2 . 12003 1 5 . 1 1 4 4 LEU HD22 H 1 0.760 0.005 . 1 . . . . 11 LEU MD2 . 12003 1 6 . 1 1 4 4 LEU HD23 H 1 0.760 0.005 . 1 . . . . 11 LEU MD2 . 12003 1 7 . 1 1 4 4 LEU CD1 C 13 24.19 0.03 . 1 . . . . 11 LEU CD1 . 12003 1 8 . 1 1 4 4 LEU CD2 C 13 24.09 0.03 . 1 . . . . 11 LEU CD2 . 12003 1 9 . 1 1 7 7 MET HE1 H 1 2.008 0.005 . 1 . . . . 14 MET ME . 12003 1 10 . 1 1 7 7 MET HE2 H 1 2.008 0.005 . 1 . . . . 14 MET ME . 12003 1 11 . 1 1 7 7 MET HE3 H 1 2.008 0.005 . 1 . . . . 14 MET ME . 12003 1 12 . 1 1 7 7 MET CE C 13 17.52 0.03 . 1 . . . . 14 MET CE . 12003 1 13 . 1 1 14 14 LEU HD11 H 1 0.633 0.005 . 1 . . . . 21 LEU MD1 . 12003 1 14 . 1 1 14 14 LEU HD12 H 1 0.633 0.005 . 1 . . . . 21 LEU MD1 . 12003 1 15 . 1 1 14 14 LEU HD13 H 1 0.633 0.005 . 1 . . . . 21 LEU MD1 . 12003 1 16 . 1 1 14 14 LEU HD21 H 1 0.308 0.005 . 1 . . . . 21 LEU MD2 . 12003 1 17 . 1 1 14 14 LEU HD22 H 1 0.308 0.005 . 1 . . . . 21 LEU MD2 . 12003 1 18 . 1 1 14 14 LEU HD23 H 1 0.308 0.005 . 1 . . . . 21 LEU MD2 . 12003 1 19 . 1 1 14 14 LEU CD1 C 13 25.74 0.03 . 1 . . . . 21 LEU CD1 . 12003 1 20 . 1 1 14 14 LEU CD2 C 13 21.88 0.03 . 1 . . . . 21 LEU CD2 . 12003 1 21 . 1 1 19 19 LEU HD11 H 1 0.842 0.005 . 1 . . . . 26 LEU MD1 . 12003 1 22 . 1 1 19 19 LEU HD12 H 1 0.842 0.005 . 1 . . . . 26 LEU MD1 . 12003 1 23 . 1 1 19 19 LEU HD13 H 1 0.842 0.005 . 1 . . . . 26 LEU MD1 . 12003 1 24 . 1 1 19 19 LEU HD21 H 1 0.983 0.005 . 1 . . . . 26 LEU MD2 . 12003 1 25 . 1 1 19 19 LEU HD22 H 1 0.983 0.005 . 1 . . . . 26 LEU MD2 . 12003 1 26 . 1 1 19 19 LEU HD23 H 1 0.983 0.005 . 1 . . . . 26 LEU MD2 . 12003 1 27 . 1 1 19 19 LEU CD1 C 13 22.37 0.03 . 1 . . . . 26 LEU CD1 . 12003 1 28 . 1 1 19 19 LEU CD2 C 13 25.76 0.03 . 1 . . . . 26 LEU CD2 . 12003 1 29 . 1 1 25 25 MET HE1 H 1 2.131 0.005 . 1 . . . . 32 MET ME . 12003 1 30 . 1 1 25 25 MET HE2 H 1 2.131 0.005 . 1 . . . . 32 MET ME . 12003 1 31 . 1 1 25 25 MET HE3 H 1 2.131 0.005 . 1 . . . . 32 MET ME . 12003 1 32 . 1 1 25 25 MET CE C 13 20.04 0.03 . 1 . . . . 32 MET CE . 12003 1 33 . 1 1 26 26 LEU HD11 H 1 0.972 0.005 . 1 . . . . 33 LEU MD1 . 12003 1 34 . 1 1 26 26 LEU HD12 H 1 0.972 0.005 . 1 . . . . 33 LEU MD1 . 12003 1 35 . 1 1 26 26 LEU HD13 H 1 0.972 0.005 . 1 . . . . 33 LEU MD1 . 12003 1 36 . 1 1 26 26 LEU HD21 H 1 0.852 0.005 . 1 . . . . 33 LEU MD2 . 12003 1 37 . 1 1 26 26 LEU HD22 H 1 0.852 0.005 . 1 . . . . 33 LEU MD2 . 12003 1 38 . 1 1 26 26 LEU HD23 H 1 0.852 0.005 . 1 . . . . 33 LEU MD2 . 12003 1 39 . 1 1 26 26 LEU CD1 C 13 25.36 0.03 . 1 . . . . 33 LEU CD1 . 12003 1 40 . 1 1 26 26 LEU CD2 C 13 22.61 0.03 . 1 . . . . 33 LEU CD2 . 12003 1 41 . 1 1 28 28 LEU HD11 H 1 0.699 0.005 . 1 . . . . 35 LEU MD1 . 12003 1 42 . 1 1 28 28 LEU HD12 H 1 0.699 0.005 . 1 . . . . 35 LEU MD1 . 12003 1 43 . 1 1 28 28 LEU HD13 H 1 0.699 0.005 . 1 . . . . 35 LEU MD1 . 12003 1 44 . 1 1 28 28 LEU HD21 H 1 0.238 0.005 . 1 . . . . 35 LEU MD2 . 12003 1 45 . 1 1 28 28 LEU HD22 H 1 0.238 0.005 . 1 . . . . 35 LEU MD2 . 12003 1 46 . 1 1 28 28 LEU HD23 H 1 0.238 0.005 . 1 . . . . 35 LEU MD2 . 12003 1 47 . 1 1 28 28 LEU CD1 C 13 25.66 0.03 . 1 . . . . 35 LEU CD1 . 12003 1 48 . 1 1 28 28 LEU CD2 C 13 21.97 0.03 . 1 . . . . 35 LEU CD2 . 12003 1 49 . 1 1 29 29 VAL HG11 H 1 1.091 0.005 . 1 . . . . 36 VAL MG1 . 12003 1 50 . 1 1 29 29 VAL HG12 H 1 1.091 0.005 . 1 . . . . 36 VAL MG1 . 12003 1 51 . 1 1 29 29 VAL HG13 H 1 1.091 0.005 . 1 . . . . 36 VAL MG1 . 12003 1 52 . 1 1 29 29 VAL HG21 H 1 1.364 0.005 . 1 . . . . 36 VAL MG2 . 12003 1 53 . 1 1 29 29 VAL HG22 H 1 1.364 0.005 . 1 . . . . 36 VAL MG2 . 12003 1 54 . 1 1 29 29 VAL HG23 H 1 1.364 0.005 . 1 . . . . 36 VAL MG2 . 12003 1 55 . 1 1 29 29 VAL CG1 C 13 23.30 0.03 . 1 . . . . 36 VAL CG1 . 12003 1 56 . 1 1 29 29 VAL CG2 C 13 21.08 0.03 . 1 . . . . 36 VAL CG2 . 12003 1 57 . 1 1 37 37 ILE HD11 H 1 0.890 0.005 . 1 . . . . 44 ILE MD . 12003 1 58 . 1 1 37 37 ILE HD12 H 1 0.890 0.005 . 1 . . . . 44 ILE MD . 12003 1 59 . 1 1 37 37 ILE HD13 H 1 0.890 0.005 . 1 . . . . 44 ILE MD . 12003 1 60 . 1 1 37 37 ILE CD1 C 13 13.38 0.03 . 1 . . . . 44 ILE CD1 . 12003 1 61 . 1 1 40 40 LEU HD11 H 1 0.787 0.005 . 1 . . . . 47 LEU MD1 . 12003 1 62 . 1 1 40 40 LEU HD12 H 1 0.787 0.005 . 1 . . . . 47 LEU MD1 . 12003 1 63 . 1 1 40 40 LEU HD13 H 1 0.787 0.005 . 1 . . . . 47 LEU MD1 . 12003 1 64 . 1 1 40 40 LEU HD21 H 1 0.790 0.005 . 1 . . . . 47 LEU MD2 . 12003 1 65 . 1 1 40 40 LEU HD22 H 1 0.790 0.005 . 1 . . . . 47 LEU MD2 . 12003 1 66 . 1 1 40 40 LEU HD23 H 1 0.790 0.005 . 1 . . . . 47 LEU MD2 . 12003 1 67 . 1 1 40 40 LEU CD1 C 13 24.04 0.03 . 1 . . . . 47 LEU CD1 . 12003 1 68 . 1 1 40 40 LEU CD2 C 13 24.32 0.03 . 1 . . . . 47 LEU CD2 . 12003 1 69 . 1 1 41 41 VAL HG11 H 1 0.951 0.005 . 1 . . . . 48 VAL MG1 . 12003 1 70 . 1 1 41 41 VAL HG12 H 1 0.951 0.005 . 1 . . . . 48 VAL MG1 . 12003 1 71 . 1 1 41 41 VAL HG13 H 1 0.951 0.005 . 1 . . . . 48 VAL MG1 . 12003 1 72 . 1 1 41 41 VAL HG21 H 1 1.105 0.005 . 1 . . . . 48 VAL MG2 . 12003 1 73 . 1 1 41 41 VAL HG22 H 1 1.105 0.005 . 1 . . . . 48 VAL MG2 . 12003 1 74 . 1 1 41 41 VAL HG23 H 1 1.105 0.005 . 1 . . . . 48 VAL MG2 . 12003 1 75 . 1 1 41 41 VAL CG1 C 13 21.01 0.03 . 1 . . . . 48 VAL CG1 . 12003 1 76 . 1 1 41 41 VAL CG2 C 13 22.61 0.03 . 1 . . . . 48 VAL CG2 . 12003 1 77 . 1 1 42 42 MET HE1 H 1 2.19 0.005 . 1 . . . . 49 MET ME . 12003 1 78 . 1 1 42 42 MET HE2 H 1 2.19 0.005 . 1 . . . . 49 MET ME . 12003 1 79 . 1 1 42 42 MET HE3 H 1 2.19 0.005 . 1 . . . . 49 MET ME . 12003 1 80 . 1 1 42 42 MET CE C 13 17.17 0.03 . 1 . . . . 49 MET CE . 12003 1 81 . 1 1 43 43 LEU HD11 H 1 0.766 0.005 . 1 . . . . 50 LEU MD1 . 12003 1 82 . 1 1 43 43 LEU HD12 H 1 0.766 0.005 . 1 . . . . 50 LEU MD1 . 12003 1 83 . 1 1 43 43 LEU HD13 H 1 0.766 0.005 . 1 . . . . 50 LEU MD1 . 12003 1 84 . 1 1 43 43 LEU HD21 H 1 0.690 0.005 . 1 . . . . 50 LEU MD2 . 12003 1 85 . 1 1 43 43 LEU HD22 H 1 0.690 0.005 . 1 . . . . 50 LEU MD2 . 12003 1 86 . 1 1 43 43 LEU HD23 H 1 0.690 0.005 . 1 . . . . 50 LEU MD2 . 12003 1 87 . 1 1 43 43 LEU CD1 C 13 25.96 0.03 . 1 . . . . 50 LEU CD1 . 12003 1 88 . 1 1 43 43 LEU CD2 C 13 22.12 0.03 . 1 . . . . 50 LEU CD2 . 12003 1 89 . 1 1 50 50 LEU HD11 H 1 0.773 0.005 . 1 . . . . 57 LEU MD1 . 12003 1 90 . 1 1 50 50 LEU HD12 H 1 0.773 0.005 . 1 . . . . 57 LEU MD1 . 12003 1 91 . 1 1 50 50 LEU HD13 H 1 0.773 0.005 . 1 . . . . 57 LEU MD1 . 12003 1 92 . 1 1 50 50 LEU HD21 H 1 0.611 0.005 . 1 . . . . 57 LEU MD2 . 12003 1 93 . 1 1 50 50 LEU HD22 H 1 0.611 0.005 . 1 . . . . 57 LEU MD2 . 12003 1 94 . 1 1 50 50 LEU HD23 H 1 0.611 0.005 . 1 . . . . 57 LEU MD2 . 12003 1 95 . 1 1 50 50 LEU CD1 C 13 24.98 0.03 . 1 . . . . 57 LEU CD1 . 12003 1 96 . 1 1 50 50 LEU CD2 C 13 21.37 0.03 . 1 . . . . 57 LEU CD2 . 12003 1 97 . 1 1 53 53 VAL HG11 H 1 0.965 0.005 . 1 . . . . 60 VAL MG1 . 12003 1 98 . 1 1 53 53 VAL HG12 H 1 0.965 0.005 . 1 . . . . 60 VAL MG1 . 12003 1 99 . 1 1 53 53 VAL HG13 H 1 0.965 0.005 . 1 . . . . 60 VAL MG1 . 12003 1 100 . 1 1 53 53 VAL HG21 H 1 1.051 0.005 . 1 . . . . 60 VAL MG2 . 12003 1 101 . 1 1 53 53 VAL HG22 H 1 1.051 0.005 . 1 . . . . 60 VAL MG2 . 12003 1 102 . 1 1 53 53 VAL HG23 H 1 1.051 0.005 . 1 . . . . 60 VAL MG2 . 12003 1 103 . 1 1 53 53 VAL CG1 C 13 22.51 0.03 . 1 . . . . 60 VAL CG1 . 12003 1 104 . 1 1 53 53 VAL CG2 C 13 23.00 0.03 . 1 . . . . 60 VAL CG2 . 12003 1 105 . 1 1 57 57 MET HE1 H 1 1.974 0.005 . 1 . . . . 64 MET ME . 12003 1 106 . 1 1 57 57 MET HE2 H 1 1.974 0.005 . 1 . . . . 64 MET ME . 12003 1 107 . 1 1 57 57 MET HE3 H 1 1.974 0.005 . 1 . . . . 64 MET ME . 12003 1 108 . 1 1 57 57 MET CE C 13 20.02 0.03 . 1 . . . . 64 MET CE . 12003 1 109 . 1 1 60 60 ILE HD11 H 1 0.837 0.005 . 1 . . . . 67 ILE MD . 12003 1 110 . 1 1 60 60 ILE HD12 H 1 0.837 0.005 . 1 . . . . 67 ILE MD . 12003 1 111 . 1 1 60 60 ILE HD13 H 1 0.837 0.005 . 1 . . . . 67 ILE MD . 12003 1 112 . 1 1 60 60 ILE CD1 C 13 14.51 0.03 . 1 . . . . 67 ILE CD1 . 12003 1 113 . 1 1 64 64 MET HE1 H 1 1.370 0.005 . 1 . . . . 71 MET ME . 12003 1 114 . 1 1 64 64 MET HE2 H 1 1.370 0.005 . 1 . . . . 71 MET ME . 12003 1 115 . 1 1 64 64 MET HE3 H 1 1.370 0.005 . 1 . . . . 71 MET ME . 12003 1 116 . 1 1 64 64 MET CE C 13 14.52 0.03 . 1 . . . . 71 MET CE . 12003 1 117 . 1 1 71 71 LEU HD11 H 1 0.983 0.005 . 1 . . . . 78 LEU MD1 . 12003 1 118 . 1 1 71 71 LEU HD12 H 1 0.983 0.005 . 1 . . . . 78 LEU MD1 . 12003 1 119 . 1 1 71 71 LEU HD13 H 1 0.983 0.005 . 1 . . . . 78 LEU MD1 . 12003 1 120 . 1 1 71 71 LEU HD21 H 1 0.914 0.005 . 1 . . . . 78 LEU MD2 . 12003 1 121 . 1 1 71 71 LEU HD22 H 1 0.914 0.005 . 1 . . . . 78 LEU MD2 . 12003 1 122 . 1 1 71 71 LEU HD23 H 1 0.914 0.005 . 1 . . . . 78 LEU MD2 . 12003 1 123 . 1 1 71 71 LEU CD1 C 13 25.76 0.03 . 1 . . . . 78 LEU CD1 . 12003 1 124 . 1 1 71 71 LEU CD2 C 13 25.46 0.03 . 1 . . . . 78 LEU CD2 . 12003 1 125 . 1 1 74 74 LEU HD11 H 1 0.772 0.005 . 1 . . . . 81 LEU MD1 . 12003 1 126 . 1 1 74 74 LEU HD12 H 1 0.772 0.005 . 1 . . . . 81 LEU MD1 . 12003 1 127 . 1 1 74 74 LEU HD13 H 1 0.772 0.005 . 1 . . . . 81 LEU MD1 . 12003 1 128 . 1 1 74 74 LEU HD21 H 1 0.626 0.005 . 1 . . . . 81 LEU MD2 . 12003 1 129 . 1 1 74 74 LEU HD22 H 1 0.626 0.005 . 1 . . . . 81 LEU MD2 . 12003 1 130 . 1 1 74 74 LEU HD23 H 1 0.626 0.005 . 1 . . . . 81 LEU MD2 . 12003 1 131 . 1 1 74 74 LEU CD1 C 13 25.38 0.03 . 1 . . . . 81 LEU CD1 . 12003 1 132 . 1 1 74 74 LEU CD2 C 13 23.14 0.03 . 1 . . . . 81 LEU CD2 . 12003 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 12003 _Assigned_chem_shift_list.ID 2 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.03 _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 2 '2D 1H-13C HMQC' 2 $sample_2 isotropic 12003 2 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 . 2 2 9 9 MET HE1 H 1 2.038 0.005 . 1 . . . . 146 MET ME . 12003 2 2 . 2 2 9 9 MET HE2 H 1 2.038 0.005 . 1 . . . . 146 MET ME . 12003 2 3 . 2 2 9 9 MET HE3 H 1 2.038 0.005 . 1 . . . . 146 MET ME . 12003 2 4 . 2 2 9 9 MET CE C 13 17.09 0.03 . 1 . . . . 146 MET CE . 12003 2 5 . 2 2 13 13 LEU HD11 H 1 0.860 0.005 . 1 . . . . 150 LEU MD1 . 12003 2 6 . 2 2 13 13 LEU HD12 H 1 0.860 0.005 . 1 . . . . 150 LEU MD1 . 12003 2 7 . 2 2 13 13 LEU HD13 H 1 0.860 0.005 . 1 . . . . 150 LEU MD1 . 12003 2 8 . 2 2 13 13 LEU HD21 H 1 0.773 0.005 . 1 . . . . 150 LEU MD2 . 12003 2 9 . 2 2 13 13 LEU HD22 H 1 0.773 0.005 . 1 . . . . 150 LEU MD2 . 12003 2 10 . 2 2 13 13 LEU HD23 H 1 0.773 0.005 . 1 . . . . 150 LEU MD2 . 12003 2 11 . 2 2 13 13 LEU CD1 C 13 25.41 0.03 . 1 . . . . 150 LEU CD1 . 12003 2 12 . 2 2 13 13 LEU CD2 C 13 22.98 0.03 . 1 . . . . 150 LEU CD2 . 12003 2 13 . 2 2 16 16 VAL HG11 H 1 0.821 0.005 . 1 . . . . 153 VAL MG1 . 12003 2 14 . 2 2 16 16 VAL HG12 H 1 0.821 0.005 . 1 . . . . 153 VAL MG1 . 12003 2 15 . 2 2 16 16 VAL HG13 H 1 0.821 0.005 . 1 . . . . 153 VAL MG1 . 12003 2 16 . 2 2 16 16 VAL HG21 H 1 1.001 0.005 . 1 . . . . 153 VAL MG2 . 12003 2 17 . 2 2 16 16 VAL HG22 H 1 1.001 0.005 . 1 . . . . 153 VAL MG2 . 12003 2 18 . 2 2 16 16 VAL HG23 H 1 1.001 0.005 . 1 . . . . 153 VAL MG2 . 12003 2 19 . 2 2 16 16 VAL CG1 C 13 21.37 0.03 . 1 . . . . 153 VAL CG1 . 12003 2 20 . 2 2 16 16 VAL CG2 C 13 23.94 0.03 . 1 . . . . 153 VAL CG2 . 12003 2 21 . 2 2 19 19 ILE HD11 H 1 0.804 0.005 . 1 . . . . 156 ILE MD . 12003 2 22 . 2 2 19 19 ILE HD12 H 1 0.804 0.005 . 1 . . . . 156 ILE MD . 12003 2 23 . 2 2 19 19 ILE HD13 H 1 0.804 0.005 . 1 . . . . 156 ILE MD . 12003 2 24 . 2 2 19 19 ILE CD1 C 13 13.57 0.03 . 1 . . . . 156 ILE CD1 . 12003 2 25 . 2 2 20 20 ILE HD11 H 1 0.673 0.005 . 1 . . . . 157 ILE MD . 12003 2 26 . 2 2 20 20 ILE HD12 H 1 0.673 0.005 . 1 . . . . 157 ILE MD . 12003 2 27 . 2 2 20 20 ILE HD13 H 1 0.673 0.005 . 1 . . . . 157 ILE MD . 12003 2 28 . 2 2 20 20 ILE CD1 C 13 11.96 0.03 . 1 . . . . 157 ILE CD1 . 12003 2 29 . 2 2 23 23 LEU HD11 H 1 0.719 0.005 . 1 . . . . 160 LEU MD1 . 12003 2 30 . 2 2 23 23 LEU HD12 H 1 0.719 0.005 . 1 . . . . 160 LEU MD1 . 12003 2 31 . 2 2 23 23 LEU HD13 H 1 0.719 0.005 . 1 . . . . 160 LEU MD1 . 12003 2 32 . 2 2 23 23 LEU HD21 H 1 0.192 0.005 . 1 . . . . 160 LEU MD2 . 12003 2 33 . 2 2 23 23 LEU HD22 H 1 0.192 0.005 . 1 . . . . 160 LEU MD2 . 12003 2 34 . 2 2 23 23 LEU HD23 H 1 0.192 0.005 . 1 . . . . 160 LEU MD2 . 12003 2 35 . 2 2 23 23 LEU CD1 C 13 25.60 0.03 . 1 . . . . 160 LEU CD1 . 12003 2 36 . 2 2 23 23 LEU CD2 C 13 20.05 0.03 . 1 . . . . 160 LEU CD2 . 12003 2 37 . 2 2 26 26 MET HE1 H 1 2.139 0.005 . 1 . . . . 163 MET ME . 12003 2 38 . 2 2 26 26 MET HE2 H 1 2.139 0.005 . 1 . . . . 163 MET ME . 12003 2 39 . 2 2 26 26 MET HE3 H 1 2.139 0.005 . 1 . . . . 163 MET ME . 12003 2 40 . 2 2 26 26 MET CE C 13 17.97 0.03 . 1 . . . . 163 MET CE . 12003 2 41 . 2 2 28 28 LEU HD11 H 1 0.849 0.005 . 1 . . . . 165 LEU MD1 . 12003 2 42 . 2 2 28 28 LEU HD12 H 1 0.849 0.005 . 1 . . . . 165 LEU MD1 . 12003 2 43 . 2 2 28 28 LEU HD13 H 1 0.849 0.005 . 1 . . . . 165 LEU MD1 . 12003 2 44 . 2 2 28 28 LEU HD21 H 1 0.908 0.005 . 1 . . . . 165 LEU MD2 . 12003 2 45 . 2 2 28 28 LEU HD22 H 1 0.908 0.005 . 1 . . . . 165 LEU MD2 . 12003 2 46 . 2 2 28 28 LEU HD23 H 1 0.908 0.005 . 1 . . . . 165 LEU MD2 . 12003 2 47 . 2 2 28 28 LEU CD1 C 13 25.49 0.03 . 1 . . . . 165 LEU CD1 . 12003 2 48 . 2 2 28 28 LEU CD2 C 13 22.76 0.03 . 1 . . . . 165 LEU CD2 . 12003 2 49 . 2 2 30 30 MET HE1 H 1 2.137 0.005 . 1 . . . . 167 MET ME . 12003 2 50 . 2 2 30 30 MET HE2 H 1 2.137 0.005 . 1 . . . . 167 MET ME . 12003 2 51 . 2 2 30 30 MET HE3 H 1 2.137 0.005 . 1 . . . . 167 MET ME . 12003 2 52 . 2 2 30 30 MET CE C 13 16.84 0.03 . 1 . . . . 167 MET CE . 12003 2 53 . 2 2 34 34 ILE HD11 H 1 0.639 0.005 . 1 . . . . 171 ILE MD . 12003 2 54 . 2 2 34 34 ILE HD12 H 1 0.639 0.005 . 1 . . . . 171 ILE MD . 12003 2 55 . 2 2 34 34 ILE HD13 H 1 0.639 0.005 . 1 . . . . 171 ILE MD . 12003 2 56 . 2 2 34 34 ILE CD1 C 13 13.78 0.03 . 1 . . . . 171 ILE CD1 . 12003 2 57 . 2 2 41 41 ILE HD11 H 1 0.908 0.005 . 1 . . . . 178 ILE MD . 12003 2 58 . 2 2 41 41 ILE HD12 H 1 0.908 0.005 . 1 . . . . 178 ILE MD . 12003 2 59 . 2 2 41 41 ILE HD13 H 1 0.908 0.005 . 1 . . . . 178 ILE MD . 12003 2 60 . 2 2 41 41 ILE CD1 C 13 14.33 0.03 . 1 . . . . 178 ILE CD1 . 12003 2 61 . 2 2 44 44 ILE HD11 H 1 0.864 0.005 . 1 . . . . 181 ILE MD . 12003 2 62 . 2 2 44 44 ILE HD12 H 1 0.864 0.005 . 1 . . . . 181 ILE MD . 12003 2 63 . 2 2 44 44 ILE HD13 H 1 0.864 0.005 . 1 . . . . 181 ILE MD . 12003 2 64 . 2 2 44 44 ILE CD1 C 13 15.18 0.03 . 1 . . . . 181 ILE CD1 . 12003 2 65 . 2 2 45 45 MET HE1 H 1 2.137 0.005 . 1 . . . . 182 MET ME . 12003 2 66 . 2 2 45 45 MET HE2 H 1 2.137 0.005 . 1 . . . . 182 MET ME . 12003 2 67 . 2 2 45 45 MET HE3 H 1 2.137 0.005 . 1 . . . . 182 MET ME . 12003 2 68 . 2 2 45 45 MET CE C 13 17.17 0.03 . 1 . . . . 182 MET CE . 12003 2 69 . 2 2 55 55 ILE HD11 H 1 0.716 0.005 . 1 . . . . 192 ILE MD . 12003 2 70 . 2 2 55 55 ILE HD12 H 1 0.716 0.005 . 1 . . . . 192 ILE MD . 12003 2 71 . 2 2 55 55 ILE HD13 H 1 0.716 0.005 . 1 . . . . 192 ILE MD . 12003 2 72 . 2 2 55 55 ILE CD1 C 13 13.87 0.03 . 1 . . . . 192 ILE CD1 . 12003 2 73 . 2 2 65 65 MET HE1 H 1 1.866 0.005 . 1 . . . . 202 MET ME . 12003 2 74 . 2 2 65 65 MET HE2 H 1 1.866 0.005 . 1 . . . . 202 MET ME . 12003 2 75 . 2 2 65 65 MET HE3 H 1 1.866 0.005 . 1 . . . . 202 MET ME . 12003 2 76 . 2 2 65 65 MET CE C 13 16.74 0.03 . 1 . . . . 202 MET CE . 12003 2 77 . 2 2 66 66 LEU HD11 H 1 0.930 0.005 . 1 . . . . 203 LEU MD1 . 12003 2 78 . 2 2 66 66 LEU HD12 H 1 0.930 0.005 . 1 . . . . 203 LEU MD1 . 12003 2 79 . 2 2 66 66 LEU HD13 H 1 0.930 0.005 . 1 . . . . 203 LEU MD1 . 12003 2 80 . 2 2 66 66 LEU HD21 H 1 0.817 0.005 . 1 . . . . 203 LEU MD2 . 12003 2 81 . 2 2 66 66 LEU HD22 H 1 0.817 0.005 . 1 . . . . 203 LEU MD2 . 12003 2 82 . 2 2 66 66 LEU HD23 H 1 0.817 0.005 . 1 . . . . 203 LEU MD2 . 12003 2 83 . 2 2 66 66 LEU CD1 C 13 25.71 0.03 . 1 . . . . 203 LEU CD1 . 12003 2 84 . 2 2 66 66 LEU CD2 C 13 23.31 0.03 . 1 . . . . 203 LEU CD2 . 12003 2 stop_ save_ save_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 12003 _Assigned_chem_shift_list.ID 3 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.03 _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 3 '2D 1H-13C HMQC' 3 $sample_3 isotropic 12003 3 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 . 3 3 6 6 LEU HD11 H 1 0.941 0.005 . 1 . . . . 32 LEU MD1 . 12003 3 2 . 3 3 6 6 LEU HD12 H 1 0.941 0.005 . 1 . . . . 32 LEU MD1 . 12003 3 3 . 3 3 6 6 LEU HD13 H 1 0.941 0.005 . 1 . . . . 32 LEU MD1 . 12003 3 4 . 3 3 6 6 LEU HD21 H 1 0.919 0.005 . 1 . . . . 32 LEU MD2 . 12003 3 5 . 3 3 6 6 LEU HD22 H 1 0.919 0.005 . 1 . . . . 32 LEU MD2 . 12003 3 6 . 3 3 6 6 LEU HD23 H 1 0.919 0.005 . 1 . . . . 32 LEU MD2 . 12003 3 7 . 3 3 6 6 LEU CD1 C 13 25.95 0.03 . 1 . . . . 32 LEU CD1 . 12003 3 8 . 3 3 6 6 LEU CD2 C 13 25.25 0.03 . 1 . . . . 32 LEU CD2 . 12003 3 9 . 3 3 13 13 VAL HG11 H 1 0.897 0.005 . 5 . . . . 39 VAL MG1 . 12003 3 10 . 3 3 13 13 VAL HG12 H 1 0.897 0.005 . 5 . . . . 39 VAL MG1 . 12003 3 11 . 3 3 13 13 VAL HG13 H 1 0.897 0.005 . 5 . . . . 39 VAL MG1 . 12003 3 12 . 3 3 13 13 VAL HG21 H 1 1.011 0.005 . 5 . . . . 39 VAL MG2 . 12003 3 13 . 3 3 13 13 VAL HG22 H 1 1.011 0.005 . 5 . . . . 39 VAL MG2 . 12003 3 14 . 3 3 13 13 VAL HG23 H 1 1.011 0.005 . 5 . . . . 39 VAL MG2 . 12003 3 15 . 3 3 13 13 VAL CG1 C 13 21.91 0.03 . 1 . . . . 39 VAL CG1 . 12003 3 16 . 3 3 13 13 VAL CG2 C 13 24.23 0.03 . 1 . . . . 39 VAL CG2 . 12003 3 17 . 3 3 16 16 VAL HG11 H 1 1.156 0.005 . 1 . . . . 42 VAL MG1 . 12003 3 18 . 3 3 16 16 VAL HG12 H 1 1.156 0.005 . 1 . . . . 42 VAL MG1 . 12003 3 19 . 3 3 16 16 VAL HG13 H 1 1.156 0.005 . 1 . . . . 42 VAL MG1 . 12003 3 20 . 3 3 16 16 VAL HG21 H 1 1.188 0.005 . 1 . . . . 42 VAL MG2 . 12003 3 21 . 3 3 16 16 VAL HG22 H 1 1.188 0.005 . 1 . . . . 42 VAL MG2 . 12003 3 22 . 3 3 16 16 VAL HG23 H 1 1.188 0.005 . 1 . . . . 42 VAL MG2 . 12003 3 23 . 3 3 16 16 VAL CG1 C 13 24.22 0.03 . 1 . . . . 42 VAL CG1 . 12003 3 24 . 3 3 16 16 VAL CG2 C 13 23.39 0.03 . 1 . . . . 42 VAL CG2 . 12003 3 25 . 3 3 17 17 VAL HG11 H 1 0.902 0.005 . 5 . . . . 43 VAL MG1 . 12003 3 26 . 3 3 17 17 VAL HG12 H 1 0.902 0.005 . 5 . . . . 43 VAL MG1 . 12003 3 27 . 3 3 17 17 VAL HG13 H 1 0.902 0.005 . 5 . . . . 43 VAL MG1 . 12003 3 28 . 3 3 17 17 VAL HG21 H 1 1.092 0.005 . 5 . . . . 43 VAL MG2 . 12003 3 29 . 3 3 17 17 VAL HG22 H 1 1.092 0.005 . 5 . . . . 43 VAL MG2 . 12003 3 30 . 3 3 17 17 VAL HG23 H 1 1.092 0.005 . 5 . . . . 43 VAL MG2 . 12003 3 31 . 3 3 17 17 VAL CG1 C 13 21.06 0.03 . 1 . . . . 43 VAL CG1 . 12003 3 32 . 3 3 17 17 VAL CG2 C 13 24.34 0.03 . 1 . . . . 43 VAL CG2 . 12003 3 33 . 3 3 19 19 ILE HD11 H 1 0.876 0.005 . 1 . . . . 45 ILE MD . 12003 3 34 . 3 3 19 19 ILE HD12 H 1 0.876 0.005 . 1 . . . . 45 ILE MD . 12003 3 35 . 3 3 19 19 ILE HD13 H 1 0.876 0.005 . 1 . . . . 45 ILE MD . 12003 3 36 . 3 3 19 19 ILE CD1 C 13 14.30 0.03 . 1 . . . . 45 ILE CD1 . 12003 3 37 . 3 3 20 20 MET HE1 H 1 1.030 0.005 . 1 . . . . 46 MET ME . 12003 3 38 . 3 3 20 20 MET HE2 H 1 1.030 0.005 . 1 . . . . 46 MET ME . 12003 3 39 . 3 3 20 20 MET HE3 H 1 1.030 0.005 . 1 . . . . 46 MET ME . 12003 3 40 . 3 3 20 20 MET CE C 13 14.87 0.03 . 1 . . . . 46 MET CE . 12003 3 41 . 3 3 22 22 VAL HG11 H 1 1.028 0.005 . 1 . . . . 48 VAL MG1 . 12003 3 42 . 3 3 22 22 VAL HG12 H 1 1.028 0.005 . 1 . . . . 48 VAL MG1 . 12003 3 43 . 3 3 22 22 VAL HG13 H 1 1.028 0.005 . 1 . . . . 48 VAL MG1 . 12003 3 44 . 3 3 22 22 VAL HG21 H 1 1.105 0.005 . 1 . . . . 48 VAL MG2 . 12003 3 45 . 3 3 22 22 VAL HG22 H 1 1.105 0.005 . 1 . . . . 48 VAL MG2 . 12003 3 46 . 3 3 22 22 VAL HG23 H 1 1.105 0.005 . 1 . . . . 48 VAL MG2 . 12003 3 47 . 3 3 22 22 VAL CG1 C 13 21.60 0.03 . 1 . . . . 48 VAL CG1 . 12003 3 48 . 3 3 22 22 VAL CG2 C 13 22.44 0.03 . 1 . . . . 48 VAL CG2 . 12003 3 49 . 3 3 24 24 VAL HG11 H 1 0.902 0.005 . 1 . . . . 50 VAL MG1 . 12003 3 50 . 3 3 24 24 VAL HG12 H 1 0.902 0.005 . 1 . . . . 50 VAL MG1 . 12003 3 51 . 3 3 24 24 VAL HG13 H 1 0.902 0.005 . 1 . . . . 50 VAL MG1 . 12003 3 52 . 3 3 24 24 VAL HG21 H 1 1.003 0.005 . 5 . . . . 50 VAL MG2 . 12003 3 53 . 3 3 24 24 VAL HG22 H 1 1.003 0.005 . 5 . . . . 50 VAL MG2 . 12003 3 54 . 3 3 24 24 VAL HG23 H 1 1.003 0.005 . 5 . . . . 50 VAL MG2 . 12003 3 55 . 3 3 24 24 VAL CG1 C 13 21.06 0.03 . 1 . . . . 50 VAL CG1 . 12003 3 56 . 3 3 24 24 VAL CG2 C 13 22.54 0.03 . 1 . . . . 50 VAL CG2 . 12003 3 57 . 3 3 27 27 VAL HG11 H 1 1.284 0.005 . 1 . . . . 53 VAL MG1 . 12003 3 58 . 3 3 27 27 VAL HG12 H 1 1.284 0.005 . 1 . . . . 53 VAL MG1 . 12003 3 59 . 3 3 27 27 VAL HG13 H 1 1.284 0.005 . 1 . . . . 53 VAL MG1 . 12003 3 60 . 3 3 27 27 VAL HG21 H 1 1.193 0.005 . 1 . . . . 53 VAL MG2 . 12003 3 61 . 3 3 27 27 VAL HG22 H 1 1.193 0.005 . 1 . . . . 53 VAL MG2 . 12003 3 62 . 3 3 27 27 VAL HG23 H 1 1.193 0.005 . 1 . . . . 53 VAL MG2 . 12003 3 63 . 3 3 27 27 VAL CG1 C 13 22.19 0.03 . 1 . . . . 53 VAL CG1 . 12003 3 64 . 3 3 27 27 VAL CG2 C 13 25.72 0.03 . 1 . . . . 53 VAL CG2 . 12003 3 65 . 3 3 28 28 LEU HD11 H 1 0.876 0.005 . 1 . . . . 54 LEU MD1 . 12003 3 66 . 3 3 28 28 LEU HD12 H 1 0.876 0.005 . 1 . . . . 54 LEU MD1 . 12003 3 67 . 3 3 28 28 LEU HD13 H 1 0.876 0.005 . 1 . . . . 54 LEU MD1 . 12003 3 68 . 3 3 28 28 LEU HD21 H 1 0.867 0.005 . 1 . . . . 54 LEU MD2 . 12003 3 69 . 3 3 28 28 LEU HD22 H 1 0.867 0.005 . 1 . . . . 54 LEU MD2 . 12003 3 70 . 3 3 28 28 LEU HD23 H 1 0.867 0.005 . 1 . . . . 54 LEU MD2 . 12003 3 71 . 3 3 28 28 LEU CD1 C 13 25.14 0.03 . 1 . . . . 54 LEU CD1 . 12003 3 72 . 3 3 28 28 LEU CD2 C 13 22.25 0.03 . 1 . . . . 54 LEU CD2 . 12003 3 73 . 3 3 34 34 LEU HD11 H 1 0.892 0.005 . 1 . . . . 60 LEU MD1 . 12003 3 74 . 3 3 34 34 LEU HD12 H 1 0.892 0.005 . 1 . . . . 60 LEU MD1 . 12003 3 75 . 3 3 34 34 LEU HD13 H 1 0.892 0.005 . 1 . . . . 60 LEU MD1 . 12003 3 76 . 3 3 34 34 LEU HD21 H 1 0.746 0.005 . 1 . . . . 60 LEU MD2 . 12003 3 77 . 3 3 34 34 LEU HD22 H 1 0.746 0.005 . 1 . . . . 60 LEU MD2 . 12003 3 78 . 3 3 34 34 LEU HD23 H 1 0.746 0.005 . 1 . . . . 60 LEU MD2 . 12003 3 79 . 3 3 34 34 LEU CD1 C 13 27.13 0.03 . 1 . . . . 60 LEU CD1 . 12003 3 80 . 3 3 34 34 LEU CD2 C 13 22.83 0.03 . 1 . . . . 60 LEU CD2 . 12003 3 81 . 3 3 37 37 LEU HD11 H 1 0.900 0.005 . 1 . . . . 63 LEU MD1 . 12003 3 82 . 3 3 37 37 LEU HD12 H 1 0.900 0.005 . 1 . . . . 63 LEU MD1 . 12003 3 83 . 3 3 37 37 LEU HD13 H 1 0.900 0.005 . 1 . . . . 63 LEU MD1 . 12003 3 84 . 3 3 37 37 LEU HD21 H 1 0.925 0.005 . 1 . . . . 63 LEU MD2 . 12003 3 85 . 3 3 37 37 LEU HD22 H 1 0.925 0.005 . 1 . . . . 63 LEU MD2 . 12003 3 86 . 3 3 37 37 LEU HD23 H 1 0.925 0.005 . 1 . . . . 63 LEU MD2 . 12003 3 87 . 3 3 37 37 LEU CD1 C 13 22.03 0.03 . 1 . . . . 63 LEU CD1 . 12003 3 88 . 3 3 37 37 LEU CD2 C 13 26.22 0.03 . 1 . . . . 63 LEU CD2 . 12003 3 89 . 3 3 44 44 LEU HD11 H 1 0.947 0.005 . 1 . . . . 70 LEU MD1 . 12003 3 90 . 3 3 44 44 LEU HD12 H 1 0.947 0.005 . 1 . . . . 70 LEU MD1 . 12003 3 91 . 3 3 44 44 LEU HD13 H 1 0.947 0.005 . 1 . . . . 70 LEU MD1 . 12003 3 92 . 3 3 44 44 LEU HD21 H 1 0.925 0.005 . 1 . . . . 70 LEU MD2 . 12003 3 93 . 3 3 44 44 LEU HD22 H 1 0.925 0.005 . 1 . . . . 70 LEU MD2 . 12003 3 94 . 3 3 44 44 LEU HD23 H 1 0.925 0.005 . 1 . . . . 70 LEU MD2 . 12003 3 95 . 3 3 44 44 LEU CD1 C 13 24.79 0.03 . 1 . . . . 70 LEU CD1 . 12003 3 96 . 3 3 44 44 LEU CD2 C 13 26.22 0.03 . 1 . . . . 70 LEU CD2 . 12003 3 97 . 3 3 58 58 LEU HD11 H 1 0.880 0.005 . 1 . . . . 84 LEU MD1 . 12003 3 98 . 3 3 58 58 LEU HD12 H 1 0.880 0.005 . 1 . . . . 84 LEU MD1 . 12003 3 99 . 3 3 58 58 LEU HD13 H 1 0.880 0.005 . 1 . . . . 84 LEU MD1 . 12003 3 100 . 3 3 58 58 LEU HD21 H 1 0.934 0.005 . 1 . . . . 84 LEU MD2 . 12003 3 101 . 3 3 58 58 LEU HD22 H 1 0.934 0.005 . 1 . . . . 84 LEU MD2 . 12003 3 102 . 3 3 58 58 LEU HD23 H 1 0.934 0.005 . 1 . . . . 84 LEU MD2 . 12003 3 103 . 3 3 58 58 LEU CD1 C 13 25.40 0.03 . 1 . . . . 84 LEU CD1 . 12003 3 104 . 3 3 58 58 LEU CD2 C 13 24.50 0.03 . 1 . . . . 84 LEU CD2 . 12003 3 105 . 3 3 67 67 LEU HD11 H 1 0.875 0.005 . 1 . . . . 93 LEU MD1 . 12003 3 106 . 3 3 67 67 LEU HD12 H 1 0.875 0.005 . 1 . . . . 93 LEU MD1 . 12003 3 107 . 3 3 67 67 LEU HD13 H 1 0.875 0.005 . 1 . . . . 93 LEU MD1 . 12003 3 108 . 3 3 67 67 LEU HD21 H 1 0.834 0.005 . 1 . . . . 93 LEU MD2 . 12003 3 109 . 3 3 67 67 LEU HD22 H 1 0.834 0.005 . 1 . . . . 93 LEU MD2 . 12003 3 110 . 3 3 67 67 LEU HD23 H 1 0.834 0.005 . 1 . . . . 93 LEU MD2 . 12003 3 111 . 3 3 67 67 LEU CD1 C 13 25.14 0.03 . 1 . . . . 93 LEU CD1 . 12003 3 112 . 3 3 67 67 LEU CD2 C 13 23.39 0.03 . 1 . . . . 93 LEU CD2 . 12003 3 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 9 12003 3 1 25 12003 3 2 10 12003 3 2 26 12003 3 3 11 12003 3 3 27 12003 3 4 12 12003 3 4 29 12003 3 4 52 12003 3 5 13 12003 3 5 30 12003 3 5 53 12003 3 6 14 12003 3 6 31 12003 3 6 54 12003 3 stop_ save_ save_assigned_chem_shift_list_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_4 _Assigned_chem_shift_list.Entry_ID 12003 _Assigned_chem_shift_list.ID 4 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.03 _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 4 '2D 1H-13C HMQC' 4 $sample_4 isotropic 12003 4 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 . 4 4 4 4 LEU HD11 H 1 0.890 0.005 . 1 . . . . 192 LEU MD1 . 12003 4 2 . 4 4 4 4 LEU HD12 H 1 0.890 0.005 . 1 . . . . 192 LEU MD1 . 12003 4 3 . 4 4 4 4 LEU HD13 H 1 0.890 0.005 . 1 . . . . 192 LEU MD1 . 12003 4 4 . 4 4 4 4 LEU HD21 H 1 0.891 0.005 . 1 . . . . 192 LEU MD2 . 12003 4 5 . 4 4 4 4 LEU HD22 H 1 0.891 0.005 . 1 . . . . 192 LEU MD2 . 12003 4 6 . 4 4 4 4 LEU HD23 H 1 0.891 0.005 . 1 . . . . 192 LEU MD2 . 12003 4 7 . 4 4 4 4 LEU CD1 C 13 23.94 0.03 . 1 . . . . 192 LEU CD1 . 12003 4 8 . 4 4 4 4 LEU CD2 C 13 24.62 0.03 . 1 . . . . 192 LEU CD2 . 12003 4 9 . 4 4 7 7 ILE HD11 H 1 0.890 0.005 . 1 . . . . 195 ILE MD . 12003 4 10 . 4 4 7 7 ILE HD12 H 1 0.890 0.005 . 1 . . . . 195 ILE MD . 12003 4 11 . 4 4 7 7 ILE HD13 H 1 0.890 0.005 . 1 . . . . 195 ILE MD . 12003 4 12 . 4 4 7 7 ILE CD1 C 13 13.15 0.03 . 1 . . . . 195 ILE CD1 . 12003 4 13 . 4 4 14 14 ILE HD11 H 1 0.866 0.005 . 1 . . . . 202 ILE MD . 12003 4 14 . 4 4 14 14 ILE HD12 H 1 0.866 0.005 . 1 . . . . 202 ILE MD . 12003 4 15 . 4 4 14 14 ILE HD13 H 1 0.866 0.005 . 1 . . . . 202 ILE MD . 12003 4 16 . 4 4 14 14 ILE CD1 C 13 13.21 0.03 . 1 . . . . 202 ILE CD1 . 12003 4 17 . 4 4 15 15 ILE HD11 H 1 0.624 0.005 . 1 . . . . 203 ILE MD . 12003 4 18 . 4 4 15 15 ILE HD12 H 1 0.624 0.005 . 1 . . . . 203 ILE MD . 12003 4 19 . 4 4 15 15 ILE HD13 H 1 0.624 0.005 . 1 . . . . 203 ILE MD . 12003 4 20 . 4 4 15 15 ILE CD1 C 13 9.28 0.03 . 1 . . . . 203 ILE CD1 . 12003 4 21 . 4 4 17 17 LEU HD11 H 1 0.801 0.005 . 1 . . . . 205 LEU MD1 . 12003 4 22 . 4 4 17 17 LEU HD12 H 1 0.801 0.005 . 1 . . . . 205 LEU MD1 . 12003 4 23 . 4 4 17 17 LEU HD13 H 1 0.801 0.005 . 1 . . . . 205 LEU MD1 . 12003 4 24 . 4 4 17 17 LEU HD21 H 1 0.799 0.005 . 1 . . . . 205 LEU MD2 . 12003 4 25 . 4 4 17 17 LEU HD22 H 1 0.799 0.005 . 1 . . . . 205 LEU MD2 . 12003 4 26 . 4 4 17 17 LEU HD23 H 1 0.799 0.005 . 1 . . . . 205 LEU MD2 . 12003 4 27 . 4 4 17 17 LEU CD1 C 13 23.26 0.03 . 1 . . . . 205 LEU CD1 . 12003 4 28 . 4 4 17 17 LEU CD2 C 13 26.61 0.03 . 1 . . . . 205 LEU CD2 . 12003 4 29 . 4 4 21 21 ILE HD11 H 1 0.730 0.005 . 1 . . . . 209 ILE MD . 12003 4 30 . 4 4 21 21 ILE HD12 H 1 0.730 0.005 . 1 . . . . 209 ILE MD . 12003 4 31 . 4 4 21 21 ILE HD13 H 1 0.730 0.005 . 1 . . . . 209 ILE MD . 12003 4 32 . 4 4 21 21 ILE CD1 C 13 13.86 0.03 . 1 . . . . 209 ILE CD1 . 12003 4 33 . 4 4 24 24 LEU HD11 H 1 1.143 0.005 . 1 . . . . 212 LEU MD1 . 12003 4 34 . 4 4 24 24 LEU HD12 H 1 1.143 0.005 . 1 . . . . 212 LEU MD1 . 12003 4 35 . 4 4 24 24 LEU HD13 H 1 1.143 0.005 . 1 . . . . 212 LEU MD1 . 12003 4 36 . 4 4 24 24 LEU HD21 H 1 1.064 0.005 . 1 . . . . 212 LEU MD2 . 12003 4 37 . 4 4 24 24 LEU HD22 H 1 1.064 0.005 . 1 . . . . 212 LEU MD2 . 12003 4 38 . 4 4 24 24 LEU HD23 H 1 1.064 0.005 . 1 . . . . 212 LEU MD2 . 12003 4 39 . 4 4 24 24 LEU CD1 C 13 23.99 0.03 . 1 . . . . 212 LEU CD1 . 12003 4 40 . 4 4 24 24 LEU CD2 C 13 26.31 0.03 . 1 . . . . 212 LEU CD2 . 12003 4 41 . 4 4 27 27 MET HE1 H 1 2.133 0.005 . 1 . . . . 215 MET ME . 12003 4 42 . 4 4 27 27 MET HE2 H 1 2.133 0.005 . 1 . . . . 215 MET ME . 12003 4 43 . 4 4 27 27 MET HE3 H 1 2.133 0.005 . 1 . . . . 215 MET ME . 12003 4 44 . 4 4 27 27 MET CE C 13 18.21 0.03 . 1 . . . . 215 MET CE . 12003 4 45 . 4 4 29 29 MET HE1 H 1 1.928 0.005 . 1 . . . . 217 MET ME . 12003 4 46 . 4 4 29 29 MET HE2 H 1 1.928 0.005 . 1 . . . . 217 MET ME . 12003 4 47 . 4 4 29 29 MET HE3 H 1 1.928 0.005 . 1 . . . . 217 MET ME . 12003 4 48 . 4 4 29 29 MET CE C 13 16.96 0.03 . 1 . . . . 217 MET CE . 12003 4 49 . 4 4 31 31 MET HE1 H 1 1.805 0.005 . 1 . . . . 219 MET ME . 12003 4 50 . 4 4 31 31 MET HE2 H 1 1.805 0.005 . 1 . . . . 219 MET ME . 12003 4 51 . 4 4 31 31 MET HE3 H 1 1.805 0.005 . 1 . . . . 219 MET ME . 12003 4 52 . 4 4 31 31 MET CE C 13 17.31 0.03 . 1 . . . . 219 MET CE . 12003 4 53 . 4 4 33 33 MET HE1 H 1 2.117 0.005 . 1 . . . . 221 MET ME . 12003 4 54 . 4 4 33 33 MET HE2 H 1 2.117 0.005 . 1 . . . . 221 MET ME . 12003 4 55 . 4 4 33 33 MET HE3 H 1 2.117 0.005 . 1 . . . . 221 MET ME . 12003 4 56 . 4 4 33 33 MET CE C 13 16.93 0.03 . 1 . . . . 221 MET CE . 12003 4 57 . 4 4 34 34 LEU HD11 H 1 0.807 0.005 . 1 . . . . 222 LEU MD1 . 12003 4 58 . 4 4 34 34 LEU HD12 H 1 0.807 0.005 . 1 . . . . 222 LEU MD1 . 12003 4 59 . 4 4 34 34 LEU HD13 H 1 0.807 0.005 . 1 . . . . 222 LEU MD1 . 12003 4 60 . 4 4 34 34 LEU HD21 H 1 0.859 0.005 . 1 . . . . 222 LEU MD2 . 12003 4 61 . 4 4 34 34 LEU HD22 H 1 0.859 0.005 . 1 . . . . 222 LEU MD2 . 12003 4 62 . 4 4 34 34 LEU HD23 H 1 0.859 0.005 . 1 . . . . 222 LEU MD2 . 12003 4 63 . 4 4 34 34 LEU CD1 C 13 24.95 0.03 . 1 . . . . 222 LEU CD1 . 12003 4 64 . 4 4 34 34 LEU CD2 C 13 23.41 0.03 . 1 . . . . 222 LEU CD2 . 12003 4 65 . 4 4 35 35 VAL HG11 H 1 1.048 0.005 . 1 . . . . 223 VAL MG1 . 12003 4 66 . 4 4 35 35 VAL HG12 H 1 1.048 0.005 . 1 . . . . 223 VAL MG1 . 12003 4 67 . 4 4 35 35 VAL HG13 H 1 1.048 0.005 . 1 . . . . 223 VAL MG1 . 12003 4 68 . 4 4 35 35 VAL HG21 H 1 0.993 0.005 . 1 . . . . 223 VAL MG2 . 12003 4 69 . 4 4 35 35 VAL HG22 H 1 0.993 0.005 . 1 . . . . 223 VAL MG2 . 12003 4 70 . 4 4 35 35 VAL HG23 H 1 0.993 0.005 . 1 . . . . 223 VAL MG2 . 12003 4 71 . 4 4 35 35 VAL CG1 C 13 21.88 0.03 . 1 . . . . 223 VAL CG1 . 12003 4 72 . 4 4 35 35 VAL CG2 C 13 24.40 0.03 . 1 . . . . 223 VAL CG2 . 12003 4 73 . 4 4 41 41 MET HE1 H 1 2.201 0.005 . 1 . . . . 229 MET ME . 12003 4 74 . 4 4 41 41 MET HE2 H 1 2.201 0.005 . 1 . . . . 229 MET ME . 12003 4 75 . 4 4 41 41 MET HE3 H 1 2.201 0.005 . 1 . . . . 229 MET ME . 12003 4 76 . 4 4 41 41 MET CE C 13 17.46 0.03 . 1 . . . . 229 MET CE . 12003 4 77 . 4 4 42 42 ILE HD11 H 1 0.797 0.005 . 1 . . . . 230 ILE MD . 12003 4 78 . 4 4 42 42 ILE HD12 H 1 0.797 0.005 . 1 . . . . 230 ILE MD . 12003 4 79 . 4 4 42 42 ILE HD13 H 1 0.797 0.005 . 1 . . . . 230 ILE MD . 12003 4 80 . 4 4 42 42 ILE CD1 C 13 13.50 0.03 . 1 . . . . 230 ILE CD1 . 12003 4 81 . 4 4 45 45 ILE HD11 H 1 0.826 0.005 . 1 . . . . 233 ILE MD . 12003 4 82 . 4 4 45 45 ILE HD12 H 1 0.826 0.005 . 1 . . . . 233 ILE MD . 12003 4 83 . 4 4 45 45 ILE HD13 H 1 0.826 0.005 . 1 . . . . 233 ILE MD . 12003 4 84 . 4 4 45 45 ILE CD1 C 13 14.62 0.03 . 1 . . . . 233 ILE CD1 . 12003 4 85 . 4 4 49 49 VAL HG11 H 1 1.087 0.005 . 1 . . . . 237 VAL MG1 . 12003 4 86 . 4 4 49 49 VAL HG12 H 1 1.087 0.005 . 1 . . . . 237 VAL MG1 . 12003 4 87 . 4 4 49 49 VAL HG13 H 1 1.087 0.005 . 1 . . . . 237 VAL MG1 . 12003 4 88 . 4 4 49 49 VAL HG21 H 1 1.123 0.005 . 1 . . . . 237 VAL MG2 . 12003 4 89 . 4 4 49 49 VAL HG22 H 1 1.123 0.005 . 1 . . . . 237 VAL MG2 . 12003 4 90 . 4 4 49 49 VAL HG23 H 1 1.123 0.005 . 1 . . . . 237 VAL MG2 . 12003 4 91 . 4 4 49 49 VAL CG1 C 13 21.28 0.03 . 1 . . . . 237 VAL CG1 . 12003 4 92 . 4 4 49 49 VAL CG2 C 13 25.08 0.03 . 1 . . . . 237 VAL CG2 . 12003 4 93 . 4 4 53 53 VAL HG11 H 1 1.116 0.005 . 1 . . . . 241 VAL MG1 . 12003 4 94 . 4 4 53 53 VAL HG12 H 1 1.116 0.005 . 1 . . . . 241 VAL MG1 . 12003 4 95 . 4 4 53 53 VAL HG13 H 1 1.116 0.005 . 1 . . . . 241 VAL MG1 . 12003 4 96 . 4 4 53 53 VAL HG21 H 1 1.116 0.005 . 1 . . . . 241 VAL MG2 . 12003 4 97 . 4 4 53 53 VAL HG22 H 1 1.116 0.005 . 1 . . . . 241 VAL MG2 . 12003 4 98 . 4 4 53 53 VAL HG23 H 1 1.116 0.005 . 1 . . . . 241 VAL MG2 . 12003 4 99 . 4 4 53 53 VAL CG1 C 13 23.35 0.03 . 1 . . . . 241 VAL CG1 . 12003 4 100 . 4 4 53 53 VAL CG2 C 13 23.00 0.03 . 1 . . . . 241 VAL CG2 . 12003 4 101 . 4 4 56 56 VAL HG11 H 1 0.687 0.005 . 1 . . . . 244 VAL MG1 . 12003 4 102 . 4 4 56 56 VAL HG12 H 1 0.687 0.005 . 1 . . . . 244 VAL MG1 . 12003 4 103 . 4 4 56 56 VAL HG13 H 1 0.687 0.005 . 1 . . . . 244 VAL MG1 . 12003 4 104 . 4 4 56 56 VAL HG21 H 1 1.246 0.005 . 1 . . . . 244 VAL MG2 . 12003 4 105 . 4 4 56 56 VAL HG22 H 1 1.246 0.005 . 1 . . . . 244 VAL MG2 . 12003 4 106 . 4 4 56 56 VAL HG23 H 1 1.246 0.005 . 1 . . . . 244 VAL MG2 . 12003 4 107 . 4 4 56 56 VAL CG1 C 13 20.71 0.03 . 1 . . . . 244 VAL CG1 . 12003 4 108 . 4 4 56 56 VAL CG2 C 13 24.13 0.03 . 1 . . . . 244 VAL CG2 . 12003 4 109 . 4 4 60 60 VAL HG11 H 1 0.950 0.005 . 1 . . . . 248 VAL MG1 . 12003 4 110 . 4 4 60 60 VAL HG12 H 1 0.950 0.005 . 1 . . . . 248 VAL MG1 . 12003 4 111 . 4 4 60 60 VAL HG13 H 1 0.950 0.005 . 1 . . . . 248 VAL MG1 . 12003 4 112 . 4 4 60 60 VAL HG21 H 1 1.129 0.005 . 1 . . . . 248 VAL MG2 . 12003 4 113 . 4 4 60 60 VAL HG22 H 1 1.129 0.005 . 1 . . . . 248 VAL MG2 . 12003 4 114 . 4 4 60 60 VAL HG23 H 1 1.129 0.005 . 1 . . . . 248 VAL MG2 . 12003 4 115 . 4 4 60 60 VAL CG1 C 13 21.52 0.03 . 1 . . . . 248 VAL CG1 . 12003 4 116 . 4 4 60 60 VAL CG2 C 13 23.65 0.03 . 1 . . . . 248 VAL CG2 . 12003 4 stop_ save_