data_16878 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16878 _Entry.Title ; NMR Structure of AIRE PHD Finger ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-18 _Entry.Accession_date 2010-04-18 _Entry.Last_release_date 2010-07-27 _Entry.Original_release_date 2010-07-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; NMR Structure of AIRE PHD Finger in Complex with unmodified Histone H3 1-20 N-terminal tail ; loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Suvobrata Chakravarty . . . . 16878 2 Lei Zeng . . . . 16878 3 MING-MING ZHOU . . . . 16878 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16878 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AIRE . 16878 APECED . 16878 'Histone Code' . 16878 'PHD Finger' . 16878 Transcription . 16878 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16878 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 163 16878 '15N chemical shifts' 47 16878 '1H chemical shifts' 318 16878 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 . . 2010-07-27 2010-04-18 original author . 16878 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16858 'DPF3b bound histone H3 acetylated lys 14' 16878 BMRB 16859 'DPF3b bound histone N-terminal H3' 16878 BMRB 16861 'DPF3b bound histone H4 acetylated lys 16' 16878 BMRB 16865 'DPF3b bound histone H4 acetylated serine 1' 16878 PDB 2KFT 'BMRB Entry Tracking System' 16878 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16878 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19446523 _Citation.Full_citation . _Citation.Title ; Structure and site-specific recognition of histone H3 by the PHD finger of human autoimmune regulator. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 17 _Citation.Journal_issue 5 _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 670 _Citation.Page_last 679 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Suvobrata Chakravarty . . . . 16878 1 2 Lei Zeng . . . . 16878 1 3 Ming-Ming Zhou . . . . 16878 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16878 _Assembly.ID 1 _Assembly.Name 'Reecognition of H3 by the PHD Finger' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 AIRE_PHD_finger_1 1 $AIRE_PHD_finger_1 A . yes native no no . . . 16878 1 2 Histone_H3_1-20Cys 2 $Histone_H3_1-20Cys B . no native no no . . . 16878 1 3 ZINC_1 3 $ZN C . no native no no . . . 16878 1 4 ZINC_2 3 $ZN D . no native no no . . . 16878 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AIRE_PHD_finger_1 _Entity.Sf_category entity _Entity.Sf_framecode AIRE_PHD_finger_1 _Entity.Entry_ID 16878 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AIRE_PHD_finger_1 _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 ; GSKNEDECAVCRDGGELICC DGCPRAFHLACLSPPLREIP SGTWRCSSCLQATVQE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'AIRE PHD Finger 1' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6019.845 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes . NP_000374 . AIRE . . . . . . . . . . . . . . 16878 1 2 no PDB 2KFT . ; Nmr Solution Structure Of The First Phd Finger Domain Of Human Autoimmune Regulator (Aire) In Complex With Histone H3(1-20cys) ; . . . . . 100.00 56 100.00 100.00 2.19e-31 . . . . 16878 1 3 no DBJ BAA23988 . 'AIRE-1 [Homo sapiens]' . . . . . 96.43 545 100.00 100.00 9.15e-29 . . . . 16878 1 4 no DBJ BAA23989 . 'AIRE-2 [Homo sapiens]' . . . . . 96.43 348 100.00 100.00 4.51e-28 . . . . 16878 1 5 no DBJ BAA23990 . 'AIRE-1 [Homo sapiens]' . . . . . 96.43 545 100.00 100.00 9.15e-29 . . . . 16878 1 6 no DBJ BAA23991 . 'AIRE-2 [Homo sapiens]' . . . . . 96.43 348 100.00 100.00 4.51e-28 . . . . 16878 1 7 no DBJ BAA23992 . 'AIRE-3 [Homo sapiens]' . . . . . 96.43 254 100.00 100.00 2.47e-28 . . . . 16878 1 8 no EMBL CAA08759 . 'AIRE [Homo sapiens]' . . . . . 96.43 515 100.00 100.00 4.89e-29 . . . . 16878 1 9 no EMBL CAB10790 . 'AIRE protein [Homo sapiens]' . . . . . 96.43 545 100.00 100.00 9.15e-29 . . . . 16878 1 10 no GB AAI37269 . 'AIRE protein [Homo sapiens]' . . . . . 96.43 348 100.00 100.00 4.51e-28 . . . . 16878 1 11 no GB AAI37271 . 'AIRE protein [Homo sapiens]' . . . . . 96.43 348 100.00 100.00 4.51e-28 . . . . 16878 1 12 no GB AIC54015 . 'AIRE, partial [synthetic construct]' . . . . . 96.43 348 100.00 100.00 4.51e-28 . . . . 16878 1 13 no GB EAX09441 . 'hCG401300, isoform CRA_a [Homo sapiens]' . . . . . 96.43 545 100.00 100.00 9.15e-29 . . . . 16878 1 14 no GB EAX09442 . 'hCG401300, isoform CRA_b [Homo sapiens]' . . . . . 96.43 254 100.00 100.00 2.47e-28 . . . . 16878 1 15 no REF NP_000374 . 'autoimmune regulator [Homo sapiens]' . . . . . 96.43 545 100.00 100.00 9.15e-29 . . . . 16878 1 16 no REF XP_003419041 . 'PREDICTED: autoimmune regulator [Loxodonta africana]' . . . . . 87.50 470 97.96 97.96 1.86e-24 . . . . 16878 1 17 no REF XP_004062941 . 'PREDICTED: autoimmune regulator [Gorilla gorilla gorilla]' . . . . . 96.43 545 100.00 100.00 9.53e-29 . . . . 16878 1 18 no REF XP_006876868 . 'PREDICTED: autoimmune regulator [Chrysochloris asiatica]' . . . . . 87.50 556 97.96 97.96 1.82e-24 . . . . 16878 1 19 no REF XP_008975805 . 'PREDICTED: autoimmune regulator [Pan paniscus]' . . . . . 96.43 526 100.00 100.00 9.60e-29 . . . . 16878 1 20 no SP O43918 . ; RecName: Full=Autoimmune regulator; AltName: Full=Autoimmune polyendocrinopathy candidiasis ectodermal dystrophy protein; Short ; . . . . . 96.43 545 100.00 100.00 9.15e-29 . . . . 16878 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 . GLY . 16878 1 2 . SER . 16878 1 3 . LYS . 16878 1 4 . ASN . 16878 1 5 . GLU . 16878 1 6 . ASP . 16878 1 7 . GLU . 16878 1 8 . CYS . 16878 1 9 . ALA . 16878 1 10 . VAL . 16878 1 11 . CYS . 16878 1 12 . ARG . 16878 1 13 . ASP . 16878 1 14 . GLY . 16878 1 15 . GLY . 16878 1 16 . GLU . 16878 1 17 . LEU . 16878 1 18 . ILE . 16878 1 19 . CYS . 16878 1 20 . CYS . 16878 1 21 . ASP . 16878 1 22 . GLY . 16878 1 23 . CYS . 16878 1 24 . PRO . 16878 1 25 . ARG . 16878 1 26 . ALA . 16878 1 27 . PHE . 16878 1 28 . HIS . 16878 1 29 . LEU . 16878 1 30 . ALA . 16878 1 31 . CYS . 16878 1 32 . LEU . 16878 1 33 . SER . 16878 1 34 . PRO . 16878 1 35 . PRO . 16878 1 36 . LEU . 16878 1 37 . ARG . 16878 1 38 . GLU . 16878 1 39 . ILE . 16878 1 40 . PRO . 16878 1 41 . SER . 16878 1 42 . GLY . 16878 1 43 . THR . 16878 1 44 . TRP . 16878 1 45 . ARG . 16878 1 46 . CYS . 16878 1 47 . SER . 16878 1 48 . SER . 16878 1 49 . CYS . 16878 1 50 . LEU . 16878 1 51 . GLN . 16878 1 52 . ALA . 16878 1 53 . THR . 16878 1 54 . VAL . 16878 1 55 . GLN . 16878 1 56 . GLU . 16878 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 16878 1 . SER 2 2 16878 1 . LYS 3 3 16878 1 . ASN 4 4 16878 1 . GLU 5 5 16878 1 . ASP 6 6 16878 1 . GLU 7 7 16878 1 . CYS 8 8 16878 1 . ALA 9 9 16878 1 . VAL 10 10 16878 1 . CYS 11 11 16878 1 . ARG 12 12 16878 1 . ASP 13 13 16878 1 . GLY 14 14 16878 1 . GLY 15 15 16878 1 . GLU 16 16 16878 1 . LEU 17 17 16878 1 . ILE 18 18 16878 1 . CYS 19 19 16878 1 . CYS 20 20 16878 1 . ASP 21 21 16878 1 . GLY 22 22 16878 1 . CYS 23 23 16878 1 . PRO 24 24 16878 1 . ARG 25 25 16878 1 . ALA 26 26 16878 1 . PHE 27 27 16878 1 . HIS 28 28 16878 1 . LEU 29 29 16878 1 . ALA 30 30 16878 1 . CYS 31 31 16878 1 . LEU 32 32 16878 1 . SER 33 33 16878 1 . PRO 34 34 16878 1 . PRO 35 35 16878 1 . LEU 36 36 16878 1 . ARG 37 37 16878 1 . GLU 38 38 16878 1 . ILE 39 39 16878 1 . PRO 40 40 16878 1 . SER 41 41 16878 1 . GLY 42 42 16878 1 . THR 43 43 16878 1 . TRP 44 44 16878 1 . ARG 45 45 16878 1 . CYS 46 46 16878 1 . SER 47 47 16878 1 . SER 48 48 16878 1 . CYS 49 49 16878 1 . LEU 50 50 16878 1 . GLN 51 51 16878 1 . ALA 52 52 16878 1 . THR 53 53 16878 1 . VAL 54 54 16878 1 . GLN 55 55 16878 1 . GLU 56 56 16878 1 stop_ save_ save_Histone_H3_1-20Cys _Entity.Sf_category entity _Entity.Sf_framecode Histone_H3_1-20Cys _Entity.Entry_ID 16878 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Histone_H3_1-20Cys _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ARTKQTARKSTGGKAPRKQL C ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Histone H3 1-20Cys' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2293.733 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-30 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 11358 . 'H3 peptide' . . . . . 95.24 20 100.00 100.00 6.88e-03 . . . . 16878 2 2 no BMRB 16694 . H3_Peptide . . . . . 95.24 20 100.00 100.00 6.88e-03 . . . . 16878 2 3 no PDB 2KFT . ; Nmr Solution Structure Of The First Phd Finger Domain Of Human Autoimmune Regulator (Aire) In Complex With Histone H3(1-20cys) ; . . . . . 100.00 21 100.00 100.00 4.95e-04 . . . . 16878 2 4 no PDB 2KWK . ; Solution Structures Of The Double Phd Fingers Of Human Transcriptional Protein Dpf3b Bound To A H3 Peptide Wild Type ; . . . . . 95.24 20 100.00 100.00 6.88e-03 . . . . 16878 2 5 no PDB 2YBA . 'Crystal Structure Of Nurf55 In Complex With Histone H3' . . . . . 90.48 19 100.00 100.00 4.27e-02 . . . . 16878 2 6 no PDB 3A1B . 'Crystal Structure Of The Dnmt3a Add Domain In Complex With Histone H3' . . . . . 95.24 159 100.00 100.00 3.16e-02 . . . . 16878 2 7 no DBJ BAB27616 . 'unnamed protein product [Mus musculus]' . . . . . 95.24 172 100.00 100.00 1.32e-02 . . . . 16878 2 8 no DBJ BAG57022 . 'unnamed protein product [Homo sapiens]' . . . . . 95.24 123 100.00 100.00 5.79e-03 . . . . 16878 2 9 no DBJ GAC74844 . 'histones H3 and H4 [Pseudozyma antarctica T-34]' . . . . . 95.24 484 100.00 100.00 2.65e-02 . . . . 16878 2 10 no EMBL CAG04369 . 'unnamed protein product [Tetraodon nigroviridis]' . . . . . 95.24 131 100.00 100.00 5.20e-03 . . . . 16878 2 11 no EMBL CAG11543 . 'unnamed protein product [Tetraodon nigroviridis]' . . . . . 76.19 199 100.00 100.00 7.52e+00 . . . . 16878 2 12 no EMBL CAP39588 . 'Protein CBG23439 [Caenorhabditis briggsae]' . . . . . 95.24 173 100.00 100.00 1.16e-02 . . . . 16878 2 13 no EMBL CAP53898 . 'histone H3 [Xenoturbella bocki]' . . . . . 90.48 135 100.00 100.00 2.14e-02 . . . . 16878 2 14 no EMBL CAP72538 . 'histone H3, partial [Ruditapes philippinarum]' . . . . . 76.19 17 100.00 100.00 2.55e+00 . . . . 16878 2 15 no GB AAH67493 . 'Histone cluster 1, H3i [Homo sapiens]' . . . . . 95.24 136 100.00 100.00 6.37e-03 . . . . 16878 2 16 no GB AAR37358 . 'histone phosphorylation reporter fusion protein [synthetic construct]' . . . . . 95.24 742 100.00 100.00 3.01e-03 . . . . 16878 2 17 no GB AAT97343 . 'GDBD-H3-Gcn5-HA fusion protein [Yeast two-hybrid vector pDG1]' . . . . . 95.24 541 100.00 100.00 1.10e-01 . . . . 16878 2 18 no GB AAT97344 . 'GDBD-H3-Gcn5(F221A)-HA fusion protein [Yeast two-hybrid vector pDG2]' . . . . . 95.24 541 100.00 100.00 1.29e-01 . . . . 16878 2 19 no GB AAX52110 . 'histone H3 [Anatoma euglypta]' . . . . . 85.71 125 100.00 100.00 7.43e-02 . . . . 16878 2 20 no REF NP_001281095 . 'uncharacterized protein LOC100194139 [Zea mays]' . . . . . 95.24 41 100.00 100.00 4.75e-03 . . . . 16878 2 21 no REF XP_001061048 . 'PREDICTED: histone H3.1 [Rattus norvegicus]' . . . . . 95.24 198 100.00 100.00 1.42e-02 . . . . 16878 2 22 no REF XP_001249529 . 'PREDICTED: histone H3.3 isoform X1 [Bos taurus]' . . . . . 95.24 136 100.00 100.00 5.68e-03 . . . . 16878 2 23 no REF XP_001712222 . 'h3 [Hemiselmis andersenii]' . . . . . 95.24 136 100.00 100.00 4.04e-03 . . . . 16878 2 24 no REF XP_002029274 . 'GL16668 [Drosophila persimilis]' . . . . . 95.24 191 100.00 100.00 6.17e-03 . . . . 16878 2 25 no TPG DAA24942 . 'TPA: histone H3.3B-like [Bos taurus]' . . . . . 90.48 136 100.00 100.00 3.38e-02 . . . . 16878 2 26 no TPG DAA45649 . 'TPA: histone H3 [Zea mays]' . . . . . 95.24 165 100.00 100.00 1.17e-02 . . . . 16878 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 . ALA . 16878 2 2 . ARG . 16878 2 3 . THR . 16878 2 4 . LYS . 16878 2 5 . GLN . 16878 2 6 . THR . 16878 2 7 . ALA . 16878 2 8 . ARG . 16878 2 9 . LYS . 16878 2 10 . SER . 16878 2 11 . THR . 16878 2 12 . GLY . 16878 2 13 . GLY . 16878 2 14 . LYS . 16878 2 15 . ALA . 16878 2 16 . PRO . 16878 2 17 . ARG . 16878 2 18 . LYS . 16878 2 19 . GLN . 16878 2 20 . LEU . 16878 2 21 . CYS . 16878 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 . ALA 1 1 16878 2 . ARG 2 2 16878 2 . THR 3 3 16878 2 . LYS 4 4 16878 2 . GLN 5 5 16878 2 . THR 6 6 16878 2 . ALA 7 7 16878 2 . ARG 8 8 16878 2 . LYS 9 9 16878 2 . SER 10 10 16878 2 . THR 11 11 16878 2 . GLY 12 12 16878 2 . GLY 13 13 16878 2 . LYS 14 14 16878 2 . ALA 15 15 16878 2 . PRO 16 16 16878 2 . ARG 17 17 16878 2 . LYS 18 18 16878 2 . GLN 19 19 16878 2 . LEU 20 20 16878 2 . CYS 21 21 16878 2 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 16878 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name ZN _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state no _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 . ZN . 16878 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 16878 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $AIRE_PHD_finger_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . AIRE . 16878 1 2 2 $Histone_H3_1-20Cys . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'Histone H3' . 16878 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 16878 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $AIRE_PHD_finger_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pGEX-4T3 . . . 16878 1 2 2 $Histone_H3_1-20Cys . 'chemical synthesis' . . . . . . . . . . . . . . . . 16878 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 16878 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _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 Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 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 InChI=1/Zn/q+2 InChI InChI 1.02b 16878 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 16878 ZN [Zn++] SMILES CACTVS 3.341 16878 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 16878 ZN [Zn+2] SMILES ACDLabs 10.04 16878 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16878 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16878 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 16878 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16878 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 16878 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16878 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10mM phosphate buffer, pH 7.0; 250mM NaCl,' _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 'AIRE PHD finger 1' '[U-100% 15N]' . . 1 $AIRE_PHD_finger_1 . . 0.5 . . mM . . . . 16878 1 2 'phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 16878 1 3 NaCl 'natural abundance' . . . . . . 250 . . mM . . . . 16878 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16878 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16878 1 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 16878 _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' 250 . mM 16878 1 pH 7.0 . pH 16878 1 pressure 1 . atm 16878 1 temperature 298 . K 16878 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16878 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version 2.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 16878 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16878 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16878 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version 1.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16878 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16878 2 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 16878 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 16878 _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 DRX . 800 . . . 16878 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 16878 _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 . . . . . . . . . . . . . . . . 16878 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16878 1 3 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16878 1 4 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16878 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16878 1 6 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16878 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16878 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 16878 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 42 internal direct . . . . . . 16878 1 H 1 water protons . . . . ppm 4.73 internal direct 1 . . . . . 16878 1 N 15 water nitrogen . . . . ppm 118 internal direct 1 . . . . . 16878 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 16878 _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 4 '3D HN(COCA)CB' 1 $sample_1 isotropic 16878 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.Ambiguity_set_ID _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 LYS HA H 1 4.356 . . 1 . . . . . 3 LYS HA . 16878 1 2 . 1 1 3 3 LYS HB2 H 1 1.803 . . 2 . . . . . 3 LYS HB1 . 16878 1 3 . 1 1 3 3 LYS HB3 H 1 1.736 . . 2 . . . . . 3 LYS HB2 . 16878 1 4 . 1 1 3 3 LYS HD2 H 1 1.633 . . 2 . . . . . 3 LYS HD1 . 16878 1 5 . 1 1 3 3 LYS HE2 H 1 2.948 . . 2 . . . . . 3 LYS HE1 . 16878 1 6 . 1 1 3 3 LYS HG2 H 1 1.383 . . 2 . . . . . 3 LYS HG1 . 16878 1 7 . 1 1 3 3 LYS CA C 13 56.810 . . 1 . . . . . 3 LYS CA . 16878 1 8 . 1 1 3 3 LYS CB C 13 33.250 . . 1 . . . . . 3 LYS CB . 16878 1 9 . 1 1 3 3 LYS CD C 13 28.960 . . 1 . . . . . 3 LYS CD . 16878 1 10 . 1 1 3 3 LYS CE C 13 41.940 . . 1 . . . . . 3 LYS CE . 16878 1 11 . 1 1 3 3 LYS CG C 13 24.690 . . 1 . . . . . 3 LYS CG . 16878 1 12 . 1 1 4 4 ASN HA H 1 5.267 . . 1 . . . . . 4 ASN HA . 16878 1 13 . 1 1 4 4 ASN HB2 H 1 2.578 . . 2 . . . . . 4 ASN HB1 . 16878 1 14 . 1 1 4 4 ASN HB3 H 1 2.380 . . 2 . . . . . 4 ASN HB2 . 16878 1 15 . 1 1 4 4 ASN CA C 13 53.210 . . 1 . . . . . 4 ASN CA . 16878 1 16 . 1 1 4 4 ASN CB C 13 42.910 . . 1 . . . . . 4 ASN CB . 16878 1 17 . 1 1 5 5 GLU H H 1 8.723 . . 1 . . . . . 5 GLU HN . 16878 1 18 . 1 1 5 5 GLU HA H 1 4.019 . . 1 . . . . . 5 GLU HA . 16878 1 19 . 1 1 5 5 GLU HB2 H 1 2.111 . . 2 . . . . . 5 GLU HB1 . 16878 1 20 . 1 1 5 5 GLU HG2 H 1 2.378 . . 2 . . . . . 5 GLU HG1 . 16878 1 21 . 1 1 5 5 GLU HG3 H 1 2.265 . . 2 . . . . . 5 GLU HG2 . 16878 1 22 . 1 1 5 5 GLU CA C 13 56.850 . . 1 . . . . . 5 GLU CA . 16878 1 23 . 1 1 5 5 GLU CB C 13 31.158 . . 1 . . . . . 5 GLU CB . 16878 1 24 . 1 1 5 5 GLU CG C 13 37.150 . . 1 . . . . . 5 GLU CG . 16878 1 25 . 1 1 5 5 GLU N N 15 119.960 . . 1 . . . . . 5 GLU N . 16878 1 26 . 1 1 6 6 ASP H H 1 8.211 . . 1 . . . . . 6 ASP HN . 16878 1 27 . 1 1 6 6 ASP HA H 1 4.477 . . 1 . . . . . 6 ASP HA . 16878 1 28 . 1 1 6 6 ASP HB2 H 1 2.905 . . 2 . . . . . 6 ASP HB1 . 16878 1 29 . 1 1 6 6 ASP HB3 H 1 2.411 . . 2 . . . . . 6 ASP HB2 . 16878 1 30 . 1 1 6 6 ASP CA C 13 53.990 . . 1 . . . . . 6 ASP CA . 16878 1 31 . 1 1 6 6 ASP CB C 13 41.860 . . 1 . . . . . 6 ASP CB . 16878 1 32 . 1 1 6 6 ASP N N 15 118.220 . . 1 . . . . . 6 ASP N . 16878 1 33 . 1 1 7 7 GLU H H 1 7.231 . . 1 . . . . . 7 GLU HN . 16878 1 34 . 1 1 7 7 GLU HA H 1 4.084 . . 1 . . . . . 7 GLU HA . 16878 1 35 . 1 1 7 7 GLU HB2 H 1 1.484 . . 2 . . . . . 7 GLU HB1 . 16878 1 36 . 1 1 7 7 GLU HG2 H 1 1.944 . . 2 . . . . . 7 GLU HG1 . 16878 1 37 . 1 1 7 7 GLU HG3 H 1 1.746 . . 2 . . . . . 7 GLU HG2 . 16878 1 38 . 1 1 7 7 GLU CA C 13 53.976 . . 1 . . . . . 7 GLU CA . 16878 1 39 . 1 1 7 7 GLU CB C 13 33.140 . . 1 . . . . . 7 GLU CB . 16878 1 40 . 1 1 7 7 GLU CG C 13 35.239 . . 1 . . . . . 7 GLU CG . 16878 1 41 . 1 1 7 7 GLU N N 15 116.179 . . 1 . . . . . 7 GLU N . 16878 1 42 . 1 1 8 8 CYS H H 1 8.170 . . 1 . . . . . 8 CYS HN . 16878 1 43 . 1 1 8 8 CYS HA H 1 4.068 . . 1 . . . . . 8 CYS HA . 16878 1 44 . 1 1 8 8 CYS HB2 H 1 3.320 . . 2 . . . . . 8 CYS HB1 . 16878 1 45 . 1 1 8 8 CYS HB3 H 1 1.989 . . 2 . . . . . 8 CYS HB2 . 16878 1 46 . 1 1 8 8 CYS CA C 13 57.740 . . 1 . . . . . 8 CYS CA . 16878 1 47 . 1 1 8 8 CYS CB C 13 31.250 . . 1 . . . . . 8 CYS CB . 16878 1 48 . 1 1 8 8 CYS N N 15 122.270 . . 1 . . . . . 8 CYS N . 16878 1 49 . 1 1 9 9 ALA H H 1 9.020 . . 1 . . . . . 9 ALA HN . 16878 1 50 . 1 1 9 9 ALA HA H 1 3.956 . . 1 . . . . . 9 ALA HA . 16878 1 51 . 1 1 9 9 ALA HB1 H 1 1.210 . . 1 . . . . . 9 ALA HB1 . 16878 1 52 . 1 1 9 9 ALA HB2 H 1 1.210 . . 1 . . . . . 9 ALA HB1 . 16878 1 53 . 1 1 9 9 ALA HB3 H 1 1.210 . . 1 . . . . . 9 ALA HB1 . 16878 1 54 . 1 1 9 9 ALA CA C 13 54.700 . . 1 . . . . . 9 ALA CA . 16878 1 55 . 1 1 9 9 ALA CB C 13 18.900 . . 1 . . . . . 9 ALA CB . 16878 1 56 . 1 1 9 9 ALA N N 15 111.380 . . 1 . . . . . 9 ALA N . 16878 1 57 . 1 1 10 10 VAL H H 1 9.006 . . 1 . . . . . 10 VAL HN . 16878 1 58 . 1 1 10 10 VAL HA H 1 4.032 . . 1 . . . . . 10 VAL HA . 16878 1 59 . 1 1 10 10 VAL HB H 1 2.328 . . 1 . . . . . 10 VAL HB . 16878 1 60 . 1 1 10 10 VAL HG11 H 1 1.308 . . 2 . . . . . 10 VAL HG11 . 16878 1 61 . 1 1 10 10 VAL HG12 H 1 1.308 . . 2 . . . . . 10 VAL HG11 . 16878 1 62 . 1 1 10 10 VAL HG13 H 1 1.308 . . 2 . . . . . 10 VAL HG11 . 16878 1 63 . 1 1 10 10 VAL HG21 H 1 1.109 . . 2 . . . . . 10 VAL HG21 . 16878 1 64 . 1 1 10 10 VAL HG22 H 1 1.109 . . 2 . . . . . 10 VAL HG21 . 16878 1 65 . 1 1 10 10 VAL HG23 H 1 1.109 . . 2 . . . . . 10 VAL HG21 . 16878 1 66 . 1 1 10 10 VAL CA C 13 65.264 . . 1 . . . . . 10 VAL CA . 16878 1 67 . 1 1 10 10 VAL CB C 13 33.694 . . 1 . . . . . 10 VAL CB . 16878 1 68 . 1 1 10 10 VAL CG1 C 13 21.355 . . 1 . . . . . 10 VAL CG1 . 16878 1 69 . 1 1 10 10 VAL CG2 C 13 20.460 . . 1 . . . . . 10 VAL CG2 . 16878 1 70 . 1 1 10 10 VAL N N 15 119.630 . . 1 . . . . . 10 VAL N . 16878 1 71 . 1 1 11 11 CYS H H 1 8.051 . . 1 . . . . . 11 CYS HN . 16878 1 72 . 1 1 11 11 CYS HA H 1 4.894 . . 1 . . . . . 11 CYS HA . 16878 1 73 . 1 1 11 11 CYS HB2 H 1 3.315 . . 2 . . . . . 11 CYS HB1 . 16878 1 74 . 1 1 11 11 CYS HB3 H 1 2.906 . . 2 . . . . . 11 CYS HB2 . 16878 1 75 . 1 1 11 11 CYS CA C 13 59.240 . . 1 . . . . . 11 CYS CA . 16878 1 76 . 1 1 11 11 CYS CB C 13 31.590 . . 1 . . . . . 11 CYS CB . 16878 1 77 . 1 1 11 11 CYS N N 15 117.354 . . 1 . . . . . 11 CYS N . 16878 1 78 . 1 1 12 12 ARG H H 1 8.048 . . 1 . . . . . 12 ARG HN . 16878 1 79 . 1 1 12 12 ARG HA H 1 4.039 . . 1 . . . . . 12 ARG HA . 16878 1 80 . 1 1 12 12 ARG HB2 H 1 2.120 . . 2 . . . . . 12 ARG HB1 . 16878 1 81 . 1 1 12 12 ARG HB3 H 1 2.020 . . 2 . . . . . 12 ARG HB2 . 16878 1 82 . 1 1 12 12 ARG HD2 H 1 3.110 . . 2 . . . . . 12 ARG HD1 . 16878 1 83 . 1 1 12 12 ARG HG2 H 1 1.600 . . 2 . . . . . 12 ARG HG1 . 16878 1 84 . 1 1 12 12 ARG HG3 H 1 1.392 . . 2 . . . . . 12 ARG HG2 . 16878 1 85 . 1 1 12 12 ARG CA C 13 57.300 . . 1 . . . . . 12 ARG CA . 16878 1 86 . 1 1 12 12 ARG CB C 13 26.070 . . 1 . . . . . 12 ARG CB . 16878 1 87 . 1 1 12 12 ARG CD C 13 42.180 . . 1 . . . . . 12 ARG CD . 16878 1 88 . 1 1 12 12 ARG CG C 13 26.370 . . 1 . . . . . 12 ARG CG . 16878 1 89 . 1 1 12 12 ARG N N 15 116.850 . . 1 . . . . . 12 ARG N . 16878 1 90 . 1 1 13 13 ASP H H 1 8.332 . . 1 . . . . . 13 ASP HN . 16878 1 91 . 1 1 13 13 ASP HA H 1 5.346 . . 1 . . . . . 13 ASP HA . 16878 1 92 . 1 1 13 13 ASP HB2 H 1 2.940 . . 2 . . . . . 13 ASP HB1 . 16878 1 93 . 1 1 13 13 ASP HB3 H 1 2.710 . . 2 . . . . . 13 ASP HB2 . 16878 1 94 . 1 1 13 13 ASP CA C 13 51.330 . . 1 . . . . . 13 ASP CA . 16878 1 95 . 1 1 13 13 ASP CB C 13 44.105 . . 1 . . . . . 13 ASP CB . 16878 1 96 . 1 1 13 13 ASP N N 15 120.130 . . 1 . . . . . 13 ASP N . 16878 1 97 . 1 1 14 14 GLY H H 1 8.438 . . 1 . . . . . 14 GLY HN . 16878 1 98 . 1 1 14 14 GLY HA2 H 1 4.143 . . 2 . . . . . 14 GLY HA1 . 16878 1 99 . 1 1 14 14 GLY HA3 H 1 3.890 . . 2 . . . . . 14 GLY HA2 . 16878 1 100 . 1 1 14 14 GLY CA C 13 43.860 . . 1 . . . . . 14 GLY CA . 16878 1 101 . 1 1 14 14 GLY N N 15 128.950 . . 1 . . . . . 14 GLY N . 16878 1 102 . 1 1 15 15 GLY H H 1 8.605 . . 1 . . . . . 15 GLY HN . 16878 1 103 . 1 1 15 15 GLY HA2 H 1 4.585 . . 2 . . . . . 15 GLY HA1 . 16878 1 104 . 1 1 15 15 GLY HA3 H 1 3.729 . . 2 . . . . . 15 GLY HA2 . 16878 1 105 . 1 1 15 15 GLY CA C 13 44.100 . . 1 . . . . . 15 GLY CA . 16878 1 106 . 1 1 15 15 GLY N N 15 109.340 . . 1 . . . . . 15 GLY N . 16878 1 107 . 1 1 16 16 GLU H H 1 8.755 . . 1 . . . . . 16 GLU HN . 16878 1 108 . 1 1 16 16 GLU HA H 1 4.231 . . 1 . . . . . 16 GLU HA . 16878 1 109 . 1 1 16 16 GLU HB2 H 1 2.110 . . 2 . . . . . 16 GLU HB1 . 16878 1 110 . 1 1 16 16 GLU HB3 H 1 2.010 . . 2 . . . . . 16 GLU HB2 . 16878 1 111 . 1 1 16 16 GLU CA C 13 56.880 . . 1 . . . . . 16 GLU CA . 16878 1 112 . 1 1 16 16 GLU CB C 13 29.560 . . 1 . . . . . 16 GLU CB . 16878 1 113 . 1 1 16 16 GLU N N 15 125.320 . . 1 . . . . . 16 GLU N . 16878 1 114 . 1 1 17 17 LEU H H 1 8.062 . . 1 . . . . . 17 LEU HN . 16878 1 115 . 1 1 17 17 LEU HA H 1 4.862 . . 1 . . . . . 17 LEU HA . 16878 1 116 . 1 1 17 17 LEU HB2 H 1 1.258 . . 2 . . . . . 17 LEU HB1 . 16878 1 117 . 1 1 17 17 LEU HB3 H 1 1.026 . . 2 . . . . . 17 LEU HB2 . 16878 1 118 . 1 1 17 17 LEU HD11 H 1 0.228 . . 2 . . . . . 17 LEU HD11 . 16878 1 119 . 1 1 17 17 LEU HD12 H 1 0.228 . . 2 . . . . . 17 LEU HD11 . 16878 1 120 . 1 1 17 17 LEU HD13 H 1 0.228 . . 2 . . . . . 17 LEU HD11 . 16878 1 121 . 1 1 17 17 LEU HD21 H 1 -0.187 . . 2 . . . . . 17 LEU HD21 . 16878 1 122 . 1 1 17 17 LEU HD22 H 1 -0.187 . . 2 . . . . . 17 LEU HD21 . 16878 1 123 . 1 1 17 17 LEU HD23 H 1 -0.187 . . 2 . . . . . 17 LEU HD21 . 16878 1 124 . 1 1 17 17 LEU HG H 1 1.276 . . 1 . . . . . 17 LEU HG . 16878 1 125 . 1 1 17 17 LEU CA C 13 52.978 . . 1 . . . . . 17 LEU CA . 16878 1 126 . 1 1 17 17 LEU CB C 13 44.740 . . 1 . . . . . 17 LEU CB . 16878 1 127 . 1 1 17 17 LEU CD1 C 13 26.000 . . 1 . . . . . 17 LEU CD1 . 16878 1 128 . 1 1 17 17 LEU CD2 C 13 22.571 . . 1 . . . . . 17 LEU CD2 . 16878 1 129 . 1 1 17 17 LEU CG C 13 25.893 . . 1 . . . . . 17 LEU CG . 16878 1 130 . 1 1 17 17 LEU N N 15 125.640 . . 1 . . . . . 17 LEU N . 16878 1 131 . 1 1 18 18 ILE H H 1 9.308 . . 1 . . . . . 18 ILE HN . 16878 1 132 . 1 1 18 18 ILE HA H 1 4.733 . . 1 . . . . . 18 ILE HA . 16878 1 133 . 1 1 18 18 ILE HB H 1 1.195 . . 1 . . . . . 18 ILE HB . 16878 1 134 . 1 1 18 18 ILE HD11 H 1 -0.376 . . 1 . . . . . 18 ILE HD11 . 16878 1 135 . 1 1 18 18 ILE HD12 H 1 -0.376 . . 1 . . . . . 18 ILE HD11 . 16878 1 136 . 1 1 18 18 ILE HD13 H 1 -0.376 . . 1 . . . . . 18 ILE HD11 . 16878 1 137 . 1 1 18 18 ILE HG12 H 1 1.165 . . 1 . . . . . 18 ILE HG11 . 16878 1 138 . 1 1 18 18 ILE HG13 H 1 0.667 . . 1 . . . . . 18 ILE HG12 . 16878 1 139 . 1 1 18 18 ILE HG21 H 1 0.371 . . 2 . . . . . 18 ILE HG21 . 16878 1 140 . 1 1 18 18 ILE HG22 H 1 0.371 . . 2 . . . . . 18 ILE HG21 . 16878 1 141 . 1 1 18 18 ILE HG23 H 1 0.371 . . 2 . . . . . 18 ILE HG21 . 16878 1 142 . 1 1 18 18 ILE CA C 13 59.710 . . 1 . . . . . 18 ILE CA . 16878 1 143 . 1 1 18 18 ILE CB C 13 40.393 . . 1 . . . . . 18 ILE CB . 16878 1 144 . 1 1 18 18 ILE CD1 C 13 13.920 . . 1 . . . . . 18 ILE CD1 . 16878 1 145 . 1 1 18 18 ILE CG1 C 13 28.050 . . 2 . . . . . 18 ILE CG1 . 16878 1 146 . 1 1 18 18 ILE CG2 C 13 15.351 . . 1 . . . . . 18 ILE CG2 . 16878 1 147 . 1 1 18 18 ILE N N 15 120.280 . . 1 . . . . . 18 ILE N . 16878 1 148 . 1 1 19 19 CYS HA H 1 4.554 . . 1 . . . . . 19 CYS HA . 16878 1 149 . 1 1 19 19 CYS HB2 H 1 3.320 . . 2 . . . . . 19 CYS HB1 . 16878 1 150 . 1 1 19 19 CYS HB3 H 1 2.880 . . 2 . . . . . 19 CYS HB2 . 16878 1 151 . 1 1 19 19 CYS CA C 13 59.370 . . 1 . . . . . 19 CYS CA . 16878 1 152 . 1 1 19 19 CYS CB C 13 31.800 . . 1 . . . . . 19 CYS CB . 16878 1 153 . 1 1 20 20 CYS H H 1 8.624 . . 1 . . . . . 20 CYS HN . 16878 1 154 . 1 1 20 20 CYS HA H 1 4.794 . . 1 . . . . . 20 CYS HA . 16878 1 155 . 1 1 20 20 CYS HB2 H 1 3.794 . . 2 . . . . . 20 CYS HB1 . 16878 1 156 . 1 1 20 20 CYS HB3 H 1 2.868 . . 2 . . . . . 20 CYS HB2 . 16878 1 157 . 1 1 20 20 CYS CA C 13 61.740 . . 1 . . . . . 20 CYS CA . 16878 1 158 . 1 1 20 20 CYS CB C 13 30.080 . . 1 . . . . . 20 CYS CB . 16878 1 159 . 1 1 20 20 CYS N N 15 126.140 . . 1 . . . . . 20 CYS N . 16878 1 160 . 1 1 21 21 ASP H H 1 8.295 . . 1 . . . . . 21 ASP HN . 16878 1 161 . 1 1 21 21 ASP HA H 1 4.948 . . 1 . . . . . 21 ASP HA . 16878 1 162 . 1 1 21 21 ASP HB2 H 1 2.880 . . 2 . . . . . 21 ASP HB1 . 16878 1 163 . 1 1 21 21 ASP HB3 H 1 2.580 . . 2 . . . . . 21 ASP HB2 . 16878 1 164 . 1 1 21 21 ASP CA C 13 56.560 . . 1 . . . . . 21 ASP CA . 16878 1 165 . 1 1 21 21 ASP CB C 13 41.370 . . 1 . . . . . 21 ASP CB . 16878 1 166 . 1 1 21 21 ASP N N 15 120.443 . . 1 . . . . . 21 ASP N . 16878 1 167 . 1 1 22 22 GLY H H 1 10.512 . . 1 . . . . . 22 GLY HN . 16878 1 168 . 1 1 22 22 GLY HA2 H 1 4.299 . . 2 . . . . . 22 GLY HA1 . 16878 1 169 . 1 1 22 22 GLY HA3 H 1 3.911 . . 2 . . . . . 22 GLY HA2 . 16878 1 170 . 1 1 22 22 GLY N N 15 113.090 . . 1 . . . . . 22 GLY N . 16878 1 171 . 1 1 23 23 CYS H H 1 7.968 . . 1 . . . . . 23 CYS HN . 16878 1 172 . 1 1 23 23 CYS HA H 1 4.974 . . 1 . . . . . 23 CYS HA . 16878 1 173 . 1 1 23 23 CYS HB2 H 1 3.178 . . 2 . . . . . 23 CYS HB1 . 16878 1 174 . 1 1 23 23 CYS HB3 H 1 2.655 . . 2 . . . . . 23 CYS HB2 . 16878 1 175 . 1 1 23 23 CYS CA C 13 57.530 . . 1 . . . . . 23 CYS CA . 16878 1 176 . 1 1 23 23 CYS CB C 13 30.565 . . 1 . . . . . 23 CYS CB . 16878 1 177 . 1 1 23 23 CYS N N 15 124.059 . . 1 . . . . . 23 CYS N . 16878 1 178 . 1 1 24 24 PRO HA H 1 4.785 . . 1 . . . . . 24 PRO HA . 16878 1 179 . 1 1 24 24 PRO HB2 H 1 2.443 . . 2 . . . . . 24 PRO HB1 . 16878 1 180 . 1 1 24 24 PRO HB3 H 1 1.954 . . 2 . . . . . 24 PRO HB2 . 16878 1 181 . 1 1 24 24 PRO HD2 H 1 3.767 . . 2 . . . . . 24 PRO HD1 . 16878 1 182 . 1 1 24 24 PRO HD3 H 1 3.497 . . 2 . . . . . 24 PRO HD2 . 16878 1 183 . 1 1 24 24 PRO HG2 H 1 1.946 . . 2 . . . . . 24 PRO HG1 . 16878 1 184 . 1 1 24 24 PRO HG3 H 1 1.851 . . 2 . . . . . 24 PRO HG2 . 16878 1 185 . 1 1 24 24 PRO CA C 13 63.750 . . 1 . . . . . 24 PRO CA . 16878 1 186 . 1 1 24 24 PRO CB C 13 32.124 . . 1 . . . . . 24 PRO CB . 16878 1 187 . 1 1 24 24 PRO CD C 13 50.869 . . 1 . . . . . 24 PRO CD . 16878 1 188 . 1 1 24 24 PRO CG C 13 27.810 . . 1 . . . . . 24 PRO CG . 16878 1 189 . 1 1 25 25 ARG H H 1 8.732 . . 1 . . . . . 25 ARG HN . 16878 1 190 . 1 1 25 25 ARG HA H 1 4.041 . . 1 . . . . . 25 ARG HA . 16878 1 191 . 1 1 25 25 ARG HB2 H 1 1.907 . . 2 . . . . . 25 ARG HB1 . 16878 1 192 . 1 1 25 25 ARG HB3 H 1 1.456 . . 2 . . . . . 25 ARG HB2 . 16878 1 193 . 1 1 25 25 ARG HD2 H 1 3.485 . . 2 . . . . . 25 ARG HD1 . 16878 1 194 . 1 1 25 25 ARG HD3 H 1 3.126 . . 2 . . . . . 25 ARG HD2 . 16878 1 195 . 1 1 25 25 ARG HG2 H 1 2.080 . . 2 . . . . . 25 ARG HG1 . 16878 1 196 . 1 1 25 25 ARG HG3 H 1 1.645 . . 2 . . . . . 25 ARG HG2 . 16878 1 197 . 1 1 25 25 ARG CA C 13 58.830 . . 1 . . . . . 25 ARG CA . 16878 1 198 . 1 1 25 25 ARG CB C 13 32.700 . . 1 . . . . . 25 ARG CB . 16878 1 199 . 1 1 25 25 ARG CD C 13 44.220 . . 1 . . . . . 25 ARG CD . 16878 1 200 . 1 1 25 25 ARG CG C 13 29.480 . . 1 . . . . . 25 ARG CG . 16878 1 201 . 1 1 25 25 ARG N N 15 120.290 . . 1 . . . . . 25 ARG N . 16878 1 202 . 1 1 26 26 ALA H H 1 8.595 . . 1 . . . . . 26 ALA HN . 16878 1 203 . 1 1 26 26 ALA HA H 1 5.357 . . 1 . . . . . 26 ALA HA . 16878 1 204 . 1 1 26 26 ALA HB1 H 1 1.072 . . 1 . . . . . 26 ALA HB1 . 16878 1 205 . 1 1 26 26 ALA HB2 H 1 1.072 . . 1 . . . . . 26 ALA HB1 . 16878 1 206 . 1 1 26 26 ALA HB3 H 1 1.072 . . 1 . . . . . 26 ALA HB1 . 16878 1 207 . 1 1 26 26 ALA CA C 13 50.490 . . 1 . . . . . 26 ALA CA . 16878 1 208 . 1 1 26 26 ALA CB C 13 23.550 . . 1 . . . . . 26 ALA CB . 16878 1 209 . 1 1 26 26 ALA N N 15 124.400 . . 1 . . . . . 26 ALA N . 16878 1 210 . 1 1 27 27 PHE H H 1 8.846 . . 1 . . . . . 27 PHE HN . 16878 1 211 . 1 1 27 27 PHE HA H 1 5.645 . . 1 . . . . . 27 PHE HA . 16878 1 212 . 1 1 27 27 PHE HB2 H 1 3.042 . . 2 . . . . . 27 PHE HB1 . 16878 1 213 . 1 1 27 27 PHE HB3 H 1 2.389 . . 2 . . . . . 27 PHE HB2 . 16878 1 214 . 1 1 27 27 PHE HD1 H 1 7.243 . . 3 . . . . . 27 PHE HD1 . 16878 1 215 . 1 1 27 27 PHE HE1 H 1 7.330 . . 3 . . . . . 27 PHE HE1 . 16878 1 216 . 1 1 27 27 PHE HZ H 1 7.351 . . 1 . . . . . 27 PHE HZ . 16878 1 217 . 1 1 27 27 PHE CA C 13 57.024 . . 1 . . . . . 27 PHE CA . 16878 1 218 . 1 1 27 27 PHE CB C 13 45.286 . . 1 . . . . . 27 PHE CB . 16878 1 219 . 1 1 27 27 PHE CD1 C 13 132.697 . . 3 . . . . . 27 PHE CD1 . 16878 1 220 . 1 1 27 27 PHE CE1 C 13 131.400 . . 3 . . . . . 27 PHE CE1 . 16878 1 221 . 1 1 27 27 PHE CZ C 13 129.890 . . 1 . . . . . 27 PHE CZ . 16878 1 222 . 1 1 27 27 PHE N N 15 113.607 . . 1 . . . . . 27 PHE N . 16878 1 223 . 1 1 28 28 HIS H H 1 8.652 . . 1 . . . . . 28 HIS HN . 16878 1 224 . 1 1 28 28 HIS HA H 1 4.941 . . 1 . . . . . 28 HIS HA . 16878 1 225 . 1 1 28 28 HIS HB2 H 1 3.663 . . 2 . . . . . 28 HIS HB1 . 16878 1 226 . 1 1 28 28 HIS HB3 H 1 3.539 . . 2 . . . . . 28 HIS HB2 . 16878 1 227 . 1 1 28 28 HIS HD2 H 1 7.410 . . 3 . . . . . 28 HIS HD2 . 16878 1 228 . 1 1 28 28 HIS HE1 H 1 7.309 . . 3 . . . . . 28 HIS HE1 . 16878 1 229 . 1 1 28 28 HIS CA C 13 58.470 . . 1 . . . . . 28 HIS CA . 16878 1 230 . 1 1 28 28 HIS CB C 13 30.750 . . 1 . . . . . 28 HIS CB . 16878 1 231 . 1 1 28 28 HIS CD2 C 13 118.890 . . 1 . . . . . 28 HIS CD2 . 16878 1 232 . 1 1 28 28 HIS CE1 C 13 138.950 . . 1 . . . . . 28 HIS CE1 . 16878 1 233 . 1 1 28 28 HIS N N 15 121.180 . . 1 . . . . . 28 HIS N . 16878 1 234 . 1 1 29 29 LEU H H 1 8.956 . . 1 . . . . . 29 LEU HN . 16878 1 235 . 1 1 29 29 LEU HA H 1 3.816 . . 1 . . . . . 29 LEU HA . 16878 1 236 . 1 1 29 29 LEU HB2 H 1 1.811 . . 2 . . . . . 29 LEU HB1 . 16878 1 237 . 1 1 29 29 LEU HB3 H 1 1.555 . . 2 . . . . . 29 LEU HB2 . 16878 1 238 . 1 1 29 29 LEU HD11 H 1 0.650 . . 2 . . . . . 29 LEU HD11 . 16878 1 239 . 1 1 29 29 LEU HD12 H 1 0.650 . . 2 . . . . . 29 LEU HD11 . 16878 1 240 . 1 1 29 29 LEU HD13 H 1 0.650 . . 2 . . . . . 29 LEU HD11 . 16878 1 241 . 1 1 29 29 LEU HD21 H 1 0.527 . . 2 . . . . . 29 LEU HD21 . 16878 1 242 . 1 1 29 29 LEU HD22 H 1 0.527 . . 2 . . . . . 29 LEU HD21 . 16878 1 243 . 1 1 29 29 LEU HD23 H 1 0.527 . . 2 . . . . . 29 LEU HD21 . 16878 1 244 . 1 1 29 29 LEU HG H 1 1.648 . . 1 . . . . . 29 LEU HG . 16878 1 245 . 1 1 29 29 LEU CA C 13 59.014 . . 1 . . . . . 29 LEU CA . 16878 1 246 . 1 1 29 29 LEU CB C 13 40.150 . . 1 . . . . . 29 LEU CB . 16878 1 247 . 1 1 29 29 LEU CD1 C 13 24.899 . . 1 . . . . . 29 LEU CD1 . 16878 1 248 . 1 1 29 29 LEU CD2 C 13 23.319 . . 1 . . . . . 29 LEU CD2 . 16878 1 249 . 1 1 29 29 LEU CG C 13 27.570 . . 1 . . . . . 29 LEU CG . 16878 1 250 . 1 1 29 29 LEU N N 15 124.560 . . 1 . . . . . 29 LEU N . 16878 1 251 . 1 1 30 30 ALA H H 1 8.285 . . 1 . . . . . 30 ALA HN . 16878 1 252 . 1 1 30 30 ALA HA H 1 4.314 . . 1 . . . . . 30 ALA HA . 16878 1 253 . 1 1 30 30 ALA HB1 H 1 1.453 . . 1 . . . . . 30 ALA HB1 . 16878 1 254 . 1 1 30 30 ALA HB2 H 1 1.453 . . 1 . . . . . 30 ALA HB1 . 16878 1 255 . 1 1 30 30 ALA HB3 H 1 1.453 . . 1 . . . . . 30 ALA HB1 . 16878 1 256 . 1 1 30 30 ALA CA C 13 53.413 . . 1 . . . . . 30 ALA CA . 16878 1 257 . 1 1 30 30 ALA CB C 13 18.463 . . 1 . . . . . 30 ALA CB . 16878 1 258 . 1 1 30 30 ALA N N 15 114.361 . . 1 . . . . . 30 ALA N . 16878 1 259 . 1 1 31 31 CYS H H 1 7.579 . . 1 . . . . . 31 CYS HN . 16878 1 260 . 1 1 31 31 CYS HA H 1 4.344 . . 1 . . . . . 31 CYS HA . 16878 1 261 . 1 1 31 31 CYS HB2 H 1 3.301 . . 2 . . . . . 31 CYS HB1 . 16878 1 262 . 1 1 31 31 CYS HB3 H 1 3.032 . . 2 . . . . . 31 CYS HB2 . 16878 1 263 . 1 1 31 31 CYS CA C 13 61.300 . . 1 . . . . . 31 CYS CA . 16878 1 264 . 1 1 31 31 CYS CB C 13 30.845 . . 1 . . . . . 31 CYS CB . 16878 1 265 . 1 1 31 31 CYS N N 15 115.617 . . 1 . . . . . 31 CYS N . 16878 1 266 . 1 1 32 32 LEU H H 1 6.744 . . 1 . . . . . 32 LEU HN . 16878 1 267 . 1 1 32 32 LEU HA H 1 4.082 . . 1 . . . . . 32 LEU HA . 16878 1 268 . 1 1 32 32 LEU HB2 H 1 1.847 . . 2 . . . . . 32 LEU HB1 . 16878 1 269 . 1 1 32 32 LEU HB3 H 1 1.389 . . 2 . . . . . 32 LEU HB2 . 16878 1 270 . 1 1 32 32 LEU HD11 H 1 0.752 . . 2 . . . . . 32 LEU HD11 . 16878 1 271 . 1 1 32 32 LEU HD12 H 1 0.752 . . 2 . . . . . 32 LEU HD11 . 16878 1 272 . 1 1 32 32 LEU HD13 H 1 0.752 . . 2 . . . . . 32 LEU HD11 . 16878 1 273 . 1 1 32 32 LEU HD21 H 1 0.456 . . 2 . . . . . 32 LEU HD21 . 16878 1 274 . 1 1 32 32 LEU HD22 H 1 0.456 . . 2 . . . . . 32 LEU HD21 . 16878 1 275 . 1 1 32 32 LEU HD23 H 1 0.456 . . 2 . . . . . 32 LEU HD21 . 16878 1 276 . 1 1 32 32 LEU HG H 1 1.804 . . 1 . . . . . 32 LEU HG . 16878 1 277 . 1 1 32 32 LEU CA C 13 55.203 . . 1 . . . . . 32 LEU CA . 16878 1 278 . 1 1 32 32 LEU CB C 13 43.954 . . 1 . . . . . 32 LEU CB . 16878 1 279 . 1 1 32 32 LEU CD1 C 13 26.850 . . 1 . . . . . 32 LEU CD1 . 16878 1 280 . 1 1 32 32 LEU CD2 C 13 23.518 . . 1 . . . . . 32 LEU CD2 . 16878 1 281 . 1 1 32 32 LEU CG C 13 26.850 . . 1 . . . . . 32 LEU CG . 16878 1 282 . 1 1 32 32 LEU N N 15 120.667 . . 1 . . . . . 32 LEU N . 16878 1 283 . 1 1 33 33 SER H H 1 7.940 . . 1 . . . . . 33 SER HN . 16878 1 284 . 1 1 33 33 SER HA H 1 4.732 . . 1 . . . . . 33 SER HA . 16878 1 285 . 1 1 33 33 SER HB2 H 1 3.740 . . 2 . . . . . 33 SER HB1 . 16878 1 286 . 1 1 33 33 SER HB3 H 1 3.624 . . 2 . . . . . 33 SER HB2 . 16878 1 287 . 1 1 33 33 SER CA C 13 54.150 . . 1 . . . . . 33 SER CA . 16878 1 288 . 1 1 33 33 SER CB C 13 64.610 . . 1 . . . . . 33 SER CB . 16878 1 289 . 1 1 33 33 SER N N 15 113.406 . . 1 . . . . . 33 SER N . 16878 1 290 . 1 1 34 34 PRO HA H 1 5.069 . . 1 . . . . . 34 PRO HA . 16878 1 291 . 1 1 34 34 PRO HB2 H 1 2.418 . . 2 . . . . . 34 PRO HB1 . 16878 1 292 . 1 1 34 34 PRO HB3 H 1 2.045 . . 2 . . . . . 34 PRO HB2 . 16878 1 293 . 1 1 34 34 PRO HD2 H 1 3.629 . . 2 . . . . . 34 PRO HD1 . 16878 1 294 . 1 1 34 34 PRO HD3 H 1 3.470 . . 2 . . . . . 34 PRO HD2 . 16878 1 295 . 1 1 34 34 PRO HG2 H 1 1.925 . . 2 . . . . . 34 PRO HG1 . 16878 1 296 . 1 1 34 34 PRO HG3 H 1 1.834 . . 2 . . . . . 34 PRO HG2 . 16878 1 297 . 1 1 34 34 PRO CA C 13 62.310 . . 1 . . . . . 34 PRO CA . 16878 1 298 . 1 1 34 34 PRO CB C 13 32.840 . . 1 . . . . . 34 PRO CB . 16878 1 299 . 1 1 34 34 PRO CD C 13 50.335 . . 1 . . . . . 34 PRO CD . 16878 1 300 . 1 1 34 34 PRO CG C 13 24.930 . . 1 . . . . . 34 PRO CG . 16878 1 301 . 1 1 35 35 PRO HA H 1 4.292 . . 1 . . . . . 35 PRO HA . 16878 1 302 . 1 1 35 35 PRO HB2 H 1 2.256 . . 2 . . . . . 35 PRO HB1 . 16878 1 303 . 1 1 35 35 PRO HB3 H 1 1.725 . . 2 . . . . . 35 PRO HB2 . 16878 1 304 . 1 1 35 35 PRO HD2 H 1 3.793 . . 2 . . . . . 35 PRO HD1 . 16878 1 305 . 1 1 35 35 PRO HD3 H 1 3.618 . . 2 . . . . . 35 PRO HD2 . 16878 1 306 . 1 1 35 35 PRO HG2 H 1 2.090 . . 2 . . . . . 35 PRO HG1 . 16878 1 307 . 1 1 35 35 PRO HG3 H 1 2.000 . . 2 . . . . . 35 PRO HG2 . 16878 1 308 . 1 1 35 35 PRO CA C 13 63.425 . . 1 . . . . . 35 PRO CA . 16878 1 309 . 1 1 35 35 PRO CB C 13 32.486 . . 1 . . . . . 35 PRO CB . 16878 1 310 . 1 1 35 35 PRO CD C 13 50.090 . . 1 . . . . . 35 PRO CD . 16878 1 311 . 1 1 35 35 PRO CG C 13 27.470 . . 1 . . . . . 35 PRO CG . 16878 1 312 . 1 1 36 36 LEU H H 1 7.337 . . 1 . . . . . 36 LEU HN . 16878 1 313 . 1 1 36 36 LEU HA H 1 4.560 . . 1 . . . . . 36 LEU HA . 16878 1 314 . 1 1 36 36 LEU HB2 H 1 1.475 . . 2 . . . . . 36 LEU HB1 . 16878 1 315 . 1 1 36 36 LEU HD11 H 1 0.654 . . 2 . . . . . 36 LEU HD11 . 16878 1 316 . 1 1 36 36 LEU HD12 H 1 0.654 . . 2 . . . . . 36 LEU HD11 . 16878 1 317 . 1 1 36 36 LEU HD13 H 1 0.654 . . 2 . . . . . 36 LEU HD11 . 16878 1 318 . 1 1 36 36 LEU HD21 H 1 0.817 . . 2 . . . . . 36 LEU HD21 . 16878 1 319 . 1 1 36 36 LEU HD22 H 1 0.817 . . 2 . . . . . 36 LEU HD21 . 16878 1 320 . 1 1 36 36 LEU HD23 H 1 0.817 . . 2 . . . . . 36 LEU HD21 . 16878 1 321 . 1 1 36 36 LEU HG H 1 1.695 . . 1 . . . . . 36 LEU HG . 16878 1 322 . 1 1 36 36 LEU CA C 13 53.705 . . 1 . . . . . 36 LEU CA . 16878 1 323 . 1 1 36 36 LEU CB C 13 44.671 . . 1 . . . . . 36 LEU CB . 16878 1 324 . 1 1 36 36 LEU CD1 C 13 24.695 . . 1 . . . . . 36 LEU CD1 . 16878 1 325 . 1 1 36 36 LEU CD2 C 13 22.864 . . 1 . . . . . 36 LEU CD2 . 16878 1 326 . 1 1 36 36 LEU CG C 13 27.330 . . 1 . . . . . 36 LEU CG . 16878 1 327 . 1 1 36 36 LEU N N 15 120.941 . . 1 . . . . . 36 LEU N . 16878 1 328 . 1 1 37 37 ARG H H 1 8.662 . . 1 . . . . . 37 ARG HN . 16878 1 329 . 1 1 37 37 ARG HA H 1 4.233 . . 1 . . . . . 37 ARG HA . 16878 1 330 . 1 1 37 37 ARG HB2 H 1 1.870 . . 2 . . . . . 37 ARG HB1 . 16878 1 331 . 1 1 37 37 ARG HB3 H 1 1.690 . . 2 . . . . . 37 ARG HB2 . 16878 1 332 . 1 1 37 37 ARG HD2 H 1 3.145 . . 2 . . . . . 37 ARG HD1 . 16878 1 333 . 1 1 37 37 ARG HG2 H 1 1.610 . . 2 . . . . . 37 ARG HG1 . 16878 1 334 . 1 1 37 37 ARG HG3 H 1 1.550 . . 2 . . . . . 37 ARG HG2 . 16878 1 335 . 1 1 37 37 ARG CA C 13 56.633 . . 1 . . . . . 37 ARG CA . 16878 1 336 . 1 1 37 37 ARG CB C 13 31.412 . . 1 . . . . . 37 ARG CB . 16878 1 337 . 1 1 37 37 ARG CD C 13 43.130 . . 1 . . . . . 37 ARG CD . 16878 1 338 . 1 1 37 37 ARG CG C 13 27.330 . . 1 . . . . . 37 ARG CG . 16878 1 339 . 1 1 37 37 ARG N N 15 118.789 . . 1 . . . . . 37 ARG N . 16878 1 340 . 1 1 38 38 GLU H H 1 7.336 . . 1 . . . . . 38 GLU HN . 16878 1 341 . 1 1 38 38 GLU HA H 1 4.454 . . 1 . . . . . 38 GLU HA . 16878 1 342 . 1 1 38 38 GLU HB2 H 1 1.920 . . 2 . . . . . 38 GLU HB1 . 16878 1 343 . 1 1 38 38 GLU HB3 H 1 1.760 . . 2 . . . . . 38 GLU HB2 . 16878 1 344 . 1 1 38 38 GLU HG2 H 1 2.020 . . 2 . . . . . 38 GLU HG1 . 16878 1 345 . 1 1 38 38 GLU CA C 13 54.096 . . 1 . . . . . 38 GLU CA . 16878 1 346 . 1 1 38 38 GLU CB C 13 32.736 . . 1 . . . . . 38 GLU CB . 16878 1 347 . 1 1 38 38 GLU CG C 13 35.470 . . 1 . . . . . 38 GLU CG . 16878 1 348 . 1 1 38 38 GLU N N 15 115.407 . . 1 . . . . . 38 GLU N . 16878 1 349 . 1 1 39 39 ILE H H 1 8.614 . . 1 . . . . . 39 ILE HN . 16878 1 350 . 1 1 39 39 ILE HA H 1 3.855 . . 1 . . . . . 39 ILE HA . 16878 1 351 . 1 1 39 39 ILE HB H 1 1.708 . . 1 . . . . . 39 ILE HB . 16878 1 352 . 1 1 39 39 ILE HD11 H 1 0.749 . . 1 . . . . . 39 ILE HD11 . 16878 1 353 . 1 1 39 39 ILE HD12 H 1 0.749 . . 1 . . . . . 39 ILE HD11 . 16878 1 354 . 1 1 39 39 ILE HD13 H 1 0.749 . . 1 . . . . . 39 ILE HD11 . 16878 1 355 . 1 1 39 39 ILE HG12 H 1 1.550 . . 1 . . . . . 39 ILE HG11 . 16878 1 356 . 1 1 39 39 ILE HG13 H 1 0.911 . . 1 . . . . . 39 ILE HG12 . 16878 1 357 . 1 1 39 39 ILE HG21 H 1 0.774 . . 2 . . . . . 39 ILE HG21 . 16878 1 358 . 1 1 39 39 ILE HG22 H 1 0.774 . . 2 . . . . . 39 ILE HG21 . 16878 1 359 . 1 1 39 39 ILE HG23 H 1 0.774 . . 2 . . . . . 39 ILE HG21 . 16878 1 360 . 1 1 39 39 ILE CA C 13 59.650 . . 1 . . . . . 39 ILE CA . 16878 1 361 . 1 1 39 39 ILE CB C 13 38.500 . . 1 . . . . . 39 ILE CB . 16878 1 362 . 1 1 39 39 ILE CD1 C 13 12.810 . . 1 . . . . . 39 ILE CD1 . 16878 1 363 . 1 1 39 39 ILE CG1 C 13 28.290 . . 2 . . . . . 39 ILE CG1 . 16878 1 364 . 1 1 39 39 ILE CG2 C 13 17.510 . . 1 . . . . . 39 ILE CG2 . 16878 1 365 . 1 1 39 39 ILE N N 15 124.029 . . 1 . . . . . 39 ILE N . 16878 1 366 . 1 1 40 40 PRO HA H 1 4.467 . . 1 . . . . . 40 PRO HA . 16878 1 367 . 1 1 40 40 PRO HB2 H 1 2.359 . . 2 . . . . . 40 PRO HB1 . 16878 1 368 . 1 1 40 40 PRO HB3 H 1 1.937 . . 2 . . . . . 40 PRO HB2 . 16878 1 369 . 1 1 40 40 PRO HD2 H 1 3.820 . . 2 . . . . . 40 PRO HD1 . 16878 1 370 . 1 1 40 40 PRO HD3 H 1 3.089 . . 2 . . . . . 40 PRO HD2 . 16878 1 371 . 1 1 40 40 PRO HG2 H 1 1.836 . . 2 . . . . . 40 PRO HG1 . 16878 1 372 . 1 1 40 40 PRO HG3 H 1 1.746 . . 2 . . . . . 40 PRO HG2 . 16878 1 373 . 1 1 40 40 PRO CA C 13 62.950 . . 1 . . . . . 40 PRO CA . 16878 1 374 . 1 1 40 40 PRO CB C 13 32.530 . . 1 . . . . . 40 PRO CB . 16878 1 375 . 1 1 40 40 PRO CD C 13 50.903 . . 1 . . . . . 40 PRO CD . 16878 1 376 . 1 1 40 40 PRO CG C 13 27.090 . . 1 . . . . . 40 PRO CG . 16878 1 377 . 1 1 41 41 SER H H 1 8.509 . . 1 . . . . . 41 SER HN . 16878 1 378 . 1 1 41 41 SER HA H 1 4.347 . . 1 . . . . . 41 SER HA . 16878 1 379 . 1 1 41 41 SER HB2 H 1 3.881 . . 2 . . . . . 41 SER HB1 . 16878 1 380 . 1 1 41 41 SER CA C 13 58.960 . . 1 . . . . . 41 SER CA . 16878 1 381 . 1 1 41 41 SER CB C 13 64.050 . . 1 . . . . . 41 SER CB . 16878 1 382 . 1 1 41 41 SER N N 15 116.580 . . 1 . . . . . 41 SER N . 16878 1 383 . 1 1 42 42 GLY H H 1 8.351 . . 1 . . . . . 42 GLY HN . 16878 1 384 . 1 1 42 42 GLY HA2 H 1 4.340 . . 2 . . . . . 42 GLY HA1 . 16878 1 385 . 1 1 42 42 GLY HA3 H 1 4.008 . . 2 . . . . . 42 GLY HA2 . 16878 1 386 . 1 1 42 42 GLY CA C 13 45.250 . . 1 . . . . . 42 GLY CA . 16878 1 387 . 1 1 42 42 GLY N N 15 111.340 . . 1 . . . . . 42 GLY N . 16878 1 388 . 1 1 43 43 THR HA H 1 4.348 . . 1 . . . . . 43 THR HA . 16878 1 389 . 1 1 43 43 THR HB H 1 4.117 . . 1 . . . . . 43 THR HB . 16878 1 390 . 1 1 43 43 THR HG21 H 1 1.211 . . 1 . . . . . 43 THR HG21 . 16878 1 391 . 1 1 43 43 THR HG22 H 1 1.211 . . 1 . . . . . 43 THR HG21 . 16878 1 392 . 1 1 43 43 THR HG23 H 1 1.211 . . 1 . . . . . 43 THR HG21 . 16878 1 393 . 1 1 43 43 THR CA C 13 62.600 . . 1 . . . . . 43 THR CA . 16878 1 394 . 1 1 43 43 THR CB C 13 69.700 . . 1 . . . . . 43 THR CB . 16878 1 395 . 1 1 43 43 THR CG2 C 13 21.101 . . 1 . . . . . 43 THR CG2 . 16878 1 396 . 1 1 44 44 TRP H H 1 8.966 . . 1 . . . . . 44 TRP HN . 16878 1 397 . 1 1 44 44 TRP HA H 1 4.331 . . 1 . . . . . 44 TRP HA . 16878 1 398 . 1 1 44 44 TRP HB2 H 1 3.215 . . 2 . . . . . 44 TRP HB1 . 16878 1 399 . 1 1 44 44 TRP HB3 H 1 2.980 . . 2 . . . . . 44 TRP HB2 . 16878 1 400 . 1 1 44 44 TRP HD1 H 1 7.211 . . 1 . . . . . 44 TRP HD1 . 16878 1 401 . 1 1 44 44 TRP HE1 H 1 9.767 . . 3 . . . . . 44 TRP HE1 . 16878 1 402 . 1 1 44 44 TRP HE3 H 1 7.350 . . 3 . . . . . 44 TRP HE3 . 16878 1 403 . 1 1 44 44 TRP HH2 H 1 6.308 . . 1 . . . . . 44 TRP HH2 . 16878 1 404 . 1 1 44 44 TRP HZ2 H 1 7.084 . . 3 . . . . . 44 TRP HZ2 . 16878 1 405 . 1 1 44 44 TRP HZ3 H 1 6.700 . . 3 . . . . . 44 TRP HZ3 . 16878 1 406 . 1 1 44 44 TRP CA C 13 59.882 . . 1 . . . . . 44 TRP CA . 16878 1 407 . 1 1 44 44 TRP CB C 13 32.227 . . 1 . . . . . 44 TRP CB . 16878 1 408 . 1 1 44 44 TRP CD1 C 13 126.010 . . 3 . . . . . 44 TRP CD1 . 16878 1 409 . 1 1 44 44 TRP CE3 C 13 121.260 . . 3 . . . . . 44 TRP CE3 . 16878 1 410 . 1 1 44 44 TRP CH2 C 13 123.850 . . 1 . . . . . 44 TRP CH2 . 16878 1 411 . 1 1 44 44 TRP CZ2 C 13 114.367 . . 3 . . . . . 44 TRP CZ2 . 16878 1 412 . 1 1 44 44 TRP CZ3 C 13 119.970 . . 3 . . . . . 44 TRP CZ3 . 16878 1 413 . 1 1 44 44 TRP N N 15 128.820 . . 1 . . . . . 44 TRP N . 16878 1 414 . 1 1 44 44 TRP NE1 N 15 128.240 . . 1 . . . . . 44 TRP NE1 . 16878 1 415 . 1 1 45 45 ARG H H 1 6.771 . . 1 . . . . . 45 ARG HN . 16878 1 416 . 1 1 45 45 ARG HA H 1 5.156 . . 1 . . . . . 45 ARG HA . 16878 1 417 . 1 1 45 45 ARG HB2 H 1 1.274 . . 2 . . . . . 45 ARG HB1 . 16878 1 418 . 1 1 45 45 ARG HB3 H 1 1.158 . . 2 . . . . . 45 ARG HB2 . 16878 1 419 . 1 1 45 45 ARG HD2 H 1 2.936 . . 2 . . . . . 45 ARG HD1 . 16878 1 420 . 1 1 45 45 ARG HD3 H 1 2.886 . . 2 . . . . . 45 ARG HD2 . 16878 1 421 . 1 1 45 45 ARG HG2 H 1 1.476 . . 2 . . . . . 45 ARG HG1 . 16878 1 422 . 1 1 45 45 ARG HG3 H 1 1.263 . . 2 . . . . . 45 ARG HG2 . 16878 1 423 . 1 1 45 45 ARG CA C 13 53.157 . . 1 . . . . . 45 ARG CA . 16878 1 424 . 1 1 45 45 ARG CB C 13 34.825 . . 1 . . . . . 45 ARG CB . 16878 1 425 . 1 1 45 45 ARG CD C 13 43.380 . . 1 . . . . . 45 ARG CD . 16878 1 426 . 1 1 45 45 ARG CG C 13 28.530 . . 1 . . . . . 45 ARG CG . 16878 1 427 . 1 1 45 45 ARG N N 15 124.265 . . 1 . . . . . 45 ARG N . 16878 1 428 . 1 1 46 46 CYS H H 1 9.197 . . 1 . . . . . 46 CYS HN . 16878 1 429 . 1 1 46 46 CYS HA H 1 3.681 . . 1 . . . . . 46 CYS HA . 16878 1 430 . 1 1 46 46 CYS HB2 H 1 3.209 . . 2 . . . . . 46 CYS HB1 . 16878 1 431 . 1 1 46 46 CYS HB3 H 1 2.667 . . 2 . . . . . 46 CYS HB2 . 16878 1 432 . 1 1 46 46 CYS CA C 13 57.513 . . 1 . . . . . 46 CYS CA . 16878 1 433 . 1 1 46 46 CYS CB C 13 32.998 . . 1 . . . . . 46 CYS CB . 16878 1 434 . 1 1 46 46 CYS N N 15 124.586 . . 1 . . . . . 46 CYS N . 16878 1 435 . 1 1 47 47 SER H H 1 8.213 . . 1 . . . . . 47 SER HN . 16878 1 436 . 1 1 47 47 SER HA H 1 3.924 . . 1 . . . . . 47 SER HA . 16878 1 437 . 1 1 47 47 SER HB2 H 1 3.900 . . 2 . . . . . 47 SER HB1 . 16878 1 438 . 1 1 47 47 SER CA C 13 61.653 . . 1 . . . . . 47 SER CA . 16878 1 439 . 1 1 47 47 SER CB C 13 62.970 . . 1 . . . . . 47 SER CB . 16878 1 440 . 1 1 47 47 SER N N 15 111.881 . . 1 . . . . . 47 SER N . 16878 1 441 . 1 1 48 48 SER H H 1 8.232 . . 1 . . . . . 48 SER HN . 16878 1 442 . 1 1 48 48 SER HA H 1 4.317 . . 1 . . . . . 48 SER HA . 16878 1 443 . 1 1 48 48 SER HB2 H 1 3.980 . . 2 . . . . . 48 SER HB1 . 16878 1 444 . 1 1 48 48 SER HB3 H 1 3.921 . . 2 . . . . . 48 SER HB2 . 16878 1 445 . 1 1 48 48 SER CA C 13 61.961 . . 1 . . . . . 48 SER CA . 16878 1 446 . 1 1 48 48 SER CB C 13 62.948 . . 1 . . . . . 48 SER CB . 16878 1 447 . 1 1 48 48 SER N N 15 119.204 . . 1 . . . . . 48 SER N . 16878 1 448 . 1 1 49 49 CYS H H 1 8.350 . . 1 . . . . . 49 CYS HN . 16878 1 449 . 1 1 49 49 CYS HA H 1 3.896 . . 1 . . . . . 49 CYS HA . 16878 1 450 . 1 1 49 49 CYS HB2 H 1 2.803 . . 2 . . . . . 49 CYS HB1 . 16878 1 451 . 1 1 49 49 CYS HB3 H 1 2.706 . . 2 . . . . . 49 CYS HB2 . 16878 1 452 . 1 1 49 49 CYS CA C 13 65.055 . . 1 . . . . . 49 CYS CA . 16878 1 453 . 1 1 49 49 CYS CB C 13 28.780 . . 1 . . . . . 49 CYS CB . 16878 1 454 . 1 1 49 49 CYS N N 15 125.925 . . 1 . . . . . 49 CYS N . 16878 1 455 . 1 1 50 50 LEU H H 1 8.038 . . 1 . . . . . 50 LEU HN . 16878 1 456 . 1 1 50 50 LEU HA H 1 3.959 . . 1 . . . . . 50 LEU HA . 16878 1 457 . 1 1 50 50 LEU HB2 H 1 1.514 . . 2 . . . . . 50 LEU HB1 . 16878 1 458 . 1 1 50 50 LEU HB3 H 1 1.398 . . 2 . . . . . 50 LEU HB2 . 16878 1 459 . 1 1 50 50 LEU HD11 H 1 0.665 . . 2 . . . . . 50 LEU HD11 . 16878 1 460 . 1 1 50 50 LEU HD12 H 1 0.665 . . 2 . . . . . 50 LEU HD11 . 16878 1 461 . 1 1 50 50 LEU HD13 H 1 0.665 . . 2 . . . . . 50 LEU HD11 . 16878 1 462 . 1 1 50 50 LEU HD21 H 1 0.659 . . 2 . . . . . 50 LEU HD21 . 16878 1 463 . 1 1 50 50 LEU HD22 H 1 0.659 . . 2 . . . . . 50 LEU HD21 . 16878 1 464 . 1 1 50 50 LEU HD23 H 1 0.659 . . 2 . . . . . 50 LEU HD21 . 16878 1 465 . 1 1 50 50 LEU HG H 1 1.408 . . 1 . . . . . 50 LEU HG . 16878 1 466 . 1 1 50 50 LEU CA C 13 56.670 . . 1 . . . . . 50 LEU CA . 16878 1 467 . 1 1 50 50 LEU CB C 13 42.220 . . 1 . . . . . 50 LEU CB . 16878 1 468 . 1 1 50 50 LEU CD1 C 13 25.414 . . 1 . . . . . 50 LEU CD1 . 16878 1 469 . 1 1 50 50 LEU CD2 C 13 23.100 . . 1 . . . . . 50 LEU CD2 . 16878 1 470 . 1 1 50 50 LEU CG C 13 26.378 . . 1 . . . . . 50 LEU CG . 16878 1 471 . 1 1 50 50 LEU N N 15 119.740 . . 1 . . . . . 50 LEU N . 16878 1 472 . 1 1 51 51 GLN H H 1 7.650 . . 1 . . . . . 51 GLN HN . 16878 1 473 . 1 1 51 51 GLN HA H 1 4.145 . . 1 . . . . . 51 GLN HA . 16878 1 474 . 1 1 51 51 GLN HB2 H 1 2.121 . . 2 . . . . . 51 GLN HB1 . 16878 1 475 . 1 1 51 51 GLN HB3 H 1 2.054 . . 2 . . . . . 51 GLN HB2 . 16878 1 476 . 1 1 51 51 GLN HG2 H 1 2.432 . . 2 . . . . . 51 GLN HG1 . 16878 1 477 . 1 1 51 51 GLN HG3 H 1 2.378 . . 2 . . . . . 51 GLN HG2 . 16878 1 478 . 1 1 51 51 GLN CA C 13 56.890 . . 1 . . . . . 51 GLN CA . 16878 1 479 . 1 1 51 51 GLN CB C 13 29.050 . . 1 . . . . . 51 GLN CB . 16878 1 480 . 1 1 51 51 GLN CG C 13 33.800 . . 1 . . . . . 51 GLN CG . 16878 1 481 . 1 1 51 51 GLN N N 15 118.400 . . 1 . . . . . 51 GLN N . 16878 1 482 . 1 1 52 52 ALA H H 1 7.720 . . 1 . . . . . 52 ALA HN . 16878 1 483 . 1 1 52 52 ALA HA H 1 4.301 . . 1 . . . . . 52 ALA HA . 16878 1 484 . 1 1 52 52 ALA HB1 H 1 1.394 . . 1 . . . . . 52 ALA HB1 . 16878 1 485 . 1 1 52 52 ALA HB2 H 1 1.394 . . 1 . . . . . 52 ALA HB1 . 16878 1 486 . 1 1 52 52 ALA HB3 H 1 1.394 . . 1 . . . . . 52 ALA HB1 . 16878 1 487 . 1 1 52 52 ALA CA C 13 53.080 . . 1 . . . . . 52 ALA CA . 16878 1 488 . 1 1 52 52 ALA CB C 13 19.400 . . 1 . . . . . 52 ALA CB . 16878 1 489 . 1 1 52 52 ALA N N 15 122.740 . . 1 . . . . . 52 ALA N . 16878 1 490 . 1 1 53 53 THR H H 1 7.913 . . 1 . . . . . 53 THR HN . 16878 1 491 . 1 1 53 53 THR HA H 1 4.281 . . 1 . . . . . 53 THR HA . 16878 1 492 . 1 1 53 53 THR HB H 1 4.154 . . 1 . . . . . 53 THR HB . 16878 1 493 . 1 1 53 53 THR HG21 H 1 1.180 . . 1 . . . . . 53 THR HG21 . 16878 1 494 . 1 1 53 53 THR HG22 H 1 1.180 . . 1 . . . . . 53 THR HG21 . 16878 1 495 . 1 1 53 53 THR HG23 H 1 1.180 . . 1 . . . . . 53 THR HG21 . 16878 1 496 . 1 1 53 53 THR CA C 13 62.346 . . 1 . . . . . 53 THR CA . 16878 1 497 . 1 1 53 53 THR CB C 13 70.080 . . 1 . . . . . 53 THR CB . 16878 1 498 . 1 1 53 53 THR CG2 C 13 21.580 . . 1 . . . . . 53 THR CG2 . 16878 1 499 . 1 1 53 53 THR N N 15 112.960 . . 1 . . . . . 53 THR N . 16878 1 500 . 1 1 54 54 VAL H H 1 8.054 . . 1 . . . . . 54 VAL HN . 16878 1 501 . 1 1 54 54 VAL HA H 1 4.083 . . 1 . . . . . 54 VAL HA . 16878 1 502 . 1 1 54 54 VAL HB H 1 2.044 . . 1 . . . . . 54 VAL HB . 16878 1 503 . 1 1 54 54 VAL HG11 H 1 0.901 . . 2 . . . . . 54 VAL HG11 . 16878 1 504 . 1 1 54 54 VAL HG12 H 1 0.901 . . 2 . . . . . 54 VAL HG11 . 16878 1 505 . 1 1 54 54 VAL HG13 H 1 0.901 . . 2 . . . . . 54 VAL HG11 . 16878 1 506 . 1 1 54 54 VAL HG21 H 1 0.901 . . 2 . . . . . 54 VAL HG21 . 16878 1 507 . 1 1 54 54 VAL HG22 H 1 0.901 . . 2 . . . . . 54 VAL HG21 . 16878 1 508 . 1 1 54 54 VAL HG23 H 1 0.901 . . 2 . . . . . 54 VAL HG21 . 16878 1 509 . 1 1 54 54 VAL CA C 13 62.503 . . 1 . . . . . 54 VAL CA . 16878 1 510 . 1 1 54 54 VAL CB C 13 32.973 . . 1 . . . . . 54 VAL CB . 16878 1 511 . 1 1 54 54 VAL CG1 C 13 21.100 . . 1 . . . . . 54 VAL CG1 . 16878 1 512 . 1 1 54 54 VAL CG2 C 13 20.620 . . 1 . . . . . 54 VAL CG2 . 16878 1 513 . 1 1 54 54 VAL N N 15 123.078 . . 1 . . . . . 54 VAL N . 16878 1 514 . 1 1 55 55 GLN H H 1 8.429 . . 1 . . . . . 55 GLN HN . 16878 1 515 . 1 1 55 55 GLN HA H 1 4.342 . . 1 . . . . . 55 GLN HA . 16878 1 516 . 1 1 55 55 GLN HB2 H 1 2.080 . . 2 . . . . . 55 GLN HB1 . 16878 1 517 . 1 1 55 55 GLN HB3 H 1 1.935 . . 2 . . . . . 55 GLN HB2 . 16878 1 518 . 1 1 55 55 GLN HG2 H 1 2.320 . . 2 . . . . . 55 GLN HG1 . 16878 1 519 . 1 1 55 55 GLN CA C 13 55.820 . . 1 . . . . . 55 GLN CA . 16878 1 520 . 1 1 55 55 GLN CB C 13 29.944 . . 1 . . . . . 55 GLN CB . 16878 1 521 . 1 1 55 55 GLN N N 15 125.400 . . 1 . . . . . 55 GLN N . 16878 1 522 . 1 1 56 56 GLU H H 1 8.097 . . 1 . . . . . 56 GLU HN . 16878 1 523 . 1 1 56 56 GLU HA H 1 4.085 . . 1 . . . . . 56 GLU HA . 16878 1 524 . 1 1 56 56 GLU HB2 H 1 2.132 . . 2 . . . . . 56 GLU HB1 . 16878 1 525 . 1 1 56 56 GLU HB3 H 1 1.880 . . 2 . . . . . 56 GLU HB2 . 16878 1 526 . 1 1 56 56 GLU CA C 13 58.290 . . 1 . . . . . 56 GLU CA . 16878 1 527 . 1 1 56 56 GLU CB C 13 31.330 . . 1 . . . . . 56 GLU CB . 16878 1 528 . 1 1 56 56 GLU N N 15 128.690 . . 1 . . . . . 56 GLU N . 16878 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode peak_list_1 _Spectral_peak_list.Entry_ID 16878 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID . _Spectral_peak_list.Experiment_name . _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions . _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 126.9548 . volume 16878 1 2 28.9468 . volume 16878 1 3 38.2174 . volume 16878 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.47409 . . . . . . . . . . . . . 16878 1 1 2 7.23955 . . . . . . . . . . . . . 16878 1 1 3 126.06761 . . . . . . . . . . . . . 16878 1 2 1 1.6906 . . . . . . . . . . . . . 16878 1 2 2 7.25598 . . . . . . . . . . . . . 16878 1 2 3 120.21528 . . . . . . . . . . . . . 16878 1 3 1 1.64784 . . . . . . . . . . . . . 16878 1 3 2 8.34716 . . . . . . . . . . . . . 16878 1 3 3 120.21528 . . . . . . . . . . . . . 16878 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 . . . 1.47409 . . . . . . . . . . . . . 201 . HB1 . . 1 . . 16878 1 1 2 . . . 7.23955 . . . . . . . . . . . . . 44 . HD1 . . 1 . . 16878 1 1 3 . . . 126.06761 . . . . . . . . . . . . . 44 . CD1 . . 1 . . 16878 1 stop_ save_ save_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode peak_list_2 _Spectral_peak_list.Entry_ID 16878 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID . _Spectral_peak_list.Experiment_name . _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions . _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 8.3207 . volume 16878 2 2 4.989 . volume 16878 2 3 1.6088 . volume 16878 2 4 10.996 . volume 16878 2 5 8.0824 . volume 16878 2 6 2.4377 . volume 16878 2 7 14.8815 . volume 16878 2 8 22.8381 . volume 16878 2 9 22.7688 . volume 16878 2 10 17.152 . volume 16878 2 11 5.7404 . volume 16878 2 12 3.7267 . volume 16878 2 13 5.8338 . volume 16878 2 14 7.6759 . volume 16878 2 15 11.2847 . volume 16878 2 16 4.3562 . volume 16878 2 17 14.0507 . volume 16878 2 18 4.3096 . volume 16878 2 19 3.1582 . volume 16878 2 20 10.5536 . volume 16878 2 21 3.4444 . volume 16878 2 22 7.0318 . volume 16878 2 23 2.5208 . volume 16878 2 24 1.9106 . volume 16878 2 25 3.1946 . volume 16878 2 26 2.4325 . volume 16878 2 27 6.0925 . volume 16878 2 28 3.0811 . volume 16878 2 29 2.7125 . volume 16878 2 30 8.7949 . volume 16878 2 31 13.8965 . volume 16878 2 32 1.3849 . volume 16878 2 33 30.2339 . volume 16878 2 34 2.8159 . volume 16878 2 35 9.9805 . volume 16878 2 36 2.7224 . volume 16878 2 37 6.4812 . volume 16878 2 38 21.9713 . volume 16878 2 39 27.4769 . volume 16878 2 40 11.692 . volume 16878 2 41 4.4005 . volume 16878 2 42 1.813 . volume 16878 2 43 5.3568 . volume 16878 2 44 0.8099 . volume 16878 2 45 11.4129 . volume 16878 2 46 8.8128 . volume 16878 2 47 14.5681 . volume 16878 2 48 7.1154 . volume 16878 2 49 7.0832 . volume 16878 2 50 2.5539 . volume 16878 2 51 1.3169 . volume 16878 2 52 1.1199 . volume 16878 2 53 1.762 . volume 16878 2 54 2.1729 . volume 16878 2 55 1.8808 . volume 16878 2 56 0.3012 . volume 16878 2 57 1.1164 . volume 16878 2 58 0.6081 . volume 16878 2 59 1.2446 . volume 16878 2 60 0.8937 . volume 16878 2 61 1.4241 . volume 16878 2 62 0.7798 . volume 16878 2 63 1.2589 . volume 16878 2 64 13.2476 . volume 16878 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 -0.19475 . . . . . . . . . . . . . 16878 2 1 2 7.37019 . . . . . . . . . . . . . 16878 2 1 3 118.82098 . . . . . . . . . . . . . 16878 2 2 1 4.85474 . . . . . . . . . . . . . 16878 2 2 2 7.37924 . . . . . . . . . . . . . 16878 2 2 3 118.89555 . . . . . . . . . . . . . 16878 2 3 1 3.53716 . . . . . . . . . . . . . 16878 2 3 2 7.37203 . . . . . . . . . . . . . 16878 2 3 3 118.89555 . . . . . . . . . . . . . 16878 2 4 1 3.31827 . . . . . . . . . . . . . 16878 2 4 2 7.30631 . . . . . . . . . . . . . 16878 2 4 3 138.9502 . . . . . . . . . . . . . 16878 2 5 1 2.0144 . . . . . . . . . . . . . 16878 2 5 2 7.3123 . . . . . . . . . . . . . 16878 2 5 3 138.9502 . . . . . . . . . . . . . 16878 2 6 1 -0.19423 . . . . . . . . . . . . . 16878 2 6 2 7.28716 . . . . . . . . . . . . . 16878 2 6 3 138.9502 . . . . . . . . . . . . . 16878 2 7 1 2.9117 . . . . . . . . . . . . . 16878 2 7 2 7.30866 . . . . . . . . . . . . . 16878 2 7 3 138.9502 . . . . . . . . . . . . . 16878 2 8 1 2.3413 . . . . . . . . . . . . . 16878 2 8 2 7.23793 . . . . . . . . . . . . . 16878 2 8 3 132.69659 . . . . . . . . . . . . . 16878 2 9 1 3.04744 . . . . . . . . . . . . . 16878 2 9 2 7.24026 . . . . . . . . . . . . . 16878 2 9 3 132.69659 . . . . . . . . . . . . . 16878 2 10 1 1.31481 . . . . . . . . . . . . . 16878 2 10 2 7.24641 . . . . . . . . . . . . . 16878 2 10 3 132.69659 . . . . . . . . . . . . . 16878 2 11 1 0.43119 . . . . . . . . . . . . . 16878 2 11 2 7.23984 . . . . . . . . . . . . . 16878 2 11 3 132.69659 . . . . . . . . . . . . . 16878 2 12 1 5.36604 . . . . . . . . . . . . . 16878 2 12 2 7.24298 . . . . . . . . . . . . . 16878 2 12 3 132.69659 . . . . . . . . . . . . . 16878 2 13 1 5.6553 . . . . . . . . . . . . . 16878 2 13 2 7.24093 . . . . . . . . . . . . . 16878 2 13 3 132.69659 . . . . . . . . . . . . . 16878 2 14 1 6.30944 . . . . . . . . . . . . . 16878 2 14 2 7.24406 . . . . . . . . . . . . . 16878 2 14 3 132.69659 . . . . . . . . . . . . . 16878 2 15 1 6.7003 . . . . . . . . . . . . . 16878 2 15 2 7.24473 . . . . . . . . . . . . . 16878 2 15 3 132.69659 . . . . . . . . . . . . . 16878 2 16 1 1.21823 . . . . . . . . . . . . . 16878 2 16 2 7.30989 . . . . . . . . . . . . . 16878 2 16 3 131.40276 . . . . . . . . . . . . . 16878 2 17 1 1.31262 . . . . . . . . . . . . . 16878 2 17 2 7.3018 . . . . . . . . . . . . . 16878 2 17 3 131.40276 . . . . . . . . . . . . . 16878 2 18 1 1.4152 . . . . . . . . . . . . . 16878 2 18 2 7.31895 . . . . . . . . . . . . . 16878 2 18 3 131.40276 . . . . . . . . . . . . . 16878 2 19 1 1.94389 . . . . . . . . . . . . . 16878 2 19 2 7.31126 . . . . . . . . . . . . . 16878 2 19 3 131.40276 . . . . . . . . . . . . . 16878 2 20 1 2.67085 . . . . . . . . . . . . . 16878 2 20 2 7.32044 . . . . . . . . . . . . . 16878 2 20 3 131.40276 . . . . . . . . . . . . . 16878 2 21 1 2.90343 . . . . . . . . . . . . . 16878 2 21 2 7.32406 . . . . . . . . . . . . . 16878 2 21 3 131.40276 . . . . . . . . . . . . . 16878 2 22 1 3.20871 . . . . . . . . . . . . . 16878 2 22 2 7.32145 . . . . . . . . . . . . . 16878 2 22 3 131.40276 . . . . . . . . . . . . . 16878 2 23 1 3.7363 . . . . . . . . . . . . . 16878 2 23 2 7.31873 . . . . . . . . . . . . . 16878 2 23 3 131.40276 . . . . . . . . . . . . . 16878 2 24 1 6.30993 . . . . . . . . . . . . . 16878 2 24 2 7.30537 . . . . . . . . . . . . . 16878 2 24 3 131.40276 . . . . . . . . . . . . . 16878 2 25 1 6.69866 . . . . . . . . . . . . . 16878 2 25 2 7.31501 . . . . . . . . . . . . . 16878 2 25 3 131.40276 . . . . . . . . . . . . . 16878 2 26 1 2.66267 . . . . . . . . . . . . . 16878 2 26 2 7.35096 . . . . . . . . . . . . . 16878 2 26 3 129.67326 . . . . . . . . . . . . . 16878 2 27 1 3.17289 . . . . . . . . . . . . . 16878 2 27 2 7.35558 . . . . . . . . . . . . . 16878 2 27 3 129.67326 . . . . . . . . . . . . . 16878 2 28 1 4.4239 . . . . . . . . . . . . . 16878 2 28 2 7.20949 . . . . . . . . . . . . . 16878 2 28 3 126.01172 . . . . . . . . . . . . . 16878 2 29 1 3.00063 . . . . . . . . . . . . . 16878 2 29 2 7.20652 . . . . . . . . . . . . . 16878 2 29 3 126.01172 . . . . . . . . . . . . . 16878 2 30 1 0.42734 . . . . . . . . . . . . . 16878 2 30 2 7.08509 . . . . . . . . . . . . . 16878 2 30 3 114.36709 . . . . . . . . . . . . . 16878 2 31 1 0.66874 . . . . . . . . . . . . . 16878 2 31 2 7.08103 . . . . . . . . . . . . . 16878 2 31 3 114.36709 . . . . . . . . . . . . . 16878 2 32 1 0.74913 . . . . . . . . . . . . . 16878 2 32 2 7.08711 . . . . . . . . . . . . . 16878 2 32 3 114.36709 . . . . . . . . . . . . . 16878 2 33 1 6.30862 . . . . . . . . . . . . . 16878 2 33 2 7.08473 . . . . . . . . . . . . . 16878 2 33 3 114.36709 . . . . . . . . . . . . . 16878 2 34 1 2.67263 . . . . . . . . . . . . . 16878 2 34 2 6.29957 . . . . . . . . . . . . . 16878 2 34 3 123.8553 . . . . . . . . . . . . . 16878 2 35 1 0.42751 . . . . . . . . . . . . . 16878 2 35 2 6.30235 . . . . . . . . . . . . . 16878 2 35 3 123.8553 . . . . . . . . . . . . . 16878 2 36 1 3.20616 . . . . . . . . . . . . . 16878 2 36 2 6.29821 . . . . . . . . . . . . . 16878 2 36 3 123.8553 . . . . . . . . . . . . . 16878 2 37 1 3.69928 . . . . . . . . . . . . . 16878 2 37 2 6.31297 . . . . . . . . . . . . . 16878 2 37 3 123.8553 . . . . . . . . . . . . . 16878 2 38 1 6.70046 . . . . . . . . . . . . . 16878 2 38 2 6.30706 . . . . . . . . . . . . . 16878 2 38 3 123.8553 . . . . . . . . . . . . . 16878 2 39 1 7.08693 . . . . . . . . . . . . . 16878 2 39 2 6.30402 . . . . . . . . . . . . . 16878 2 39 3 123.8553 . . . . . . . . . . . . . 16878 2 40 1 7.24008 . . . . . . . . . . . . . 16878 2 40 2 6.30396 . . . . . . . . . . . . . 16878 2 40 3 123.8553 . . . . . . . . . . . . . 16878 2 41 1 7.32553 . . . . . . . . . . . . . 16878 2 41 2 6.30403 . . . . . . . . . . . . . 16878 2 41 3 123.8553 . . . . . . . . . . . . . 16878 2 42 1 2.67889 . . . . . . . . . . . . . 16878 2 42 2 6.69325 . . . . . . . . . . . . . 16878 2 42 3 119.97376 . . . . . . . . . . . . . 16878 2 43 1 2.90325 . . . . . . . . . . . . . 16878 2 43 2 6.69752 . . . . . . . . . . . . . 16878 2 43 3 119.97376 . . . . . . . . . . . . . 16878 2 44 1 3.75035 . . . . . . . . . . . . . 16878 2 44 2 6.70727 . . . . . . . . . . . . . 16878 2 44 3 119.97376 . . . . . . . . . . . . . 16878 2 45 1 6.30923 . . . . . . . . . . . . . 16878 2 45 2 6.70045 . . . . . . . . . . . . . 16878 2 45 3 119.97376 . . . . . . . . . . . . . 16878 2 46 1 7.24104 . . . . . . . . . . . . . 16878 2 46 2 6.70009 . . . . . . . . . . . . . 16878 2 46 3 119.97376 . . . . . . . . . . . . . 16878 2 47 1 7.35012 . . . . . . . . . . . . . 16878 2 47 2 6.69812 . . . . . . . . . . . . . 16878 2 47 3 119.97376 . . . . . . . . . . . . . 16878 2 48 1 6.70043 . . . . . . . . . . . . . 16878 2 48 2 7.35513 . . . . . . . . . . . . . 16878 2 48 3 121.26761 . . . . . . . . . . . . . 16878 2 49 1 7.49809 . . . . . . . . . . . . . 16878 2 49 2 7.35503 . . . . . . . . . . . . . 16878 2 49 3 121.26761 . . . . . . . . . . . . . 16878 2 50 1 3.20403 . . . . . . . . . . . . . 16878 2 50 2 7.34583 . . . . . . . . . . . . . 16878 2 50 3 121.26761 . . . . . . . . . . . . . 16878 2 51 1 1.21166 . . . . . . . . . . . . . 16878 2 51 2 7.36001 . . . . . . . . . . . . . 16878 2 51 3 129.67763 . . . . . . . . . . . . . 16878 2 52 1 1.3115 . . . . . . . . . . . . . 16878 2 52 2 7.3744 . . . . . . . . . . . . . 16878 2 52 3 129.67763 . . . . . . . . . . . . . 16878 2 53 1 1.4197 . . . . . . . . . . . . . 16878 2 53 2 7.37443 . . . . . . . . . . . . . 16878 2 53 3 129.67763 . . . . . . . . . . . . . 16878 2 54 1 1.93592 . . . . . . . . . . . . . 16878 2 54 2 7.36908 . . . . . . . . . . . . . 16878 2 54 3 129.67763 . . . . . . . . . . . . . 16878 2 55 1 3.69997 . . . . . . . . . . . . . 16878 2 55 2 7.36105 . . . . . . . . . . . . . 16878 2 55 3 118.89555 . . . . . . . . . . . . . 16878 2 56 1 3.20764 . . . . . . . . . . . . . 16878 2 56 2 6.68674 . . . . . . . . . . . . . 16878 2 56 3 119.97376 . . . . . . . . . . . . . 16878 2 57 1 4.78141 . . . . . . . . . . . . . 16878 2 57 2 6.70232 . . . . . . . . . . . . . 16878 2 57 3 119.97376 . . . . . . . . . . . . . 16878 2 58 1 0.6708 . . . . . . . . . . . . . 16878 2 58 2 6.30736 . . . . . . . . . . . . . 16878 2 58 3 123.8553 . . . . . . . . . . . . . 16878 2 59 1 1.70474 . . . . . . . . . . . . . 16878 2 59 2 7.19745 . . . . . . . . . . . . . 16878 2 59 3 126.01172 . . . . . . . . . . . . . 16878 2 60 1 1.97101 . . . . . . . . . . . . . 16878 2 60 2 7.20091 . . . . . . . . . . . . . 16878 2 60 3 126.01172 . . . . . . . . . . . . . 16878 2 61 1 3.20358 . . . . . . . . . . . . . 16878 2 61 2 7.19427 . . . . . . . . . . . . . 16878 2 61 3 126.01172 . . . . . . . . . . . . . 16878 2 62 1 2.90699 . . . . . . . . . . . . . 16878 2 62 2 7.23243 . . . . . . . . . . . . . 16878 2 62 3 132.69659 . . . . . . . . . . . . . 16878 2 63 1 1.21478 . . . . . . . . . . . . . 16878 2 63 2 7.23877 . . . . . . . . . . . . . 16878 2 63 3 132.69659 . . . . . . . . . . . . . 16878 2 64 1 3.69792 . . . . . . . . . . . . . 16878 2 64 2 7.08159 . . . . . . . . . . . . . 16878 2 64 3 114.36709 . . . . . . . . . . . . . 16878 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 . . . -0.19475 . . . . . . . . . . . . . 17 . HD21 . . 1 . . 16878 2 1 2 . . . 7.37019 . . . . . . . . . . . . . 28 . HD2 . . 1 . . 16878 2 1 3 . . . 118.82098 . . . . . . . . . . . . . 28 . CD2 . . 1 . . 16878 2 2 1 . . . 4.85474 . . . . . . . . . . . . . 17 . HA . . 1 . . 16878 2 2 2 . . . 7.37924 . . . . . . . . . . . . . 28 . HD2 . . 1 . . 16878 2 2 3 . . . 118.89555 . . . . . . . . . . . . . 28 . CD2 . . 1 . . 16878 2 3 1 . . . 3.53716 . . . . . . . . . . . . . 28 . HB2 . . 1 . . 16878 2 3 2 . . . 7.37203 . . . . . . . . . . . . . 28 . HD2 . . 1 . . 16878 2 3 3 . . . 118.89555 . . . . . . . . . . . . . 28 . CD2 . . 1 . . 16878 2 4 1 . . . 3.31827 . . . . . . . . . . . . . 8 . HB1 . . 1 . . 16878 2 4 2 . . . 7.30631 . . . . . . . . . . . . . 28 . HE1 . . 1 . . 16878 2 4 3 . . . 138.9502 . . . . . . . . . . . . . 28 . CE1 . . 1 . . 16878 2 5 1 . . . 2.0144 . . . . . . . . . . . . . 8 . HB2 . . 1 . . 16878 2 5 2 . . . 7.3123 . . . . . . . . . . . . . 28 . HE1 . . 1 . . 16878 2 5 3 . . . 138.9502 . . . . . . . . . . . . . 28 . CE1 . . 1 . . 16878 2 6 1 . . . -0.19423 . . . . . . . . . . . . . 17 . HD21 . . 1 . . 16878 2 6 2 . . . 7.28716 . . . . . . . . . . . . . 28 . HE1 . . 1 . . 16878 2 6 3 . . . 138.9502 . . . . . . . . . . . . . 28 . CE1 . . 1 . . 16878 2 7 1 . . . 2.9117 . . . . . . . . . . . . . 13 . HB1 . . 1 . . 16878 2 7 2 . . . 7.30866 . . . . . . . . . . . . . 28 . HE1 . . 1 . . 16878 2 7 3 . . . 138.9502 . . . . . . . . . . . . . 28 . CE1 . . 1 . . 16878 2 8 1 . . . 2.3413 . . . . . . . . . . . . . 27 . HB2 . . 1 . . 16878 2 8 2 . . . 7.23793 . . . . . . . . . . . . . 27 . HD1 . . 1 . . 16878 2 8 3 . . . 132.69659 . . . . . . . . . . . . . 27 . CD1 . . 1 . . 16878 2 9 1 . . . 3.04744 . . . . . . . . . . . . . 27 . HB1 . . 1 . . 16878 2 9 2 . . . 7.24026 . . . . . . . . . . . . . 27 . HD1 . . 1 . . 16878 2 9 3 . . . 132.69659 . . . . . . . . . . . . . 27 . CD1 . . 1 . . 16878 2 10 1 . . . 1.31481 . . . . . . . . . . . . . 10 . HG11 . . 1 . . 16878 2 10 2 . . . 7.24641 . . . . . . . . . . . . . 27 . HD1 . . 1 . . 16878 2 10 3 . . . 132.69659 . . . . . . . . . . . . . 27 . CD1 . . 1 . . 16878 2 11 1 . . . 0.43119 . . . . . . . . . . . . . 32 . HD21 . . 1 . . 16878 2 11 2 . . . 7.23984 . . . . . . . . . . . . . 27 . HD1 . . 1 . . 16878 2 11 3 . . . 132.69659 . . . . . . . . . . . . . 27 . CD1 . . 1 . . 16878 2 12 1 . . . 5.36604 . . . . . . . . . . . . . 26 . HA . . 1 . . 16878 2 12 2 . . . 7.24298 . . . . . . . . . . . . . 27 . HD1 . . 1 . . 16878 2 12 3 . . . 132.69659 . . . . . . . . . . . . . 27 . CD1 . . 1 . . 16878 2 13 1 . . . 5.6553 . . . . . . . . . . . . . 27 . HA . . 1 . . 16878 2 13 2 . . . 7.24093 . . . . . . . . . . . . . 27 . HD1 . . 1 . . 16878 2 13 3 . . . 132.69659 . . . . . . . . . . . . . 27 . CD1 . . 1 . . 16878 2 14 1 . . . 6.30944 . . . . . . . . . . . . . 44 . HH2 . . 1 . . 16878 2 14 2 . . . 7.24406 . . . . . . . . . . . . . 27 . HD1 . . 1 . . 16878 2 14 3 . . . 132.69659 . . . . . . . . . . . . . 27 . CD1 . . 1 . . 16878 2 15 1 . . . 6.7003 . . . . . . . . . . . . . 44 . HZ3 . . 1 . . 16878 2 15 2 . . . 7.24473 . . . . . . . . . . . . . 27 . HD1 . . 1 . . 16878 2 15 3 . . . 132.69659 . . . . . . . . . . . . . 27 . CD1 . . 1 . . 16878 2 16 1 . . . 1.21823 . . . . . . . . . . . . . 9 . HB1 . . 1 . . 16878 2 16 2 . . . 7.30989 . . . . . . . . . . . . . 27 . HE1 . . 1 . . 16878 2 16 3 . . . 131.40276 . . . . . . . . . . . . . 27 . CE1 . . 1 . . 16878 2 17 1 . . . 1.31262 . . . . . . . . . . . . . 10 . HG11 . . 1 . . 16878 2 17 2 . . . 7.3018 . . . . . . . . . . . . . 27 . HE1 . . 1 . . 16878 2 17 3 . . . 131.40276 . . . . . . . . . . . . . 27 . CE1 . . 1 . . 16878 2 18 1 . . . 1.4152 . . . . . . . . . . . . . 25 . HB2 . . 1 . . 16878 2 18 2 . . . 7.31895 . . . . . . . . . . . . . 27 . HE1 . . 1 . . 16878 2 18 3 . . . 131.40276 . . . . . . . . . . . . . 27 . CE1 . . 1 . . 16878 2 19 1 . . . 1.94389 . . . . . . . . . . . . . 25 . HB1 . . 1 . . 16878 2 19 2 . . . 7.31126 . . . . . . . . . . . . . 27 . HE1 . . 1 . . 16878 2 19 3 . . . 131.40276 . . . . . . . . . . . . . 27 . CE1 . . 1 . . 16878 2 20 1 . . . 2.67085 . . . . . . . . . . . . . 46 . HB2 . . 1 . . 16878 2 20 2 . . . 7.32044 . . . . . . . . . . . . . 27 . HE1 . . 1 . . 16878 2 20 3 . . . 131.40276 . . . . . . . . . . . . . 27 . CE1 . . 1 . . 16878 2 21 1 . . . 2.90343 . . . . . . . . . . . . . 20 . HB2 . . 1 . . 16878 2 21 2 . . . 7.32406 . . . . . . . . . . . . . 27 . HE1 . . 1 . . 16878 2 21 3 . . . 131.40276 . . . . . . . . . . . . . 27 . CE1 . . 1 . . 16878 2 22 1 . . . 3.20871 . . . . . . . . . . . . . 46 . HB1 . . 1 . . 16878 2 22 2 . . . 7.32145 . . . . . . . . . . . . . 27 . HE1 . . 1 . . 16878 2 22 3 . . . 131.40276 . . . . . . . . . . . . . 27 . CE1 . . 1 . . 16878 2 23 1 . . . 3.7363 . . . . . . . . . . . . . 20 . HB1 . . 1 . . 16878 2 23 2 . . . 7.31873 . . . . . . . . . . . . . 27 . HE1 . . 1 . . 16878 2 23 3 . . . 131.40276 . . . . . . . . . . . . . 27 . CE1 . . 1 . . 16878 2 24 1 . . . 6.30993 . . . . . . . . . . . . . 44 . HH2 . . 1 . . 16878 2 24 2 . . . 7.30537 . . . . . . . . . . . . . 27 . HE1 . . 1 . . 16878 2 24 3 . . . 131.40276 . . . . . . . . . . . . . 27 . CE1 . . 1 . . 16878 2 25 1 . . . 6.69866 . . . . . . . . . . . . . 44 . HZ3 . . 1 . . 16878 2 25 2 . . . 7.31501 . . . . . . . . . . . . . 27 . HE1 . . 1 . . 16878 2 25 3 . . . 131.40276 . . . . . . . . . . . . . 27 . CE1 . . 1 . . 16878 2 26 1 . . . 2.66267 . . . . . . . . . . . . . 46 . HB2 . . 1 . . 16878 2 26 2 . . . 7.35096 . . . . . . . . . . . . . 27 . HZ . . 1 . . 16878 2 26 3 . . . 129.67326 . . . . . . . . . . . . . 27 . CZ . . 1 . . 16878 2 27 1 . . . 3.17289 . . . . . . . . . . . . . 46 . HB1 . . 1 . . 16878 2 27 2 . . . 7.35558 . . . . . . . . . . . . . 27 . HZ . . 1 . . 16878 2 27 3 . . . 129.67326 . . . . . . . . . . . . . 27 . CZ . . 1 . . 16878 2 28 1 . . . 4.4239 . . . . . . . . . . . . . 40 . HA . . 1 . . 16878 2 28 2 . . . 7.20949 . . . . . . . . . . . . . 44 . HD1 . . 1 . . 16878 2 28 3 . . . 126.01172 . . . . . . . . . . . . . 44 . CD1 . . 1 . . 16878 2 29 1 . . . 3.00063 . . . . . . . . . . . . . 44 . HB2 . . 1 . . 16878 2 29 2 . . . 7.20652 . . . . . . . . . . . . . 44 . HD1 . . 1 . . 16878 2 29 3 . . . 126.01172 . . . . . . . . . . . . . 44 . CD1 . . 1 . . 16878 2 30 1 . . . 0.42734 . . . . . . . . . . . . . 32 . HD21 . . 1 . . 16878 2 30 2 . . . 7.08509 . . . . . . . . . . . . . 44 . HZ2 . . 1 . . 16878 2 30 3 . . . 114.36709 . . . . . . . . . . . . . 44 . CZ2 . . 1 . . 16878 2 31 1 . . . 0.66874 . . . . . . . . . . . . . 36 . HD11 . . 1 . . 16878 2 31 2 . . . 7.08103 . . . . . . . . . . . . . 44 . HZ2 . . 1 . . 16878 2 31 3 . . . 114.36709 . . . . . . . . . . . . . 44 . CZ2 . . 1 . . 16878 2 32 1 . . . 0.74913 . . . . . . . . . . . . . 32 . HD11 . . 1 . . 16878 2 32 2 . . . 7.08711 . . . . . . . . . . . . . 44 . HZ2 . . 1 . . 16878 2 32 3 . . . 114.36709 . . . . . . . . . . . . . 44 . CZ2 . . 1 . . 16878 2 33 1 . . . 6.30862 . . . . . . . . . . . . . 44 . HH2 . . 1 . . 16878 2 33 2 . . . 7.08473 . . . . . . . . . . . . . 44 . HZ2 . . 1 . . 16878 2 33 3 . . . 114.36709 . . . . . . . . . . . . . 44 . CZ2 . . 1 . . 16878 2 34 1 . . . 2.67263 . . . . . . . . . . . . . 46 . HB2 . . 1 . . 16878 2 34 2 . . . 6.29957 . . . . . . . . . . . . . 44 . HH2 . . 1 . . 16878 2 34 3 . . . 123.8553 . . . . . . . . . . . . . 44 . CH2 . . 1 . . 16878 2 35 1 . . . 0.42751 . . . . . . . . . . . . . 32 . HD21 . . 1 . . 16878 2 35 2 . . . 6.30235 . . . . . . . . . . . . . 44 . HH2 . . 1 . . 16878 2 35 3 . . . 123.8553 . . . . . . . . . . . . . 44 . CH2 . . 1 . . 16878 2 36 1 . . . 3.20616 . . . . . . . . . . . . . 46 . HB1 . . 1 . . 16878 2 36 2 . . . 6.29821 . . . . . . . . . . . . . 44 . HH2 . . 1 . . 16878 2 36 3 . . . 123.8553 . . . . . . . . . . . . . 44 . CH2 . . 1 . . 16878 2 37 1 . . . 3.69928 . . . . . . . . . . . . . 46 . HA . . 1 . . 16878 2 37 2 . . . 6.31297 . . . . . . . . . . . . . 44 . HH2 . . 1 . . 16878 2 37 3 . . . 123.8553 . . . . . . . . . . . . . 44 . CH2 . . 1 . . 16878 2 38 1 . . . 6.70046 . . . . . . . . . . . . . 44 . HZ3 . . 1 . . 16878 2 38 2 . . . 6.30706 . . . . . . . . . . . . . 44 . HH2 . . 1 . . 16878 2 38 3 . . . 123.8553 . . . . . . . . . . . . . 44 . CH2 . . 1 . . 16878 2 39 1 . . . 7.08693 . . . . . . . . . . . . . 44 . HZ2 . . 1 . . 16878 2 39 2 . . . 6.30402 . . . . . . . . . . . . . 44 . HH2 . . 1 . . 16878 2 39 3 . . . 123.8553 . . . . . . . . . . . . . 44 . CH2 . . 1 . . 16878 2 40 1 . . . 7.24008 . . . . . . . . . . . . . 27 . HD1 . . 1 . . 16878 2 40 2 . . . 6.30396 . . . . . . . . . . . . . 44 . HH2 . . 1 . . 16878 2 40 3 . . . 123.8553 . . . . . . . . . . . . . 44 . CH2 . . 1 . . 16878 2 41 1 . . . 7.32553 . . . . . . . . . . . . . 27 . HE1 . . 1 . . 16878 2 41 2 . . . 6.30403 . . . . . . . . . . . . . 44 . HH2 . . 1 . . 16878 2 41 3 . . . 123.8553 . . . . . . . . . . . . . 44 . CH2 . . 1 . . 16878 2 42 1 . . . 2.67889 . . . . . . . . . . . . . 46 . HB2 . . 1 . . 16878 2 42 2 . . . 6.69325 . . . . . . . . . . . . . 44 . HZ3 . . 1 . . 16878 2 42 3 . . . 119.97376 . . . . . . . . . . . . . 44 . CZ3 . . 1 . . 16878 2 43 1 . . . 2.90325 . . . . . . . . . . . . . 20 . HB2 . . 1 . . 16878 2 43 2 . . . 6.69752 . . . . . . . . . . . . . 44 . HZ3 . . 1 . . 16878 2 43 3 . . . 119.97376 . . . . . . . . . . . . . 44 . CZ3 . . 1 . . 16878 2 44 1 . . . 3.75035 . . . . . . . . . . . . . 20 . HB1 . . 1 . . 16878 2 44 2 . . . 6.70727 . . . . . . . . . . . . . 44 . HZ3 . . 1 . . 16878 2 44 3 . . . 119.97376 . . . . . . . . . . . . . 44 . CZ3 . . 1 . . 16878 2 45 1 . . . 6.30923 . . . . . . . . . . . . . 44 . HH2 . . 1 . . 16878 2 45 2 . . . 6.70045 . . . . . . . . . . . . . 44 . HZ3 . . 1 . . 16878 2 45 3 . . . 119.97376 . . . . . . . . . . . . . 44 . CZ3 . . 1 . . 16878 2 46 1 . . . 7.24104 . . . . . . . . . . . . . 27 . HD1 . . 1 . . 16878 2 46 2 . . . 6.70009 . . . . . . . . . . . . . 44 . HZ3 . . 1 . . 16878 2 46 3 . . . 119.97376 . . . . . . . . . . . . . 44 . CZ3 . . 1 . . 16878 2 47 1 . . . 7.35012 . . . . . . . . . . . . . 44 . HE3 . . 1 . . 16878 2 47 2 . . . 6.69812 . . . . . . . . . . . . . 44 . HZ3 . . 1 . . 16878 2 47 3 . . . 119.97376 . . . . . . . . . . . . . 44 . CZ3 . . 1 . . 16878 2 48 1 . . . 6.70043 . . . . . . . . . . . . . 44 . HZ3 . . 1 . . 16878 2 48 2 . . . 7.35513 . . . . . . . . . . . . . 44 . HE3 . . 1 . . 16878 2 48 3 . . . 121.26761 . . . . . . . . . . . . . 44 . CE3 . . 1 . . 16878 2 50 1 . . . 3.20403 . . . . . . . . . . . . . 44 . HB1 . . 1 . . 16878 2 50 2 . . . 7.34583 . . . . . . . . . . . . . 44 . HE3 . . 1 . . 16878 2 50 3 . . . 121.26761 . . . . . . . . . . . . . 44 . CE3 . . 1 . . 16878 2 51 1 . . . 1.21166 . . . . . . . . . . . . . 9 . HB1 . . 1 . . 16878 2 51 2 . . . 7.36001 . . . . . . . . . . . . . 27 . HZ . . 1 . . 16878 2 51 3 . . . 129.67763 . . . . . . . . . . . . . 27 . CZ . . 1 . . 16878 2 52 1 . . . 1.3115 . . . . . . . . . . . . . 10 . HG11 . . 1 . . 16878 2 52 2 . . . 7.3744 . . . . . . . . . . . . . 27 . HZ . . 1 . . 16878 2 52 3 . . . 129.67763 . . . . . . . . . . . . . 27 . CZ . . 1 . . 16878 2 53 1 . . . 1.4197 . . . . . . . . . . . . . 25 . HB2 . . 1 . . 16878 2 53 2 . . . 7.37443 . . . . . . . . . . . . . 27 . HZ . . 1 . . 16878 2 53 3 . . . 129.67763 . . . . . . . . . . . . . 27 . CZ . . 1 . . 16878 2 54 1 . . . 1.93592 . . . . . . . . . . . . . 25 . HB1 . . 1 . . 16878 2 54 2 . . . 7.36908 . . . . . . . . . . . . . 27 . HZ . . 1 . . 16878 2 54 3 . . . 129.67763 . . . . . . . . . . . . . 27 . CZ . . 1 . . 16878 2 55 1 . . . 3.69997 . . . . . . . . . . . . . 28 . HB1 . . 1 . . 16878 2 55 2 . . . 7.36105 . . . . . . . . . . . . . 28 . HD2 . . 1 . . 16878 2 55 3 . . . 118.89555 . . . . . . . . . . . . . 28 . CD2 . . 1 . . 16878 2 56 1 . . . 3.20764 . . . . . . . . . . . . . 46 . HB1 . . 1 . . 16878 2 56 2 . . . 6.68674 . . . . . . . . . . . . . 44 . HZ3 . . 1 . . 16878 2 56 3 . . . 119.97376 . . . . . . . . . . . . . 44 . CZ3 . . 1 . . 16878 2 57 1 . . . 4.78141 . . . . . . . . . . . . . 20 . HA . . 1 . . 16878 2 57 2 . . . 6.70232 . . . . . . . . . . . . . 44 . HZ3 . . 1 . . 16878 2 57 3 . . . 119.97376 . . . . . . . . . . . . . 44 . CZ3 . . 1 . . 16878 2 58 1 . . . 0.6708 . . . . . . . . . . . . . 36 . HD11 . . 1 . . 16878 2 58 2 . . . 6.30736 . . . . . . . . . . . . . 44 . HH2 . . 1 . . 16878 2 58 3 . . . 123.8553 . . . . . . . . . . . . . 44 . CH2 . . 1 . . 16878 2 59 1 . . . 1.70474 . . . . . . . . . . . . . 40 . HG2 . . 1 . . 16878 2 59 2 . . . 7.19745 . . . . . . . . . . . . . 44 . HD1 . . 1 . . 16878 2 59 3 . . . 126.01172 . . . . . . . . . . . . . 44 . CD1 . . 1 . . 16878 2 60 1 . . . 1.97101 . . . . . . . . . . . . . 40 . HB2 . . 1 . . 16878 2 60 2 . . . 7.20091 . . . . . . . . . . . . . 44 . HD1 . . 1 . . 16878 2 60 3 . . . 126.01172 . . . . . . . . . . . . . 44 . CD1 . . 1 . . 16878 2 61 1 . . . 3.20358 . . . . . . . . . . . . . 44 . HB1 . . 1 . . 16878 2 61 2 . . . 7.19427 . . . . . . . . . . . . . 44 . HD1 . . 1 . . 16878 2 61 3 . . . 126.01172 . . . . . . . . . . . . . 44 . CD1 . . 1 . . 16878 2 62 1 . . . 2.90699 . . . . . . . . . . . . . 20 . HB2 . . 1 . . 16878 2 62 2 . . . 7.23243 . . . . . . . . . . . . . 27 . HD1 . . 1 . . 16878 2 62 3 . . . 132.69659 . . . . . . . . . . . . . 27 . CD1 . . 1 . . 16878 2 63 1 . . . 1.21478 . . . . . . . . . . . . . 9 . HB1 . . 1 . . 16878 2 63 2 . . . 7.23877 . . . . . . . . . . . . . 27 . HD1 . . 1 . . 16878 2 63 3 . . . 132.69659 . . . . . . . . . . . . . 27 . CD1 . . 1 . . 16878 2 64 1 . . . 3.69792 . . . . . . . . . . . . . 46 . HA . . 1 . . 16878 2 64 2 . . . 7.08159 . . . . . . . . . . . . . 44 . HZ2 . . 1 . . 16878 2 64 3 . . . 114.36709 . . . . . . . . . . . . . 44 . CZ2 . . 1 . . 16878 2 stop_ save_