data_16483 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16483 _Entry.Title ; Fusion construct of CR17 from LRP-1 and ApoE residues 130-149 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-09-08 _Entry.Accession_date 2009-09-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Miklos Guttman . . . 16483 2 Elizabeth Komives . A. . 16483 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 16483 heteronucl_NOEs 2 16483 heteronucl_T1_relaxation 1 16483 heteronucl_T2_relaxation 1 16483 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 350 16483 '15N chemical shifts' 89 16483 '1H chemical shifts' 651 16483 'heteronuclear NOE values' 60 16483 'T1 relaxation values' 46 16483 'T2 relaxation values' 44 16483 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 3 . . 2010-05-28 2009-09-08 update BMRB 'edit entity/assembly name' 16483 2 . . 2010-02-23 2009-09-08 update BMRB 'completed entry citation' 16483 1 . . 2010-02-02 2009-09-08 original author 'original release' 16483 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KNY 'BMRB Entry Tracking System' 16483 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16483 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20030366 _Citation.Full_citation . _Citation.Title 'Decoding of lipoprotein-receptor interactions: properties of ligand binding modules governing interactions with apolipoprotein E.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 49 _Citation.Journal_issue 6 _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 1207 _Citation.Page_last 1216 _Citation.Year 2010 _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 Miklos Guttman . . . 16483 1 2 'J. Helena' Prieto . . . 16483 1 3 Johnny Croy . E. . 16483 1 4 Elizabeth Komives . A. . 16483 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ApoE 16483 1 'complement repeat' 16483 1 'ligand binding module' 16483 1 'lipoprotein receptor' 16483 1 LRP 16483 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16483 _Assembly.ID 1 _Assembly.Name 'CR17 from LRP-1 and ApoE' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CR17 1 $entity_1 A . yes native no no . . . 16483 1 2 ApoE 2 $entity_2 B . yes native no no . . . 16483 1 3 'CALCIUM ION' 3 $CA C . yes native no no . . . 16483 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 . 1 CYS 9 9 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . 16483 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . 16483 1 3 disulfide single . 1 . 1 CYS 29 29 SG . 1 . 1 CYS 47 47 SG . . . . . . . . . . 16483 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 16483 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CR17 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSKLEGKTCGPSSFSCPGTH VCVPERWLCDGDKDCADGAD ESIAAGCLYNSTGSGSGSGS TEELRVRLASHLRKLRKRLL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 3-50 correspond to mature human LRP-1 (2751-2798), followed by an 8 residue linker (GSGSGSGS) and human mature ApoE residues 130-149' _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 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8399.479 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16482 . CR17 . . . . . 60.00 50 100.00 100.00 3.78e-26 . . . . 16483 1 2 no PDB 2KNX . "Solution Structure Of Complement Repeat Cr17 From Lrp-1" . . . . . 60.00 50 100.00 100.00 3.78e-26 . . . . 16483 1 3 no PDB 2KNY . "Fusion Construct Of Cr17 From Lrp-1 And Apoe Residues 130-14" . . . . . 100.00 80 100.00 100.00 1.56e-48 . . . . 16483 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 -1 GLY . 16483 1 2 0 SER . 16483 1 3 1 LYS . 16483 1 4 2 LEU . 16483 1 5 3 GLU . 16483 1 6 4 GLY . 16483 1 7 5 LYS . 16483 1 8 6 THR . 16483 1 9 7 CYS . 16483 1 10 8 GLY . 16483 1 11 9 PRO . 16483 1 12 10 SER . 16483 1 13 11 SER . 16483 1 14 12 PHE . 16483 1 15 13 SER . 16483 1 16 14 CYS . 16483 1 17 15 PRO . 16483 1 18 16 GLY . 16483 1 19 17 THR . 16483 1 20 18 HIS . 16483 1 21 19 VAL . 16483 1 22 20 CYS . 16483 1 23 21 VAL . 16483 1 24 22 PRO . 16483 1 25 23 GLU . 16483 1 26 24 ARG . 16483 1 27 25 TRP . 16483 1 28 26 LEU . 16483 1 29 27 CYS . 16483 1 30 28 ASP . 16483 1 31 29 GLY . 16483 1 32 30 ASP . 16483 1 33 31 LYS . 16483 1 34 32 ASP . 16483 1 35 33 CYS . 16483 1 36 34 ALA . 16483 1 37 35 ASP . 16483 1 38 36 GLY . 16483 1 39 37 ALA . 16483 1 40 38 ASP . 16483 1 41 39 GLU . 16483 1 42 40 SER . 16483 1 43 41 ILE . 16483 1 44 42 ALA . 16483 1 45 43 ALA . 16483 1 46 44 GLY . 16483 1 47 45 CYS . 16483 1 48 46 LEU . 16483 1 49 47 TYR . 16483 1 50 48 ASN . 16483 1 51 49 SER . 16483 1 52 50 THR . 16483 1 53 51 GLY . 16483 1 54 52 SER . 16483 1 55 53 GLY . 16483 1 56 54 SER . 16483 1 57 55 GLY . 16483 1 58 56 SER . 16483 1 59 57 GLY . 16483 1 60 58 SER . 16483 1 61 59 THR . 16483 1 62 60 GLU . 16483 1 63 61 GLU . 16483 1 64 62 LEU . 16483 1 65 63 ARG . 16483 1 66 64 VAL . 16483 1 67 65 ARG . 16483 1 68 66 LEU . 16483 1 69 67 ALA . 16483 1 70 68 SER . 16483 1 71 69 HIS . 16483 1 72 70 LEU . 16483 1 73 71 ARG . 16483 1 74 72 LYS . 16483 1 75 73 LEU . 16483 1 76 74 ARG . 16483 1 77 75 LYS . 16483 1 78 76 ARG . 16483 1 79 77 LEU . 16483 1 80 78 LEU . 16483 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 16483 1 . SER 2 2 16483 1 . LYS 3 3 16483 1 . LEU 4 4 16483 1 . GLU 5 5 16483 1 . GLY 6 6 16483 1 . LYS 7 7 16483 1 . THR 8 8 16483 1 . CYS 9 9 16483 1 . GLY 10 10 16483 1 . PRO 11 11 16483 1 . SER 12 12 16483 1 . SER 13 13 16483 1 . PHE 14 14 16483 1 . SER 15 15 16483 1 . CYS 16 16 16483 1 . PRO 17 17 16483 1 . GLY 18 18 16483 1 . THR 19 19 16483 1 . HIS 20 20 16483 1 . VAL 21 21 16483 1 . CYS 22 22 16483 1 . VAL 23 23 16483 1 . PRO 24 24 16483 1 . GLU 25 25 16483 1 . ARG 26 26 16483 1 . TRP 27 27 16483 1 . LEU 28 28 16483 1 . CYS 29 29 16483 1 . ASP 30 30 16483 1 . GLY 31 31 16483 1 . ASP 32 32 16483 1 . LYS 33 33 16483 1 . ASP 34 34 16483 1 . CYS 35 35 16483 1 . ALA 36 36 16483 1 . ASP 37 37 16483 1 . GLY 38 38 16483 1 . ALA 39 39 16483 1 . ASP 40 40 16483 1 . GLU 41 41 16483 1 . SER 42 42 16483 1 . ILE 43 43 16483 1 . ALA 44 44 16483 1 . ALA 45 45 16483 1 . GLY 46 46 16483 1 . CYS 47 47 16483 1 . LEU 48 48 16483 1 . TYR 49 49 16483 1 . ASN 50 50 16483 1 . SER 51 51 16483 1 . THR 52 52 16483 1 . GLY 53 53 16483 1 . SER 54 54 16483 1 . GLY 55 55 16483 1 . SER 56 56 16483 1 . GLY 57 57 16483 1 . SER 58 58 16483 1 . GLY 59 59 16483 1 . SER 60 60 16483 1 . THR 61 61 16483 1 . GLU 62 62 16483 1 . GLU 63 63 16483 1 . LEU 64 64 16483 1 . ARG 65 65 16483 1 . VAL 66 66 16483 1 . ARG 67 67 16483 1 . LEU 68 68 16483 1 . ALA 69 69 16483 1 . SER 70 70 16483 1 . HIS 71 71 16483 1 . LEU 72 72 16483 1 . ARG 73 73 16483 1 . LYS 74 74 16483 1 . LEU 75 75 16483 1 . ARG 76 76 16483 1 . LYS 77 77 16483 1 . ARG 78 78 16483 1 . LEU 79 79 16483 1 . LEU 80 80 16483 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 16483 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name apoE _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSYTEELRVRLASHLRKLRK RLL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'N terminal GSY overhang from expression vector followed by human mature apoE residues 130-149' _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 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8399.479 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2KNY . "Fusion Construct Of Cr17 From Lrp-1 And Apoe Residues 130-14" . . . . . 82.61 80 100.00 100.00 3.70e-02 . . . . 16483 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 1 127 GLY . 16483 2 2 128 SER . 16483 2 3 129 TYR . 16483 2 4 130 THR . 16483 2 5 131 GLU . 16483 2 6 132 GLU . 16483 2 7 133 LEU . 16483 2 8 134 ARG . 16483 2 9 135 VAL . 16483 2 10 136 ARG . 16483 2 11 137 LEU . 16483 2 12 138 ALA . 16483 2 13 139 SER . 16483 2 14 140 HIS . 16483 2 15 141 LEU . 16483 2 16 142 ARG . 16483 2 17 143 LYS . 16483 2 18 144 LEU . 16483 2 19 145 ARG . 16483 2 20 146 LYS . 16483 2 21 147 ARG . 16483 2 22 148 LEU . 16483 2 23 149 LEU . 16483 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 16483 2 . SER 2 2 16483 2 . TYR 3 3 16483 2 . THR 4 4 16483 2 . GLU 5 5 16483 2 . GLU 6 6 16483 2 . LEU 7 7 16483 2 . ARG 8 8 16483 2 . VAL 9 9 16483 2 . ARG 10 10 16483 2 . LEU 11 11 16483 2 . ALA 12 12 16483 2 . SER 13 13 16483 2 . HIS 14 14 16483 2 . LEU 15 15 16483 2 . ARG 16 16 16483 2 . LYS 17 17 16483 2 . LEU 18 18 16483 2 . ARG 19 19 16483 2 . LYS 20 20 16483 2 . ARG 21 21 16483 2 . LEU 22 22 16483 2 . LEU 23 23 16483 2 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 16483 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CA _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 . CA . 16483 3 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 16483 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16483 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 16483 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21-DE3 . . . . . . . . . . . . . . . pMMHB . . . . . . 16483 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21-DE3 . . . . . . . . . . . . . . . pMMHB . . . . . . 16483 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 16483 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-12-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _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 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 Tue Jun 9 13:21:54 2009 ; _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 BHPQYMZQTOCNFJ-UHFFFAOYAP InChIKey InChI 1.02b 16483 CA [Ca++] SMILES CACTVS 3.341 16483 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 16483 CA [Ca+2] SMILES ACDLabs 10.04 16483 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 16483 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16483 CA InChI=1/Ca/q+2 InChI InChI 1.02b 16483 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 16483 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16483 CA 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 CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 16483 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16483 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'buffer included 50mM of both deuterated glutamic acid and deuterated arginine' _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 HEPES '[U-99% 2H]' . . . . . . 20 . . mM . . . . 16483 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16483 1 3 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 16483 1 4 'CALCIUM ION' 'natural abundance' . . 3 $CA . . 5 . . mM . . . . 16483 1 5 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 16483 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16483 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16483 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16483 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'buffer included 50mM of both deuterated glutamic acid and deuterated arginine' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 HEPES '[U-99% 2H]' . . . . . . 20 . . mM . . . . 16483 2 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16483 2 3 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 16483 2 4 'CALCIUM ION' 'natural abundance' . . 3 $CA . . 5 . . mM . . . . 16483 2 5 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 16483 2 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16483 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16483 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'buffer included 50mM of both deuterated glutamic acid and deuterated arginine' _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 HEPES '[U-99% 2H]' . . . . . . 20 . . mM . . . . 16483 3 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16483 3 3 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 16483 3 4 'CALCIUM ION' 'natural abundance' . . 3 $CA . . 5 . . mM . . . . 16483 3 5 entity_1 '[U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 16483 3 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16483 3 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16483 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 16483 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES '[U-99% 2H]' . . . . . . 20 . . mM . . . . 16483 4 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16483 4 3 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 16483 4 4 EDTA '[U-99% 2H]' . . . . . . 2 . . mM . . . . 16483 4 5 entity_2 '[U-99% 15N]' . . 2 $entity_2 . . 0.5 . . mM . . . . 16483 4 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16483 4 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16483 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 16483 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES '[U-99% 2H]' . . . . . . 20 . . mM . . . . 16483 5 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16483 5 3 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 16483 5 4 EDTA '[U-99% 2H]' . . . . . . 2 . . mM . . . . 16483 5 5 entity_2 '[U-99% 13C; U-99% 15N]' . . 2 $entity_2 . . 0.5 . . mM . . . . 16483 5 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16483 5 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16483 5 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 16483 _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' 0.05 . M 16483 1 pH 7.45 . pH 16483 1 pressure 1 . atm 16483 1 temperature 298 . K 16483 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 16483 _Sample_condition_list.ID 2 _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' 0.15 . M 16483 2 pH 7.45 . pH 16483 2 pressure 1 . atm 16483 2 temperature 298 . K 16483 2 stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 16483 _Software.ID 1 _Software.Name AZARA _Software.Version 2.7 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Boucher . . 16483 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16483 1 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16483 _Software.ID 2 _Software.Name ARIA _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 16483 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16483 2 refinement 16483 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16483 _Software.ID 3 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16483 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16483 3 'structure solution' 16483 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16483 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16483 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16483 4 'data analysis' 16483 4 'peak picking' 16483 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 16483 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 16483 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16483 5 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16483 _Software.ID 6 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16483 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16483 6 'data analysis' 16483 6 'peak picking' 16483 6 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 16483 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16483 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 'with cryoprobe' . . 16483 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 16483 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16483 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16483 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16483 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16483 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16483 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16483 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16483 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16483 1 9 '3D HCCH-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16483 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16483 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16483 1 12 '3D CBCA(CO)NH' no . . . . . . . . . . 5 $sample_5 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16483 1 13 '3D HNCO' no . . . . . . . . . . 5 $sample_5 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16483 1 14 '3D HCCH-COSY' no . . . . . . . . . . 5 $sample_5 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16483 1 15 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16483 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 16483 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16483 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . . . . . 16483 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16483 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 16483 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16483 1 2 '2D 1H-13C HSQC' . . . 16483 1 3 '3D CBCA(CO)NH' . . . 16483 1 4 '3D C(CO)NH' . . . 16483 1 5 '3D HNCO' . . . 16483 1 6 '3D HCCH-TOCSY' . . . 16483 1 7 '3D 1H-15N NOESY' . . . 16483 1 8 '3D 1H-13C NOESY' . . . 16483 1 9 '3D HCCH-COSY' . . . 16483 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 1 1 GLY HA2 H 1 3.687 0.005 1 2 . . . . -1 G QA . 16483 1 2 . 1 1 1 1 GLY HA3 H 1 3.687 0.005 1 2 . . . . -1 G QA . 16483 1 3 . 1 1 1 1 GLY CA C 13 43.981 0.005 1 1 . . . . -1 G CA . 16483 1 4 . 1 1 2 2 SER HA H 1 4.444 0.005 1 1 . . . . 0 S HA . 16483 1 5 . 1 1 2 2 SER HB2 H 1 3.840 0.005 1 2 . . . . 0 S HB2 . 16483 1 6 . 1 1 2 2 SER HB3 H 1 3.780 0.005 1 2 . . . . 0 S HB3 . 16483 1 7 . 1 1 2 2 SER CA C 13 58.195 0.004 2 1 . . . . 0 S CA . 16483 1 8 . 1 1 2 2 SER CB C 13 64.090 0.007 3 1 . . . . 0 S CB . 16483 1 9 . 1 1 3 3 LYS H H 1 8.509 0.003 4 1 . . . . 1 K H . 16483 1 10 . 1 1 3 3 LYS HA H 1 4.267 0.005 1 1 . . . . 1 K HA . 16483 1 11 . 1 1 3 3 LYS HB2 H 1 1.728 0.005 1 2 . . . . 1 K HB2 . 16483 1 12 . 1 1 3 3 LYS HB3 H 1 1.640 0.005 1 2 . . . . 1 K HB3 . 16483 1 13 . 1 1 3 3 LYS HD2 H 1 1.503 0.005 1 2 . . . . 1 K QD . 16483 1 14 . 1 1 3 3 LYS HD3 H 1 1.503 0.005 1 2 . . . . 1 K QD . 16483 1 15 . 1 1 3 3 LYS HE2 H 1 2.778 0.005 1 2 . . . . 1 K HE2 . 16483 1 16 . 1 1 3 3 LYS HE3 H 1 2.662 0.005 1 2 . . . . 1 K HE3 . 16483 1 17 . 1 1 3 3 LYS HG2 H 1 1.321 0.005 1 2 . . . . 1 K HG2 . 16483 1 18 . 1 1 3 3 LYS HG3 H 1 1.258 0.005 1 2 . . . . 1 K HG3 . 16483 1 19 . 1 1 3 3 LYS C C 13 176.521 0.005 1 1 . . . . 1 K C . 16483 1 20 . 1 1 3 3 LYS CA C 13 56.706 0.055 5 1 . . . . 1 K CA . 16483 1 21 . 1 1 3 3 LYS CB C 13 32.780 0.028 6 1 . . . . 1 K CB . 16483 1 22 . 1 1 3 3 LYS CD C 13 29.096 0.004 2 1 . . . . 1 K CD . 16483 1 23 . 1 1 3 3 LYS CE C 13 41.744 0.045 3 1 . . . . 1 K CE . 16483 1 24 . 1 1 3 3 LYS CG C 13 24.750 0.020 3 1 . . . . 1 K CG . 16483 1 25 . 1 1 3 3 LYS N N 15 123.080 0.001 4 1 . . . . 1 K N . 16483 1 26 . 1 1 4 4 LEU H H 1 8.253 0.002 13 1 . . . . 2 L H . 16483 1 27 . 1 1 4 4 LEU HA H 1 4.281 0.005 1 1 . . . . 2 L HA . 16483 1 28 . 1 1 4 4 LEU HB2 H 1 1.542 0.005 1 2 . . . . 2 L QB . 16483 1 29 . 1 1 4 4 LEU HB3 H 1 1.542 0.005 1 2 . . . . 2 L QB . 16483 1 30 . 1 1 4 4 LEU HD11 H 1 0.791 0.005 1 2 . . . . 2 L MD1 . 16483 1 31 . 1 1 4 4 LEU HD12 H 1 0.791 0.005 1 2 . . . . 2 L MD1 . 16483 1 32 . 1 1 4 4 LEU HD13 H 1 0.791 0.005 1 2 . . . . 2 L MD1 . 16483 1 33 . 1 1 4 4 LEU HD21 H 1 0.841 0.005 1 2 . . . . 2 L MD2 . 16483 1 34 . 1 1 4 4 LEU HD22 H 1 0.841 0.005 1 2 . . . . 2 L MD2 . 16483 1 35 . 1 1 4 4 LEU HD23 H 1 0.841 0.005 1 2 . . . . 2 L MD2 . 16483 1 36 . 1 1 4 4 LEU HG H 1 1.541 0.005 1 1 . . . . 2 L HG . 16483 1 37 . 1 1 4 4 LEU C C 13 177.261 0.005 1 1 . . . . 2 L C . 16483 1 38 . 1 1 4 4 LEU CA C 13 55.267 0.026 5 1 . . . . 2 L CA . 16483 1 39 . 1 1 4 4 LEU CB C 13 42.194 0.032 4 1 . . . . 2 L CB . 16483 1 40 . 1 1 4 4 LEU CD1 C 13 23.500 0.013 2 2 . . . . 2 L CD1 . 16483 1 41 . 1 1 4 4 LEU CD2 C 13 24.922 0.003 2 2 . . . . 2 L CD2 . 16483 1 42 . 1 1 4 4 LEU CG C 13 27.025 0.005 1 1 . . . . 2 L CG . 16483 1 43 . 1 1 4 4 LEU N N 15 122.231 0.013 13 1 . . . . 2 L N . 16483 1 44 . 1 1 5 5 GLU H H 1 8.268 0.001 11 1 . . . . 3 E H . 16483 1 45 . 1 1 5 5 GLU HA H 1 4.219 0.005 1 1 . . . . 3 E HA . 16483 1 46 . 1 1 5 5 GLU HB2 H 1 1.986 0.005 1 2 . . . . 3 E HB2 . 16483 1 47 . 1 1 5 5 GLU HB3 H 1 1.893 0.005 1 2 . . . . 3 E HB3 . 16483 1 48 . 1 1 5 5 GLU HG2 H 1 2.191 0.005 1 2 . . . . 3 E QG . 16483 1 49 . 1 1 5 5 GLU HG3 H 1 2.191 0.005 1 2 . . . . 3 E QG . 16483 1 50 . 1 1 5 5 GLU C C 13 176.795 0.005 1 1 . . . . 3 E C . 16483 1 51 . 1 1 5 5 GLU CA C 13 56.670 0.020 5 1 . . . . 3 E CA . 16483 1 52 . 1 1 5 5 GLU CB C 13 30.457 0.009 6 1 . . . . 3 E CB . 16483 1 53 . 1 1 5 5 GLU CG C 13 36.297 0.004 2 1 . . . . 3 E CG . 16483 1 54 . 1 1 5 5 GLU N N 15 121.048 0.012 11 1 . . . . 3 E N . 16483 1 55 . 1 1 6 6 GLY H H 1 8.351 0.003 10 1 . . . . 4 G H . 16483 1 56 . 1 1 6 6 GLY HA2 H 1 3.858 0.005 1 2 . . . . 4 G QA . 16483 1 57 . 1 1 6 6 GLY HA3 H 1 3.858 0.005 1 2 . . . . 4 G QA . 16483 1 58 . 1 1 6 6 GLY C C 13 173.960 0.005 1 1 . . . . 4 G C . 16483 1 59 . 1 1 6 6 GLY CA C 13 45.345 0.005 5 1 . . . . 4 G CA . 16483 1 60 . 1 1 6 6 GLY N N 15 109.241 0.008 10 1 . . . . 4 G N . 16483 1 61 . 1 1 7 7 LYS H H 1 8.125 0.004 7 1 . . . . 5 K H . 16483 1 62 . 1 1 7 7 LYS HA H 1 4.328 0.005 1 1 . . . . 5 K HA . 16483 1 63 . 1 1 7 7 LYS HB2 H 1 1.771 0.005 1 2 . . . . 5 K HB2 . 16483 1 64 . 1 1 7 7 LYS HB3 H 1 1.658 0.005 1 2 . . . . 5 K HB3 . 16483 1 65 . 1 1 7 7 LYS HD2 H 1 1.599 0.005 1 2 . . . . 5 K QD . 16483 1 66 . 1 1 7 7 LYS HD3 H 1 1.599 0.005 1 2 . . . . 5 K QD . 16483 1 67 . 1 1 7 7 LYS HE2 H 1 2.900 0.005 1 2 . . . . 5 K HE2 . 16483 1 68 . 1 1 7 7 LYS HE3 H 1 2.850 0.005 1 2 . . . . 5 K HE3 . 16483 1 69 . 1 1 7 7 LYS HG2 H 1 1.330 0.005 1 2 . . . . 5 K HG2 . 16483 1 70 . 1 1 7 7 LYS HG3 H 1 1.253 0.005 1 2 . . . . 5 K HG3 . 16483 1 71 . 1 1 7 7 LYS C C 13 176.699 0.005 1 1 . . . . 5 K C . 16483 1 72 . 1 1 7 7 LYS CA C 13 56.161 0.020 5 1 . . . . 5 K CA . 16483 1 73 . 1 1 7 7 LYS CB C 13 33.028 0.015 6 1 . . . . 5 K CB . 16483 1 74 . 1 1 7 7 LYS CD C 13 29.152 0.034 2 1 . . . . 5 K CD . 16483 1 75 . 1 1 7 7 LYS CE C 13 42.115 0.008 2 1 . . . . 5 K CE . 16483 1 76 . 1 1 7 7 LYS CG C 13 24.757 0.012 3 1 . . . . 5 K CG . 16483 1 77 . 1 1 7 7 LYS N N 15 120.310 0.031 7 1 . . . . 5 K N . 16483 1 78 . 1 1 8 8 THR H H 1 8.106 0.005 12 1 . . . . 6 T H . 16483 1 79 . 1 1 8 8 THR HA H 1 4.310 0.005 1 1 . . . . 6 T HA . 16483 1 80 . 1 1 8 8 THR HB H 1 4.147 0.002 3 1 . . . . 6 T HB . 16483 1 81 . 1 1 8 8 THR HG21 H 1 1.130 0.005 1 1 . . . . 6 T MG . 16483 1 82 . 1 1 8 8 THR HG22 H 1 1.130 0.005 1 1 . . . . 6 T MG . 16483 1 83 . 1 1 8 8 THR HG23 H 1 1.130 0.005 1 1 . . . . 6 T MG . 16483 1 84 . 1 1 8 8 THR CA C 13 61.778 0.004 2 1 . . . . 6 T CA . 16483 1 85 . 1 1 8 8 THR CB C 13 70.000 0.007 4 1 . . . . 6 T CB . 16483 1 86 . 1 1 8 8 THR CG2 C 13 21.572 0.005 1 1 . . . . 6 T CG2 . 16483 1 87 . 1 1 8 8 THR N N 15 114.840 0.038 12 1 . . . . 6 T N . 16483 1 88 . 1 1 9 9 CYS HA H 1 4.630 0.005 1 1 . . . . 7 C HA . 16483 1 89 . 1 1 9 9 CYS HB2 H 1 3.089 0.005 1 2 . . . . 7 C HB2 . 16483 1 90 . 1 1 9 9 CYS HB3 H 1 2.681 0.005 1 2 . . . . 7 C HB3 . 16483 1 91 . 1 1 9 9 CYS CA C 13 54.739 0.005 1 1 . . . . 7 C CA . 16483 1 92 . 1 1 9 9 CYS CB C 13 39.876 0.002 2 1 . . . . 7 C CB . 16483 1 93 . 1 1 10 10 GLY HA2 H 1 4.045 0.005 1 2 . . . . 8 G QA . 16483 1 94 . 1 1 10 10 GLY HA3 H 1 4.045 0.005 1 2 . . . . 8 G QA . 16483 1 95 . 1 1 10 10 GLY CA C 13 44.723 0.005 1 1 . . . . 8 G CA . 16483 1 96 . 1 1 11 11 PRO HA H 1 4.351 0.005 2 1 . . . . 9 P HA . 16483 1 97 . 1 1 11 11 PRO HB2 H 1 2.281 0.005 2 2 . . . . 9 P HB2 . 16483 1 98 . 1 1 11 11 PRO HB3 H 1 1.912 0.003 2 2 . . . . 9 P HB3 . 16483 1 99 . 1 1 11 11 PRO HD2 H 1 3.569 0.005 2 2 . . . . 9 P QD . 16483 1 100 . 1 1 11 11 PRO HD3 H 1 3.569 0.005 2 2 . . . . 9 P QD . 16483 1 101 . 1 1 11 11 PRO HG2 H 1 1.982 0.005 3 2 . . . . 9 P QG . 16483 1 102 . 1 1 11 11 PRO HG3 H 1 1.982 0.005 3 2 . . . . 9 P QG . 16483 1 103 . 1 1 11 11 PRO CA C 13 64.073 0.053 4 1 . . . . 9 P CA . 16483 1 104 . 1 1 11 11 PRO CB C 13 32.088 0.007 5 1 . . . . 9 P CB . 16483 1 105 . 1 1 11 11 PRO CD C 13 49.716 0.008 2 1 . . . . 9 P CD . 16483 1 106 . 1 1 11 11 PRO CG C 13 27.297 0.007 3 1 . . . . 9 P CG . 16483 1 107 . 1 1 12 12 SER H H 1 8.608 0.014 4 1 . . . . 10 S H . 16483 1 108 . 1 1 12 12 SER HA H 1 4.371 0.005 1 1 . . . . 10 S HA . 16483 1 109 . 1 1 12 12 SER HB2 H 1 3.935 0.005 1 2 . . . . 10 S QB . 16483 1 110 . 1 1 12 12 SER HB3 H 1 3.935 0.005 1 2 . . . . 10 S QB . 16483 1 111 . 1 1 12 12 SER C C 13 173.892 0.005 1 1 . . . . 10 S C . 16483 1 112 . 1 1 12 12 SER CA C 13 58.226 0.033 3 1 . . . . 10 S CA . 16483 1 113 . 1 1 12 12 SER CB C 13 62.640 0.032 4 1 . . . . 10 S CB . 16483 1 114 . 1 1 12 12 SER N N 15 113.202 0.030 4 1 . . . . 10 S N . 16483 1 115 . 1 1 13 13 SER H H 1 7.661 0.002 9 1 . . . . 11 S H . 16483 1 116 . 1 1 13 13 SER HA H 1 4.842 0.005 1 1 . . . . 11 S HA . 16483 1 117 . 1 1 13 13 SER HB2 H 1 3.491 0.001 3 2 . . . . 11 S QB . 16483 1 118 . 1 1 13 13 SER HB3 H 1 3.491 0.001 3 2 . . . . 11 S QB . 16483 1 119 . 1 1 13 13 SER C C 13 171.591 0.005 1 1 . . . . 11 S C . 16483 1 120 . 1 1 13 13 SER CA C 13 57.786 0.019 4 1 . . . . 11 S CA . 16483 1 121 . 1 1 13 13 SER CB C 13 65.917 0.008 7 1 . . . . 11 S CB . 16483 1 122 . 1 1 13 13 SER N N 15 114.870 0.004 9 1 . . . . 11 S N . 16483 1 123 . 1 1 14 14 PHE H H 1 9.404 0.006 10 1 . . . . 12 F H . 16483 1 124 . 1 1 14 14 PHE HB2 H 1 2.900 0.005 1 2 . . . . 12 F HB2 . 16483 1 125 . 1 1 14 14 PHE HB3 H 1 2.829 0.005 1 2 . . . . 12 F HB3 . 16483 1 126 . 1 1 14 14 PHE HD1 H 1 7.044 0.011 3 3 . . . . 12 F QD . 16483 1 127 . 1 1 14 14 PHE HD2 H 1 7.044 0.011 3 3 . . . . 12 F QD . 16483 1 128 . 1 1 14 14 PHE HE1 H 1 7.196 0.005 2 3 . . . . 12 F QE . 16483 1 129 . 1 1 14 14 PHE HE2 H 1 7.196 0.005 2 3 . . . . 12 F QE . 16483 1 130 . 1 1 14 14 PHE HZ H 1 6.928 0.001 2 1 . . . . 12 F HZ . 16483 1 131 . 1 1 14 14 PHE C C 13 173.768 0.005 1 1 . . . . 12 F C . 16483 1 132 . 1 1 14 14 PHE CA C 13 56.514 0.010 3 1 . . . . 12 F CA . 16483 1 133 . 1 1 14 14 PHE CB C 13 43.249 0.040 6 1 . . . . 12 F CB . 16483 1 134 . 1 1 14 14 PHE CD1 C 13 132.363 0.025 2 3 . . . . 12 F CD1 . 16483 1 135 . 1 1 14 14 PHE CE1 C 13 130.830 0.010 2 3 . . . . 12 F CE1 . 16483 1 136 . 1 1 14 14 PHE CZ C 13 129.262 0.020 2 1 . . . . 12 F CZ . 16483 1 137 . 1 1 14 14 PHE N N 15 124.561 0.032 9 1 . . . . 12 F N . 16483 1 138 . 1 1 15 15 SER H H 1 7.907 0.002 13 1 . . . . 13 S H . 16483 1 139 . 1 1 15 15 SER HB2 H 1 3.471 0.005 1 2 . . . . 13 S HB2 . 16483 1 140 . 1 1 15 15 SER HB3 H 1 3.423 0.005 1 2 . . . . 13 S HB3 . 16483 1 141 . 1 1 15 15 SER C C 13 173.714 0.005 1 1 . . . . 13 S C . 16483 1 142 . 1 1 15 15 SER CA C 13 56.534 0.027 3 1 . . . . 13 S CA . 16483 1 143 . 1 1 15 15 SER CB C 13 63.511 0.018 6 1 . . . . 13 S CB . 16483 1 144 . 1 1 15 15 SER N N 15 121.256 0.016 13 1 . . . . 13 S N . 16483 1 145 . 1 1 16 16 CYS H H 1 8.314 0.006 15 1 . . . . 14 C H . 16483 1 146 . 1 1 16 16 CYS HA H 1 4.671 0.005 1 1 . . . . 14 C HA . 16483 1 147 . 1 1 16 16 CYS HB2 H 1 3.584 0.002 2 2 . . . . 14 C HB2 . 16483 1 148 . 1 1 16 16 CYS HB3 H 1 2.841 0.003 2 2 . . . . 14 C HB3 . 16483 1 149 . 1 1 16 16 CYS CA C 13 52.779 0.023 2 1 . . . . 14 C CA . 16483 1 150 . 1 1 16 16 CYS CB C 13 36.105 0.015 5 1 . . . . 14 C CB . 16483 1 151 . 1 1 16 16 CYS N N 15 126.048 0.033 13 1 . . . . 14 C N . 16483 1 152 . 1 1 17 17 PRO HA H 1 4.155 0.008 2 1 . . . . 15 P HA . 16483 1 153 . 1 1 17 17 PRO HB2 H 1 2.214 0.004 2 2 . . . . 15 P HB2 . 16483 1 154 . 1 1 17 17 PRO HB3 H 1 1.919 0.008 2 2 . . . . 15 P HB3 . 16483 1 155 . 1 1 17 17 PRO HD2 H 1 4.156 0.005 1 2 . . . . 15 P HD2 . 16483 1 156 . 1 1 17 17 PRO HD3 H 1 3.810 0.001 2 2 . . . . 15 P HD3 . 16483 1 157 . 1 1 17 17 PRO HG2 H 1 2.142 0.001 3 2 . . . . 15 P HG2 . 16483 1 158 . 1 1 17 17 PRO HG3 H 1 1.893 0.007 3 2 . . . . 15 P HG3 . 16483 1 159 . 1 1 17 17 PRO CA C 13 64.025 0.005 1 1 . . . . 15 P CA . 16483 1 160 . 1 1 17 17 PRO CB C 13 32.106 0.005 4 1 . . . . 15 P CB . 16483 1 161 . 1 1 17 17 PRO CD C 13 51.331 0.020 4 1 . . . . 15 P CD . 16483 1 162 . 1 1 17 17 PRO CG C 13 27.522 0.013 6 1 . . . . 15 P CG . 16483 1 163 . 1 1 18 18 GLY HA2 H 1 4.098 0.005 1 2 . . . . 16 G HA2 . 16483 1 164 . 1 1 18 18 GLY HA3 H 1 3.622 0.005 1 2 . . . . 16 G HA3 . 16483 1 165 . 1 1 18 18 GLY C C 13 174.056 0.005 1 1 . . . . 16 G C . 16483 1 166 . 1 1 18 18 GLY CA C 13 45.719 0.021 5 1 . . . . 16 G CA . 16483 1 167 . 1 1 19 19 THR H H 1 7.669 0.001 7 1 . . . . 17 T H . 16483 1 168 . 1 1 19 19 THR HB H 1 4.281 0.002 3 1 . . . . 17 T HB . 16483 1 169 . 1 1 19 19 THR HG21 H 1 1.093 0.005 1 1 . . . . 17 T MG . 16483 1 170 . 1 1 19 19 THR HG22 H 1 1.093 0.005 1 1 . . . . 17 T MG . 16483 1 171 . 1 1 19 19 THR HG23 H 1 1.093 0.005 1 1 . . . . 17 T MG . 16483 1 172 . 1 1 19 19 THR CA C 13 60.465 0.005 1 1 . . . . 17 T CA . 16483 1 173 . 1 1 19 19 THR CB C 13 72.332 0.020 4 1 . . . . 17 T CB . 16483 1 174 . 1 1 19 19 THR CG2 C 13 21.220 0.005 1 1 . . . . 17 T CG2 . 16483 1 175 . 1 1 19 19 THR N N 15 108.937 0.007 7 1 . . . . 17 T N . 16483 1 176 . 1 1 20 20 HIS HB2 H 1 3.251 0.002 3 2 . . . . 18 H HB2 . 16483 1 177 . 1 1 20 20 HIS HB3 H 1 3.044 0.002 3 2 . . . . 18 H HB3 . 16483 1 178 . 1 1 20 20 HIS HD2 H 1 6.877 0.001 2 1 . . . . 18 H HD2 . 16483 1 179 . 1 1 20 20 HIS HE1 H 1 7.744 0.005 2 1 . . . . 18 H HE1 . 16483 1 180 . 1 1 20 20 HIS C C 13 174.741 0.005 1 1 . . . . 18 H C . 16483 1 181 . 1 1 20 20 HIS CA C 13 55.946 0.005 1 1 . . . . 18 H CA . 16483 1 182 . 1 1 20 20 HIS CB C 13 29.389 0.069 7 1 . . . . 18 H CB . 16483 1 183 . 1 1 20 20 HIS CD2 C 13 119.776 0.012 2 1 . . . . 18 H CD2 . 16483 1 184 . 1 1 20 20 HIS CE1 C 13 138.302 0.007 2 1 . . . . 18 H CE1 . 16483 1 185 . 1 1 21 21 VAL H H 1 7.848 0.004 5 1 . . . . 19 V H . 16483 1 186 . 1 1 21 21 VAL HA H 1 3.994 0.005 1 1 . . . . 19 V HA . 16483 1 187 . 1 1 21 21 VAL HB H 1 1.887 0.005 2 1 . . . . 19 V HB . 16483 1 188 . 1 1 21 21 VAL HG11 H 1 0.928 0.005 1 2 . . . . 19 V MG1 . 16483 1 189 . 1 1 21 21 VAL HG12 H 1 0.928 0.005 1 2 . . . . 19 V MG1 . 16483 1 190 . 1 1 21 21 VAL HG13 H 1 0.928 0.005 1 2 . . . . 19 V MG1 . 16483 1 191 . 1 1 21 21 VAL HG21 H 1 0.932 0.005 1 2 . . . . 19 V MG2 . 16483 1 192 . 1 1 21 21 VAL HG22 H 1 0.932 0.005 1 2 . . . . 19 V MG2 . 16483 1 193 . 1 1 21 21 VAL HG23 H 1 0.932 0.005 1 2 . . . . 19 V MG2 . 16483 1 194 . 1 1 21 21 VAL C C 13 175.672 0.005 1 1 . . . . 19 V C . 16483 1 195 . 1 1 21 21 VAL CA C 13 63.098 0.049 2 1 . . . . 19 V CA . 16483 1 196 . 1 1 21 21 VAL CB C 13 33.492 0.076 3 1 . . . . 19 V CB . 16483 1 197 . 1 1 21 21 VAL CG1 C 13 21.599 0.005 1 2 . . . . 19 V CG1 . 16483 1 198 . 1 1 21 21 VAL CG2 C 13 21.632 0.005 1 2 . . . . 19 V CG2 . 16483 1 199 . 1 1 21 21 VAL N N 15 120.054 0.009 5 1 . . . . 19 V N . 16483 1 200 . 1 1 22 22 CYS H H 1 8.592 0.006 14 1 . . . . 20 C H . 16483 1 201 . 1 1 22 22 CYS HA H 1 5.376 0.004 4 1 . . . . 20 C HA . 16483 1 202 . 1 1 22 22 CYS HB2 H 1 2.900 0.005 1 2 . . . . 20 C HB2 . 16483 1 203 . 1 1 22 22 CYS HB3 H 1 2.759 0.005 1 2 . . . . 20 C HB3 . 16483 1 204 . 1 1 22 22 CYS C C 13 174.262 0.005 1 1 . . . . 20 C C . 16483 1 205 . 1 1 22 22 CYS CA C 13 53.793 0.061 6 1 . . . . 20 C CA . 16483 1 206 . 1 1 22 22 CYS CB C 13 43.057 0.116 5 1 . . . . 20 C CB . 16483 1 207 . 1 1 22 22 CYS N N 15 125.646 0.023 13 1 . . . . 20 C N . 16483 1 208 . 1 1 23 23 VAL H H 1 9.396 0.006 9 1 . . . . 21 V H . 16483 1 209 . 1 1 23 23 VAL HB H 1 2.188 0.001 2 1 . . . . 21 V HB . 16483 1 210 . 1 1 23 23 VAL HG11 H 1 1.030 0.010 3 2 . . . . 21 V MG1 . 16483 1 211 . 1 1 23 23 VAL HG12 H 1 1.030 0.010 3 2 . . . . 21 V MG1 . 16483 1 212 . 1 1 23 23 VAL HG13 H 1 1.030 0.010 3 2 . . . . 21 V MG1 . 16483 1 213 . 1 1 23 23 VAL HG21 H 1 1.084 0.005 1 2 . . . . 21 V MG2 . 16483 1 214 . 1 1 23 23 VAL HG22 H 1 1.084 0.005 1 2 . . . . 21 V MG2 . 16483 1 215 . 1 1 23 23 VAL HG23 H 1 1.084 0.005 1 2 . . . . 21 V MG2 . 16483 1 216 . 1 1 23 23 VAL CA C 13 57.933 0.005 1 1 . . . . 21 V CA . 16483 1 217 . 1 1 23 23 VAL CB C 13 34.081 0.018 3 1 . . . . 21 V CB . 16483 1 218 . 1 1 23 23 VAL CG1 C 13 20.558 0.005 1 2 . . . . 21 V CG1 . 16483 1 219 . 1 1 23 23 VAL CG2 C 13 22.400 0.005 1 2 . . . . 21 V CG2 . 16483 1 220 . 1 1 23 23 VAL N N 15 119.984 0.069 8 1 . . . . 21 V N . 16483 1 221 . 1 1 24 24 PRO HA H 1 4.258 0.001 2 1 . . . . 22 P HA . 16483 1 222 . 1 1 24 24 PRO HB2 H 1 1.988 0.003 2 2 . . . . 22 P HB2 . 16483 1 223 . 1 1 24 24 PRO HB3 H 1 1.161 0.005 3 2 . . . . 22 P HB3 . 16483 1 224 . 1 1 24 24 PRO HD2 H 1 3.045 0.003 2 2 . . . . 22 P HD2 . 16483 1 225 . 1 1 24 24 PRO HD3 H 1 2.457 0.004 2 2 . . . . 22 P HD3 . 16483 1 226 . 1 1 24 24 PRO HG2 H 1 1.091 0.002 2 2 . . . . 22 P HG2 . 16483 1 227 . 1 1 24 24 PRO HG3 H 1 0.579 0.005 2 2 . . . . 22 P HG3 . 16483 1 228 . 1 1 24 24 PRO C C 13 177.097 0.005 1 1 . . . . 22 P C . 16483 1 229 . 1 1 24 24 PRO CA C 13 62.577 0.037 5 1 . . . . 22 P CA . 16483 1 230 . 1 1 24 24 PRO CB C 13 32.233 0.040 8 1 . . . . 22 P CB . 16483 1 231 . 1 1 24 24 PRO CD C 13 50.115 0.006 4 1 . . . . 22 P CD . 16483 1 232 . 1 1 24 24 PRO CG C 13 26.619 0.031 4 1 . . . . 22 P CG . 16483 1 233 . 1 1 25 25 GLU H H 1 8.189 0.002 11 1 . . . . 23 E H . 16483 1 234 . 1 1 25 25 GLU HA H 1 3.828 0.022 3 1 . . . . 23 E HA . 16483 1 235 . 1 1 25 25 GLU HB2 H 1 1.969 0.005 1 2 . . . . 23 E HB2 . 16483 1 236 . 1 1 25 25 GLU HB3 H 1 1.874 0.005 1 2 . . . . 23 E HB3 . 16483 1 237 . 1 1 25 25 GLU HG2 H 1 2.148 0.005 1 2 . . . . 23 E QG . 16483 1 238 . 1 1 25 25 GLU HG3 H 1 2.148 0.005 1 2 . . . . 23 E QG . 16483 1 239 . 1 1 25 25 GLU C C 13 178.754 0.005 1 1 . . . . 23 E C . 16483 1 240 . 1 1 25 25 GLU CA C 13 59.389 0.027 5 1 . . . . 23 E CA . 16483 1 241 . 1 1 25 25 GLU CB C 13 29.193 0.015 5 1 . . . . 23 E CB . 16483 1 242 . 1 1 25 25 GLU CG C 13 36.341 0.031 2 1 . . . . 23 E CG . 16483 1 243 . 1 1 25 25 GLU N N 15 121.542 0.042 10 1 . . . . 23 E N . 16483 1 244 . 1 1 26 26 ARG H H 1 8.111 0.001 7 1 . . . . 24 R H . 16483 1 245 . 1 1 26 26 ARG HA H 1 4.238 0.011 3 1 . . . . 24 R HA . 16483 1 246 . 1 1 26 26 ARG HB2 H 1 1.849 0.005 1 2 . . . . 24 R HB2 . 16483 1 247 . 1 1 26 26 ARG HB3 H 1 1.747 0.005 1 2 . . . . 24 R HB3 . 16483 1 248 . 1 1 26 26 ARG HD2 H 1 3.137 0.001 2 2 . . . . 24 R QD . 16483 1 249 . 1 1 26 26 ARG HD3 H 1 3.137 0.001 2 2 . . . . 24 R QD . 16483 1 250 . 1 1 26 26 ARG HG2 H 1 1.486 0.001 2 2 . . . . 24 R QG . 16483 1 251 . 1 1 26 26 ARG HG3 H 1 1.486 0.001 2 2 . . . . 24 R QG . 16483 1 252 . 1 1 26 26 ARG C C 13 176.480 0.005 1 1 . . . . 24 R C . 16483 1 253 . 1 1 26 26 ARG CA C 13 57.627 0.037 4 1 . . . . 24 R CA . 16483 1 254 . 1 1 26 26 ARG CB C 13 29.522 0.028 5 1 . . . . 24 R CB . 16483 1 255 . 1 1 26 26 ARG CD C 13 43.364 0.105 2 1 . . . . 24 R CD . 16483 1 256 . 1 1 26 26 ARG CG C 13 27.170 0.054 2 1 . . . . 24 R CG . 16483 1 257 . 1 1 26 26 ARG N N 15 115.518 0.019 7 1 . . . . 24 R N . 16483 1 258 . 1 1 27 27 TRP H H 1 8.047 0.003 13 1 . . . . 25 W H . 16483 1 259 . 1 1 27 27 TRP HA H 1 5.256 0.012 5 1 . . . . 25 W HA . 16483 1 260 . 1 1 27 27 TRP HB2 H 1 3.815 0.005 3 2 . . . . 25 W HB2 . 16483 1 261 . 1 1 27 27 TRP HB3 H 1 2.950 0.003 3 2 . . . . 25 W HB3 . 16483 1 262 . 1 1 27 27 TRP HD1 H 1 6.749 0.010 3 1 . . . . 25 W HD1 . 16483 1 263 . 1 1 27 27 TRP HE1 H 1 10.021 0.003 13 1 . . . . 25 W HE1 . 16483 1 264 . 1 1 27 27 TRP HE3 H 1 7.277 0.001 2 1 . . . . 25 W HE3 . 16483 1 265 . 1 1 27 27 TRP HH2 H 1 7.185 0.027 3 1 . . . . 25 W HH2 . 16483 1 266 . 1 1 27 27 TRP HZ2 H 1 7.376 0.013 3 1 . . . . 25 W HZ2 . 16483 1 267 . 1 1 27 27 TRP HZ3 H 1 7.107 0.001 2 1 . . . . 25 W HZ3 . 16483 1 268 . 1 1 27 27 TRP C C 13 177.371 0.005 1 1 . . . . 25 W C . 16483 1 269 . 1 1 27 27 TRP CA C 13 54.269 0.081 7 1 . . . . 25 W CA . 16483 1 270 . 1 1 27 27 TRP CB C 13 28.071 0.031 10 1 . . . . 25 W CB . 16483 1 271 . 1 1 27 27 TRP CD1 C 13 123.233 0.032 2 1 . . . . 25 W CD1 . 16483 1 272 . 1 1 27 27 TRP CE3 C 13 121.181 0.024 2 1 . . . . 25 W CE3 . 16483 1 273 . 1 1 27 27 TRP CH2 C 13 124.996 0.002 2 1 . . . . 25 W CH2 . 16483 1 274 . 1 1 27 27 TRP CZ2 C 13 114.501 0.007 2 1 . . . . 25 W CZ2 . 16483 1 275 . 1 1 27 27 TRP CZ3 C 13 121.240 0.023 2 1 . . . . 25 W CZ3 . 16483 1 276 . 1 1 27 27 TRP N N 15 117.519 0.027 12 1 . . . . 25 W N . 16483 1 277 . 1 1 27 27 TRP NE1 N 15 126.218 0.017 12 1 . . . . 25 W NE1 . 16483 1 278 . 1 1 28 28 LEU H H 1 7.980 0.004 22 1 . . . . 26 L H . 16483 1 279 . 1 1 28 28 LEU HA H 1 4.493 0.012 2 1 . . . . 26 L HA . 16483 1 280 . 1 1 28 28 LEU HB2 H 1 1.841 0.012 3 2 . . . . 26 L HB2 . 16483 1 281 . 1 1 28 28 LEU HB3 H 1 1.487 0.012 3 2 . . . . 26 L HB3 . 16483 1 282 . 1 1 28 28 LEU HD11 H 1 0.297 0.005 2 2 . . . . 26 L MD1 . 16483 1 283 . 1 1 28 28 LEU HD12 H 1 0.297 0.005 2 2 . . . . 26 L MD1 . 16483 1 284 . 1 1 28 28 LEU HD13 H 1 0.297 0.005 2 2 . . . . 26 L MD1 . 16483 1 285 . 1 1 28 28 LEU HD21 H 1 0.758 0.005 1 2 . . . . 26 L MD2 . 16483 1 286 . 1 1 28 28 LEU HD22 H 1 0.758 0.005 1 2 . . . . 26 L MD2 . 16483 1 287 . 1 1 28 28 LEU HD23 H 1 0.758 0.005 1 2 . . . . 26 L MD2 . 16483 1 288 . 1 1 28 28 LEU HG H 1 1.753 0.001 2 1 . . . . 26 L HG . 16483 1 289 . 1 1 28 28 LEU C C 13 176.179 0.005 1 1 . . . . 26 L C . 16483 1 290 . 1 1 28 28 LEU CA C 13 55.284 0.037 5 1 . . . . 26 L CA . 16483 1 291 . 1 1 28 28 LEU CB C 13 40.261 0.023 8 1 . . . . 26 L CB . 16483 1 292 . 1 1 28 28 LEU CD1 C 13 22.063 0.004 3 2 . . . . 26 L CD1 . 16483 1 293 . 1 1 28 28 LEU CD2 C 13 24.636 0.005 2 2 . . . . 26 L CD2 . 16483 1 294 . 1 1 28 28 LEU CG C 13 26.745 0.034 3 1 . . . . 26 L CG . 16483 1 295 . 1 1 28 28 LEU N N 15 126.157 0.060 21 1 . . . . 26 L N . 16483 1 296 . 1 1 29 29 CYS H H 1 8.749 0.003 14 1 . . . . 27 C H . 16483 1 297 . 1 1 29 29 CYS HA H 1 4.476 0.005 1 1 . . . . 27 C HA . 16483 1 298 . 1 1 29 29 CYS HB2 H 1 3.227 0.003 2 2 . . . . 27 C HB2 . 16483 1 299 . 1 1 29 29 CYS HB3 H 1 2.998 0.001 2 2 . . . . 27 C HB3 . 16483 1 300 . 1 1 29 29 CYS C C 13 175.659 0.005 1 1 . . . . 27 C C . 16483 1 301 . 1 1 29 29 CYS CA C 13 54.542 0.038 5 1 . . . . 27 C CA . 16483 1 302 . 1 1 29 29 CYS CB C 13 34.318 0.013 7 1 . . . . 27 C CB . 16483 1 303 . 1 1 29 29 CYS N N 15 120.264 0.016 13 1 . . . . 27 C N . 16483 1 304 . 1 1 30 30 ASP H H 1 9.631 0.007 9 1 . . . . 28 D H . 16483 1 305 . 1 1 30 30 ASP HB2 H 1 2.355 0.005 1 2 . . . . 28 D HB2 . 16483 1 306 . 1 1 30 30 ASP HB3 H 1 3.085 0.005 1 2 . . . . 28 D HB3 . 16483 1 307 . 1 1 30 30 ASP CA C 13 52.503 0.012 4 1 . . . . 28 D CA . 16483 1 308 . 1 1 30 30 ASP CB C 13 41.912 0.028 6 1 . . . . 28 D CB . 16483 1 309 . 1 1 30 30 ASP N N 15 120.938 0.021 9 1 . . . . 28 D N . 16483 1 310 . 1 1 31 31 GLY H H 1 9.588 0.009 8 1 . . . . 29 G H . 16483 1 311 . 1 1 31 31 GLY HA2 H 1 4.163 0.005 1 2 . . . . 29 G HA2 . 16483 1 312 . 1 1 31 31 GLY HA3 H 1 3.406 0.005 1 2 . . . . 29 G HA3 . 16483 1 313 . 1 1 31 31 GLY C C 13 173.193 0.005 1 1 . . . . 29 G C . 16483 1 314 . 1 1 31 31 GLY CA C 13 45.427 0.026 6 1 . . . . 29 G CA . 16483 1 315 . 1 1 31 31 GLY N N 15 111.573 0.031 8 1 . . . . 29 G N . 16483 1 316 . 1 1 32 32 ASP H H 1 7.548 0.001 7 1 . . . . 30 D H . 16483 1 317 . 1 1 32 32 ASP HB2 H 1 2.340 0.005 1 2 . . . . 30 D HB2 . 16483 1 318 . 1 1 32 32 ASP HB3 H 1 2.274 0.005 1 2 . . . . 30 D HB3 . 16483 1 319 . 1 1 32 32 ASP CA C 13 52.143 0.005 1 1 . . . . 30 D CA . 16483 1 320 . 1 1 32 32 ASP CB C 13 42.308 0.022 3 1 . . . . 30 D CB . 16483 1 321 . 1 1 32 32 ASP N N 15 118.560 0.018 7 1 . . . . 30 D N . 16483 1 322 . 1 1 33 33 LYS HA H 1 4.286 0.005 1 1 . . . . 31 K HA . 16483 1 323 . 1 1 33 33 LYS HB2 H 1 1.829 0.005 1 2 . . . . 31 K HB2 . 16483 1 324 . 1 1 33 33 LYS HB3 H 1 1.751 0.008 2 2 . . . . 31 K HB3 . 16483 1 325 . 1 1 33 33 LYS HD2 H 1 1.596 0.005 1 2 . . . . 31 K QD . 16483 1 326 . 1 1 33 33 LYS HD3 H 1 1.596 0.005 1 2 . . . . 31 K QD . 16483 1 327 . 1 1 33 33 LYS HE2 H 1 2.889 0.005 1 2 . . . . 31 K QE . 16483 1 328 . 1 1 33 33 LYS HE3 H 1 2.889 0.005 1 2 . . . . 31 K QE . 16483 1 329 . 1 1 33 33 LYS HG2 H 1 1.562 0.003 2 2 . . . . 31 K HG2 . 16483 1 330 . 1 1 33 33 LYS HG3 H 1 1.103 0.002 2 2 . . . . 31 K HG3 . 16483 1 331 . 1 1 33 33 LYS C C 13 173.974 0.005 1 1 . . . . 31 K C . 16483 1 332 . 1 1 33 33 LYS CA C 13 57.237 0.010 3 1 . . . . 31 K CA . 16483 1 333 . 1 1 33 33 LYS CB C 13 30.608 0.032 5 1 . . . . 31 K CB . 16483 1 334 . 1 1 33 33 LYS CD C 13 29.660 0.035 2 1 . . . . 31 K CD . 16483 1 335 . 1 1 33 33 LYS CE C 13 41.877 0.010 2 1 . . . . 31 K CE . 16483 1 336 . 1 1 33 33 LYS CG C 13 25.628 0.017 5 1 . . . . 31 K CG . 16483 1 337 . 1 1 34 34 ASP H H 1 10.107 0.006 22 1 . . . . 32 D H . 16483 1 338 . 1 1 34 34 ASP HA H 1 4.549 0.005 1 1 . . . . 32 D HA . 16483 1 339 . 1 1 34 34 ASP HB2 H 1 2.812 0.008 2 2 . . . . 32 D HB2 . 16483 1 340 . 1 1 34 34 ASP HB3 H 1 2.651 0.005 1 2 . . . . 32 D HB3 . 16483 1 341 . 1 1 34 34 ASP C C 13 177.795 0.005 1 1 . . . . 32 D C . 16483 1 342 . 1 1 34 34 ASP CA C 13 56.921 0.013 4 1 . . . . 32 D CA . 16483 1 343 . 1 1 34 34 ASP CB C 13 43.476 0.028 6 1 . . . . 32 D CB . 16483 1 344 . 1 1 34 34 ASP N N 15 128.833 0.025 21 1 . . . . 32 D N . 16483 1 345 . 1 1 35 35 CYS H H 1 8.431 0.002 12 1 . . . . 33 C H . 16483 1 346 . 1 1 35 35 CYS HA H 1 4.985 0.005 2 1 . . . . 33 C HA . 16483 1 347 . 1 1 35 35 CYS HB2 H 1 3.657 0.001 2 2 . . . . 33 C HB2 . 16483 1 348 . 1 1 35 35 CYS HB3 H 1 2.922 0.001 2 2 . . . . 33 C HB3 . 16483 1 349 . 1 1 35 35 CYS CA C 13 52.370 0.021 3 1 . . . . 33 C CA . 16483 1 350 . 1 1 35 35 CYS CB C 13 37.935 0.022 5 1 . . . . 33 C CB . 16483 1 351 . 1 1 35 35 CYS N N 15 117.478 0.007 11 1 . . . . 33 C N . 16483 1 352 . 1 1 36 36 ALA HA H 1 4.061 0.005 1 1 . . . . 34 A HA . 16483 1 353 . 1 1 36 36 ALA HB1 H 1 1.440 0.003 2 1 . . . . 34 A MB . 16483 1 354 . 1 1 36 36 ALA HB2 H 1 1.440 0.003 2 1 . . . . 34 A MB . 16483 1 355 . 1 1 36 36 ALA HB3 H 1 1.440 0.003 2 1 . . . . 34 A MB . 16483 1 356 . 1 1 36 36 ALA C C 13 178.274 0.005 1 1 . . . . 34 A C . 16483 1 357 . 1 1 36 36 ALA CA C 13 55.724 0.016 4 1 . . . . 34 A CA . 16483 1 358 . 1 1 36 36 ALA CB C 13 18.183 0.043 5 1 . . . . 34 A CB . 16483 1 359 . 1 1 37 37 ASP H H 1 8.115 0.001 11 1 . . . . 35 D H . 16483 1 360 . 1 1 37 37 ASP HA H 1 4.555 0.005 1 1 . . . . 35 D HA . 16483 1 361 . 1 1 37 37 ASP HB2 H 1 2.545 0.005 1 2 . . . . 35 D HB2 . 16483 1 362 . 1 1 37 37 ASP HB3 H 1 3.035 0.005 1 2 . . . . 35 D HB3 . 16483 1 363 . 1 1 37 37 ASP C C 13 178.576 0.005 1 1 . . . . 35 D C . 16483 1 364 . 1 1 37 37 ASP CA C 13 52.681 0.038 5 1 . . . . 35 D CA . 16483 1 365 . 1 1 37 37 ASP CB C 13 40.753 0.021 6 1 . . . . 35 D CB . 16483 1 366 . 1 1 37 37 ASP N N 15 113.220 0.014 10 1 . . . . 35 D N . 16483 1 367 . 1 1 38 38 GLY H H 1 8.348 0.009 10 1 . . . . 36 G H . 16483 1 368 . 1 1 38 38 GLY HA2 H 1 3.939 0.005 1 2 . . . . 36 G HA2 . 16483 1 369 . 1 1 38 38 GLY HA3 H 1 3.559 0.005 1 2 . . . . 36 G HA3 . 16483 1 370 . 1 1 38 38 GLY C C 13 177.234 0.005 1 1 . . . . 36 G C . 16483 1 371 . 1 1 38 38 GLY CA C 13 46.207 0.022 6 1 . . . . 36 G CA . 16483 1 372 . 1 1 38 38 GLY N N 15 105.794 0.016 9 1 . . . . 36 G N . 16483 1 373 . 1 1 39 39 ALA H H 1 8.598 0.002 12 1 . . . . 37 A H . 16483 1 374 . 1 1 39 39 ALA HA H 1 4.021 0.005 1 1 . . . . 37 A HA . 16483 1 375 . 1 1 39 39 ALA HB1 H 1 1.786 0.001 2 1 . . . . 37 A MB . 16483 1 376 . 1 1 39 39 ALA HB2 H 1 1.786 0.001 2 1 . . . . 37 A MB . 16483 1 377 . 1 1 39 39 ALA HB3 H 1 1.786 0.001 2 1 . . . . 37 A MB . 16483 1 378 . 1 1 39 39 ALA C C 13 179.178 0.005 1 1 . . . . 37 A C . 16483 1 379 . 1 1 39 39 ALA CA C 13 56.078 0.024 5 1 . . . . 37 A CA . 16483 1 380 . 1 1 39 39 ALA CB C 13 19.898 0.020 6 1 . . . . 37 A CB . 16483 1 381 . 1 1 39 39 ALA N N 15 123.019 0.022 12 1 . . . . 37 A N . 16483 1 382 . 1 1 40 40 ASP H H 1 9.750 0.002 11 1 . . . . 38 D H . 16483 1 383 . 1 1 40 40 ASP HA H 1 3.639 0.001 2 1 . . . . 38 D HA . 16483 1 384 . 1 1 40 40 ASP HB2 H 1 2.716 0.005 1 2 . . . . 38 D HB2 . 16483 1 385 . 1 1 40 40 ASP HB3 H 1 2.588 0.005 1 2 . . . . 38 D HB3 . 16483 1 386 . 1 1 40 40 ASP C C 13 172.522 0.005 1 1 . . . . 38 D C . 16483 1 387 . 1 1 40 40 ASP CA C 13 54.867 0.016 4 1 . . . . 38 D CA . 16483 1 388 . 1 1 40 40 ASP CB C 13 40.632 0.034 5 1 . . . . 38 D CB . 16483 1 389 . 1 1 40 40 ASP N N 15 110.688 0.043 10 1 . . . . 38 D N . 16483 1 390 . 1 1 41 41 GLU H H 1 7.550 0.003 8 1 . . . . 39 E H . 16483 1 391 . 1 1 41 41 GLU HB2 H 1 2.457 0.005 1 2 . . . . 39 E HB2 . 16483 1 392 . 1 1 41 41 GLU HB3 H 1 1.561 0.005 1 2 . . . . 39 E HB3 . 16483 1 393 . 1 1 41 41 GLU HG2 H 1 2.072 0.005 1 2 . . . . 39 E HG2 . 16483 1 394 . 1 1 41 41 GLU HG3 H 1 1.861 0.005 1 2 . . . . 39 E HG3 . 16483 1 395 . 1 1 41 41 GLU C C 13 175.604 0.005 1 1 . . . . 39 E C . 16483 1 396 . 1 1 41 41 GLU CA C 13 54.195 0.033 4 1 . . . . 39 E CA . 16483 1 397 . 1 1 41 41 GLU CB C 13 30.672 0.018 6 1 . . . . 39 E CB . 16483 1 398 . 1 1 41 41 GLU CG C 13 36.802 0.003 3 1 . . . . 39 E CG . 16483 1 399 . 1 1 41 41 GLU N N 15 115.442 0.011 7 1 . . . . 39 E N . 16483 1 400 . 1 1 42 42 SER H H 1 7.321 0.004 11 1 . . . . 40 S H . 16483 1 401 . 1 1 42 42 SER HA H 1 4.766 0.005 1 1 . . . . 40 S HA . 16483 1 402 . 1 1 42 42 SER HB2 H 1 4.301 0.002 3 2 . . . . 40 S HB2 . 16483 1 403 . 1 1 42 42 SER HB3 H 1 3.916 0.005 3 2 . . . . 40 S HB3 . 16483 1 404 . 1 1 42 42 SER C C 13 175.960 0.005 1 1 . . . . 40 S C . 16483 1 405 . 1 1 42 42 SER CA C 13 57.542 0.051 5 1 . . . . 40 S CA . 16483 1 406 . 1 1 42 42 SER CB C 13 67.695 0.023 10 1 . . . . 40 S CB . 16483 1 407 . 1 1 42 42 SER N N 15 115.713 0.015 11 1 . . . . 40 S N . 16483 1 408 . 1 1 43 43 ILE H H 1 8.724 0.006 10 1 . . . . 41 I H . 16483 1 409 . 1 1 43 43 ILE HA H 1 4.034 0.005 1 1 . . . . 41 I HA . 16483 1 410 . 1 1 43 43 ILE HB H 1 1.856 0.005 1 1 . . . . 41 I HB . 16483 1 411 . 1 1 43 43 ILE HD11 H 1 0.839 0.003 2 1 . . . . 41 I MD . 16483 1 412 . 1 1 43 43 ILE HD12 H 1 0.839 0.003 2 1 . . . . 41 I MD . 16483 1 413 . 1 1 43 43 ILE HD13 H 1 0.839 0.003 2 1 . . . . 41 I MD . 16483 1 414 . 1 1 43 43 ILE HG12 H 1 1.486 0.005 1 2 . . . . 41 I HG12 . 16483 1 415 . 1 1 43 43 ILE HG13 H 1 1.234 0.005 1 2 . . . . 41 I HG13 . 16483 1 416 . 1 1 43 43 ILE HG21 H 1 0.926 0.001 2 1 . . . . 41 I MG . 16483 1 417 . 1 1 43 43 ILE HG22 H 1 0.926 0.001 2 1 . . . . 41 I MG . 16483 1 418 . 1 1 43 43 ILE HG23 H 1 0.926 0.001 2 1 . . . . 41 I MG . 16483 1 419 . 1 1 43 43 ILE C C 13 179.137 0.005 1 1 . . . . 41 I C . 16483 1 420 . 1 1 43 43 ILE CA C 13 63.825 0.033 5 1 . . . . 41 I CA . 16483 1 421 . 1 1 43 43 ILE CB C 13 38.055 0.049 5 1 . . . . 41 I CB . 16483 1 422 . 1 1 43 43 ILE CD1 C 13 13.574 0.015 3 1 . . . . 41 I CD1 . 16483 1 423 . 1 1 43 43 ILE CG1 C 13 28.471 0.012 3 1 . . . . 41 I CG1 . 16483 1 424 . 1 1 43 43 ILE CG2 C 13 17.454 0.010 3 1 . . . . 41 I CG2 . 16483 1 425 . 1 1 43 43 ILE N N 15 120.896 0.018 10 1 . . . . 41 I N . 16483 1 426 . 1 1 44 44 ALA H H 1 8.159 0.002 13 1 . . . . 42 A H . 16483 1 427 . 1 1 44 44 ALA HA H 1 4.171 0.005 1 1 . . . . 42 A HA . 16483 1 428 . 1 1 44 44 ALA HB1 H 1 1.501 0.001 2 1 . . . . 42 A MB . 16483 1 429 . 1 1 44 44 ALA HB2 H 1 1.501 0.001 2 1 . . . . 42 A MB . 16483 1 430 . 1 1 44 44 ALA HB3 H 1 1.501 0.001 2 1 . . . . 42 A MB . 16483 1 431 . 1 1 44 44 ALA C C 13 178.411 0.005 1 1 . . . . 42 A C . 16483 1 432 . 1 1 44 44 ALA CA C 13 54.651 0.012 5 1 . . . . 42 A CA . 16483 1 433 . 1 1 44 44 ALA CB C 13 18.309 0.029 6 1 . . . . 42 A CB . 16483 1 434 . 1 1 44 44 ALA N N 15 124.513 0.042 13 1 . . . . 42 A N . 16483 1 435 . 1 1 45 45 ALA H H 1 7.370 0.002 10 1 . . . . 43 A H . 16483 1 436 . 1 1 45 45 ALA HA H 1 4.208 0.005 2 1 . . . . 43 A HA . 16483 1 437 . 1 1 45 45 ALA HB1 H 1 1.154 0.003 2 1 . . . . 43 A MB . 16483 1 438 . 1 1 45 45 ALA HB2 H 1 1.154 0.003 2 1 . . . . 43 A MB . 16483 1 439 . 1 1 45 45 ALA HB3 H 1 1.154 0.003 2 1 . . . . 43 A MB . 16483 1 440 . 1 1 45 45 ALA C C 13 176.412 0.005 1 1 . . . . 43 A C . 16483 1 441 . 1 1 45 45 ALA CA C 13 51.699 0.016 6 1 . . . . 43 A CA . 16483 1 442 . 1 1 45 45 ALA CB C 13 19.890 0.015 6 1 . . . . 43 A CB . 16483 1 443 . 1 1 45 45 ALA N N 15 118.647 0.006 10 1 . . . . 43 A N . 16483 1 444 . 1 1 46 46 GLY H H 1 7.889 0.002 9 1 . . . . 44 G H . 16483 1 445 . 1 1 46 46 GLY HA2 H 1 4.141 0.005 1 2 . . . . 44 G HA2 . 16483 1 446 . 1 1 46 46 GLY HA3 H 1 3.598 0.005 1 2 . . . . 44 G HA3 . 16483 1 447 . 1 1 46 46 GLY C C 13 174.330 0.005 1 1 . . . . 44 G C . 16483 1 448 . 1 1 46 46 GLY CA C 13 44.892 0.020 6 1 . . . . 44 G CA . 16483 1 449 . 1 1 46 46 GLY N N 15 104.049 0.017 9 1 . . . . 44 G N . 16483 1 450 . 1 1 47 47 CYS H H 1 7.318 0.005 8 1 . . . . 45 C H . 16483 1 451 . 1 1 47 47 CYS HA H 1 4.594 0.005 1 1 . . . . 45 C HA . 16483 1 452 . 1 1 47 47 CYS HB2 H 1 2.917 0.003 2 2 . . . . 45 C HB2 . 16483 1 453 . 1 1 47 47 CYS HB3 H 1 2.059 0.001 2 2 . . . . 45 C HB3 . 16483 1 454 . 1 1 47 47 CYS C C 13 174.412 0.005 1 1 . . . . 45 C C . 16483 1 455 . 1 1 47 47 CYS CA C 13 52.561 0.007 5 1 . . . . 45 C CA . 16483 1 456 . 1 1 47 47 CYS CB C 13 34.218 0.028 8 1 . . . . 45 C CB . 16483 1 457 . 1 1 47 47 CYS N N 15 117.329 0.016 7 1 . . . . 45 C N . 16483 1 458 . 1 1 48 48 LEU H H 1 8.245 0.002 12 1 . . . . 46 L H . 16483 1 459 . 1 1 48 48 LEU HA H 1 4.229 0.005 1 1 . . . . 46 L HA . 16483 1 460 . 1 1 48 48 LEU HB2 H 1 1.406 0.005 1 2 . . . . 46 L QB . 16483 1 461 . 1 1 48 48 LEU HB3 H 1 1.406 0.005 1 2 . . . . 46 L QB . 16483 1 462 . 1 1 48 48 LEU HD11 H 1 0.751 0.005 1 2 . . . . 46 L MD1 . 16483 1 463 . 1 1 48 48 LEU HD12 H 1 0.751 0.005 1 2 . . . . 46 L MD1 . 16483 1 464 . 1 1 48 48 LEU HD13 H 1 0.751 0.005 1 2 . . . . 46 L MD1 . 16483 1 465 . 1 1 48 48 LEU HD21 H 1 0.836 0.005 1 2 . . . . 46 L MD2 . 16483 1 466 . 1 1 48 48 LEU HD22 H 1 0.836 0.005 1 2 . . . . 46 L MD2 . 16483 1 467 . 1 1 48 48 LEU HD23 H 1 0.836 0.005 1 2 . . . . 46 L MD2 . 16483 1 468 . 1 1 48 48 LEU HG H 1 1.462 0.005 1 1 . . . . 46 L HG . 16483 1 469 . 1 1 48 48 LEU C C 13 176.809 0.005 1 1 . . . . 46 L C . 16483 1 470 . 1 1 48 48 LEU CA C 13 55.118 0.022 5 1 . . . . 46 L CA . 16483 1 471 . 1 1 48 48 LEU CB C 13 42.699 0.032 5 1 . . . . 46 L CB . 16483 1 472 . 1 1 48 48 LEU CD1 C 13 23.569 0.011 2 2 . . . . 46 L CD1 . 16483 1 473 . 1 1 48 48 LEU CD2 C 13 24.944 0.012 2 2 . . . . 46 L CD2 . 16483 1 474 . 1 1 48 48 LEU CG C 13 26.998 0.044 2 1 . . . . 46 L CG . 16483 1 475 . 1 1 48 48 LEU N N 15 122.737 0.033 12 1 . . . . 46 L N . 16483 1 476 . 1 1 49 49 TYR H H 1 8.033 0.003 13 1 . . . . 47 Y H . 16483 1 477 . 1 1 49 49 TYR HA H 1 4.492 0.005 1 1 . . . . 47 Y HA . 16483 1 478 . 1 1 49 49 TYR HB2 H 1 2.971 0.005 1 2 . . . . 47 Y HB2 . 16483 1 479 . 1 1 49 49 TYR HB3 H 1 2.847 0.005 1 2 . . . . 47 Y HB3 . 16483 1 480 . 1 1 49 49 TYR HD1 H 1 7.001 0.005 2 3 . . . . 47 Y QD . 16483 1 481 . 1 1 49 49 TYR HD2 H 1 7.001 0.005 2 3 . . . . 47 Y QD . 16483 1 482 . 1 1 49 49 TYR HE1 H 1 6.721 0.005 2 3 . . . . 47 Y QE . 16483 1 483 . 1 1 49 49 TYR HE2 H 1 6.721 0.005 2 3 . . . . 47 Y QE . 16483 1 484 . 1 1 49 49 TYR CA C 13 57.557 0.048 3 1 . . . . 47 Y CA . 16483 1 485 . 1 1 49 49 TYR CB C 13 38.827 0.018 5 1 . . . . 47 Y CB . 16483 1 486 . 1 1 49 49 TYR CD1 C 13 133.232 0.003 2 3 . . . . 47 Y CD1 . 16483 1 487 . 1 1 49 49 TYR CE1 C 13 118.101 0.010 2 3 . . . . 47 Y CE1 . 16483 1 488 . 1 1 49 49 TYR N N 15 119.202 0.022 13 1 . . . . 47 Y N . 16483 1 489 . 1 1 50 50 ASN H H 1 8.289 0.007 6 1 . . . . 48 N H . 16483 1 490 . 1 1 50 50 ASN HB2 H 1 2.742 0.005 1 2 . . . . 48 N HB2 . 16483 1 491 . 1 1 50 50 ASN HB3 H 1 2.614 0.005 1 2 . . . . 48 N HB3 . 16483 1 492 . 1 1 50 50 ASN HD21 H 1 7.547 0.001 5 2 . . . . 48 N HD21 . 16483 1 493 . 1 1 50 50 ASN HD22 H 1 6.854 0.003 5 2 . . . . 48 N HD22 . 16483 1 494 . 1 1 50 50 ASN CA C 13 52.857 0.053 4 1 . . . . 48 N CA . 16483 1 495 . 1 1 50 50 ASN CB C 13 38.990 0.018 7 1 . . . . 48 N CB . 16483 1 496 . 1 1 50 50 ASN N N 15 119.722 0.028 6 1 . . . . 48 N N . 16483 1 497 . 1 1 50 50 ASN ND2 N 15 111.688 0.268 8 1 . . . . 48 N ND2 . 16483 1 498 . 1 1 51 51 SER H H 1 8.267 0.014 7 1 . . . . 49 S H . 16483 1 499 . 1 1 51 51 SER HA H 1 4.417 0.005 1 1 . . . . 49 S HA . 16483 1 500 . 1 1 51 51 SER HB2 H 1 3.886 0.005 1 2 . . . . 49 S HB2 . 16483 1 501 . 1 1 51 51 SER HB3 H 1 3.795 0.005 1 2 . . . . 49 S HB3 . 16483 1 502 . 1 1 51 51 SER C C 13 175.097 0.005 1 1 . . . . 49 S C . 16483 1 503 . 1 1 51 51 SER CA C 13 58.623 0.024 5 1 . . . . 49 S CA . 16483 1 504 . 1 1 51 51 SER CB C 13 63.829 0.039 6 1 . . . . 49 S CB . 16483 1 505 . 1 1 51 51 SER N N 15 115.945 0.018 7 1 . . . . 49 S N . 16483 1 506 . 1 1 52 52 THR H H 1 8.177 0.006 10 1 . . . . 50 T H . 16483 1 507 . 1 1 52 52 THR HA H 1 4.331 0.005 1 1 . . . . 50 T HA . 16483 1 508 . 1 1 52 52 THR HB H 1 4.242 0.005 1 1 . . . . 50 T HB . 16483 1 509 . 1 1 52 52 THR HG21 H 1 1.151 0.005 1 1 . . . . 50 T MG . 16483 1 510 . 1 1 52 52 THR HG22 H 1 1.151 0.005 1 1 . . . . 50 T MG . 16483 1 511 . 1 1 52 52 THR HG23 H 1 1.151 0.005 1 1 . . . . 50 T MG . 16483 1 512 . 1 1 52 52 THR C C 13 175.261 0.005 1 1 . . . . 50 T C . 16483 1 513 . 1 1 52 52 THR CA C 13 62.198 0.057 4 1 . . . . 50 T CA . 16483 1 514 . 1 1 52 52 THR CB C 13 69.751 0.016 5 1 . . . . 50 T CB . 16483 1 515 . 1 1 52 52 THR CG2 C 13 21.610 0.001 2 1 . . . . 50 T CG2 . 16483 1 516 . 1 1 52 52 THR N N 15 114.213 0.028 10 1 . . . . 50 T N . 16483 1 517 . 1 1 53 53 GLY H H 1 8.339 0.011 8 1 . . . . 51 G H . 16483 1 518 . 1 1 53 53 GLY HA2 H 1 3.966 0.005 1 2 . . . . 51 G QA . 16483 1 519 . 1 1 53 53 GLY HA3 H 1 3.966 0.005 1 2 . . . . 51 G QA . 16483 1 520 . 1 1 53 53 GLY C C 13 174.316 0.005 1 1 . . . . 51 G C . 16483 1 521 . 1 1 53 53 GLY CA C 13 45.436 0.024 5 1 . . . . 51 G CA . 16483 1 522 . 1 1 53 53 GLY N N 15 110.373 0.032 8 1 . . . . 51 G N . 16483 1 523 . 1 1 54 54 SER H H 1 8.247 0.007 7 1 . . . . 52 S H . 16483 1 524 . 1 1 54 54 SER HA H 1 4.418 0.005 1 1 . . . . 52 S HA . 16483 1 525 . 1 1 54 54 SER C C 13 175.165 0.005 1 1 . . . . 52 S C . 16483 1 526 . 1 1 54 54 SER CA C 13 58.568 0.068 5 1 . . . . 52 S CA . 16483 1 527 . 1 1 54 54 SER CB C 13 63.965 0.028 4 1 . . . . 52 S CB . 16483 1 528 . 1 1 54 54 SER N N 15 115.133 0.029 7 1 . . . . 52 S N . 16483 1 529 . 1 1 55 55 GLY H H 1 8.505 0.005 8 1 . . . . 53 G H . 16483 1 530 . 1 1 55 55 GLY CA C 13 45.455 0.005 1 1 . . . . 53 G CA . 16483 1 531 . 1 1 55 55 GLY N N 15 110.395 0.025 8 1 . . . . 53 G N . 16483 1 532 . 1 1 56 56 SER HB2 H 1 3.850 0.005 1 2 . . . . 54 S HB2 . 16483 1 533 . 1 1 56 56 SER HB3 H 1 3.813 0.005 1 2 . . . . 54 S HB3 . 16483 1 534 . 1 1 56 56 SER CB C 13 63.959 0.003 2 1 . . . . 54 S CB . 16483 1 535 . 1 1 60 60 SER HA H 1 4.494 0.005 1 1 . . . . 129 S HA . 16483 1 536 . 1 1 60 60 SER HB2 H 1 3.950 0.005 1 2 . . . . 129 S HB2 . 16483 1 537 . 1 1 60 60 SER HB3 H 1 3.852 0.005 1 2 . . . . 129 S HB3 . 16483 1 538 . 1 1 60 60 SER C C 13 176.987 0.005 1 1 . . . . 129 S C . 16483 1 539 . 1 1 60 60 SER CA C 13 58.273 0.056 4 1 . . . . 129 S CA . 16483 1 540 . 1 1 60 60 SER CB C 13 64.072 0.013 5 1 . . . . 129 S CB . 16483 1 541 . 1 1 61 61 THR H H 1 8.295 0.009 10 1 . . . . 130 T H . 16483 1 542 . 1 1 61 61 THR HA H 1 4.204 0.003 2 1 . . . . 130 T HA . 16483 1 543 . 1 1 61 61 THR HB H 1 4.258 0.005 1 1 . . . . 130 T HB . 16483 1 544 . 1 1 61 61 THR HG21 H 1 1.186 0.005 1 1 . . . . 130 T MG . 16483 1 545 . 1 1 61 61 THR HG22 H 1 1.186 0.005 1 1 . . . . 130 T MG . 16483 1 546 . 1 1 61 61 THR HG23 H 1 1.186 0.005 1 1 . . . . 130 T MG . 16483 1 547 . 1 1 61 61 THR C C 13 175.398 0.005 1 1 . . . . 130 T C . 16483 1 548 . 1 1 61 61 THR CA C 13 63.195 0.046 6 1 . . . . 130 T CA . 16483 1 549 . 1 1 61 61 THR CB C 13 69.425 0.052 5 1 . . . . 130 T CB . 16483 1 550 . 1 1 61 61 THR CG2 C 13 21.931 0.014 2 1 . . . . 130 T CG2 . 16483 1 551 . 1 1 61 61 THR N N 15 115.452 0.031 10 1 . . . . 130 T N . 16483 1 552 . 1 1 62 62 GLU H H 1 8.424 0.002 11 1 . . . . 131 E H . 16483 1 553 . 1 1 62 62 GLU HA H 1 4.140 0.005 1 1 . . . . 131 E HA . 16483 1 554 . 1 1 62 62 GLU HB2 H 1 1.945 0.005 1 2 . . . . 131 E QB . 16483 1 555 . 1 1 62 62 GLU HB3 H 1 1.945 0.005 1 2 . . . . 131 E QB . 16483 1 556 . 1 1 62 62 GLU HG2 H 1 2.226 0.005 1 2 . . . . 131 E QG . 16483 1 557 . 1 1 62 62 GLU HG3 H 1 2.226 0.005 1 2 . . . . 131 E QG . 16483 1 558 . 1 1 62 62 GLU C C 13 177.261 0.005 1 1 . . . . 131 E C . 16483 1 559 . 1 1 62 62 GLU CA C 13 58.068 0.023 4 1 . . . . 131 E CA . 16483 1 560 . 1 1 62 62 GLU CB C 13 29.817 0.036 4 1 . . . . 131 E CB . 16483 1 561 . 1 1 62 62 GLU CG C 13 36.166 0.002 2 1 . . . . 131 E CG . 16483 1 562 . 1 1 62 62 GLU N N 15 122.007 0.009 11 1 . . . . 131 E N . 16483 1 563 . 1 1 63 63 GLU H H 1 8.200 0.003 9 1 . . . . 132 E H . 16483 1 564 . 1 1 63 63 GLU HA H 1 4.074 0.005 1 1 . . . . 132 E HA . 16483 1 565 . 1 1 63 63 GLU HB2 H 1 1.970 0.005 1 2 . . . . 132 E QB . 16483 1 566 . 1 1 63 63 GLU HB3 H 1 1.970 0.005 1 2 . . . . 132 E QB . 16483 1 567 . 1 1 63 63 GLU HG2 H 1 2.248 0.005 1 2 . . . . 132 E HG2 . 16483 1 568 . 1 1 63 63 GLU HG3 H 1 2.216 0.005 1 2 . . . . 132 E HG3 . 16483 1 569 . 1 1 63 63 GLU C C 13 177.727 0.005 1 1 . . . . 132 E C . 16483 1 570 . 1 1 63 63 GLU CA C 13 58.059 0.040 5 1 . . . . 132 E CA . 16483 1 571 . 1 1 63 63 GLU CB C 13 29.866 0.015 5 1 . . . . 132 E CB . 16483 1 572 . 1 1 63 63 GLU CG C 13 36.526 0.009 3 1 . . . . 132 E CG . 16483 1 573 . 1 1 63 63 GLU N N 15 119.849 0.009 9 1 . . . . 132 E N . 16483 1 574 . 1 1 64 64 LEU H H 1 8.043 0.001 11 1 . . . . 133 L H . 16483 1 575 . 1 1 64 64 LEU HA H 1 4.107 0.005 1 1 . . . . 133 L HA . 16483 1 576 . 1 1 64 64 LEU HB2 H 1 1.653 0.005 1 2 . . . . 133 L HB2 . 16483 1 577 . 1 1 64 64 LEU HB3 H 1 1.581 0.005 1 2 . . . . 133 L HB3 . 16483 1 578 . 1 1 64 64 LEU HD11 H 1 0.807 0.005 1 2 . . . . 133 L MD1 . 16483 1 579 . 1 1 64 64 LEU HD12 H 1 0.807 0.005 1 2 . . . . 133 L MD1 . 16483 1 580 . 1 1 64 64 LEU HD13 H 1 0.807 0.005 1 2 . . . . 133 L MD1 . 16483 1 581 . 1 1 64 64 LEU HD21 H 1 0.849 0.005 1 2 . . . . 133 L MD2 . 16483 1 582 . 1 1 64 64 LEU HD22 H 1 0.849 0.005 1 2 . . . . 133 L MD2 . 16483 1 583 . 1 1 64 64 LEU HD23 H 1 0.849 0.005 1 2 . . . . 133 L MD2 . 16483 1 584 . 1 1 64 64 LEU HG H 1 1.582 0.005 1 1 . . . . 133 L HG . 16483 1 585 . 1 1 64 64 LEU C C 13 178.110 0.005 1 1 . . . . 133 L C . 16483 1 586 . 1 1 64 64 LEU CA C 13 56.834 0.038 5 1 . . . . 133 L CA . 16483 1 587 . 1 1 64 64 LEU CB C 13 41.859 0.015 6 1 . . . . 133 L CB . 16483 1 588 . 1 1 64 64 LEU CD1 C 13 23.917 0.013 2 2 . . . . 133 L CD1 . 16483 1 589 . 1 1 64 64 LEU CD2 C 13 24.642 0.011 2 2 . . . . 133 L CD2 . 16483 1 590 . 1 1 64 64 LEU CG C 13 27.001 0.005 2 1 . . . . 133 L CG . 16483 1 591 . 1 1 64 64 LEU N N 15 120.927 0.025 11 1 . . . . 133 L N . 16483 1 592 . 1 1 65 65 ARG H H 1 8.124 0.002 13 1 . . . . 134 R H . 16483 1 593 . 1 1 65 65 ARG HA H 1 4.069 0.005 1 1 . . . . 134 R HA . 16483 1 594 . 1 1 65 65 ARG HB2 H 1 1.827 0.005 1 2 . . . . 134 R QB . 16483 1 595 . 1 1 65 65 ARG HB3 H 1 1.827 0.005 1 2 . . . . 134 R QB . 16483 1 596 . 1 1 65 65 ARG HD2 H 1 3.137 0.005 1 2 . . . . 134 R QD . 16483 1 597 . 1 1 65 65 ARG HD3 H 1 3.137 0.005 1 2 . . . . 134 R QD . 16483 1 598 . 1 1 65 65 ARG HG2 H 1 1.653 0.005 1 2 . . . . 134 R HG2 . 16483 1 599 . 1 1 65 65 ARG HG3 H 1 1.534 0.005 1 2 . . . . 134 R HG3 . 16483 1 600 . 1 1 65 65 ARG C C 13 177.877 0.005 1 1 . . . . 134 R C . 16483 1 601 . 1 1 65 65 ARG CA C 13 58.260 0.070 5 1 . . . . 134 R CA . 16483 1 602 . 1 1 65 65 ARG CB C 13 30.330 0.028 5 1 . . . . 134 R CB . 16483 1 603 . 1 1 65 65 ARG CD C 13 43.395 0.074 2 1 . . . . 134 R CD . 16483 1 604 . 1 1 65 65 ARG CG C 13 27.497 0.008 3 1 . . . . 134 R CG . 16483 1 605 . 1 1 65 65 ARG N N 15 119.235 0.033 13 1 . . . . 134 R N . 16483 1 606 . 1 1 66 66 VAL H H 1 7.877 0.003 12 1 . . . . 135 V H . 16483 1 607 . 1 1 66 66 VAL HA H 1 3.844 0.005 1 1 . . . . 135 V HA . 16483 1 608 . 1 1 66 66 VAL HB H 1 2.067 0.005 2 1 . . . . 135 V HB . 16483 1 609 . 1 1 66 66 VAL HG11 H 1 0.877 0.005 1 2 . . . . 135 V MG1 . 16483 1 610 . 1 1 66 66 VAL HG12 H 1 0.877 0.005 1 2 . . . . 135 V MG1 . 16483 1 611 . 1 1 66 66 VAL HG13 H 1 0.877 0.005 1 2 . . . . 135 V MG1 . 16483 1 612 . 1 1 66 66 VAL HG21 H 1 0.942 0.005 1 2 . . . . 135 V MG2 . 16483 1 613 . 1 1 66 66 VAL HG22 H 1 0.942 0.005 1 2 . . . . 135 V MG2 . 16483 1 614 . 1 1 66 66 VAL HG23 H 1 0.942 0.005 1 2 . . . . 135 V MG2 . 16483 1 615 . 1 1 66 66 VAL C C 13 177.398 0.005 1 1 . . . . 135 V C . 16483 1 616 . 1 1 66 66 VAL CA C 13 64.159 0.073 5 1 . . . . 135 V CA . 16483 1 617 . 1 1 66 66 VAL CB C 13 32.312 0.019 6 1 . . . . 135 V CB . 16483 1 618 . 1 1 66 66 VAL CG1 C 13 21.162 0.005 1 2 . . . . 135 V CG1 . 16483 1 619 . 1 1 66 66 VAL CG2 C 13 21.640 0.005 1 2 . . . . 135 V CG2 . 16483 1 620 . 1 1 66 66 VAL N N 15 118.973 0.013 12 1 . . . . 135 V N . 16483 1 621 . 1 1 67 67 ARG H H 1 8.125 0.004 10 1 . . . . 136 R H . 16483 1 622 . 1 1 67 67 ARG HA H 1 4.163 0.005 1 1 . . . . 136 R HA . 16483 1 623 . 1 1 67 67 ARG HB2 H 1 1.813 0.005 1 2 . . . . 136 R QB . 16483 1 624 . 1 1 67 67 ARG HB3 H 1 1.813 0.005 1 2 . . . . 136 R QB . 16483 1 625 . 1 1 67 67 ARG HD2 H 1 3.140 0.005 1 2 . . . . 136 R QD . 16483 1 626 . 1 1 67 67 ARG HD3 H 1 3.140 0.005 1 2 . . . . 136 R QD . 16483 1 627 . 1 1 67 67 ARG HG2 H 1 1.610 0.005 1 2 . . . . 136 R QG . 16483 1 628 . 1 1 67 67 ARG HG3 H 1 1.610 0.005 1 2 . . . . 136 R QG . 16483 1 629 . 1 1 67 67 ARG C C 13 177.740 0.005 1 1 . . . . 136 R C . 16483 1 630 . 1 1 67 67 ARG CA C 13 57.728 0.055 5 1 . . . . 136 R CA . 16483 1 631 . 1 1 67 67 ARG CB C 13 30.537 0.013 4 1 . . . . 136 R CB . 16483 1 632 . 1 1 67 67 ARG CD C 13 43.521 0.060 2 1 . . . . 136 R CD . 16483 1 633 . 1 1 67 67 ARG CG C 13 27.191 0.005 2 1 . . . . 136 R CG . 16483 1 634 . 1 1 67 67 ARG N N 15 122.168 0.035 10 1 . . . . 136 R N . 16483 1 635 . 1 1 68 68 LEU H H 1 8.271 0.003 10 1 . . . . 137 L H . 16483 1 636 . 1 1 68 68 LEU HA H 1 4.195 0.005 1 1 . . . . 137 L HA . 16483 1 637 . 1 1 68 68 LEU HB2 H 1 1.545 0.005 1 2 . . . . 137 L QB . 16483 1 638 . 1 1 68 68 LEU HB3 H 1 1.545 0.005 1 2 . . . . 137 L QB . 16483 1 639 . 1 1 68 68 LEU HD11 H 1 0.807 0.005 1 2 . . . . 137 L MD1 . 16483 1 640 . 1 1 68 68 LEU HD12 H 1 0.807 0.005 1 2 . . . . 137 L MD1 . 16483 1 641 . 1 1 68 68 LEU HD13 H 1 0.807 0.005 1 2 . . . . 137 L MD1 . 16483 1 642 . 1 1 68 68 LEU HD21 H 1 0.832 0.005 1 2 . . . . 137 L MD2 . 16483 1 643 . 1 1 68 68 LEU HD22 H 1 0.832 0.005 1 2 . . . . 137 L MD2 . 16483 1 644 . 1 1 68 68 LEU HD23 H 1 0.832 0.005 1 2 . . . . 137 L MD2 . 16483 1 645 . 1 1 68 68 LEU HG H 1 1.646 0.005 1 1 . . . . 137 L HG . 16483 1 646 . 1 1 68 68 LEU C C 13 177.877 0.005 1 1 . . . . 137 L C . 16483 1 647 . 1 1 68 68 LEU CA C 13 56.321 0.033 4 1 . . . . 137 L CA . 16483 1 648 . 1 1 68 68 LEU CB C 13 42.164 0.027 5 1 . . . . 137 L CB . 16483 1 649 . 1 1 68 68 LEU CD1 C 13 23.686 0.029 2 2 . . . . 137 L CD1 . 16483 1 650 . 1 1 68 68 LEU CD2 C 13 24.824 0.037 2 2 . . . . 137 L CD2 . 16483 1 651 . 1 1 68 68 LEU CG C 13 26.876 0.005 1 1 . . . . 137 L CG . 16483 1 652 . 1 1 68 68 LEU N N 15 121.119 0.034 10 1 . . . . 137 L N . 16483 1 653 . 1 1 69 69 ALA H H 1 8.100 0.003 12 1 . . . . 138 A H . 16483 1 654 . 1 1 69 69 ALA HA H 1 4.168 0.005 1 1 . . . . 138 A HA . 16483 1 655 . 1 1 69 69 ALA HB1 H 1 1.410 0.006 2 1 . . . . 138 A MB . 16483 1 656 . 1 1 69 69 ALA HB2 H 1 1.410 0.006 2 1 . . . . 138 A MB . 16483 1 657 . 1 1 69 69 ALA HB3 H 1 1.410 0.006 2 1 . . . . 138 A MB . 16483 1 658 . 1 1 69 69 ALA C C 13 179.439 0.005 1 1 . . . . 138 A C . 16483 1 659 . 1 1 69 69 ALA CA C 13 53.959 0.051 5 1 . . . . 138 A CA . 16483 1 660 . 1 1 69 69 ALA CB C 13 18.693 0.051 6 1 . . . . 138 A CB . 16483 1 661 . 1 1 69 69 ALA N N 15 122.191 0.043 12 1 . . . . 138 A N . 16483 1 662 . 1 1 70 70 SER H H 1 8.194 0.010 9 1 . . . . 139 S H . 16483 1 663 . 1 1 70 70 SER HA H 1 4.169 0.001 2 1 . . . . 139 S HA . 16483 1 664 . 1 1 70 70 SER HB2 H 1 3.920 0.005 1 2 . . . . 139 S HB2 . 16483 1 665 . 1 1 70 70 SER HB3 H 1 3.872 0.005 1 2 . . . . 139 S HB3 . 16483 1 666 . 1 1 70 70 SER CA C 13 60.486 0.036 4 1 . . . . 139 S CA . 16483 1 667 . 1 1 70 70 SER CB C 13 63.174 0.036 4 1 . . . . 139 S CB . 16483 1 668 . 1 1 70 70 SER N N 15 113.569 0.030 10 1 . . . . 139 S N . 16483 1 669 . 1 1 71 71 HIS H H 1 8.098 0.008 3 1 . . . . 140 H H . 16483 1 670 . 1 1 71 71 HIS HA H 1 4.433 0.005 1 1 . . . . 140 H HA . 16483 1 671 . 1 1 71 71 HIS HB2 H 1 3.135 0.005 3 2 . . . . 140 H QB . 16483 1 672 . 1 1 71 71 HIS HB3 H 1 3.135 0.005 3 2 . . . . 140 H QB . 16483 1 673 . 1 1 71 71 HIS HD2 H 1 6.857 0.001 2 1 . . . . 140 H HD2 . 16483 1 674 . 1 1 71 71 HIS HE1 H 1 7.682 0.001 2 1 . . . . 140 H HE1 . 16483 1 675 . 1 1 71 71 HIS CA C 13 58.376 0.005 1 1 . . . . 140 H CA . 16483 1 676 . 1 1 71 71 HIS CB C 13 30.820 0.095 4 1 . . . . 140 H CB . 16483 1 677 . 1 1 71 71 HIS CD2 C 13 119.213 0.074 2 1 . . . . 140 H CD2 . 16483 1 678 . 1 1 71 71 HIS CE1 C 13 138.805 0.031 2 1 . . . . 140 H CE1 . 16483 1 679 . 1 1 71 71 HIS N N 15 120.739 0.055 3 1 . . . . 140 H N . 16483 1 680 . 1 1 72 72 LEU H H 1 7.903 0.005 1 1 . . . . 141 L H . 16483 1 681 . 1 1 72 72 LEU HA H 1 4.072 0.005 1 1 . . . . 141 L HA . 16483 1 682 . 1 1 72 72 LEU HB2 H 1 1.660 0.005 1 2 . . . . 141 L HB2 . 16483 1 683 . 1 1 72 72 LEU HB3 H 1 1.470 0.005 1 2 . . . . 141 L HB3 . 16483 1 684 . 1 1 72 72 LEU HD11 H 1 0.781 0.005 1 2 . . . . 141 L MD1 . 16483 1 685 . 1 1 72 72 LEU HD12 H 1 0.781 0.005 1 2 . . . . 141 L MD1 . 16483 1 686 . 1 1 72 72 LEU HD13 H 1 0.781 0.005 1 2 . . . . 141 L MD1 . 16483 1 687 . 1 1 72 72 LEU HD21 H 1 0.844 0.005 1 2 . . . . 141 L MD2 . 16483 1 688 . 1 1 72 72 LEU HD22 H 1 0.844 0.005 1 2 . . . . 141 L MD2 . 16483 1 689 . 1 1 72 72 LEU HD23 H 1 0.844 0.005 1 2 . . . . 141 L MD2 . 16483 1 690 . 1 1 72 72 LEU HG H 1 1.414 0.005 1 1 . . . . 141 L HG . 16483 1 691 . 1 1 72 72 LEU C C 13 178.329 0.005 1 1 . . . . 141 L C . 16483 1 692 . 1 1 72 72 LEU CA C 13 56.415 0.004 2 1 . . . . 141 L CA . 16483 1 693 . 1 1 72 72 LEU CB C 13 41.852 0.022 3 1 . . . . 141 L CB . 16483 1 694 . 1 1 72 72 LEU CD1 C 13 23.164 0.005 1 2 . . . . 141 L CD1 . 16483 1 695 . 1 1 72 72 LEU CD2 C 13 25.267 0.005 1 2 . . . . 141 L CD2 . 16483 1 696 . 1 1 72 72 LEU CG C 13 26.795 0.005 1 1 . . . . 141 L CG . 16483 1 697 . 1 1 72 72 LEU N N 15 119.304 0.005 1 1 . . . . 141 L N . 16483 1 698 . 1 1 73 73 ARG H H 1 7.914 0.003 4 1 . . . . 142 R H . 16483 1 699 . 1 1 73 73 ARG HA H 1 4.073 0.005 1 1 . . . . 142 R HA . 16483 1 700 . 1 1 73 73 ARG HB2 H 1 1.798 0.005 1 2 . . . . 142 R QB . 16483 1 701 . 1 1 73 73 ARG HB3 H 1 1.798 0.005 1 2 . . . . 142 R QB . 16483 1 702 . 1 1 73 73 ARG HD2 H 1 3.135 0.005 1 2 . . . . 142 R QD . 16483 1 703 . 1 1 73 73 ARG HD3 H 1 3.135 0.005 1 2 . . . . 142 R QD . 16483 1 704 . 1 1 73 73 ARG HG2 H 1 1.654 0.005 1 2 . . . . 142 R HG2 . 16483 1 705 . 1 1 73 73 ARG HG3 H 1 1.513 0.005 1 2 . . . . 142 R HG3 . 16483 1 706 . 1 1 73 73 ARG CA C 13 58.152 0.026 2 1 . . . . 142 R CA . 16483 1 707 . 1 1 73 73 ARG CB C 13 30.636 0.005 2 1 . . . . 142 R CB . 16483 1 708 . 1 1 73 73 ARG CD C 13 43.471 0.009 2 1 . . . . 142 R CD . 16483 1 709 . 1 1 73 73 ARG CG C 13 27.556 0.033 3 1 . . . . 142 R CG . 16483 1 710 . 1 1 73 73 ARG N N 15 118.986 0.006 4 1 . . . . 142 R N . 16483 1 711 . 1 1 74 74 LYS H H 1 7.902 0.012 7 1 . . . . 143 K H . 16483 1 712 . 1 1 74 74 LYS HA H 1 4.085 0.005 1 1 . . . . 143 K HA . 16483 1 713 . 1 1 74 74 LYS HB2 H 1 1.743 0.005 1 2 . . . . 143 K QB . 16483 1 714 . 1 1 74 74 LYS HB3 H 1 1.743 0.005 1 2 . . . . 143 K QB . 16483 1 715 . 1 1 74 74 LYS HD2 H 1 1.470 0.005 1 2 . . . . 143 K HD2 . 16483 1 716 . 1 1 74 74 LYS HD3 H 1 1.387 0.005 1 2 . . . . 143 K HD3 . 16483 1 717 . 1 1 74 74 LYS HE2 H 1 2.645 0.005 1 2 . . . . 143 K HE2 . 16483 1 718 . 1 1 74 74 LYS HE3 H 1 2.579 0.005 1 2 . . . . 143 K HE3 . 16483 1 719 . 1 1 74 74 LYS HG2 H 1 1.368 0.005 1 2 . . . . 143 K HG2 . 16483 1 720 . 1 1 74 74 LYS HG3 H 1 1.234 0.005 1 2 . . . . 143 K HG3 . 16483 1 721 . 1 1 74 74 LYS C C 13 177.384 0.005 1 1 . . . . 143 K C . 16483 1 722 . 1 1 74 74 LYS CA C 13 57.599 0.039 5 1 . . . . 143 K CA . 16483 1 723 . 1 1 74 74 LYS CB C 13 32.611 0.036 5 1 . . . . 143 K CB . 16483 1 724 . 1 1 74 74 LYS CD C 13 29.247 0.047 3 1 . . . . 143 K CD . 16483 1 725 . 1 1 74 74 LYS CE C 13 41.764 0.024 3 1 . . . . 143 K CE . 16483 1 726 . 1 1 74 74 LYS CG C 13 25.069 0.009 3 1 . . . . 143 K CG . 16483 1 727 . 1 1 74 74 LYS N N 15 119.498 0.103 7 1 . . . . 143 K N . 16483 1 728 . 1 1 75 75 LEU H H 1 7.910 0.003 13 1 . . . . 144 L H . 16483 1 729 . 1 1 75 75 LEU HA H 1 4.167 0.005 1 1 . . . . 144 L HA . 16483 1 730 . 1 1 75 75 LEU HB2 H 1 1.659 0.005 1 2 . . . . 144 L HB2 . 16483 1 731 . 1 1 75 75 LEU HB3 H 1 1.627 0.005 1 2 . . . . 144 L HB3 . 16483 1 732 . 1 1 75 75 LEU HD11 H 1 0.793 0.005 1 2 . . . . 144 L MD1 . 16483 1 733 . 1 1 75 75 LEU HD12 H 1 0.793 0.005 1 2 . . . . 144 L MD1 . 16483 1 734 . 1 1 75 75 LEU HD13 H 1 0.793 0.005 1 2 . . . . 144 L MD1 . 16483 1 735 . 1 1 75 75 LEU HD21 H 1 0.817 0.005 1 2 . . . . 144 L MD2 . 16483 1 736 . 1 1 75 75 LEU HD22 H 1 0.817 0.005 1 2 . . . . 144 L MD2 . 16483 1 737 . 1 1 75 75 LEU HD23 H 1 0.817 0.005 1 2 . . . . 144 L MD2 . 16483 1 738 . 1 1 75 75 LEU HG H 1 1.570 0.005 1 1 . . . . 144 L HG . 16483 1 739 . 1 1 75 75 LEU C C 13 177.877 0.005 1 1 . . . . 144 L C . 16483 1 740 . 1 1 75 75 LEU CA C 13 55.900 0.043 5 1 . . . . 144 L CA . 16483 1 741 . 1 1 75 75 LEU CB C 13 42.437 0.133 6 1 . . . . 144 L CB . 16483 1 742 . 1 1 75 75 LEU CD1 C 13 23.595 0.005 1 2 . . . . 144 L CD1 . 16483 1 743 . 1 1 75 75 LEU CD2 C 13 25.010 0.005 1 2 . . . . 144 L CD2 . 16483 1 744 . 1 1 75 75 LEU CG C 13 26.843 0.005 1 1 . . . . 144 L CG . 16483 1 745 . 1 1 75 75 LEU N N 15 120.629 0.049 13 1 . . . . 144 L N . 16483 1 746 . 1 1 76 76 ARG H H 1 8.048 0.002 10 1 . . . . 145 R H . 16483 1 747 . 1 1 76 76 ARG HA H 1 4.189 0.005 1 1 . . . . 145 R HA . 16483 1 748 . 1 1 76 76 ARG HB2 H 1 1.815 0.005 1 2 . . . . 145 R HB2 . 16483 1 749 . 1 1 76 76 ARG HB3 H 1 1.749 0.005 1 2 . . . . 145 R HB3 . 16483 1 750 . 1 1 76 76 ARG HD2 H 1 3.133 0.005 1 2 . . . . 145 R QD . 16483 1 751 . 1 1 76 76 ARG HD3 H 1 3.133 0.005 1 2 . . . . 145 R QD . 16483 1 752 . 1 1 76 76 ARG HG2 H 1 1.649 0.005 1 2 . . . . 145 R HG2 . 16483 1 753 . 1 1 76 76 ARG HG3 H 1 1.558 0.005 1 2 . . . . 145 R HG3 . 16483 1 754 . 1 1 76 76 ARG C C 13 176.604 0.005 1 1 . . . . 145 R C . 16483 1 755 . 1 1 76 76 ARG CA C 13 56.750 0.054 4 1 . . . . 145 R CA . 16483 1 756 . 1 1 76 76 ARG CB C 13 30.542 0.013 5 1 . . . . 145 R CB . 16483 1 757 . 1 1 76 76 ARG CD C 13 43.497 0.026 2 1 . . . . 145 R CD . 16483 1 758 . 1 1 76 76 ARG CG C 13 27.395 0.027 3 1 . . . . 145 R CG . 16483 1 759 . 1 1 76 76 ARG N N 15 119.612 0.052 10 1 . . . . 145 R N . 16483 1 760 . 1 1 77 77 LYS H H 1 8.013 0.007 10 1 . . . . 146 K H . 16483 1 761 . 1 1 77 77 LYS HA H 1 4.185 0.005 1 1 . . . . 146 K HA . 16483 1 762 . 1 1 77 77 LYS HB2 H 1 1.723 0.005 1 2 . . . . 146 K HB2 . 16483 1 763 . 1 1 77 77 LYS HB3 H 1 1.672 0.005 1 2 . . . . 146 K HB3 . 16483 1 764 . 1 1 77 77 LYS HD2 H 1 1.485 0.005 1 2 . . . . 146 K HD2 . 16483 1 765 . 1 1 77 77 LYS HD3 H 1 1.423 0.005 1 2 . . . . 146 K HD3 . 16483 1 766 . 1 1 77 77 LYS HE2 H 1 2.585 0.005 1 2 . . . . 146 K HE2 . 16483 1 767 . 1 1 77 77 LYS HE3 H 1 2.494 0.005 1 2 . . . . 146 K HE3 . 16483 1 768 . 1 1 77 77 LYS HG2 H 1 1.350 0.005 1 2 . . . . 146 K HG2 . 16483 1 769 . 1 1 77 77 LYS HG3 H 1 1.226 0.005 1 2 . . . . 146 K HG3 . 16483 1 770 . 1 1 77 77 LYS C C 13 176.412 0.005 1 1 . . . . 146 K C . 16483 1 771 . 1 1 77 77 LYS CA C 13 56.786 0.043 4 1 . . . . 146 K CA . 16483 1 772 . 1 1 77 77 LYS CB C 13 32.986 0.021 6 1 . . . . 146 K CB . 16483 1 773 . 1 1 77 77 LYS CD C 13 29.157 0.049 3 1 . . . . 146 K CD . 16483 1 774 . 1 1 77 77 LYS CE C 13 41.560 0.072 3 1 . . . . 146 K CE . 16483 1 775 . 1 1 77 77 LYS CG C 13 24.934 0.014 3 1 . . . . 146 K CG . 16483 1 776 . 1 1 77 77 LYS N N 15 120.621 0.038 10 1 . . . . 146 K N . 16483 1 777 . 1 1 78 78 ARG H H 1 8.109 0.004 12 1 . . . . 147 R H . 16483 1 778 . 1 1 78 78 ARG HA H 1 4.279 0.005 1 1 . . . . 147 R HA . 16483 1 779 . 1 1 78 78 ARG HB2 H 1 1.830 0.005 1 2 . . . . 147 R HB2 . 16483 1 780 . 1 1 78 78 ARG HB3 H 1 1.736 0.005 1 2 . . . . 147 R HB3 . 16483 1 781 . 1 1 78 78 ARG HD2 H 1 3.138 0.005 1 2 . . . . 147 R QD . 16483 1 782 . 1 1 78 78 ARG HD3 H 1 3.138 0.005 1 2 . . . . 147 R QD . 16483 1 783 . 1 1 78 78 ARG HG2 H 1 1.570 0.005 1 2 . . . . 147 R QG . 16483 1 784 . 1 1 78 78 ARG HG3 H 1 1.570 0.005 1 2 . . . . 147 R QG . 16483 1 785 . 1 1 78 78 ARG C C 13 175.919 0.005 1 1 . . . . 147 R C . 16483 1 786 . 1 1 78 78 ARG CA C 13 56.282 0.040 5 1 . . . . 147 R CA . 16483 1 787 . 1 1 78 78 ARG CB C 13 30.826 0.035 6 1 . . . . 147 R CB . 16483 1 788 . 1 1 78 78 ARG CD C 13 43.493 0.030 2 1 . . . . 147 R CD . 16483 1 789 . 1 1 78 78 ARG CG C 13 27.217 0.019 2 1 . . . . 147 R CG . 16483 1 790 . 1 1 78 78 ARG N N 15 120.554 0.031 12 1 . . . . 147 R N . 16483 1 791 . 1 1 79 79 LEU H H 1 8.206 0.003 12 1 . . . . 148 L H . 16483 1 792 . 1 1 79 79 LEU HA H 1 4.327 0.005 1 1 . . . . 148 L HA . 16483 1 793 . 1 1 79 79 LEU HB2 H 1 1.591 0.005 1 2 . . . . 148 L QB . 16483 1 794 . 1 1 79 79 LEU HB3 H 1 1.591 0.005 1 2 . . . . 148 L QB . 16483 1 795 . 1 1 79 79 LEU HD11 H 1 0.811 0.005 1 2 . . . . 148 L MD1 . 16483 1 796 . 1 1 79 79 LEU HD12 H 1 0.811 0.005 1 2 . . . . 148 L MD1 . 16483 1 797 . 1 1 79 79 LEU HD13 H 1 0.811 0.005 1 2 . . . . 148 L MD1 . 16483 1 798 . 1 1 79 79 LEU HD21 H 1 0.866 0.005 1 2 . . . . 148 L MD2 . 16483 1 799 . 1 1 79 79 LEU HD22 H 1 0.866 0.005 1 2 . . . . 148 L MD2 . 16483 1 800 . 1 1 79 79 LEU HD23 H 1 0.866 0.005 1 2 . . . . 148 L MD2 . 16483 1 801 . 1 1 79 79 LEU HG H 1 1.539 0.005 1 1 . . . . 148 L HG . 16483 1 802 . 1 1 79 79 LEU C C 13 176.069 0.005 1 1 . . . . 148 L C . 16483 1 803 . 1 1 79 79 LEU CA C 13 55.193 0.008 5 1 . . . . 148 L CA . 16483 1 804 . 1 1 79 79 LEU CB C 13 42.287 0.028 5 1 . . . . 148 L CB . 16483 1 805 . 1 1 79 79 LEU CD1 C 13 23.419 0.023 2 2 . . . . 148 L CD1 . 16483 1 806 . 1 1 79 79 LEU CD2 C 13 25.159 0.004 2 2 . . . . 148 L CD2 . 16483 1 807 . 1 1 79 79 LEU CG C 13 26.840 0.069 2 1 . . . . 148 L CG . 16483 1 808 . 1 1 79 79 LEU N N 15 122.906 0.026 12 1 . . . . 148 L N . 16483 1 809 . 1 1 80 80 LEU H H 1 7.676 0.002 13 1 . . . . 149 L H . 16483 1 810 . 1 1 80 80 LEU HA H 1 4.132 0.005 1 1 . . . . 149 L HA . 16483 1 811 . 1 1 80 80 LEU HB2 H 1 1.537 0.005 1 2 . . . . 149 L QB . 16483 1 812 . 1 1 80 80 LEU HB3 H 1 1.537 0.005 1 2 . . . . 149 L QB . 16483 1 813 . 1 1 80 80 LEU HD11 H 1 0.806 0.005 1 2 . . . . 149 L MD1 . 16483 1 814 . 1 1 80 80 LEU HD12 H 1 0.806 0.005 1 2 . . . . 149 L MD1 . 16483 1 815 . 1 1 80 80 LEU HD13 H 1 0.806 0.005 1 2 . . . . 149 L MD1 . 16483 1 816 . 1 1 80 80 LEU HD21 H 1 0.849 0.005 1 2 . . . . 149 L MD2 . 16483 1 817 . 1 1 80 80 LEU HD22 H 1 0.849 0.005 1 2 . . . . 149 L MD2 . 16483 1 818 . 1 1 80 80 LEU HD23 H 1 0.849 0.005 1 2 . . . . 149 L MD2 . 16483 1 819 . 1 1 80 80 LEU HG H 1 1.545 0.005 1 1 . . . . 149 L HG . 16483 1 820 . 1 1 80 80 LEU CA C 13 56.679 0.015 2 1 . . . . 149 L CA . 16483 1 821 . 1 1 80 80 LEU CB C 13 43.523 0.010 2 1 . . . . 149 L CB . 16483 1 822 . 1 1 80 80 LEU CD1 C 13 23.802 0.005 1 2 . . . . 149 L CD1 . 16483 1 823 . 1 1 80 80 LEU CD2 C 13 25.308 0.005 1 2 . . . . 149 L CD2 . 16483 1 824 . 1 1 80 80 LEU CG C 13 27.257 0.005 1 1 . . . . 149 L CG . 16483 1 825 . 1 1 80 80 LEU N N 15 127.363 0.013 13 1 . . . . 149 L N . 16483 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 16483 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'These chemical shifts are for isolated apoE130-149 peptide with extra GSY at N terminus' _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 10 '2D 1H-15N HSQC' . . . 16483 2 11 '2D 1H-13C HSQC' . . . 16483 2 12 '3D CBCA(CO)NH' . . . 16483 2 13 '3D HNCO' . . . 16483 2 14 '3D HCCH-COSY' . . . 16483 2 15 '2D 1H-15N HSQC' . . . 16483 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 1 1 GLY HA2 H 1 3.756 0.005 . 2 . . . . 127 G QA . 16483 2 2 . 2 2 1 1 GLY HA3 H 1 3.756 0.005 . 2 . . . . 127 G QA . 16483 2 3 . 2 2 1 1 GLY CA C 13 44.166 0.005 . 1 . . . . 127 G CA . 16483 2 4 . 2 2 2 2 SER HA H 1 4.502 0.002 . 1 . . . . 128 S HA . 16483 2 5 . 2 2 2 2 SER HB2 H 1 3.883 0.005 . 2 . . . . 128 S HB2 . 16483 2 6 . 2 2 2 2 SER HB3 H 1 3.836 0.002 . 2 . . . . 128 S HB3 . 16483 2 7 . 2 2 2 2 SER CA C 13 58.148 0.019 . 1 . . . . 128 S CA . 16483 2 8 . 2 2 2 2 SER CB C 13 64.047 0.009 . 1 . . . . 128 S CB . 16483 2 9 . 2 2 3 3 TYR HA H 1 4.595 0.005 . 1 . . . . 129 Y HA . 16483 2 10 . 2 2 3 3 TYR HB2 H 1 3.067 0.005 . 2 . . . . 129 Y QB . 16483 2 11 . 2 2 3 3 TYR HB3 H 1 3.067 0.005 . 2 . . . . 129 Y QB . 16483 2 12 . 2 2 3 3 TYR HD1 H 1 7.128 0.005 . 3 . . . . 129 Y QD . 16483 2 13 . 2 2 3 3 TYR HD2 H 1 7.128 0.005 . 3 . . . . 129 Y QD . 16483 2 14 . 2 2 3 3 TYR HE1 H 1 6.819 0.005 . 3 . . . . 129 Y QE . 16483 2 15 . 2 2 3 3 TYR HE2 H 1 6.819 0.005 . 3 . . . . 129 Y QE . 16483 2 16 . 2 2 3 3 TYR C C 13 176.445 0.014 . 1 . . . . 129 Y C . 16483 2 17 . 2 2 3 3 TYR CA C 13 58.921 0.016 . 1 . . . . 129 Y CA . 16483 2 18 . 2 2 3 3 TYR CB C 13 38.682 0.085 . 1 . . . . 129 Y CB . 16483 2 19 . 2 2 3 3 TYR CD1 C 13 133.261 0.020 . 3 . . . . 129 Y CD1 . 16483 2 20 . 2 2 3 3 TYR CE1 C 13 118.266 0.020 . 3 . . . . 129 Y CE1 . 16483 2 21 . 2 2 4 4 THR H H 1 7.933 0.002 . 1 . . . . 130 T H . 16483 2 22 . 2 2 4 4 THR HA H 1 4.129 0.002 . 1 . . . . 130 T HA . 16483 2 23 . 2 2 4 4 THR HB H 1 4.199 0.001 . 1 . . . . 130 T HB . 16483 2 24 . 2 2 4 4 THR HG21 H 1 1.200 0.005 . 1 . . . . 130 T MG . 16483 2 25 . 2 2 4 4 THR HG22 H 1 1.200 0.005 . 1 . . . . 130 T MG . 16483 2 26 . 2 2 4 4 THR HG23 H 1 1.200 0.005 . 1 . . . . 130 T MG . 16483 2 27 . 2 2 4 4 THR C C 13 175.127 0.004 . 1 . . . . 130 T C . 16483 2 28 . 2 2 4 4 THR CA C 13 62.967 0.018 . 1 . . . . 130 T CA . 16483 2 29 . 2 2 4 4 THR CB C 13 69.604 0.034 . 1 . . . . 130 T CB . 16483 2 30 . 2 2 4 4 THR CG2 C 13 21.807 0.023 . 1 . . . . 130 T CG2 . 16483 2 31 . 2 2 4 4 THR N N 15 114.360 0.005 . 1 . . . . 130 T N . 16483 2 32 . 2 2 5 5 GLU H H 1 8.191 0.005 . 1 . . . . 131 E H . 16483 2 33 . 2 2 5 5 GLU HA H 1 4.173 0.005 . 1 . . . . 131 E HA . 16483 2 34 . 2 2 5 5 GLU HB2 H 1 2.025 0.005 . 2 . . . . 131 E QB . 16483 2 35 . 2 2 5 5 GLU HB3 H 1 2.025 0.005 . 2 . . . . 131 E QB . 16483 2 36 . 2 2 5 5 GLU HG2 H 1 2.282 0.005 . 2 . . . . 131 E QG . 16483 2 37 . 2 2 5 5 GLU HG3 H 1 2.282 0.005 . 2 . . . . 131 E QG . 16483 2 38 . 2 2 5 5 GLU C C 13 177.254 0.002 . 1 . . . . 131 E C . 16483 2 39 . 2 2 5 5 GLU CA C 13 57.780 0.017 . 1 . . . . 131 E CA . 16483 2 40 . 2 2 5 5 GLU CB C 13 29.937 0.023 . 1 . . . . 131 E CB . 16483 2 41 . 2 2 5 5 GLU CG C 13 36.236 0.028 . 1 . . . . 131 E CG . 16483 2 42 . 2 2 5 5 GLU N N 15 122.429 0.007 . 1 . . . . 131 E N . 16483 2 43 . 2 2 6 6 GLU H H 1 8.305 0.005 . 1 . . . . 132 E H . 16483 2 44 . 2 2 6 6 GLU HA H 1 4.123 0.005 . 1 . . . . 132 E HA . 16483 2 45 . 2 2 6 6 GLU HB2 H 1 2.004 0.005 . 2 . . . . 132 E QB . 16483 2 46 . 2 2 6 6 GLU HB3 H 1 2.004 0.005 . 2 . . . . 132 E QB . 16483 2 47 . 2 2 6 6 GLU HG2 H 1 2.305 0.005 . 2 . . . . 132 E HG2 . 16483 2 48 . 2 2 6 6 GLU HG3 H 1 2.238 0.005 . 2 . . . . 132 E HG3 . 16483 2 49 . 2 2 6 6 GLU C C 13 177.662 0.023 . 1 . . . . 132 E C . 16483 2 50 . 2 2 6 6 GLU CA C 13 57.922 0.023 . 1 . . . . 132 E CA . 16483 2 51 . 2 2 6 6 GLU CB C 13 29.726 0.023 . 1 . . . . 132 E CB . 16483 2 52 . 2 2 6 6 GLU CG C 13 36.393 0.023 . 1 . . . . 132 E CG . 16483 2 53 . 2 2 6 6 GLU N N 15 120.275 0.004 . 1 . . . . 132 E N . 16483 2 54 . 2 2 7 7 LEU H H 1 8.034 0.005 . 1 . . . . 133 L H . 16483 2 55 . 2 2 7 7 LEU HA H 1 4.145 0.005 . 1 . . . . 133 L HA . 16483 2 56 . 2 2 7 7 LEU HB2 H 1 1.599 0.005 . 2 . . . . 133 L QB . 16483 2 57 . 2 2 7 7 LEU HB3 H 1 1.599 0.005 . 2 . . . . 133 L QB . 16483 2 58 . 2 2 7 7 LEU HD11 H 1 0.843 0.005 . 2 . . . . 133 L MD1 . 16483 2 59 . 2 2 7 7 LEU HD12 H 1 0.843 0.005 . 2 . . . . 133 L MD1 . 16483 2 60 . 2 2 7 7 LEU HD13 H 1 0.843 0.005 . 2 . . . . 133 L MD1 . 16483 2 61 . 2 2 7 7 LEU HD21 H 1 0.884 0.005 . 2 . . . . 133 L MD2 . 16483 2 62 . 2 2 7 7 LEU HD22 H 1 0.884 0.005 . 2 . . . . 133 L MD2 . 16483 2 63 . 2 2 7 7 LEU HD23 H 1 0.884 0.005 . 2 . . . . 133 L MD2 . 16483 2 64 . 2 2 7 7 LEU C C 13 178.026 0.026 . 1 . . . . 133 L C . 16483 2 65 . 2 2 7 7 LEU CA C 13 56.600 0.019 . 1 . . . . 133 L CA . 16483 2 66 . 2 2 7 7 LEU CB C 13 42.011 0.010 . 1 . . . . 133 L CB . 16483 2 67 . 2 2 7 7 LEU CD1 C 13 23.869 0.025 . 2 . . . . 133 L CD1 . 16483 2 68 . 2 2 7 7 LEU CD2 C 13 24.615 0.013 . 2 . . . . 133 L CD2 . 16483 2 69 . 2 2 7 7 LEU CG C 13 26.960 0.020 . 1 . . . . 133 L CG . 16483 2 70 . 2 2 7 7 LEU N N 15 121.231 0.022 . 1 . . . . 133 L N . 16483 2 71 . 2 2 8 8 ARG H H 1 8.066 0.005 . 1 . . . . 134 R H . 16483 2 72 . 2 2 8 8 ARG HA H 1 4.129 0.005 . 1 . . . . 134 R HA . 16483 2 73 . 2 2 8 8 ARG HB2 H 1 1.875 0.005 . 2 . . . . 134 R QB . 16483 2 74 . 2 2 8 8 ARG HB3 H 1 1.875 0.005 . 2 . . . . 134 R QB . 16483 2 75 . 2 2 8 8 ARG HD2 H 1 3.184 0.005 . 2 . . . . 134 R QD . 16483 2 76 . 2 2 8 8 ARG HD3 H 1 3.184 0.005 . 2 . . . . 134 R QD . 16483 2 77 . 2 2 8 8 ARG C C 13 177.749 0.022 . 1 . . . . 134 R C . 16483 2 78 . 2 2 8 8 ARG CA C 13 57.940 0.007 . 1 . . . . 134 R CA . 16483 2 79 . 2 2 8 8 ARG CB C 13 30.316 0.041 . 1 . . . . 134 R CB . 16483 2 80 . 2 2 8 8 ARG CD C 13 43.331 0.011 . 1 . . . . 134 R CD . 16483 2 81 . 2 2 8 8 ARG CG C 13 27.376 0.020 . 1 . . . . 134 R CG . 16483 2 82 . 2 2 8 8 ARG N N 15 119.541 0.010 . 1 . . . . 134 R N . 16483 2 83 . 2 2 9 9 VAL H H 1 7.888 0.005 . 1 . . . . 135 V H . 16483 2 84 . 2 2 9 9 VAL HA H 1 3.925 0.005 . 1 . . . . 135 V HA . 16483 2 85 . 2 2 9 9 VAL HB H 1 2.107 0.005 . 1 . . . . 135 V HB . 16483 2 86 . 2 2 9 9 VAL HG11 H 1 0.989 0.005 . 2 . . . . 135 V MG1 . 16483 2 87 . 2 2 9 9 VAL HG12 H 1 0.989 0.005 . 2 . . . . 135 V MG1 . 16483 2 88 . 2 2 9 9 VAL HG13 H 1 0.989 0.005 . 2 . . . . 135 V MG1 . 16483 2 89 . 2 2 9 9 VAL HG21 H 1 0.931 0.005 . 2 . . . . 135 V MG2 . 16483 2 90 . 2 2 9 9 VAL HG22 H 1 0.931 0.005 . 2 . . . . 135 V MG2 . 16483 2 91 . 2 2 9 9 VAL HG23 H 1 0.931 0.005 . 2 . . . . 135 V MG2 . 16483 2 92 . 2 2 9 9 VAL C C 13 177.245 0.023 . 1 . . . . 135 V C . 16483 2 93 . 2 2 9 9 VAL CA C 13 64.025 0.029 . 1 . . . . 135 V CA . 16483 2 94 . 2 2 9 9 VAL CB C 13 32.339 0.038 . 1 . . . . 135 V CB . 16483 2 95 . 2 2 9 9 VAL CG1 C 13 21.441 0.020 . 2 . . . . 135 V CG1 . 16483 2 96 . 2 2 9 9 VAL CG2 C 13 21.153 0.020 . 2 . . . . 135 V CG2 . 16483 2 97 . 2 2 9 9 VAL N N 15 119.007 0.007 . 1 . . . . 135 V N . 16483 2 98 . 2 2 10 10 ARG H H 1 8.135 0.005 . 1 . . . . 136 R H . 16483 2 99 . 2 2 10 10 ARG HA H 1 4.239 0.005 . 1 . . . . 136 R HA . 16483 2 100 . 2 2 10 10 ARG HB2 H 1 1.863 0.005 . 2 . . . . 136 R QB . 16483 2 101 . 2 2 10 10 ARG HB3 H 1 1.863 0.005 . 2 . . . . 136 R QB . 16483 2 102 . 2 2 10 10 ARG HD2 H 1 3.172 0.005 . 2 . . . . 136 R QD . 16483 2 103 . 2 2 10 10 ARG HD3 H 1 3.172 0.005 . 2 . . . . 136 R QD . 16483 2 104 . 2 2 10 10 ARG C C 13 177.527 0.013 . 1 . . . . 136 R C . 16483 2 105 . 2 2 10 10 ARG CA C 13 57.520 0.053 . 1 . . . . 136 R CA . 16483 2 106 . 2 2 10 10 ARG CB C 13 30.548 0.039 . 1 . . . . 136 R CB . 16483 2 107 . 2 2 10 10 ARG CD C 13 43.555 0.023 . 1 . . . . 136 R CD . 16483 2 108 . 2 2 10 10 ARG CG C 13 27.392 0.020 . 1 . . . . 136 R CG . 16483 2 109 . 2 2 10 10 ARG N N 15 122.489 0.005 . 1 . . . . 136 R N . 16483 2 110 . 2 2 11 11 LEU H H 1 8.220 0.005 . 1 . . . . 137 L H . 16483 2 111 . 2 2 11 11 LEU HA H 1 4.267 0.005 . 1 . . . . 137 L HA . 16483 2 112 . 2 2 11 11 LEU HB2 H 1 1.634 0.005 . 2 . . . . 137 L QB . 16483 2 113 . 2 2 11 11 LEU HB3 H 1 1.634 0.005 . 2 . . . . 137 L QB . 16483 2 114 . 2 2 11 11 LEU HD11 H 1 0.851 0.005 . 2 . . . . 137 L MD1 . 16483 2 115 . 2 2 11 11 LEU HD12 H 1 0.851 0.005 . 2 . . . . 137 L MD1 . 16483 2 116 . 2 2 11 11 LEU HD13 H 1 0.851 0.005 . 2 . . . . 137 L MD1 . 16483 2 117 . 2 2 11 11 LEU HD21 H 1 0.893 0.005 . 2 . . . . 137 L MD2 . 16483 2 118 . 2 2 11 11 LEU HD22 H 1 0.893 0.005 . 2 . . . . 137 L MD2 . 16483 2 119 . 2 2 11 11 LEU HD23 H 1 0.893 0.005 . 2 . . . . 137 L MD2 . 16483 2 120 . 2 2 11 11 LEU C C 13 177.886 0.021 . 1 . . . . 137 L C . 16483 2 121 . 2 2 11 11 LEU CA C 13 56.045 0.028 . 1 . . . . 137 L CA . 16483 2 122 . 2 2 11 11 LEU CB C 13 42.197 0.031 . 1 . . . . 137 L CB . 16483 2 123 . 2 2 11 11 LEU CD1 C 13 23.458 0.028 . 2 . . . . 137 L CD1 . 16483 2 124 . 2 2 11 11 LEU CD2 C 13 24.889 0.023 . 2 . . . . 137 L CD2 . 16483 2 125 . 2 2 11 11 LEU CG C 13 26.840 0.020 . 1 . . . . 137 L CG . 16483 2 126 . 2 2 11 11 LEU N N 15 121.382 0.021 . 1 . . . . 137 L N . 16483 2 127 . 2 2 12 12 ALA H H 1 8.101 0.005 . 1 . . . . 138 A H . 16483 2 128 . 2 2 12 12 ALA HA H 1 4.250 0.005 . 1 . . . . 138 A HA . 16483 2 129 . 2 2 12 12 ALA HB1 H 1 1.446 0.005 . 1 . . . . 138 A MB . 16483 2 130 . 2 2 12 12 ALA HB2 H 1 1.446 0.005 . 1 . . . . 138 A MB . 16483 2 131 . 2 2 12 12 ALA HB3 H 1 1.446 0.005 . 1 . . . . 138 A MB . 16483 2 132 . 2 2 12 12 ALA CA C 13 53.698 0.020 . 1 . . . . 138 A CA . 16483 2 133 . 2 2 12 12 ALA CB C 13 18.765 0.020 . 1 . . . . 138 A CB . 16483 2 134 . 2 2 12 12 ALA N N 15 122.649 0.010 . 1 . . . . 138 A N . 16483 2 135 . 2 2 13 13 SER H H 1 8.205 0.006 . 1 . . . . 139 S H . 16483 2 136 . 2 2 13 13 SER HA H 1 4.239 0.005 . 1 . . . . 139 S HA . 16483 2 137 . 2 2 13 13 SER HB2 H 1 3.960 0.005 . 2 . . . . 139 S HB2 . 16483 2 138 . 2 2 13 13 SER HB3 H 1 3.915 0.005 . 2 . . . . 139 S HB3 . 16483 2 139 . 2 2 13 13 SER CA C 13 60.163 0.032 . 1 . . . . 139 S CA . 16483 2 140 . 2 2 13 13 SER CB C 13 63.225 0.027 . 1 . . . . 139 S CB . 16483 2 141 . 2 2 13 13 SER N N 15 113.685 0.028 . 1 . . . . 139 S N . 16483 2 142 . 2 2 14 14 HIS HA H 1 4.519 0.005 . 1 . . . . 140 H HA . 16483 2 143 . 2 2 14 14 HIS HB2 H 1 3.172 0.005 . 2 . . . . 140 H QB . 16483 2 144 . 2 2 14 14 HIS HB3 H 1 3.172 0.005 . 2 . . . . 140 H QB . 16483 2 145 . 2 2 14 14 HIS HD2 H 1 6.946 0.005 . 1 . . . . 140 H HD2 . 16483 2 146 . 2 2 14 14 HIS HE1 H 1 7.732 0.005 . 1 . . . . 140 H HE1 . 16483 2 147 . 2 2 14 14 HIS C C 13 176.407 0.023 . 1 . . . . 140 H C . 16483 2 148 . 2 2 14 14 HIS CA C 13 57.918 0.012 . 1 . . . . 140 H CA . 16483 2 149 . 2 2 14 14 HIS CB C 13 30.749 0.103 . 1 . . . . 140 H CB . 16483 2 150 . 2 2 14 14 HIS CD2 C 13 119.230 0.040 . 1 . . . . 140 H CD2 . 16483 2 151 . 2 2 14 14 HIS CE1 C 13 138.932 0.040 . 1 . . . . 140 H CE1 . 16483 2 152 . 2 2 15 15 LEU H H 1 7.836 0.005 . 1 . . . . 141 L H . 16483 2 153 . 2 2 15 15 LEU HA H 1 4.169 0.005 . 1 . . . . 141 L HA . 16483 2 154 . 2 2 15 15 LEU HB2 H 1 1.691 0.005 . 2 . . . . 141 L HB2 . 16483 2 155 . 2 2 15 15 LEU HB3 H 1 1.532 0.005 . 2 . . . . 141 L HB3 . 16483 2 156 . 2 2 15 15 LEU HD11 H 1 0.840 0.005 . 2 . . . . 141 L MD1 . 16483 2 157 . 2 2 15 15 LEU HD12 H 1 0.840 0.005 . 2 . . . . 141 L MD1 . 16483 2 158 . 2 2 15 15 LEU HD13 H 1 0.840 0.005 . 2 . . . . 141 L MD1 . 16483 2 159 . 2 2 15 15 LEU HD21 H 1 0.901 0.005 . 2 . . . . 141 L MD2 . 16483 2 160 . 2 2 15 15 LEU HD22 H 1 0.901 0.005 . 2 . . . . 141 L MD2 . 16483 2 161 . 2 2 15 15 LEU HD23 H 1 0.901 0.005 . 2 . . . . 141 L MD2 . 16483 2 162 . 2 2 15 15 LEU HG H 1 1.420 0.005 . 1 . . . . 141 L HG . 16483 2 163 . 2 2 15 15 LEU C C 13 178.142 0.023 . 1 . . . . 141 L C . 16483 2 164 . 2 2 15 15 LEU CA C 13 56.064 0.023 . 1 . . . . 141 L CA . 16483 2 165 . 2 2 15 15 LEU CB C 13 41.916 0.031 . 1 . . . . 141 L CB . 16483 2 166 . 2 2 15 15 LEU CD1 C 13 23.117 0.018 . 2 . . . . 141 L CD1 . 16483 2 167 . 2 2 15 15 LEU CD2 C 13 25.160 0.032 . 2 . . . . 141 L CD2 . 16483 2 168 . 2 2 15 15 LEU CG C 13 26.736 0.058 . 1 . . . . 141 L CG . 16483 2 169 . 2 2 15 15 LEU N N 15 119.936 0.005 . 1 . . . . 141 L N . 16483 2 170 . 2 2 16 16 ARG H H 1 7.927 0.005 . 1 . . . . 142 R H . 16483 2 171 . 2 2 16 16 ARG HA H 1 4.178 0.005 . 1 . . . . 142 R HA . 16483 2 172 . 2 2 16 16 ARG HB2 H 1 1.852 0.005 . 2 . . . . 142 R QB . 16483 2 173 . 2 2 16 16 ARG HB3 H 1 1.852 0.005 . 2 . . . . 142 R QB . 16483 2 174 . 2 2 16 16 ARG C C 13 177.026 0.012 . 1 . . . . 142 R C . 16483 2 175 . 2 2 16 16 ARG CA C 13 57.384 0.020 . 1 . . . . 142 R CA . 16483 2 176 . 2 2 16 16 ARG CB C 13 30.504 0.043 . 1 . . . . 142 R CB . 16483 2 177 . 2 2 16 16 ARG CD C 13 43.542 0.020 . 1 . . . . 142 R CD . 16483 2 178 . 2 2 16 16 ARG CG C 13 27.486 0.020 . 1 . . . . 142 R CG . 16483 2 179 . 2 2 16 16 ARG N N 15 119.352 0.004 . 1 . . . . 142 R N . 16483 2 180 . 2 2 17 17 LYS H H 1 7.968 0.005 . 1 . . . . 143 K H . 16483 2 181 . 2 2 17 17 LYS HA H 1 4.217 0.005 . 1 . . . . 143 K HA . 16483 2 182 . 2 2 17 17 LYS HB2 H 1 1.838 0.005 . 2 . . . . 143 K HB2 . 16483 2 183 . 2 2 17 17 LYS HB3 H 1 1.816 0.005 . 2 . . . . 143 K HB3 . 16483 2 184 . 2 2 17 17 LYS HD2 H 1 1.688 0.005 . 2 . . . . 143 K QD . 16483 2 185 . 2 2 17 17 LYS HD3 H 1 1.688 0.005 . 2 . . . . 143 K QD . 16483 2 186 . 2 2 17 17 LYS HE2 H 1 2.995 0.005 . 2 . . . . 143 K QE . 16483 2 187 . 2 2 17 17 LYS HE3 H 1 2.995 0.005 . 2 . . . . 143 K QE . 16483 2 188 . 2 2 17 17 LYS HG2 H 1 1.493 0.005 . 2 . . . . 143 K HG2 . 16483 2 189 . 2 2 17 17 LYS HG3 H 1 1.404 0.005 . 2 . . . . 143 K HG3 . 16483 2 190 . 2 2 17 17 LYS C C 13 177.022 0.026 . 1 . . . . 143 K C . 16483 2 191 . 2 2 17 17 LYS CA C 13 57.108 0.018 . 1 . . . . 143 K CA . 16483 2 192 . 2 2 17 17 LYS CB C 13 32.739 0.008 . 1 . . . . 143 K CB . 16483 2 193 . 2 2 17 17 LYS CD C 13 29.284 0.005 . 1 . . . . 143 K CD . 16483 2 194 . 2 2 17 17 LYS CE C 13 42.203 0.031 . 1 . . . . 143 K CE . 16483 2 195 . 2 2 17 17 LYS CG C 13 25.009 0.014 . 1 . . . . 143 K CG . 16483 2 196 . 2 2 17 17 LYS N N 15 120.082 0.007 . 1 . . . . 143 K N . 16483 2 197 . 2 2 18 18 LEU H H 1 7.953 0.002 . 1 . . . . 144 L H . 16483 2 198 . 2 2 18 18 LEU HA H 1 4.265 0.005 . 1 . . . . 144 L HA . 16483 2 199 . 2 2 18 18 LEU HB2 H 1 1.660 0.005 . 2 . . . . 144 L HB2 . 16483 2 200 . 2 2 18 18 LEU HB3 H 1 1.573 0.005 . 2 . . . . 144 L HB3 . 16483 2 201 . 2 2 18 18 LEU HD11 H 1 0.851 0.005 . 2 . . . . 144 L MD1 . 16483 2 202 . 2 2 18 18 LEU HD12 H 1 0.851 0.005 . 2 . . . . 144 L MD1 . 16483 2 203 . 2 2 18 18 LEU HD13 H 1 0.851 0.005 . 2 . . . . 144 L MD1 . 16483 2 204 . 2 2 18 18 LEU HD21 H 1 0.891 0.005 . 2 . . . . 144 L MD2 . 16483 2 205 . 2 2 18 18 LEU HD22 H 1 0.891 0.005 . 2 . . . . 144 L MD2 . 16483 2 206 . 2 2 18 18 LEU HD23 H 1 0.891 0.005 . 2 . . . . 144 L MD2 . 16483 2 207 . 2 2 18 18 LEU C C 13 177.558 0.019 . 1 . . . . 144 L C . 16483 2 208 . 2 2 18 18 LEU CA C 13 55.577 0.010 . 1 . . . . 144 L CA . 16483 2 209 . 2 2 18 18 LEU CB C 13 42.343 0.014 . 1 . . . . 144 L CB . 16483 2 210 . 2 2 18 18 LEU CD1 C 13 23.468 0.023 . 2 . . . . 144 L CD1 . 16483 2 211 . 2 2 18 18 LEU CD2 C 13 24.952 0.026 . 2 . . . . 144 L CD2 . 16483 2 212 . 2 2 18 18 LEU CG C 13 26.957 0.020 . 1 . . . . 144 L CG . 16483 2 213 . 2 2 18 18 LEU N N 15 121.330 0.004 . 1 . . . . 144 L N . 16483 2 214 . 2 2 19 19 ARG H H 1 8.104 0.003 . 1 . . . . 145 R H . 16483 2 215 . 2 2 19 19 ARG HA H 1 4.275 0.005 . 1 . . . . 145 R HA . 16483 2 216 . 2 2 19 19 ARG HB2 H 1 1.799 0.005 . 2 . . . . 145 R QB . 16483 2 217 . 2 2 19 19 ARG HB3 H 1 1.799 0.005 . 2 . . . . 145 R QB . 16483 2 218 . 2 2 19 19 ARG HD2 H 1 3.212 0.005 . 2 . . . . 145 R QD . 16483 2 219 . 2 2 19 19 ARG HD3 H 1 3.212 0.005 . 2 . . . . 145 R QD . 16483 2 220 . 2 2 19 19 ARG C C 13 176.326 0.020 . 1 . . . . 145 R C . 16483 2 221 . 2 2 19 19 ARG CA C 13 56.388 0.013 . 1 . . . . 145 R CA . 16483 2 222 . 2 2 19 19 ARG CB C 13 30.666 0.018 . 1 . . . . 145 R CB . 16483 2 223 . 2 2 19 19 ARG CD C 13 43.516 0.014 . 1 . . . . 145 R CD . 16483 2 224 . 2 2 19 19 ARG CG C 13 27.247 0.020 . 1 . . . . 145 R CG . 16483 2 225 . 2 2 19 19 ARG N N 15 120.507 0.014 . 1 . . . . 145 R N . 16483 2 226 . 2 2 20 20 LYS H H 1 8.131 0.003 . 1 . . . . 146 K H . 16483 2 227 . 2 2 20 20 LYS HA H 1 4.268 0.005 . 1 . . . . 146 K HA . 16483 2 228 . 2 2 20 20 LYS HB2 H 1 1.825 0.005 . 2 . . . . 146 K HB2 . 16483 2 229 . 2 2 20 20 LYS HB3 H 1 1.765 0.005 . 2 . . . . 146 K HB3 . 16483 2 230 . 2 2 20 20 LYS HD2 H 1 1.687 0.005 . 2 . . . . 146 K QD . 16483 2 231 . 2 2 20 20 LYS HD3 H 1 1.687 0.005 . 2 . . . . 146 K QD . 16483 2 232 . 2 2 20 20 LYS HE2 H 1 2.992 0.005 . 2 . . . . 146 K QE . 16483 2 233 . 2 2 20 20 LYS HE3 H 1 2.992 0.005 . 2 . . . . 146 K QE . 16483 2 234 . 2 2 20 20 LYS HG2 H 1 1.459 0.005 . 2 . . . . 146 K HG2 . 16483 2 235 . 2 2 20 20 LYS HG3 H 1 1.414 0.005 . 2 . . . . 146 K HG3 . 16483 2 236 . 2 2 20 20 LYS C C 13 176.280 0.015 . 1 . . . . 146 K C . 16483 2 237 . 2 2 20 20 LYS CA C 13 56.435 0.047 . 1 . . . . 146 K CA . 16483 2 238 . 2 2 20 20 LYS CB C 13 33.102 0.035 . 1 . . . . 146 K CB . 16483 2 239 . 2 2 20 20 LYS CD C 13 29.118 0.008 . 1 . . . . 146 K CD . 16483 2 240 . 2 2 20 20 LYS CE C 13 42.195 0.025 . 1 . . . . 146 K CE . 16483 2 241 . 2 2 20 20 LYS CG C 13 24.845 0.006 . 1 . . . . 146 K CG . 16483 2 242 . 2 2 20 20 LYS N N 15 121.499 0.009 . 1 . . . . 146 K N . 16483 2 243 . 2 2 21 21 ARG H H 1 8.220 0.003 . 1 . . . . 147 R H . 16483 2 244 . 2 2 21 21 ARG HA H 1 4.315 0.005 . 1 . . . . 147 R HA . 16483 2 245 . 2 2 21 21 ARG HB2 H 1 1.845 0.005 . 2 . . . . 147 R HB2 . 16483 2 246 . 2 2 21 21 ARG HB3 H 1 1.782 0.005 . 2 . . . . 147 R HB3 . 16483 2 247 . 2 2 21 21 ARG HD2 H 1 3.207 0.005 . 2 . . . . 147 R QD . 16483 2 248 . 2 2 21 21 ARG HD3 H 1 3.207 0.005 . 2 . . . . 147 R QD . 16483 2 249 . 2 2 21 21 ARG C C 13 175.855 0.013 . 1 . . . . 147 R C . 16483 2 250 . 2 2 21 21 ARG CA C 13 56.203 0.027 . 1 . . . . 147 R CA . 16483 2 251 . 2 2 21 21 ARG CB C 13 30.917 0.010 . 1 . . . . 147 R CB . 16483 2 252 . 2 2 21 21 ARG CD C 13 43.517 0.014 . 1 . . . . 147 R CD . 16483 2 253 . 2 2 21 21 ARG CG C 13 27.175 0.020 . 1 . . . . 147 R CG . 16483 2 254 . 2 2 21 21 ARG N N 15 121.496 0.038 . 1 . . . . 147 R N . 16483 2 255 . 2 2 22 22 LEU H H 1 8.267 0.002 . 1 . . . . 148 L H . 16483 2 256 . 2 2 22 22 LEU HA H 1 4.364 0.005 . 1 . . . . 148 L HA . 16483 2 257 . 2 2 22 22 LEU HB2 H 1 1.631 0.005 . 2 . . . . 148 L QB . 16483 2 258 . 2 2 22 22 LEU HB3 H 1 1.631 0.005 . 2 . . . . 148 L QB . 16483 2 259 . 2 2 22 22 LEU HD11 H 1 0.861 0.005 . 2 . . . . 148 L MD1 . 16483 2 260 . 2 2 22 22 LEU HD12 H 1 0.861 0.005 . 2 . . . . 148 L MD1 . 16483 2 261 . 2 2 22 22 LEU HD13 H 1 0.861 0.005 . 2 . . . . 148 L MD1 . 16483 2 262 . 2 2 22 22 LEU HD21 H 1 0.928 0.005 . 2 . . . . 148 L MD2 . 16483 2 263 . 2 2 22 22 LEU HD22 H 1 0.928 0.005 . 2 . . . . 148 L MD2 . 16483 2 264 . 2 2 22 22 LEU HD23 H 1 0.928 0.005 . 2 . . . . 148 L MD2 . 16483 2 265 . 2 2 22 22 LEU C C 13 176.086 0.011 . 1 . . . . 148 L C . 16483 2 266 . 2 2 22 22 LEU CA C 13 55.224 0.025 . 1 . . . . 148 L CA . 16483 2 267 . 2 2 22 22 LEU CB C 13 42.226 0.031 . 1 . . . . 148 L CB . 16483 2 268 . 2 2 22 22 LEU CD1 C 13 23.431 0.015 . 2 . . . . 148 L CD1 . 16483 2 269 . 2 2 22 22 LEU CD2 C 13 25.081 0.014 . 2 . . . . 148 L CD2 . 16483 2 270 . 2 2 22 22 LEU CG C 13 26.923 0.020 . 1 . . . . 148 L CG . 16483 2 271 . 2 2 22 22 LEU N N 15 123.638 0.006 . 1 . . . . 148 L N . 16483 2 272 . 2 2 23 23 LEU H H 1 7.697 0.002 . 1 . . . . 149 L H . 16483 2 273 . 2 2 23 23 LEU HA H 1 4.180 0.005 . 1 . . . . 149 L HA . 16483 2 274 . 2 2 23 23 LEU HB2 H 1 1.577 0.005 . 2 . . . . 149 L QB . 16483 2 275 . 2 2 23 23 LEU HB3 H 1 1.577 0.005 . 2 . . . . 149 L QB . 16483 2 276 . 2 2 23 23 LEU HD11 H 1 0.856 0.005 . 2 . . . . 149 L MD1 . 16483 2 277 . 2 2 23 23 LEU HD12 H 1 0.856 0.005 . 2 . . . . 149 L MD1 . 16483 2 278 . 2 2 23 23 LEU HD13 H 1 0.856 0.005 . 2 . . . . 149 L MD1 . 16483 2 279 . 2 2 23 23 LEU HD21 H 1 0.900 0.005 . 2 . . . . 149 L MD2 . 16483 2 280 . 2 2 23 23 LEU HD22 H 1 0.900 0.005 . 2 . . . . 149 L MD2 . 16483 2 281 . 2 2 23 23 LEU HD23 H 1 0.900 0.005 . 2 . . . . 149 L MD2 . 16483 2 282 . 2 2 23 23 LEU CA C 13 56.685 0.012 . 1 . . . . 149 L CA . 16483 2 283 . 2 2 23 23 LEU CB C 13 43.512 0.024 . 1 . . . . 149 L CB . 16483 2 284 . 2 2 23 23 LEU CD1 C 13 23.746 0.020 . 2 . . . . 149 L CD1 . 16483 2 285 . 2 2 23 23 LEU CD2 C 13 25.234 0.020 . 2 . . . . 149 L CD2 . 16483 2 286 . 2 2 23 23 LEU CG C 13 27.282 0.020 . 1 . . . . 149 L CG . 16483 2 287 . 2 2 23 23 LEU N N 15 127.626 0.007 . 1 . . . . 149 L N . 16483 2 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 16483 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 1 '2D 1H-15N HSQC' . . . 16483 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 4 4 LEU H H 1 . 1 1 4 4 LEU N N 15 -0.197 0.003 . . 1 2 L H 1 2 L N 16483 1 2 . 1 1 6 6 GLY H H 1 . 1 1 6 6 GLY N N 15 0.144 0.040 . . 1 4 G H 1 4 G N 16483 1 3 . 1 1 7 7 LYS H H 1 . 1 1 7 7 LYS N N 15 0.230 0.097 . . 1 5 K H 1 5 K N 16483 1 4 . 1 1 13 13 SER H H 1 . 1 1 13 13 SER N N 15 0.586 0.003 . . 1 11 S H 1 11 S N 16483 1 5 . 1 1 14 14 PHE H H 1 . 1 1 14 14 PHE N N 15 0.769 0.017 . . 1 12 F H 1 12 F N 16483 1 6 . 1 1 15 15 SER H H 1 . 1 1 15 15 SER N N 15 0.783 0.018 . . 1 13 S H 1 13 S N 16483 1 7 . 1 1 16 16 CYS H H 1 . 1 1 16 16 CYS N N 15 0.741 0.008 . . 1 14 C H 1 14 C N 16483 1 8 . 1 1 19 19 THR H H 1 . 1 1 19 19 THR N N 15 0.708 0.011 . . 1 17 T H 1 17 T N 16483 1 9 . 1 1 21 21 VAL H H 1 . 1 1 21 21 VAL N N 15 0.755 0.098 . . 1 19 V H 1 19 V N 16483 1 10 . 1 1 22 22 CYS H H 1 . 1 1 22 22 CYS N N 15 0.777 0.002 . . 1 20 C H 1 20 C N 16483 1 11 . 1 1 23 23 VAL H H 1 . 1 1 23 23 VAL N N 15 0.732 0.052 . . 1 21 V H 1 21 V N 16483 1 12 . 1 1 25 25 GLU H H 1 . 1 1 25 25 GLU N N 15 0.745 0.069 . . 1 23 E H 1 23 E N 16483 1 13 . 1 1 26 26 ARG H H 1 . 1 1 26 26 ARG N N 15 0.768 0.011 . . 1 24 R H 1 24 R N 16483 1 14 . 1 1 27 27 TRP H H 1 . 1 1 27 27 TRP N N 15 0.779 0.002 . . 1 25 W H 1 25 W N 16483 1 15 . 1 1 28 28 LEU H H 1 . 1 1 28 28 LEU N N 15 0.774 0.007 . . 1 26 L H 1 26 L N 16483 1 16 . 1 1 29 29 CYS H H 1 . 1 1 29 29 CYS N N 15 0.726 0.026 . . 1 27 C H 1 27 C N 16483 1 17 . 1 1 30 30 ASP H H 1 . 1 1 30 30 ASP N N 15 0.738 0.012 . . 1 28 D H 1 28 D N 16483 1 18 . 1 1 31 31 GLY H H 1 . 1 1 31 31 GLY N N 15 0.745 0.027 . . 1 29 G H 1 29 G N 16483 1 19 . 1 1 32 32 ASP H H 1 . 1 1 32 32 ASP N N 15 0.748 0.011 . . 1 30 D H 1 30 D N 16483 1 20 . 1 1 34 34 ASP H H 1 . 1 1 34 34 ASP N N 15 0.724 0.007 . . 1 32 D H 1 32 D N 16483 1 21 . 1 1 35 35 CYS H H 1 . 1 1 35 35 CYS N N 15 0.724 0.014 . . 1 33 C H 1 33 C N 16483 1 22 . 1 1 37 37 ASP H H 1 . 1 1 37 37 ASP N N 15 0.732 0.009 . . 1 35 D H 1 35 D N 16483 1 23 . 1 1 38 38 GLY H H 1 . 1 1 38 38 GLY N N 15 0.750 0.000 . . 1 36 G H 1 36 G N 16483 1 24 . 1 1 39 39 ALA H H 1 . 1 1 39 39 ALA N N 15 0.747 0.006 . . 1 37 A H 1 37 A N 16483 1 25 . 1 1 40 40 ASP H H 1 . 1 1 40 40 ASP N N 15 0.751 0.008 . . 1 38 D H 1 38 D N 16483 1 26 . 1 1 41 41 GLU H H 1 . 1 1 41 41 GLU N N 15 0.732 0.003 . . 1 39 E H 1 39 E N 16483 1 27 . 1 1 42 42 SER H H 1 . 1 1 42 42 SER N N 15 0.691 0.000 . . 1 40 S H 1 40 S N 16483 1 28 . 1 1 43 43 ILE H H 1 . 1 1 43 43 ILE N N 15 0.607 0.036 . . 1 41 I H 1 41 I N 16483 1 29 . 1 1 44 44 ALA H H 1 . 1 1 44 44 ALA N N 15 0.712 0.012 . . 1 42 A H 1 42 A N 16483 1 30 . 1 1 45 45 ALA H H 1 . 1 1 45 45 ALA N N 15 0.701 0.029 . . 1 43 A H 1 43 A N 16483 1 31 . 1 1 46 46 GLY H H 1 . 1 1 46 46 GLY N N 15 0.687 0.024 . . 1 44 G H 1 44 G N 16483 1 32 . 1 1 47 47 CYS H H 1 . 1 1 47 47 CYS N N 15 0.717 0.004 . . 1 45 C H 1 45 C N 16483 1 33 . 1 1 48 48 LEU H H 1 . 1 1 48 48 LEU N N 15 0.459 0.001 . . 1 46 L H 1 46 L N 16483 1 34 . 1 1 49 49 TYR H H 1 . 1 1 49 49 TYR N N 15 0.459 0.014 . . 1 47 Y H 1 47 Y N 16483 1 35 . 1 1 62 62 GLU H H 1 . 1 1 62 62 GLU N N 15 0.354 0.023 . . 1 131 E H 1 131 E N 16483 1 36 . 1 1 63 63 GLU H H 1 . 1 1 63 63 GLU N N 15 0.402 0.001 . . 1 132 E H 1 132 E N 16483 1 37 . 1 1 64 64 LEU H H 1 . 1 1 64 64 LEU N N 15 0.436 0.002 . . 1 133 L H 1 133 L N 16483 1 38 . 1 1 65 65 ARG H H 1 . 1 1 65 65 ARG N N 15 0.469 0.033 . . 1 134 R H 1 134 R N 16483 1 39 . 1 1 66 66 VAL H H 1 . 1 1 66 66 VAL N N 15 0.496 0.006 . . 1 135 V H 1 135 V N 16483 1 40 . 1 1 67 67 ARG H H 1 . 1 1 67 67 ARG N N 15 0.511 0.004 . . 1 136 R H 1 136 R N 16483 1 41 . 1 1 72 72 LEU H H 1 . 1 1 72 72 LEU N N 15 0.535 0.047 . . 1 141 L H 1 141 L N 16483 1 42 . 1 1 73 73 ARG H H 1 . 1 1 73 73 ARG N N 15 0.545 0.036 . . 1 142 R H 1 142 R N 16483 1 43 . 1 1 74 74 LYS H H 1 . 1 1 74 74 LYS N N 15 0.526 0.071 . . 1 143 K H 1 143 K N 16483 1 44 . 1 1 75 75 LEU H H 1 . 1 1 75 75 LEU N N 15 0.506 0.045 . . 1 144 L H 1 144 L N 16483 1 45 . 1 1 77 77 LYS H H 1 . 1 1 77 77 LYS N N 15 0.478 0.068 . . 1 146 K H 1 146 K N 16483 1 46 . 1 1 79 79 LEU H H 1 . 1 1 79 79 LEU N N 15 0.166 0.009 . . 1 148 L H 1 148 L N 16483 1 47 . 1 1 80 80 LEU H H 1 . 1 1 80 80 LEU N N 15 -0.339 0.019 . . 1 149 L H 1 149 L N 16483 1 stop_ save_ save_heteronuclear_noe_list_2 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_2 _Heteronucl_NOE_list.Entry_ID 16483 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Sample_condition_list_ID 2 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details 'These values are for isolated apoE(130-149) with extra GSY at N terminus' _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 10 '2D 1H-15N HSQC' . . . 16483 2 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 2 2 4 4 THR H H 1 . 2 2 4 4 THR N N 15 -0.049 0.003 . . . 130 T H . 130 T N 16483 2 2 . 2 2 5 5 GLU H H 1 . 2 2 5 5 GLU N N 15 0.051 0.008 . . . 131 E H . 131 E N 16483 2 3 . 2 2 6 6 GLU H H 1 . 2 2 6 6 GLU N N 15 0.163 0.003 . . . 132 E H . 132 E N 16483 2 4 . 2 2 7 7 LEU H H 1 . 2 2 7 7 LEU N N 15 0.216 0.003 . . . 133 L H . 133 L N 16483 2 5 . 2 2 8 8 ARG H H 1 . 2 2 8 8 ARG N N 15 0.215 0.003 . . . 134 R H . 134 R N 16483 2 6 . 2 2 9 9 VAL H H 1 . 2 2 9 9 VAL N N 15 0.312 0.003 . . . 135 V H . 135 V N 16483 2 7 . 2 2 10 10 ARG H H 1 . 2 2 10 10 ARG N N 15 0.263 0.002 . . . 136 R H . 136 R N 16483 2 8 . 2 2 11 11 LEU H H 1 . 2 2 11 11 LEU N N 15 0.274 0.005 . . . 137 L H . 137 L N 16483 2 9 . 2 2 15 15 LEU H H 1 . 2 2 15 15 LEU N N 15 0.309 0.004 . . . 141 L H . 141 L N 16483 2 10 . 2 2 16 16 ARG H H 1 . 2 2 16 16 ARG N N 15 0.237 0.006 . . . 142 R H . 142 R N 16483 2 11 . 2 2 17 17 LYS H H 1 . 2 2 17 17 LYS N N 15 0.226 0.015 . . . 143 K H . 143 K N 16483 2 12 . 2 2 18 18 LEU H H 1 . 2 2 18 18 LEU N N 15 0.180 0.001 . . . 144 L H . 144 L N 16483 2 13 . 2 2 19 19 ARG H H 1 . 2 2 19 19 ARG N N 15 0.076 0.017 . . . 145 R H . 145 R N 16483 2 14 . 2 2 22 22 LEU H H 1 . 2 2 22 22 LEU N N 15 -0.607 0.009 . . . 148 L H . 148 L N 16483 2 15 . 2 2 23 23 LEU H H 1 . 2 2 23 23 LEU N N 15 -0.998 0.017 . . . 149 L H . 149 L N 16483 2 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 16483 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 1 '2D 1H-15N HSQC' . . . 16483 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 4 4 LEU N N 15 875.4 51.5 . . 2 L N 16483 1 2 . 1 1 6 6 GLY N N 15 809.7 164 . . 4 G N 16483 1 3 . 1 1 7 7 LYS N N 15 703.5 62 . . 5 K N 16483 1 4 . 1 1 13 13 SER N N 15 808.4 25.8 . . 11 S N 16483 1 5 . 1 1 14 14 PHE N N 15 788.2 25.2 . . 12 F N 16483 1 6 . 1 1 15 15 SER N N 15 786.5 22.9 . . 13 S N 16483 1 7 . 1 1 16 16 CYS N N 15 828.5 48.2 . . 14 C N 16483 1 8 . 1 1 19 19 THR N N 15 776.2 43.2 . . 17 T N 16483 1 9 . 1 1 21 21 VAL N N 15 701.9 57.8 . . 19 V N 16483 1 10 . 1 1 22 22 CYS N N 15 913.3 121 . . 20 C N 16483 1 11 . 1 1 23 23 VAL N N 15 876 54.4 . . 21 V N 16483 1 12 . 1 1 25 25 GLU N N 15 821.5 19 . . 23 E N 16483 1 13 . 1 1 26 26 ARG N N 15 761.3 30.6 . . 24 R N 16483 1 14 . 1 1 27 27 TRP N N 15 850.5 17 . . 25 W N 16483 1 15 . 1 1 28 28 LEU N N 15 727.5 17.9 . . 26 L N 16483 1 16 . 1 1 29 29 CYS N N 15 802 15.8 . . 27 C N 16483 1 17 . 1 1 30 30 ASP N N 15 816.4 15.6 . . 28 D N 16483 1 18 . 1 1 31 31 GLY N N 15 801.6 5.61 . . 29 G N 16483 1 19 . 1 1 32 32 ASP N N 15 812.3 11.2 . . 30 D N 16483 1 20 . 1 1 34 34 ASP N N 15 857.8 6.64 . . 32 D N 16483 1 21 . 1 1 35 35 CYS N N 15 895.9 30.7 . . 33 C N 16483 1 22 . 1 1 37 37 ASP N N 15 811.5 14.3 . . 35 D N 16483 1 23 . 1 1 38 38 GLY N N 15 829 17.1 . . 36 G N 16483 1 24 . 1 1 39 39 ALA N N 15 741.6 16.9 . . 37 A N 16483 1 25 . 1 1 40 40 ASP N N 15 774.2 18.1 . . 38 D N 16483 1 26 . 1 1 41 41 GLU N N 15 807.5 42.3 . . 39 E N 16483 1 27 . 1 1 42 42 SER N N 15 902.4 36.1 . . 40 S N 16483 1 28 . 1 1 43 43 ILE N N 15 813.1 61.7 . . 41 I N 16483 1 29 . 1 1 44 44 ALA N N 15 722.9 32.2 . . 42 A N 16483 1 30 . 1 1 45 45 ALA N N 15 842.6 12.6 . . 43 A N 16483 1 31 . 1 1 46 46 GLY N N 15 756.2 4.18 . . 44 G N 16483 1 32 . 1 1 47 47 CYS N N 15 801.4 24.8 . . 45 C N 16483 1 33 . 1 1 48 48 LEU N N 15 766.9 12.1 . . 46 L N 16483 1 34 . 1 1 49 49 TYR N N 15 793.8 43 . . 47 Y N 16483 1 35 . 1 1 62 62 GLU N N 15 734.3 24.3 . . 131 E N 16483 1 36 . 1 1 63 63 GLU N N 15 719.2 20.8 . . 132 E N 16483 1 37 . 1 1 64 64 LEU N N 15 691.3 15.8 . . 133 L N 16483 1 38 . 1 1 65 65 ARG N N 15 728.3 55.6 . . 134 R N 16483 1 39 . 1 1 66 66 VAL N N 15 704.1 18.8 . . 135 V N 16483 1 40 . 1 1 67 67 ARG N N 15 716.5 15.3 . . 136 R N 16483 1 41 . 1 1 68 68 LEU N N 15 773.8 16.9 . . 137 L N 16483 1 42 . 1 1 72 72 LEU N N 15 721.5 13.4 . . 141 L N 16483 1 43 . 1 1 74 74 LYS N N 15 762.8 49.8 . . 143 K N 16483 1 44 . 1 1 75 75 LEU N N 15 749.9 30.9 . . 144 L N 16483 1 45 . 1 1 79 79 LEU N N 15 787.6 27.1 . . 148 L N 16483 1 46 . 1 1 80 80 LEU N N 15 890.7 14.7 . . 149 L N 16483 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 16483 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method TSP _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nz _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '2D 1H-15N HSQC' . . . 16483 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 4 4 LEU N N 15 136.6 7.27 . . . . 2 L N 16483 1 2 . 1 1 6 6 GLY N N 15 143.1 15.2 . . . . 4 G N 16483 1 3 . 1 1 7 7 LYS N N 15 69.65 13 . . . . 5 K N 16483 1 4 . 1 1 13 13 SER N N 15 49.46 0.737 . . . . 11 S N 16483 1 5 . 1 1 14 14 PHE N N 15 45.96 1.5 . . . . 12 F N 16483 1 6 . 1 1 15 15 SER N N 15 43 0.885 . . . . 13 S N 16483 1 7 . 1 1 16 16 CYS N N 15 38.84 0.719 . . . . 14 C N 16483 1 8 . 1 1 19 19 THR N N 15 45.79 1.94 . . . . 17 T N 16483 1 9 . 1 1 23 23 VAL N N 15 33.02 2.43 . . . . 21 V N 16483 1 10 . 1 1 25 25 GLU N N 15 43.6 2.17 . . . . 23 E N 16483 1 11 . 1 1 26 26 ARG N N 15 34.62 1.13 . . . . 24 R N 16483 1 12 . 1 1 27 27 TRP N N 15 39.7 1.3 . . . . 25 W N 16483 1 13 . 1 1 28 28 LEU N N 15 39.34 0.846 . . . . 26 L N 16483 1 14 . 1 1 29 29 CYS N N 15 36.5 1.14 . . . . 27 C N 16483 1 15 . 1 1 30 30 ASP N N 15 41.53 1.72 . . . . 28 D N 16483 1 16 . 1 1 31 31 GLY N N 15 44.19 1.01 . . . . 29 G N 16483 1 17 . 1 1 32 32 ASP N N 15 42.73 0.98 . . . . 30 D N 16483 1 18 . 1 1 34 34 ASP N N 15 44.38 1.98 . . . . 32 D N 16483 1 19 . 1 1 35 35 CYS N N 15 40.49 1.08 . . . . 33 C N 16483 1 20 . 1 1 37 37 ASP N N 15 48.17 1.58 . . . . 35 D N 16483 1 21 . 1 1 38 38 GLY N N 15 44.89 1.44 . . . . 36 G N 16483 1 22 . 1 1 39 39 ALA N N 15 43.43 0.374 . . . . 37 A N 16483 1 23 . 1 1 40 40 ASP N N 15 45.61 1.73 . . . . 38 D N 16483 1 24 . 1 1 41 41 GLU N N 15 46.17 0.761 . . . . 39 E N 16483 1 25 . 1 1 42 42 SER N N 15 44.21 0.87 . . . . 40 S N 16483 1 26 . 1 1 43 43 ILE N N 15 42.46 0.86 . . . . 41 I N 16483 1 27 . 1 1 44 44 ALA N N 15 46.82 1.28 . . . . 42 A N 16483 1 28 . 1 1 45 45 ALA N N 15 43.24 0.727 . . . . 43 A N 16483 1 29 . 1 1 46 46 GLY N N 15 41.44 0.796 . . . . 44 G N 16483 1 30 . 1 1 47 47 CYS N N 15 39.92 1.29 . . . . 45 C N 16483 1 31 . 1 1 48 48 LEU N N 15 55.98 1.03 . . . . 46 L N 16483 1 32 . 1 1 49 49 TYR N N 15 59.33 1.24 . . . . 47 Y N 16483 1 33 . 1 1 62 62 GLU N N 15 81.9 2.02 . . . . 131 E N 16483 1 34 . 1 1 63 63 GLU N N 15 65.03 1.98 . . . . 132 E N 16483 1 35 . 1 1 64 64 LEU N N 15 57.82 1.25 . . . . 133 L N 16483 1 36 . 1 1 65 65 ARG N N 15 52.81 1.91 . . . . 134 R N 16483 1 37 . 1 1 66 66 VAL N N 15 55.31 1.22 . . . . 135 V N 16483 1 38 . 1 1 67 67 ARG N N 15 54.59 1.17 . . . . 136 R N 16483 1 39 . 1 1 68 68 LEU N N 15 132.2 9.04 . . . . 137 L N 16483 1 40 . 1 1 72 72 LEU N N 15 50.06 1.95 . . . . 141 L N 16483 1 41 . 1 1 74 74 LYS N N 15 55.01 1.2 . . . . 143 K N 16483 1 42 . 1 1 75 75 LEU N N 15 45.59 1.06 . . . . 144 L N 16483 1 43 . 1 1 79 79 LEU N N 15 57.52 2.6 . . . . 148 L N 16483 1 44 . 1 1 80 80 LEU N N 15 128.4 2.19 . . . . 149 L N 16483 1 stop_ save_