data_5534 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5534 _Entry.Title ; Global structure and dynamics of human apolipoprotein CII in complex with micelles: evidence for increased mobility of the helix involved in the activation of lipoprotein lipase ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2002-09-18 _Entry.Accession_date 2002-09-18 _Entry.Last_release_date 2003-03-14 _Entry.Original_release_date 2003-03-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _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 Janusz Zdunek . . . 5534 2 Gary Martinez . V. . 5534 3 Jurgen Schleucher . . . 5534 4 Per-Olof Lycksell . . . 5534 5 Yinliang Yin . . . 5534 6 Solveig Nilsson . . . 5534 7 Yan Shen . . . 5534 8 Gunilla Olivecrona . . . 5534 9 Sybren Wijmenga . . . 5534 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5534 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 138 5534 '13C chemical shifts' 134 5534 '15N chemical shifts' 68 5534 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-03-14 2002-09-18 original author . 5534 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5534 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22478854 _Citation.DOI . _Citation.PubMed_ID 12590574 _Citation.Full_citation . _Citation.Title ; Global Structure and Dynamics of Human Apolipoprotein CII in Complex with Micelles: Evidence for Increased Mobility of the Helix involved in the Activation of Lipoprotein Lipase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1872 _Citation.Page_last 1889 _Citation.Year 2003 _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 Janusz Zdunek . . . 5534 1 2 Gary Martinez . V. . 5534 1 3 Jurgen Schleucher . . . 5534 1 4 Per-Olof Lycksell . . . 5534 1 5 Yinliang Yin . . . 5534 1 6 Solveig Nilsson . . . 5534 1 7 Yan Shen . . . 5534 1 8 Gunilla Olivecrona . . . 5534 1 9 Sybren Wijmenga . . . 5534 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ApoCII 5534 1 LPL 5534 1 NMR 5534 1 dynamics 5534 1 'global structure' 5534 1 'local structure' 5534 1 'activation mechanism' 5534 1 'domain motion' 5534 1 helix 5534 1 SDS 5534 1 micelle 5534 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5534 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14512728 _Citation.Full_citation ; Larsson, G., Martinez, G., Schleucher, J., Wijmenga, S.S. (2002) Detection of nanosecond internal motion and determination of overall tumbling times from NMR relaxation data; submitted ; _Citation.Title 'Detection of nano-second internal motion and determination of overall tumbling times independent of the time scale of internal motion in proteins from NMR relaxation data.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 27 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 291 _Citation.Page_last 312 _Citation.Year 2003 _Citation.Details ; The usual analysis of (15)N relaxation data of proteins is straightforward as long as the assumption can be made that the backbone of most residues only undergoes fast (ps), small amplitude internal motions. If this assumption cannot be made, as for example for proteins which undergo domain motions or for unfolded or partially folded proteins, one needs a method to establish for each residue whether it undergoes fast (ps) or slow (ns) internal motion. Even then it is impossible to determine the correct overall tumbling time, tau(m)(0), via the usual method from the ratio of the longitudinal and transverse relaxation times, if the majority of residues do not undergo fast, small amplitude internal motions. The latter problem is solved when tau(m)(0) can be determined independent of the time scale, tau(i), or the amplitude, S(2), of the internal motion. We propose a new protocol, called PINATA, for analyzing (15)N relaxation data acquired at minimally two field strengths, where no a priori assumption about time scales or amplitude of internal motions needs to be made, and overall tumbling can either be isotropic or anisotropic. The protocol involves four steps. First, for each residue, it is detected whether it undergoes ps- or ns-internal motion, via the combination of the ratio of the longitudinal relaxation time at two fields and the hetero-nuclear NOE. Second, for each residue tau(m)(0) and the exchange broadening, Rex, are iteratively determined. The accuracy of the determination of tau(m)(0) is ca. +/-0.5 ns and of Rex ca +/- 0.7 s(-1), when the relaxation data are of good quality and tau(m)(0)>5 ns, S(2)>0.3, and tau(i)< approximately 3 ns. Third, given tau(m)(0) and Rex, step 1 is repeated to iteratively improve on the internal motion and obtain better estimates of the internal parameter values. Fourth, final time scales and amplitudes for internal motions are determined via grid search based fitting and chi(2)-analysis. The protocol was successfully tested on synthetic and experimental data sets. The synthetic dataset mimics internal motions on either fast or slow time scales, or a combination of both, of either small- or large amplitude, superimposed onto anisotropic overall motion. The procedures are incorporated into MATLAB scripts, which are available on request. ; 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 Goran Larsson G. . . 5534 2 2 Gary Martinez G. . . 5534 2 3 Jurgen Schleucher J. . . 5534 2 4 'Sybren S' Wijmenga S. S. . 5534 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 5534 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Larsson, Wijmenga, Schleucher: J. Biomol. NMR 14 (1999), 169-174 ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details 'spin-lock HCANH' save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ApoCII _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ApoCII _Assembly.Entry_ID 5534 _Assembly.ID 1 _Assembly.Name 'Apolipoprotein CII in complex with SDS-micelles' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5534 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ApoCII 1 $ApoCII . . . native . . . . . 5534 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Apolipoprotein CII in complex with SDS-micelles' system 5534 1 ApoCII abbreviation 5534 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; surface constituent of plasma lipoproteins, activator for lipoprotein lipase (LPL) lipid, transport in blood ; 5534 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ApoCII _Entity.Sf_category entity _Entity.Sf_framecode ApoCII _Entity.Entry_ID 5534 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Apolipoprotein CII' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TQQPQQDEMPSPTFLTQVKE SLSSYWESAKTAAQNLYEKT YLPAVDEKLRDLYSKSTAAM STYTGIFTDQVLSVLKGEE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8204 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 6143 . apolipoprotein_C-II . . . . . 100.00 79 100.00 100.00 1.82e-48 . . . . 5534 1 2 no PDB 1I5J . "Nmr Structure Of Human Apolipoprotein C-Ii In The Presence Of Sds" . . . . . 100.00 79 100.00 100.00 1.82e-48 . . . . 5534 1 3 no PDB 1O8T . "Global Structure And Dynamics Of Human Apolipoprotein Cii In Complex With Micelles: Evidence For Increased Mobility Of The Heli" . . . . . 100.00 79 100.00 100.00 1.82e-48 . . . . 5534 1 4 no PDB 1SOH . "The Structure Of Human Apolipoprotein C-Ii In Dodecyl Phosphocholine" . . . . . 100.00 79 100.00 100.00 1.82e-48 . . . . 5534 1 5 no EMBL CAA25234 . "apoCII protein [Homo sapiens]" . . . . . 100.00 101 100.00 100.00 2.73e-48 . . . . 5534 1 6 no EMBL CAA28798 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 101 100.00 100.00 2.73e-48 . . . . 5534 1 7 no GB AAA51743 . "apolipoprotein C-II, partial [Homo sapiens]" . . . . . 100.00 91 100.00 100.00 2.27e-48 . . . . 5534 1 8 no GB AAA98743 . "apolipoprotein CII [Homo sapiens]" . . . . . 78.48 84 100.00 100.00 5.45e-35 . . . . 5534 1 9 no GB AAB21042 . "apolipoprotein CII, apoCII [human, Peptide, 79 aa]" . . . . . 100.00 79 100.00 100.00 1.82e-48 . . . . 5534 1 10 no GB AAB59380 . "apolipoprotein C-II [Homo sapiens]" . . . . . 100.00 101 100.00 100.00 2.73e-48 . . . . 5534 1 11 no GB AAH05348 . "Apolipoprotein C-II [Homo sapiens]" . . . . . 100.00 101 98.73 98.73 2.11e-47 . . . . 5534 1 12 no PRF 1303321A . "apolipoprotein CII" . . . . . 100.00 91 100.00 100.00 2.27e-48 . . . . 5534 1 13 no REF NP_000474 . "apolipoprotein C-II precursor [Homo sapiens]" . . . . . 100.00 101 100.00 100.00 2.73e-48 . . . . 5534 1 14 no REF NP_001230828 . "apolipoprotein C-II precursor [Pan troglodytes]" . . . . . 100.00 101 98.73 98.73 3.75e-47 . . . . 5534 1 15 no REF XP_008969010 . "PREDICTED: apolipoprotein C-II [Pan paniscus]" . . . . . 100.00 101 98.73 98.73 3.75e-47 . . . . 5534 1 16 no SP P02655 . "RecName: Full=Apolipoprotein C-II; Short=Apo-CII; Short=ApoC-II; AltName: Full=Apolipoprotein C2; Contains: RecName: Full=Proap" . . . . . 100.00 101 100.00 100.00 2.73e-48 . . . . 5534 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Apolipoprotein CII' common 5534 1 ApoCII abbreviation 5534 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 . THR . 5534 1 2 . GLN . 5534 1 3 . GLN . 5534 1 4 . PRO . 5534 1 5 . GLN . 5534 1 6 . GLN . 5534 1 7 . ASP . 5534 1 8 . GLU . 5534 1 9 . MET . 5534 1 10 . PRO . 5534 1 11 . SER . 5534 1 12 . PRO . 5534 1 13 . THR . 5534 1 14 . PHE . 5534 1 15 . LEU . 5534 1 16 . THR . 5534 1 17 . GLN . 5534 1 18 . VAL . 5534 1 19 . LYS . 5534 1 20 . GLU . 5534 1 21 . SER . 5534 1 22 . LEU . 5534 1 23 . SER . 5534 1 24 . SER . 5534 1 25 . TYR . 5534 1 26 . TRP . 5534 1 27 . GLU . 5534 1 28 . SER . 5534 1 29 . ALA . 5534 1 30 . LYS . 5534 1 31 . THR . 5534 1 32 . ALA . 5534 1 33 . ALA . 5534 1 34 . GLN . 5534 1 35 . ASN . 5534 1 36 . LEU . 5534 1 37 . TYR . 5534 1 38 . GLU . 5534 1 39 . LYS . 5534 1 40 . THR . 5534 1 41 . TYR . 5534 1 42 . LEU . 5534 1 43 . PRO . 5534 1 44 . ALA . 5534 1 45 . VAL . 5534 1 46 . ASP . 5534 1 47 . GLU . 5534 1 48 . LYS . 5534 1 49 . LEU . 5534 1 50 . ARG . 5534 1 51 . ASP . 5534 1 52 . LEU . 5534 1 53 . TYR . 5534 1 54 . SER . 5534 1 55 . LYS . 5534 1 56 . SER . 5534 1 57 . THR . 5534 1 58 . ALA . 5534 1 59 . ALA . 5534 1 60 . MET . 5534 1 61 . SER . 5534 1 62 . THR . 5534 1 63 . TYR . 5534 1 64 . THR . 5534 1 65 . GLY . 5534 1 66 . ILE . 5534 1 67 . PHE . 5534 1 68 . THR . 5534 1 69 . ASP . 5534 1 70 . GLN . 5534 1 71 . VAL . 5534 1 72 . LEU . 5534 1 73 . SER . 5534 1 74 . VAL . 5534 1 75 . LEU . 5534 1 76 . LYS . 5534 1 77 . GLY . 5534 1 78 . GLU . 5534 1 79 . GLU . 5534 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 . THR 1 1 5534 1 . GLN 2 2 5534 1 . GLN 3 3 5534 1 . PRO 4 4 5534 1 . GLN 5 5 5534 1 . GLN 6 6 5534 1 . ASP 7 7 5534 1 . GLU 8 8 5534 1 . MET 9 9 5534 1 . PRO 10 10 5534 1 . SER 11 11 5534 1 . PRO 12 12 5534 1 . THR 13 13 5534 1 . PHE 14 14 5534 1 . LEU 15 15 5534 1 . THR 16 16 5534 1 . GLN 17 17 5534 1 . VAL 18 18 5534 1 . LYS 19 19 5534 1 . GLU 20 20 5534 1 . SER 21 21 5534 1 . LEU 22 22 5534 1 . SER 23 23 5534 1 . SER 24 24 5534 1 . TYR 25 25 5534 1 . TRP 26 26 5534 1 . GLU 27 27 5534 1 . SER 28 28 5534 1 . ALA 29 29 5534 1 . LYS 30 30 5534 1 . THR 31 31 5534 1 . ALA 32 32 5534 1 . ALA 33 33 5534 1 . GLN 34 34 5534 1 . ASN 35 35 5534 1 . LEU 36 36 5534 1 . TYR 37 37 5534 1 . GLU 38 38 5534 1 . LYS 39 39 5534 1 . THR 40 40 5534 1 . TYR 41 41 5534 1 . LEU 42 42 5534 1 . PRO 43 43 5534 1 . ALA 44 44 5534 1 . VAL 45 45 5534 1 . ASP 46 46 5534 1 . GLU 47 47 5534 1 . LYS 48 48 5534 1 . LEU 49 49 5534 1 . ARG 50 50 5534 1 . ASP 51 51 5534 1 . LEU 52 52 5534 1 . TYR 53 53 5534 1 . SER 54 54 5534 1 . LYS 55 55 5534 1 . SER 56 56 5534 1 . THR 57 57 5534 1 . ALA 58 58 5534 1 . ALA 59 59 5534 1 . MET 60 60 5534 1 . SER 61 61 5534 1 . THR 62 62 5534 1 . TYR 63 63 5534 1 . THR 64 64 5534 1 . GLY 65 65 5534 1 . ILE 66 66 5534 1 . PHE 67 67 5534 1 . THR 68 68 5534 1 . ASP 69 69 5534 1 . GLN 70 70 5534 1 . VAL 71 71 5534 1 . LEU 72 72 5534 1 . SER 73 73 5534 1 . VAL 74 74 5534 1 . LEU 75 75 5534 1 . LYS 76 76 5534 1 . GLY 77 77 5534 1 . GLU 78 78 5534 1 . GLU 79 79 5534 1 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 5534 _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 $ApoCII . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . liver . . . . . . . . . . . apoCII . . . . 5534 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 5534 _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 $ApoCII . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . . . . . . . . 5534 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5534 _Sample.ID 1 _Sample.Type micelles _Sample.Sub_type . _Sample.Details SDS-micelle, _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Apolipoprotein CII' '[U-13C; U-15N]' . . 1 $ApoCII . . 0.5 . . mM . . . . 5534 1 2 SDS [U-2H] . . . . . . 380 . . mM . . . . 5534 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5534 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.5 0.2 n/a 5534 1 temperature 313 1 K 5534 1 stop_ save_ ############################ # Computer software used # ############################ save_XWIN-NMR _Software.Sf_category software _Software.Sf_framecode XWIN-NMR _Software.Entry_ID 5534 _Software.ID 1 _Software.Name XWIN-NMR _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID acquisition 5534 1 processing 5534 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5534 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 5534 2 stop_ save_ save_SYBYL _Software.Sf_category software _Software.Sf_framecode SYBYL _Software.Entry_ID 5534 _Software.ID 3 _Software.Name SYBYL _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'integration of relaxation data' 5534 3 stop_ save_ save_PINATA _Software.Sf_category software _Software.Sf_framecode PINATA _Software.Entry_ID 5534 _Software.ID 4 _Software.Name PINATA _Software.Version . _Software.Details ; a package of MATLAB scripts for analysis of relaxation data collected at multiple spectrometer frequencies. As main feature, the analysis allows to detect nanosecond internal motions even if most residues are affected. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'analysis of relaxation data' 5534 4 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 5534 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5534 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'assignment, relaxation' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5534 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details '15N T1, T2' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5534 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details '15N NOE' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMXII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5534 _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 NMR_spectrometer_1 Bruker DRX . 600 'assignment, relaxation' . . 5534 1 2 NMR_spectrometer_2 Bruker DRX . 400 '15N T1, T2' . . 5534 1 3 NMR_spectrometer_3 Bruker AMXII . 500 '15N NOE' . . 5534 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 5534 _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 CBCANH . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5534 1 2 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5534 1 3 CBCACO(N)H . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5534 1 4 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5534 1 5 'spin-lock HCANH' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5534 1 6 HCC(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5534 1 7 '1H-15N NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5534 1 8 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5534 1 9 '1H-15N HNHA' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5534 1 10 '15N T1' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5534 1 11 '15N T2' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5534 1 12 '15N-{1H} NOE' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5534 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5534 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name CBCANH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5534 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5534 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCACO(N)H _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5534 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5534 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 'spin-lock HCANH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5534 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HCC(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5534 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '1H-15N NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5534 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5534 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '1H-15N HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5534 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '15N T1' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5534 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '15N T2' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5534 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '15N-{1H} NOE' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5534 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5534 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5534 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5534 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5534 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5534 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 3 3 GLN H H 1 8.378 . . 1 . . . . . . . . 5534 1 2 . 1 1 3 3 GLN HA H 1 4.458 . . 1 . . . . . . . . 5534 1 3 . 1 1 3 3 GLN CA C 13 53.755 . . 1 . . . . . . . . 5534 1 4 . 1 1 3 3 GLN CB C 13 29.164 . . 1 . . . . . . . . 5534 1 5 . 1 1 3 3 GLN N N 15 122.348 . . 1 . . . . . . . . 5534 1 6 . 1 1 5 5 GLN H H 1 8.372 . . 1 . . . . . . . . 5534 1 7 . 1 1 5 5 GLN HA H 1 4.479 . . 1 . . . . . . . . 5534 1 8 . 1 1 5 5 GLN CA C 13 56.002 . . 1 . . . . . . . . 5534 1 9 . 1 1 5 5 GLN CB C 13 29.485 . . 1 . . . . . . . . 5534 1 10 . 1 1 5 5 GLN N N 15 119.926 . . 1 . . . . . . . . 5534 1 11 . 1 1 6 6 GLN H H 1 8.290 . . 1 . . . . . . . . 5534 1 12 . 1 1 6 6 GLN HA H 1 4.394 . . 1 . . . . . . . . 5534 1 13 . 1 1 6 6 GLN CA C 13 56.194 . . 1 . . . . . . . . 5534 1 14 . 1 1 6 6 GLN CB C 13 29.525 . . 1 . . . . . . . . 5534 1 15 . 1 1 6 6 GLN N N 15 120.788 . . 1 . . . . . . . . 5534 1 16 . 1 1 7 7 ASP H H 1 8.314 . . 1 . . . . . . . . 5534 1 17 . 1 1 7 7 ASP HA H 1 4.342 . . 1 . . . . . . . . 5534 1 18 . 1 1 7 7 ASP CA C 13 54.397 . . 1 . . . . . . . . 5534 1 19 . 1 1 7 7 ASP CB C 13 40.464 . . 1 . . . . . . . . 5534 1 20 . 1 1 7 7 ASP N N 15 119.996 . . 1 . . . . . . . . 5534 1 21 . 1 1 8 8 GLU H H 1 8.113 . . 1 . . . . . . . . 5534 1 22 . 1 1 8 8 GLU HA H 1 4.426 . . 1 . . . . . . . . 5534 1 23 . 1 1 8 8 GLU CA C 13 56.130 . . 1 . . . . . . . . 5534 1 24 . 1 1 8 8 GLU CB C 13 29.806 . . 1 . . . . . . . . 5534 1 25 . 1 1 8 8 GLU N N 15 119.805 . . 1 . . . . . . . . 5534 1 26 . 1 1 9 9 MET H H 1 8.096 . . 1 . . . . . . . . 5534 1 27 . 1 1 9 9 MET HA H 1 4.394 . . 1 . . . . . . . . 5534 1 28 . 1 1 9 9 MET CA C 13 53.305 . . 1 . . . . . . . . 5534 1 29 . 1 1 9 9 MET CB C 13 32.695 . . 1 . . . . . . . . 5534 1 30 . 1 1 9 9 MET N N 15 121.538 . . 1 . . . . . . . . 5534 1 31 . 1 1 11 11 SER H H 1 8.234 . . 1 . . . . . . . . 5534 1 32 . 1 1 11 11 SER HA H 1 4.510 . . 1 . . . . . . . . 5534 1 33 . 1 1 11 11 SER CA C 13 56.323 . . 1 . . . . . . . . 5534 1 34 . 1 1 11 11 SER CB C 13 62.358 . . 1 . . . . . . . . 5534 1 35 . 1 1 11 11 SER N N 15 116.619 . . 1 . . . . . . . . 5534 1 36 . 1 1 13 13 THR H H 1 8.173 . . 1 . . . . . . . . 5534 1 37 . 1 1 13 13 THR HA H 1 4.310 . . 1 . . . . . . . . 5534 1 38 . 1 1 13 13 THR CA C 13 63.013 . . 1 . . . . . . . . 5534 1 39 . 1 1 13 13 THR CB C 13 69.934 . . 1 . . . . . . . . 5534 1 40 . 1 1 13 13 THR N N 15 113.621 . . 1 . . . . . . . . 5534 1 41 . 1 1 15 15 LEU H H 1 8.372 . . 1 . . . . . . . . 5534 1 42 . 1 1 15 15 LEU HA H 1 4.152 . . 1 . . . . . . . . 5534 1 43 . 1 1 15 15 LEU CA C 13 58.007 . . 1 . . . . . . . . 5534 1 44 . 1 1 15 15 LEU CB C 13 42.219 . . 1 . . . . . . . . 5534 1 45 . 1 1 15 15 LEU N N 15 120.951 . . 1 . . . . . . . . 5534 1 46 . 1 1 16 16 THR H H 1 8.211 . . 1 . . . . . . . . 5534 1 47 . 1 1 16 16 THR HA H 1 4.447 . . 1 . . . . . . . . 5534 1 48 . 1 1 16 16 THR CA C 13 64.284 . . 1 . . . . . . . . 5534 1 49 . 1 1 16 16 THR CB C 13 69.164 . . 1 . . . . . . . . 5534 1 50 . 1 1 16 16 THR N N 15 113.419 . . 1 . . . . . . . . 5534 1 51 . 1 1 17 17 GLN H H 1 7.808 . . 1 . . . . . . . . 5534 1 52 . 1 1 17 17 GLN HA H 1 4.279 . . 1 . . . . . . . . 5534 1 53 . 1 1 17 17 GLN CA C 13 58.891 . . 1 . . . . . . . . 5534 1 54 . 1 1 17 17 GLN CB C 13 28.458 . . 1 . . . . . . . . 5534 1 55 . 1 1 17 17 GLN N N 15 120.951 . . 1 . . . . . . . . 5534 1 56 . 1 1 18 18 VAL H H 1 8.001 . . 1 . . . . . . . . 5534 1 57 . 1 1 18 18 VAL HA H 1 4.331 . . 1 . . . . . . . . 5534 1 58 . 1 1 18 18 VAL CA C 13 66.104 . . 1 . . . . . . . . 5534 1 59 . 1 1 18 18 VAL CB C 13 31.946 . . 1 . . . . . . . . 5534 1 60 . 1 1 18 18 VAL N N 15 118.899 . . 1 . . . . . . . . 5534 1 61 . 1 1 19 19 LYS H H 1 8.154 . . 1 . . . . . . . . 5534 1 62 . 1 1 19 19 LYS HA H 1 3.868 . . 1 . . . . . . . . 5534 1 63 . 1 1 19 19 LYS CA C 13 60.668 . . 1 . . . . . . . . 5534 1 64 . 1 1 19 19 LYS CB C 13 31.989 . . 1 . . . . . . . . 5534 1 65 . 1 1 19 19 LYS N N 15 119.303 . . 1 . . . . . . . . 5534 1 66 . 1 1 20 20 GLU H H 1 8.117 . . 1 . . . . . . . . 5534 1 67 . 1 1 20 20 GLU HA H 1 4.163 . . 1 . . . . . . . . 5534 1 68 . 1 1 20 20 GLU CA C 13 59.019 . . 1 . . . . . . . . 5534 1 69 . 1 1 20 20 GLU CB C 13 28.563 . . 1 . . . . . . . . 5534 1 70 . 1 1 20 20 GLU N N 15 117.021 . . 1 . . . . . . . . 5534 1 71 . 1 1 21 21 SER H H 1 7.978 . . 1 . . . . . . . . 5534 1 72 . 1 1 21 21 SER HA H 1 4.310 . . 1 . . . . . . . . 5534 1 73 . 1 1 21 21 SER CA C 13 61.760 . . 1 . . . . . . . . 5534 1 74 . 1 1 21 21 SER CB C 13 63.208 . . 1 . . . . . . . . 5534 1 75 . 1 1 21 21 SER N N 15 115.541 . . 1 . . . . . . . . 5534 1 76 . 1 1 22 22 LEU H H 1 8.263 . . 1 . . . . . . . . 5534 1 77 . 1 1 22 22 LEU HA H 1 4.405 . . 1 . . . . . . . . 5534 1 78 . 1 1 22 22 LEU CA C 13 57.992 . . 1 . . . . . . . . 5534 1 79 . 1 1 22 22 LEU CB C 13 42.069 . . 1 . . . . . . . . 5534 1 80 . 1 1 22 22 LEU N N 15 120.642 . . 1 . . . . . . . . 5534 1 81 . 1 1 23 23 SER H H 1 7.811 . . 1 . . . . . . . . 5534 1 82 . 1 1 23 23 SER HA H 1 4.236 . . 1 . . . . . . . . 5534 1 83 . 1 1 23 23 SER CA C 13 61.413 . . 1 . . . . . . . . 5534 1 84 . 1 1 23 23 SER CB C 13 62.852 . . 1 . . . . . . . . 5534 1 85 . 1 1 23 23 SER N N 15 113.335 . . 1 . . . . . . . . 5534 1 86 . 1 1 24 24 SER H H 1 7.929 . . 1 . . . . . . . . 5534 1 87 . 1 1 24 24 SER HA H 1 4.131 . . 1 . . . . . . . . 5534 1 88 . 1 1 24 24 SER CA C 13 61.333 . . 1 . . . . . . . . 5534 1 89 . 1 1 24 24 SER CB C 13 62.743 . . 1 . . . . . . . . 5534 1 90 . 1 1 24 24 SER N N 15 116.634 . . 1 . . . . . . . . 5534 1 91 . 1 1 25 25 TYR H H 1 7.959 . . 1 . . . . . . . . 5534 1 92 . 1 1 25 25 TYR HA H 1 4.405 . . 1 . . . . . . . . 5534 1 93 . 1 1 25 25 TYR CA C 13 60.540 . . 1 . . . . . . . . 5534 1 94 . 1 1 25 25 TYR CB C 13 38.540 . . 1 . . . . . . . . 5534 1 95 . 1 1 25 25 TYR N N 15 121.288 . . 1 . . . . . . . . 5534 1 96 . 1 1 26 26 TRP H H 1 8.491 . . 1 . . . . . . . . 5534 1 97 . 1 1 26 26 TRP HA H 1 4.753 . . 1 . . . . . . . . 5534 1 98 . 1 1 26 26 TRP CA C 13 59.810 . . 1 . . . . . . . . 5534 1 99 . 1 1 26 26 TRP CB C 13 30.450 . . 1 . . . . . . . . 5534 1 100 . 1 1 26 26 TRP N N 15 120.529 . . 1 . . . . . . . . 5534 1 101 . 1 1 27 27 GLU H H 1 8.265 . . 1 . . . . . . . . 5534 1 102 . 1 1 27 27 GLU HA H 1 3.857 . . 1 . . . . . . . . 5534 1 103 . 1 1 27 27 GLU CA C 13 59.420 . . 1 . . . . . . . . 5534 1 104 . 1 1 27 27 GLU CB C 13 28.095 . . 1 . . . . . . . . 5534 1 105 . 1 1 27 27 GLU N N 15 116.454 . . 1 . . . . . . . . 5534 1 106 . 1 1 29 29 ALA H H 1 8.452 . . 1 . . . . . . . . 5534 1 107 . 1 1 29 29 ALA HA H 1 4.036 . . 1 . . . . . . . . 5534 1 108 . 1 1 29 29 ALA CA C 13 55.298 . . 1 . . . . . . . . 5534 1 109 . 1 1 29 29 ALA CB C 13 18.541 . . 1 . . . . . . . . 5534 1 110 . 1 1 29 29 ALA N N 15 125.878 . . 1 . . . . . . . . 5534 1 111 . 1 1 30 30 LYS H H 1 8.148 . . 1 . . . . . . . . 5534 1 112 . 1 1 30 30 LYS HA H 1 4.163 . . 1 . . . . . . . . 5534 1 113 . 1 1 30 30 LYS CA C 13 60.267 . . 1 . . . . . . . . 5534 1 114 . 1 1 30 30 LYS CB C 13 31.692 . . 1 . . . . . . . . 5534 1 115 . 1 1 30 30 LYS N N 15 116.811 . . 1 . . . . . . . . 5534 1 116 . 1 1 31 31 THR H H 1 7.666 . . 1 . . . . . . . . 5534 1 117 . 1 1 31 31 THR HA H 1 3.983 . . 1 . . . . . . . . 5534 1 118 . 1 1 31 31 THR CA C 13 66.200 . . 1 . . . . . . . . 5534 1 119 . 1 1 31 31 THR CB C 13 68.671 . . 1 . . . . . . . . 5534 1 120 . 1 1 31 31 THR N N 15 114.538 . . 1 . . . . . . . . 5534 1 121 . 1 1 32 32 ALA H H 1 7.955 . . 1 . . . . . . . . 5534 1 122 . 1 1 32 32 ALA HA H 1 4.279 . . 1 . . . . . . . . 5534 1 123 . 1 1 32 32 ALA CA C 13 55.068 . . 1 . . . . . . . . 5534 1 124 . 1 1 32 32 ALA CB C 13 18.570 . . 1 . . . . . . . . 5534 1 125 . 1 1 32 32 ALA N N 15 124.447 . . 1 . . . . . . . . 5534 1 126 . 1 1 33 33 ALA H H 1 8.402 . . 1 . . . . . . . . 5534 1 127 . 1 1 33 33 ALA HA H 1 4.026 . . 1 . . . . . . . . 5534 1 128 . 1 1 33 33 ALA CA C 13 55.360 . . 1 . . . . . . . . 5534 1 129 . 1 1 33 33 ALA CB C 13 18.506 . . 1 . . . . . . . . 5534 1 130 . 1 1 33 33 ALA N N 15 119.698 . . 1 . . . . . . . . 5534 1 131 . 1 1 34 34 GLN H H 1 8.028 . . 1 . . . . . . . . 5534 1 132 . 1 1 34 34 GLN HA H 1 4.005 . . 1 . . . . . . . . 5534 1 133 . 1 1 34 34 GLN CA C 13 59.148 . . 1 . . . . . . . . 5534 1 134 . 1 1 34 34 GLN CB C 13 28.346 . . 1 . . . . . . . . 5534 1 135 . 1 1 34 34 GLN N N 15 116.182 . . 1 . . . . . . . . 5534 1 136 . 1 1 35 35 ASN H H 1 8.046 . . 1 . . . . . . . . 5534 1 137 . 1 1 35 35 ASN HA H 1 4.563 . . 1 . . . . . . . . 5534 1 138 . 1 1 35 35 ASN CA C 13 55.552 . . 1 . . . . . . . . 5534 1 139 . 1 1 35 35 ASN CB C 13 38.602 . . 1 . . . . . . . . 5534 1 140 . 1 1 35 35 ASN N N 15 117.144 . . 1 . . . . . . . . 5534 1 141 . 1 1 36 36 LEU H H 1 8.096 . . 1 . . . . . . . . 5534 1 142 . 1 1 36 36 LEU HA H 1 4.206 . . 1 . . . . . . . . 5534 1 143 . 1 1 36 36 LEU CA C 13 57.542 . . 1 . . . . . . . . 5534 1 144 . 1 1 36 36 LEU CB C 13 42.269 . . 1 . . . . . . . . 5534 1 145 . 1 1 36 36 LEU N N 15 120.313 . . 1 . . . . . . . . 5534 1 146 . 1 1 37 37 TYR H H 1 8.341 . . 1 . . . . . . . . 5534 1 147 . 1 1 37 37 TYR HA H 1 4.257 . . 1 . . . . . . . . 5534 1 148 . 1 1 37 37 TYR CA C 13 60.516 . . 1 . . . . . . . . 5534 1 149 . 1 1 37 37 TYR CB C 13 38.662 . . 1 . . . . . . . . 5534 1 150 . 1 1 37 37 TYR N N 15 119.525 . . 1 . . . . . . . . 5534 1 151 . 1 1 38 38 GLU H H 1 7.907 . . 1 . . . . . . . . 5534 1 152 . 1 1 38 38 GLU HA H 1 4.120 . . 1 . . . . . . . . 5534 1 153 . 1 1 38 38 GLU CA C 13 57.416 . . 1 . . . . . . . . 5534 1 154 . 1 1 38 38 GLU CB C 13 28.975 . . 1 . . . . . . . . 5534 1 155 . 1 1 38 38 GLU N N 15 116.536 . . 1 . . . . . . . . 5534 1 156 . 1 1 39 39 LYS H H 1 7.702 . . 1 . . . . . . . . 5534 1 157 . 1 1 39 39 LYS HA H 1 4.331 . . 1 . . . . . . . . 5534 1 158 . 1 1 39 39 LYS CA C 13 57.020 . . 1 . . . . . . . . 5534 1 159 . 1 1 39 39 LYS CB C 13 32.753 . . 1 . . . . . . . . 5534 1 160 . 1 1 39 39 LYS N N 15 117.370 . . 1 . . . . . . . . 5534 1 161 . 1 1 40 40 THR H H 1 7.576 . . 1 . . . . . . . . 5534 1 162 . 1 1 40 40 THR HA H 1 4.321 . . 1 . . . . . . . . 5534 1 163 . 1 1 40 40 THR CA C 13 62.697 . . 1 . . . . . . . . 5534 1 164 . 1 1 40 40 THR CB C 13 69.852 . . 1 . . . . . . . . 5534 1 165 . 1 1 40 40 THR N N 15 113.168 . . 1 . . . . . . . . 5534 1 166 . 1 1 41 41 TYR H H 1 8.014 . . 1 . . . . . . . . 5534 1 167 . 1 1 41 41 TYR HA H 1 4.458 . . 1 . . . . . . . . 5534 1 168 . 1 1 41 41 TYR CA C 13 57.428 . . 1 . . . . . . . . 5534 1 169 . 1 1 41 41 TYR CB C 13 38.689 . . 1 . . . . . . . . 5534 1 170 . 1 1 41 41 TYR N N 15 122.214 . . 1 . . . . . . . . 5534 1 171 . 1 1 44 44 ALA H H 1 7.760 . . 1 . . . . . . . . 5534 1 172 . 1 1 44 44 ALA HA H 1 4.352 . . 1 . . . . . . . . 5534 1 173 . 1 1 44 44 ALA CA C 13 54.424 . . 1 . . . . . . . . 5534 1 174 . 1 1 44 44 ALA CB C 13 19.036 . . 1 . . . . . . . . 5534 1 175 . 1 1 44 44 ALA N N 15 119.282 . . 1 . . . . . . . . 5534 1 176 . 1 1 45 45 VAL H H 1 7.621 . . 1 . . . . . . . . 5534 1 177 . 1 1 45 45 VAL HA H 1 3.752 . . 1 . . . . . . . . 5534 1 178 . 1 1 45 45 VAL CA C 13 65.633 . . 1 . . . . . . . . 5534 1 179 . 1 1 45 45 VAL CB C 13 31.797 . . 1 . . . . . . . . 5534 1 180 . 1 1 45 45 VAL N N 15 118.551 . . 1 . . . . . . . . 5534 1 181 . 1 1 46 46 ASP H H 1 8.343 . . 1 . . . . . . . . 5534 1 182 . 1 1 46 46 ASP HA H 1 4.352 . . 1 . . . . . . . . 5534 1 183 . 1 1 46 46 ASP CA C 13 56.761 . . 1 . . . . . . . . 5534 1 184 . 1 1 46 46 ASP CB C 13 39.212 . . 1 . . . . . . . . 5534 1 185 . 1 1 46 46 ASP N N 15 118.821 . . 1 . . . . . . . . 5534 1 186 . 1 1 47 47 GLU H H 1 7.928 . . 1 . . . . . . . . 5534 1 187 . 1 1 47 47 GLU HA H 1 4.616 . . 1 . . . . . . . . 5534 1 188 . 1 1 47 47 GLU CA C 13 59.218 . . 1 . . . . . . . . 5534 1 189 . 1 1 47 47 GLU CB C 13 28.763 . . 1 . . . . . . . . 5534 1 190 . 1 1 47 47 GLU N N 15 117.366 . . 1 . . . . . . . . 5534 1 191 . 1 1 49 49 LEU H H 1 8.419 . . 1 . . . . . . . . 5534 1 192 . 1 1 49 49 LEU HA H 1 4.131 . . 1 . . . . . . . . 5534 1 193 . 1 1 49 49 LEU CA C 13 58.409 . . 1 . . . . . . . . 5534 1 194 . 1 1 49 49 LEU CB C 13 41.453 . . 1 . . . . . . . . 5534 1 195 . 1 1 49 49 LEU N N 15 118.929 . . 1 . . . . . . . . 5534 1 196 . 1 1 50 50 ARG H H 1 8.175 . . 1 . . . . . . . . 5534 1 197 . 1 1 50 50 ARG HA H 1 4.068 . . 1 . . . . . . . . 5534 1 198 . 1 1 50 50 ARG CA C 13 60.306 . . 1 . . . . . . . . 5534 1 199 . 1 1 50 50 ARG CB C 13 29.828 . . 1 . . . . . . . . 5534 1 200 . 1 1 50 50 ARG N N 15 118.267 . . 1 . . . . . . . . 5534 1 201 . 1 1 51 51 ASP H H 1 8.171 . . 1 . . . . . . . . 5534 1 202 . 1 1 51 51 ASP HA H 1 4.574 . . 1 . . . . . . . . 5534 1 203 . 1 1 51 51 ASP CA C 13 57.029 . . 1 . . . . . . . . 5534 1 204 . 1 1 51 51 ASP CB C 13 40.207 . . 1 . . . . . . . . 5534 1 205 . 1 1 51 51 ASP N N 15 120.660 . . 1 . . . . . . . . 5534 1 206 . 1 1 53 53 TYR H H 1 8.729 . . 1 . . . . . . . . 5534 1 207 . 1 1 53 53 TYR HA H 1 4.194 . . 1 . . . . . . . . 5534 1 208 . 1 1 53 53 TYR CA C 13 61.861 . . 1 . . . . . . . . 5534 1 209 . 1 1 53 53 TYR CB C 13 38.581 . . 1 . . . . . . . . 5534 1 210 . 1 1 53 53 TYR N N 15 121.300 . . 1 . . . . . . . . 5534 1 211 . 1 1 54 54 SER H H 1 8.379 . . 1 . . . . . . . . 5534 1 212 . 1 1 54 54 SER HA H 1 4.152 . . 1 . . . . . . . . 5534 1 213 . 1 1 54 54 SER CA C 13 61.524 . . 1 . . . . . . . . 5534 1 214 . 1 1 54 54 SER CB C 13 62.936 . . 1 . . . . . . . . 5534 1 215 . 1 1 54 54 SER N N 15 115.594 . . 1 . . . . . . . . 5534 1 216 . 1 1 55 55 LYS H H 1 8.045 . . 1 . . . . . . . . 5534 1 217 . 1 1 55 55 LYS HA H 1 4.163 . . 1 . . . . . . . . 5534 1 218 . 1 1 55 55 LYS CA C 13 58.692 . . 1 . . . . . . . . 5534 1 219 . 1 1 55 55 LYS CB C 13 32.777 . . 1 . . . . . . . . 5534 1 220 . 1 1 55 55 LYS N N 15 120.859 . . 1 . . . . . . . . 5534 1 221 . 1 1 56 56 SER H H 1 8.168 . . 1 . . . . . . . . 5534 1 222 . 1 1 56 56 SER HA H 1 4.257 . . 1 . . . . . . . . 5534 1 223 . 1 1 56 56 SER CA C 13 61.716 . . 1 . . . . . . . . 5534 1 224 . 1 1 56 56 SER CB C 13 63.321 . . 1 . . . . . . . . 5534 1 225 . 1 1 56 56 SER N N 15 115.824 . . 1 . . . . . . . . 5534 1 226 . 1 1 57 57 THR H H 1 7.932 . . 1 . . . . . . . . 5534 1 227 . 1 1 57 57 THR HA H 1 4.405 . . 1 . . . . . . . . 5534 1 228 . 1 1 57 57 THR CA C 13 64.630 . . 1 . . . . . . . . 5534 1 229 . 1 1 57 57 THR CB C 13 69.054 . . 1 . . . . . . . . 5534 1 230 . 1 1 57 57 THR N N 15 113.592 . . 1 . . . . . . . . 5534 1 231 . 1 1 58 58 ALA H H 1 7.685 . . 1 . . . . . . . . 5534 1 232 . 1 1 58 58 ALA HA H 1 4.257 . . 1 . . . . . . . . 5534 1 233 . 1 1 58 58 ALA CA C 13 54.461 . . 1 . . . . . . . . 5534 1 234 . 1 1 58 58 ALA CB C 13 18.506 . . 1 . . . . . . . . 5534 1 235 . 1 1 58 58 ALA N N 15 124.733 . . 1 . . . . . . . . 5534 1 236 . 1 1 59 59 ALA H H 1 7.886 . . 1 . . . . . . . . 5534 1 237 . 1 1 59 59 ALA HA H 1 4.310 . . 1 . . . . . . . . 5534 1 238 . 1 1 59 59 ALA CA C 13 54.140 . . 1 . . . . . . . . 5534 1 239 . 1 1 59 59 ALA CB C 13 18.955 . . 1 . . . . . . . . 5534 1 240 . 1 1 59 59 ALA N N 15 120.993 . . 1 . . . . . . . . 5534 1 241 . 1 1 60 60 MET H H 1 8.087 . . 1 . . . . . . . . 5534 1 242 . 1 1 60 60 MET HA H 1 4.384 . . 1 . . . . . . . . 5534 1 243 . 1 1 60 60 MET CA C 13 59.345 . . 1 . . . . . . . . 5534 1 244 . 1 1 60 60 MET CB C 13 32.603 . . 1 . . . . . . . . 5534 1 245 . 1 1 60 60 MET N N 15 116.355 . . 1 . . . . . . . . 5534 1 246 . 1 1 61 61 SER H H 1 7.864 . . 1 . . . . . . . . 5534 1 247 . 1 1 61 61 SER HA H 1 4.447 . . 1 . . . . . . . . 5534 1 248 . 1 1 61 61 SER CA C 13 61.716 . . 1 . . . . . . . . 5534 1 249 . 1 1 61 61 SER CB C 13 63.321 . . 1 . . . . . . . . 5534 1 250 . 1 1 61 61 SER N N 15 114.279 . . 1 . . . . . . . . 5534 1 251 . 1 1 62 62 THR H H 1 7.740 . . 1 . . . . . . . . 5534 1 252 . 1 1 62 62 THR HA H 1 4.405 . . 1 . . . . . . . . 5534 1 253 . 1 1 62 62 THR CA C 13 63.914 . . 1 . . . . . . . . 5534 1 254 . 1 1 62 62 THR CB C 13 69.167 . . 1 . . . . . . . . 5534 1 255 . 1 1 62 62 THR N N 15 115.334 . . 1 . . . . . . . . 5534 1 256 . 1 1 63 63 TYR H H 1 7.842 . . 1 . . . . . . . . 5534 1 257 . 1 1 63 63 TYR HA H 1 4.637 . . 1 . . . . . . . . 5534 1 258 . 1 1 63 63 TYR CA C 13 58.905 . . 1 . . . . . . . . 5534 1 259 . 1 1 63 63 TYR CB C 13 38.673 . . 1 . . . . . . . . 5534 1 260 . 1 1 63 63 TYR N N 15 120.845 . . 1 . . . . . . . . 5534 1 261 . 1 1 64 64 THR H H 1 7.913 . . 1 . . . . . . . . 5534 1 262 . 1 1 64 64 THR HA H 1 4.257 . . 1 . . . . . . . . 5534 1 263 . 1 1 64 64 THR CA C 13 63.698 . . 1 . . . . . . . . 5534 1 264 . 1 1 64 64 THR CB C 13 69.295 . . 1 . . . . . . . . 5534 1 265 . 1 1 64 64 THR N N 15 113.427 . . 1 . . . . . . . . 5534 1 266 . 1 1 65 65 GLY H H 1 7.909 . . 1 . . . . . . . . 5534 1 267 . 1 1 65 65 GLY HA2 H 1 4.026 . . 1 . . . . . . . . 5534 1 268 . 1 1 65 65 GLY HA3 H 1 4.026 . . 1 . . . . . . . . 5534 1 269 . 1 1 65 65 GLY CA C 13 46.236 . . 1 . . . . . . . . 5534 1 270 . 1 1 65 65 GLY N N 15 111.002 . . 1 . . . . . . . . 5534 1 271 . 1 1 66 66 ILE H H 1 7.672 . . 1 . . . . . . . . 5534 1 272 . 1 1 66 66 ILE HA H 1 4.081 . . 1 . . . . . . . . 5534 1 273 . 1 1 66 66 ILE CA C 13 63.375 . . 1 . . . . . . . . 5534 1 274 . 1 1 66 66 ILE CB C 13 38.279 . . 1 . . . . . . . . 5534 1 275 . 1 1 66 66 ILE N N 15 119.239 . . 1 . . . . . . . . 5534 1 276 . 1 1 67 67 PHE H H 1 8.105 . . 1 . . . . . . . . 5534 1 277 . 1 1 67 67 PHE HA H 1 4.584 . . 1 . . . . . . . . 5534 1 278 . 1 1 67 67 PHE CA C 13 60.050 . . 1 . . . . . . . . 5534 1 279 . 1 1 67 67 PHE CB C 13 39.105 . . 1 . . . . . . . . 5534 1 280 . 1 1 67 67 PHE N N 15 119.721 . . 1 . . . . . . . . 5534 1 281 . 1 1 68 68 THR H H 1 8.071 . . 1 . . . . . . . . 5534 1 282 . 1 1 68 68 THR HA H 1 4.342 . . 1 . . . . . . . . 5534 1 283 . 1 1 68 68 THR CA C 13 64.937 . . 1 . . . . . . . . 5534 1 284 . 1 1 68 68 THR CB C 13 69.017 . . 1 . . . . . . . . 5534 1 285 . 1 1 68 68 THR N N 15 112.730 . . 1 . . . . . . . . 5534 1 286 . 1 1 69 69 ASP H H 1 8.194 . . 1 . . . . . . . . 5534 1 287 . 1 1 69 69 ASP HA H 1 4.574 . . 1 . . . . . . . . 5534 1 288 . 1 1 69 69 ASP CA C 13 56.130 . . 1 . . . . . . . . 5534 1 289 . 1 1 69 69 ASP CB C 13 39.758 . . 1 . . . . . . . . 5534 1 290 . 1 1 69 69 ASP N N 15 119.328 . . 1 . . . . . . . . 5534 1 291 . 1 1 70 70 GLN H H 1 8.089 . . 1 . . . . . . . . 5534 1 292 . 1 1 70 70 GLN HA H 1 4.279 . . 1 . . . . . . . . 5534 1 293 . 1 1 70 70 GLN CA C 13 58.083 . . 1 . . . . . . . . 5534 1 294 . 1 1 70 70 GLN CB C 13 28.672 . . 1 . . . . . . . . 5534 1 295 . 1 1 70 70 GLN N N 15 118.662 . . 1 . . . . . . . . 5534 1 296 . 1 1 71 71 VAL H H 1 7.935 . . 1 . . . . . . . . 5534 1 297 . 1 1 71 71 VAL HA H 1 3.752 . . 1 . . . . . . . . 5534 1 298 . 1 1 71 71 VAL CA C 13 65.946 . . 1 . . . . . . . . 5534 1 299 . 1 1 71 71 VAL CB C 13 31.615 . . 1 . . . . . . . . 5534 1 300 . 1 1 71 71 VAL N N 15 118.876 . . 1 . . . . . . . . 5534 1 301 . 1 1 72 72 LEU H H 1 8.105 . . 1 . . . . . . . . 5534 1 302 . 1 1 72 72 LEU HA H 1 4.057 . . 1 . . . . . . . . 5534 1 303 . 1 1 72 72 LEU CA C 13 57.695 . . 1 . . . . . . . . 5534 1 304 . 1 1 72 72 LEU CB C 13 41.264 . . 1 . . . . . . . . 5534 1 305 . 1 1 72 72 LEU N N 15 118.214 . . 1 . . . . . . . . 5534 1 306 . 1 1 73 73 SER H H 1 7.777 . . 1 . . . . . . . . 5534 1 307 . 1 1 73 73 SER HA H 1 4.047 . . 1 . . . . . . . . 5534 1 308 . 1 1 73 73 SER CA C 13 61.332 . . 1 . . . . . . . . 5534 1 309 . 1 1 73 73 SER CB C 13 62.897 . . 1 . . . . . . . . 5534 1 310 . 1 1 73 73 SER N N 15 113.143 . . 1 . . . . . . . . 5534 1 311 . 1 1 74 74 VAL H H 1 7.518 . . 1 . . . . . . . . 5534 1 312 . 1 1 74 74 VAL HA H 1 4.005 . . 1 . . . . . . . . 5534 1 313 . 1 1 74 74 VAL CA C 13 64.844 . . 1 . . . . . . . . 5534 1 314 . 1 1 74 74 VAL CB C 13 31.839 . . 1 . . . . . . . . 5534 1 315 . 1 1 74 74 VAL N N 15 120.349 . . 1 . . . . . . . . 5534 1 316 . 1 1 75 75 LEU H H 1 7.811 . . 1 . . . . . . . . 5534 1 317 . 1 1 75 75 LEU HA H 1 4.226 . . 1 . . . . . . . . 5534 1 318 . 1 1 75 75 LEU CA C 13 56.918 . . 1 . . . . . . . . 5534 1 319 . 1 1 75 75 LEU CB C 13 42.371 . . 1 . . . . . . . . 5534 1 320 . 1 1 75 75 LEU N N 15 119.204 . . 1 . . . . . . . . 5534 1 321 . 1 1 76 76 LYS H H 1 7.949 . . 1 . . . . . . . . 5534 1 322 . 1 1 76 76 LYS HA H 1 4.352 . . 1 . . . . . . . . 5534 1 323 . 1 1 76 76 LYS CA C 13 56.864 . . 1 . . . . . . . . 5534 1 324 . 1 1 76 76 LYS CB C 13 32.915 . . 1 . . . . . . . . 5534 1 325 . 1 1 76 76 LYS N N 15 116.380 . . 1 . . . . . . . . 5534 1 326 . 1 1 77 77 GLY H H 1 7.827 . . 1 . . . . . . . . 5534 1 327 . 1 1 77 77 GLY HA2 H 1 4.057 . . 1 . . . . . . . . 5534 1 328 . 1 1 77 77 GLY HA3 H 1 4.057 . . 1 . . . . . . . . 5534 1 329 . 1 1 77 77 GLY CA C 13 45.882 . . 1 . . . . . . . . 5534 1 330 . 1 1 77 77 GLY N N 15 107.993 . . 1 . . . . . . . . 5534 1 331 . 1 1 78 78 GLU H H 1 8.084 . . 1 . . . . . . . . 5534 1 332 . 1 1 78 78 GLU HA H 1 4.416 . . 1 . . . . . . . . 5534 1 333 . 1 1 78 78 GLU CA C 13 55.958 . . 1 . . . . . . . . 5534 1 334 . 1 1 78 78 GLU CB C 13 29.730 . . 1 . . . . . . . . 5534 1 335 . 1 1 78 78 GLU N N 15 119.601 . . 1 . . . . . . . . 5534 1 336 . 1 1 79 79 GLU H H 1 7.919 . . 1 . . . . . . . . 5534 1 337 . 1 1 79 79 GLU HA H 1 4.431 . . 1 . . . . . . . . 5534 1 338 . 1 1 79 79 GLU CA C 13 57.619 . . 1 . . . . . . . . 5534 1 339 . 1 1 79 79 GLU CB C 13 30.127 . . 1 . . . . . . . . 5534 1 340 . 1 1 79 79 GLU N N 15 125.557 . . 1 . . . . . . . . 5534 1 stop_ save_