data_6699 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6699 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'NMR Chemical Shift Assignment of La3+ monosubstituted Calbindin D9k.' 'Structure analysis' ; The native metal ion (Ca2+) in the second site of calbindin D9k has been substituted here by La3+, in order to have a diamagnetic homologous to the paramagnetic system (Tm3+ monosubstituted calbindin D9k)with the same electric charges. ; 6699 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID 1 'NMR chemical shift assignment' 6699 1 stop_ loop_ _Study_entry_list.Study_ID _Study_entry_list.BMRB_accession_code _Study_entry_list.BMRB_entry_description _Study_entry_list.Details _Study_entry_list.Entry_ID _Study_entry_list.Study_list_ID 1 6699 'Assigned chemical shift entry' 'Backbone and Heavy Atom chemical shift assignments.' 6699 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6699 _Entry.Title ; Backbone 1H, 13C, 15N and heavy atoms Chemical Shift Assignments for La3+ monosubstituted calbindin D9k ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2005-06-22 _Entry.Accession_date 2005-06-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Stephane Balayssac . . . 6699 2 Beatriz Jimenez . . . 6699 3 Mario Piccioli . . . 6699 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6699 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 256 6699 '15N chemical shifts' 77 6699 '1H chemical shifts' 159 6699 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 2 . . 2006-05-03 2005-06-22 update author 'add concentration, etc.' 6699 1 . . 2006-04-27 2005-06-22 original author 'original release' 6699 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6697 'Tm 3+ substitute' 6699 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 6699 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16518694 _Citation.Full_citation . _Citation.Title ; Assignment Strategy for Fast Relaxing Signals: Complete Aminoacid Identification in Thulium Substituted Calbindin D(9K) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 34 _Citation.Journal_issue 2 _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 63 _Citation.Page_last 73 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Stephane Balayssac . . . 6699 1 2 Beatriz Jimenez . . . 6699 1 3 Mario Piccioli . . . 6699 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 6699 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 6699 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11727989 _Citation.Full_citation . _Citation.Title ; Paramagnetism-based versus classical constraints: an analysis of the solution structure of Ca Ln calbindin D9k ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 21 _Citation.Journal_issue 2 _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 85 _Citation.Page_last 98 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 I. Bertini . . . 6699 2 2 A. Donaire . . . 6699 2 3 B. Jimenez . . . 6699 2 4 C. Luchinat . . . 6699 2 5 G. Parigi . . . 6699 2 6 M. Piccioli . . . 6699 2 7 L. Poggi . . . 6699 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6699 _Assembly.ID 1 _Assembly.Name 'Calbindin D9k monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _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 'Calbindin D9k' 1 $Calbindin_D9k . . yes native no no . . . 6699 1 2 'CALCIUM (II) ION' 2 $CA . . . native no no . . . 6699 1 3 'LANTHANUM (III) ION' 3 $LA . . . native no no . . . 6699 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Calbindin_D9k _Entity.Sf_category entity _Entity.Sf_framecode Calbindin_D9k _Entity.Entry_ID 6699 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Calcium Protein' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KSPEELKGIFEKYAAKEGDP NQLSKEELKLLLQTEFPSLL KGMSTLDELFEELDKNGDGE VSFEEFQVLVKKISQ ; _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 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 1KSM . . . . . . . . . . . . . . . . 6699 1 2 no BMRB 15594 . calbindin_in_presence_of_Yb3+ . . . . . 100.00 75 100.00 100.00 4.19e-42 . . . . 6699 1 3 no BMRB 16340 . Calbindin_D9K . . . . . 100.00 76 98.67 98.67 7.84e-41 . . . . 6699 1 4 no BMRB 16758 . calbindin . . . . . 100.00 75 97.33 97.33 1.11e-39 . . . . 6699 1 5 no BMRB 247 . calbindin . . . . . 100.00 76 98.67 98.67 8.94e-41 . . . . 6699 1 6 no BMRB 325 . calbindin . . . . . 100.00 76 98.67 98.67 8.94e-41 . . . . 6699 1 7 no BMRB 326 . calbindin . . . . . 100.00 76 98.67 98.67 7.84e-41 . . . . 6699 1 8 no BMRB 327 . calbindin . . . . . 100.00 76 98.67 98.67 7.84e-41 . . . . 6699 1 9 no BMRB 4581 . calbindin_N56A . . . . . 100.00 75 98.67 98.67 4.11e-41 . . . . 6699 1 10 no BMRB 5207 . F36G . . . . . 100.00 76 98.67 98.67 7.84e-41 . . . . 6699 1 11 no BMRB 6697 . Calbindin_D9k . . . . . 100.00 75 100.00 100.00 4.19e-42 . . . . 6699 1 12 no BMRB 753 . calbindin . . . . . 100.00 76 98.67 98.67 7.84e-41 . . . . 6699 1 13 no BMRB 939 . calbindin . . . . . 100.00 76 98.67 98.67 7.84e-41 . . . . 6699 1 14 no BMRB 940 . calbindin . . . . . 100.00 76 98.67 98.67 7.84e-41 . . . . 6699 1 15 no PDB 1B1G . "Solvated Refinement Of Ca-Loaded Calbindin D9k" . . . . . 100.00 75 98.67 98.67 1.00e-40 . . . . 6699 1 16 no PDB 1BOC . "The Solution Structures Of Mutant Calbindin D9k's, As Determined By Nmr, Show That The Calcium Binding Site Can Adopt Different" . . . . . 100.00 76 97.33 97.33 1.04e-39 . . . . 6699 1 17 no PDB 1CDN . "Solution Structure Of (Cd2+)1-Calbindin D9k Reveals Details Of The Stepwise Structural Changes Along The Apo--> (Ca2+) Ii1--> (" . . . . . 100.00 76 98.67 98.67 7.84e-41 . . . . 6699 1 18 no PDB 1CLB . "Determination Of The Solution Structure Of Apo Calbindin D9k By Nmr Spectroscopy" . . . . . 100.00 76 98.67 98.67 7.84e-41 . . . . 6699 1 19 no PDB 1D1O . "Cooperativity In Ef-Hand Ca2+-Binding Proteins: Evidence Of Site-Site Communication From Binding-Induced Changes In Structure A" . . . . . 100.00 75 98.67 98.67 4.11e-41 . . . . 6699 1 20 no PDB 1HT9 . "Domain Swapping Ef-Hands" . . . . . 100.00 76 98.67 98.67 1.83e-41 . . . . 6699 1 21 no PDB 1IG5 . "Bovine Calbindin D9k Binding Mg2+" . . . . . 100.00 75 98.67 98.67 9.80e-41 . . . . 6699 1 22 no PDB 1IGV . "Bovine Calbindin D9k Binding Mn2+" . . . . . 100.00 75 98.67 98.67 9.80e-41 . . . . 6699 1 23 no PDB 1KCY . "Nmr Solution Structure Of Apo Calbindin D9k (F36g + P43m Mutant)" . . . . . 100.00 75 98.67 98.67 8.15e-41 . . . . 6699 1 24 no PDB 1KQV . "Family Of Nmr Solution Structures Of Ca Ln Calbindin D9k" . . . . . 100.00 79 100.00 100.00 2.57e-42 . . . . 6699 1 25 no PDB 1KSM . "Average Nmr Solution Structure Of Ca Ln Calbindin D9k" . . . . . 100.00 79 100.00 100.00 2.57e-42 . . . . 6699 1 26 no PDB 1N65 . "Family Of Nmr Solution Structures Of Ca Ce Calbindin D9k In Denaturating Conditions" . . . . . 100.00 75 100.00 100.00 4.19e-42 . . . . 6699 1 27 no PDB 2BCA . "High-Resolution Solution Structure Of Calcium-Loaded Calbindin D9k" . . . . . 100.00 76 98.67 98.67 7.84e-41 . . . . 6699 1 28 no PDB 2BCB . "High-Resolution Solution Structure Of Calcium-Loaded Calbindin D9k" . . . . . 100.00 75 98.67 98.67 1.00e-40 . . . . 6699 1 29 no PDB 2MAZ . "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Bovine Apo Calbindin" . . . . . 100.00 75 100.00 100.00 4.19e-42 . . . . 6699 1 30 no PDB 3ICB . "The Refined Structure Of Vitamin D-Dependent Calcium- Binding Protein From Bovine Intestine. Molecular Details, Ion Binding, An" . . . . . 100.00 75 98.67 98.67 9.80e-41 . . . . 6699 1 31 no PDB 4ICB . "Proline Cis-trans Isomers In Calbindin D9k Observed By X-ray Crystallography" . . . . . 100.00 76 98.67 98.67 8.94e-41 . . . . 6699 1 32 no GB AAA30420 . "calcium-binding protein [Bos taurus]" . . . . . 100.00 79 98.67 98.67 5.88e-41 . . . . 6699 1 33 no GB AAA72542 . "intestinal calcium binding protein (ICaBP), minor A form [synthetic construct]" . . . . . 100.00 76 98.67 98.67 8.94e-41 . . . . 6699 1 34 no GB AAI18481 . "S100 calcium binding protein G [Bos taurus]" . . . . . 100.00 79 98.67 98.67 5.88e-41 . . . . 6699 1 35 no GB ADO85633 . "calbindin D9K [Ovis aries]" . . . . . 53.33 40 97.50 97.50 3.13e-08 . . . . 6699 1 36 no PRF 0707237A:PDB=3ICB . "protein,Ca binding" . . . . . 100.00 75 98.67 98.67 9.80e-41 . . . . 6699 1 37 no REF NP_776682 . "protein S100-G [Bos taurus]" . . . . . 100.00 79 98.67 98.67 5.88e-41 . . . . 6699 1 38 no REF XP_004021986 . "PREDICTED: protein S100-G [Ovis aries]" . . . . . 100.00 79 98.67 98.67 5.88e-41 . . . . 6699 1 39 no REF XP_005701114 . "PREDICTED: protein S100-G [Capra hircus]" . . . . . 100.00 79 98.67 98.67 5.88e-41 . . . . 6699 1 40 no REF XP_005888771 . "PREDICTED: protein S100-G [Bos mutus]" . . . . . 100.00 79 98.67 98.67 5.88e-41 . . . . 6699 1 41 no REF XP_005982038 . "PREDICTED: protein S100-G [Pantholops hodgsonii]" . . . . . 100.00 79 98.67 98.67 5.88e-41 . . . . 6699 1 42 no SP P02633 . "RecName: Full=Protein S100-G; AltName: Full=Calbindin-D9k; AltName: Full=S100 calcium-binding protein G; AltName: Full=Vitamin " . . . . . 100.00 79 98.67 98.67 5.88e-41 . . . . 6699 1 43 no TPG DAA12577 . "TPA: protein S100-G [Bos taurus]" . . . . . 100.00 79 98.67 98.67 5.88e-41 . . . . 6699 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Calbindin D9k' abbreviation 6699 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 . LYS . 6699 1 2 . SER . 6699 1 3 . PRO . 6699 1 4 . GLU . 6699 1 5 . GLU . 6699 1 6 . LEU . 6699 1 7 . LYS . 6699 1 8 . GLY . 6699 1 9 . ILE . 6699 1 10 . PHE . 6699 1 11 . GLU . 6699 1 12 . LYS . 6699 1 13 . TYR . 6699 1 14 . ALA . 6699 1 15 . ALA . 6699 1 16 . LYS . 6699 1 17 . GLU . 6699 1 18 . GLY . 6699 1 19 . ASP . 6699 1 20 . PRO . 6699 1 21 . ASN . 6699 1 22 . GLN . 6699 1 23 . LEU . 6699 1 24 . SER . 6699 1 25 . LYS . 6699 1 26 . GLU . 6699 1 27 . GLU . 6699 1 28 . LEU . 6699 1 29 . LYS . 6699 1 30 . LEU . 6699 1 31 . LEU . 6699 1 32 . LEU . 6699 1 33 . GLN . 6699 1 34 . THR . 6699 1 35 . GLU . 6699 1 36 . PHE . 6699 1 37 . PRO . 6699 1 38 . SER . 6699 1 39 . LEU . 6699 1 40 . LEU . 6699 1 41 . LYS . 6699 1 42 . GLY . 6699 1 43 . MET . 6699 1 44 . SER . 6699 1 45 . THR . 6699 1 46 . LEU . 6699 1 47 . ASP . 6699 1 48 . GLU . 6699 1 49 . LEU . 6699 1 50 . PHE . 6699 1 51 . GLU . 6699 1 52 . GLU . 6699 1 53 . LEU . 6699 1 54 . ASP . 6699 1 55 . LYS . 6699 1 56 . ASN . 6699 1 57 . GLY . 6699 1 58 . ASP . 6699 1 59 . GLY . 6699 1 60 . GLU . 6699 1 61 . VAL . 6699 1 62 . SER . 6699 1 63 . PHE . 6699 1 64 . GLU . 6699 1 65 . GLU . 6699 1 66 . PHE . 6699 1 67 . GLN . 6699 1 68 . VAL . 6699 1 69 . LEU . 6699 1 70 . VAL . 6699 1 71 . LYS . 6699 1 72 . LYS . 6699 1 73 . ILE . 6699 1 74 . SER . 6699 1 75 . GLN . 6699 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 . LYS 1 1 6699 1 . SER 2 2 6699 1 . PRO 3 3 6699 1 . GLU 4 4 6699 1 . GLU 5 5 6699 1 . LEU 6 6 6699 1 . LYS 7 7 6699 1 . GLY 8 8 6699 1 . ILE 9 9 6699 1 . PHE 10 10 6699 1 . GLU 11 11 6699 1 . LYS 12 12 6699 1 . TYR 13 13 6699 1 . ALA 14 14 6699 1 . ALA 15 15 6699 1 . LYS 16 16 6699 1 . GLU 17 17 6699 1 . GLY 18 18 6699 1 . ASP 19 19 6699 1 . PRO 20 20 6699 1 . ASN 21 21 6699 1 . GLN 22 22 6699 1 . LEU 23 23 6699 1 . SER 24 24 6699 1 . LYS 25 25 6699 1 . GLU 26 26 6699 1 . GLU 27 27 6699 1 . LEU 28 28 6699 1 . LYS 29 29 6699 1 . LEU 30 30 6699 1 . LEU 31 31 6699 1 . LEU 32 32 6699 1 . GLN 33 33 6699 1 . THR 34 34 6699 1 . GLU 35 35 6699 1 . PHE 36 36 6699 1 . PRO 37 37 6699 1 . SER 38 38 6699 1 . LEU 39 39 6699 1 . LEU 40 40 6699 1 . LYS 41 41 6699 1 . GLY 42 42 6699 1 . MET 43 43 6699 1 . SER 44 44 6699 1 . THR 45 45 6699 1 . LEU 46 46 6699 1 . ASP 47 47 6699 1 . GLU 48 48 6699 1 . LEU 49 49 6699 1 . PHE 50 50 6699 1 . GLU 51 51 6699 1 . GLU 52 52 6699 1 . LEU 53 53 6699 1 . ASP 54 54 6699 1 . LYS 55 55 6699 1 . ASN 56 56 6699 1 . GLY 57 57 6699 1 . ASP 58 58 6699 1 . GLY 59 59 6699 1 . GLU 60 60 6699 1 . VAL 61 61 6699 1 . SER 62 62 6699 1 . PHE 63 63 6699 1 . GLU 64 64 6699 1 . GLU 65 65 6699 1 . PHE 66 66 6699 1 . GLN 67 67 6699 1 . VAL 68 68 6699 1 . LEU 69 69 6699 1 . VAL 70 70 6699 1 . LYS 71 71 6699 1 . LYS 72 72 6699 1 . ILE 73 73 6699 1 . SER 74 74 6699 1 . GLN 75 75 6699 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 6699 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 6699 2 stop_ save_ save_LA _Entity.Sf_category entity _Entity.Sf_framecode LA _Entity.Entry_ID 6699 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name LA _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 LA _Entity.Nonpolymer_comp_label $chem_comp_LA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 . LA . 6699 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 6699 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Calbindin_D9k . 9913 organism . 'Bos taurus' Cow . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 6699 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 6699 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Calbindin_D9k . 'recombinant technology' . 'Eschericia Coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 6699 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 6699 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 9 12:15:52 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 6699 CA [Ca++] SMILES CACTVS 3.341 6699 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 6699 CA [Ca+2] SMILES ACDLabs 10.04 6699 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 6699 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6699 CA InChI=1S/Ca/q+2 InChI InChI 1.03 6699 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 6699 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6699 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6699 CA stop_ save_ save_chem_comp_LA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LA _Chem_comp.Entry_ID 6699 _Chem_comp.ID LA _Chem_comp.Provenance . _Chem_comp.Name 'LANTHANUM (III) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code LA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula La _Chem_comp.Formula_weight 138.905 _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 Aug 9 12:51:18 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CZMAIROVPAYCMU-UHFFFAOYSA-N InChIKey InChI 1.03 6699 LA InChI=1S/La/q+3 InChI InChI 1.03 6699 LA [La+3] SMILES ACDLabs 10.04 6699 LA [La+3] SMILES CACTVS 3.341 6699 LA [La+3] SMILES 'OpenEye OEToolkits' 1.5.0 6699 LA [La+3] SMILES_CANONICAL CACTVS 3.341 6699 LA [La+3] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6699 LA 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 lanthanum 'SYSTEMATIC NAME' ACDLabs 10.04 6699 LA 'lanthanum(+3) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6699 LA 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 LA . LA . . LA . . N 3 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6699 LA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6699 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Calbindin D9k' '[U-95% 13C; U-98% 15N]' . . 1 $Calbindin_D9k . . 1 . . mM . . . . 6699 1 2 'CALCIUM (II) ION' . . . 2 $CA . . 1 . . mM . . . . 6699 1 3 'LANTHANUM (III) ION' . . . 3 $LA . . 1 . . mM . . . . 6699 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6699 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.01 pH 6699 1 temperature 300 0.1 K 6699 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_900MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 900MHz_spectrometer _NMR_spectrometer.Entry_ID 6699 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_700MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 700MHz_spectrometer _NMR_spectrometer.Entry_ID 6699 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 6699 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_400MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 400MHz_spectrometer _NMR_spectrometer.Entry_ID 6699 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6699 _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 1H,15N-HSQC no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6699 1 2 1H,13C-HSQC no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6699 1 3 HNCO no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6699 1 4 HNCA no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6699 1 5 CBCACONH no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6699 1 6 '1D 13C' no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6699 1 7 '13C-13C COSY' no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6699 1 8 CACO no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6699 1 9 CBCACO no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6699 1 10 CON no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6699 1 11 '1D 15N' no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6699 1 stop_ save_ save_1H15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N_HSQC _NMR_spec_expt.Entry_ID 6699 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 1H15N_HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6699 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 internal direct . . . . . . . . . . 6699 1 H 1 H2O protons . . . . ppm 0.00 external direct . . . . . . . . . . 6699 1 N 15 'liquid NH3' nitrogen . . . . ppm 0.00 external direct . . . . . . . . . . 6699 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6699 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H,15N-HSQC 1 $sample_1 isotropic 6699 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 4.531 0.05 . 1 . . . . 1 LYS HA . 6699 1 2 . 1 1 1 1 LYS C C 13 172.827 0.2 . 1 . . . . 1 LYS C . 6699 1 3 . 1 1 1 1 LYS CA C 13 52.854 0.2 . 1 . . . . 1 LYS CA . 6699 1 4 . 1 1 1 1 LYS CB C 13 31.409 0.2 . 1 . . . . 1 LYS CB . 6699 1 5 . 1 1 2 2 SER H H 1 9.015 0.05 . 1 . . . . 2 SER H . 6699 1 6 . 1 1 2 2 SER HA H 1 4.737 0.05 . 1 . . . . 2 SER HA . 6699 1 7 . 1 1 2 2 SER C C 13 170.528 0.2 . 1 . . . . 2 SER C . 6699 1 8 . 1 1 2 2 SER CA C 13 53.711 0.2 . 1 . . . . 2 SER CA . 6699 1 9 . 1 1 2 2 SER CB C 13 60.833 0.2 . 1 . . . . 2 SER CB . 6699 1 10 . 1 1 2 2 SER N N 15 119.420 0.2 . 1 . . . . 2 SER N . 6699 1 11 . 1 1 3 3 PRO HA H 1 4.242 0.05 . 1 . . . . 3 PRO HA . 6699 1 12 . 1 1 3 3 PRO C C 13 176.835 0.2 . 1 . . . . 3 PRO C . 6699 1 13 . 1 1 3 3 PRO CA C 13 63.224 0.2 . 1 . . . . 3 PRO CA . 6699 1 14 . 1 1 3 3 PRO CB C 13 28.948 0.2 . 1 . . . . 3 PRO CB . 6699 1 15 . 1 1 4 4 GLU H H 1 8.716 0.05 . 1 . . . . 4 GLU H . 6699 1 16 . 1 1 4 4 GLU HA H 1 3.996 0.05 . 1 . . . . 4 GLU HA . 6699 1 17 . 1 1 4 4 GLU C C 13 177.030 0.2 . 1 . . . . 4 GLU C . 6699 1 18 . 1 1 4 4 GLU CA C 13 57.202 0.2 . 1 . . . . 4 GLU CA . 6699 1 19 . 1 1 4 4 GLU CB C 13 25.949 0.2 . 1 . . . . 4 GLU CB . 6699 1 20 . 1 1 4 4 GLU CG C 13 33.881 0.2 . 1 . . . . 4 GLU CG . 6699 1 21 . 1 1 4 4 GLU CD C 13 181.413 0.2 . 1 . . . . 4 GLU CD . 6699 1 22 . 1 1 4 4 GLU N N 15 117.849 0.2 . 1 . . . . 4 GLU N . 6699 1 23 . 1 1 5 5 GLU H H 1 8.030 0.05 . 1 . . . . 5 GLU H . 6699 1 24 . 1 1 5 5 GLU HA H 1 4.084 0.05 . 1 . . . . 5 GLU HA . 6699 1 25 . 1 1 5 5 GLU C C 13 177.305 0.2 . 1 . . . . 5 GLU C . 6699 1 26 . 1 1 5 5 GLU CA C 13 55.993 0.2 . 1 . . . . 5 GLU CA . 6699 1 27 . 1 1 5 5 GLU CB C 13 27.420 0.2 . 1 . . . . 5 GLU CB . 6699 1 28 . 1 1 5 5 GLU CG C 13 34.560 0.2 . 1 . . . . 5 GLU CG . 6699 1 29 . 1 1 5 5 GLU CD C 13 180.693 0.2 . 1 . . . . 5 GLU CD . 6699 1 30 . 1 1 5 5 GLU N N 15 121.922 0.2 . 1 . . . . 5 GLU N . 6699 1 31 . 1 1 6 6 LEU H H 1 8.490 0.05 . 1 . . . . 6 LEU H . 6699 1 32 . 1 1 6 6 LEU HA H 1 4.192 0.05 . 1 . . . . 6 LEU HA . 6699 1 33 . 1 1 6 6 LEU C C 13 175.721 0.2 . 1 . . . . 6 LEU C . 6699 1 34 . 1 1 6 6 LEU CA C 13 55.166 0.2 . 1 . . . . 6 LEU CA . 6699 1 35 . 1 1 6 6 LEU CB C 13 39.106 0.2 . 1 . . . . 6 LEU CB . 6699 1 36 . 1 1 6 6 LEU N N 15 120.239 0.2 . 1 . . . . 6 LEU N . 6699 1 37 . 1 1 7 7 LYS H H 1 8.205 0.05 . 1 . . . . 7 LYS H . 6699 1 38 . 1 1 7 7 LYS HA H 1 3.873 0.05 . 1 . . . . 7 LYS HA . 6699 1 39 . 1 1 7 7 LYS C C 13 175.227 0.2 . 1 . . . . 7 LYS C . 6699 1 40 . 1 1 7 7 LYS CA C 13 57.098 0.2 . 1 . . . . 7 LYS CA . 6699 1 41 . 1 1 7 7 LYS CB C 13 29.307 0.2 . 1 . . . . 7 LYS CB . 6699 1 42 . 1 1 7 7 LYS N N 15 121.090 0.2 . 1 . . . . 7 LYS N . 6699 1 43 . 1 1 8 8 GLY H H 1 7.839 0.05 . 1 . . . . 8 GLY H . 6699 1 44 . 1 1 8 8 GLY HA2 H 1 3.840 0.05 . 1 . . . . 8 GLY HA2 . 6699 1 45 . 1 1 8 8 GLY HA3 H 1 3.840 0.05 . 1 . . . . 8 GLY HA3 . 6699 1 46 . 1 1 8 8 GLY C C 13 174.412 0.2 . 1 . . . . 8 GLY C . 6699 1 47 . 1 1 8 8 GLY CA C 13 44.279 0.2 . 1 . . . . 8 GLY CA . 6699 1 48 . 1 1 8 8 GLY N N 15 105.330 0.2 . 1 . . . . 8 GLY N . 6699 1 49 . 1 1 9 9 ILE H H 1 7.985 0.05 . 1 . . . . 9 ILE H . 6699 1 50 . 1 1 9 9 ILE HA H 1 3.812 0.05 . 1 . . . . 9 ILE HA . 6699 1 51 . 1 1 9 9 ILE C C 13 174.021 0.2 . 1 . . . . 9 ILE C . 6699 1 52 . 1 1 9 9 ILE CA C 13 62.751 0.2 . 1 . . . . 9 ILE CA . 6699 1 53 . 1 1 9 9 ILE CB C 13 35.842 0.2 . 1 . . . . 9 ILE CB . 6699 1 54 . 1 1 9 9 ILE N N 15 122.679 0.2 . 1 . . . . 9 ILE N . 6699 1 55 . 1 1 10 10 PHE H H 1 8.372 0.05 . 1 . . . . 10 PHE H . 6699 1 56 . 1 1 10 10 PHE HA H 1 3.416 0.05 . 1 . . . . 10 PHE HA . 6699 1 57 . 1 1 10 10 PHE C C 13 173.669 0.2 . 1 . . . . 10 PHE C . 6699 1 58 . 1 1 10 10 PHE CA C 13 60.084 0.2 . 1 . . . . 10 PHE CA . 6699 1 59 . 1 1 10 10 PHE CB C 13 36.476 0.2 . 1 . . . . 10 PHE CB . 6699 1 60 . 1 1 10 10 PHE N N 15 120.084 0.2 . 1 . . . . 10 PHE N . 6699 1 61 . 1 1 11 11 GLU H H 1 8.471 0.05 . 1 . . . . 11 GLU H . 6699 1 62 . 1 1 11 11 GLU HA H 1 3.669 0.05 . 1 . . . . 11 GLU HA . 6699 1 63 . 1 1 11 11 GLU C C 13 176.402 0.2 . 1 . . . . 11 GLU C . 6699 1 64 . 1 1 11 11 GLU CA C 13 56.300 0.2 . 1 . . . . 11 GLU CA . 6699 1 65 . 1 1 11 11 GLU CB C 13 26.620 0.2 . 1 . . . . 11 GLU CB . 6699 1 66 . 1 1 11 11 GLU CG C 13 34.133 0.2 . 1 . . . . 11 GLU CG . 6699 1 67 . 1 1 11 11 GLU CD C 13 180.280 0.2 . 1 . . . . 11 GLU CD . 6699 1 68 . 1 1 11 11 GLU N N 15 115.077 0.2 . 1 . . . . 11 GLU N . 6699 1 69 . 1 1 12 12 LYS H H 1 7.648 0.05 . 1 . . . . 12 LYS H . 6699 1 70 . 1 1 12 12 LYS HA H 1 3.881 0.05 . 1 . . . . 12 LYS HA . 6699 1 71 . 1 1 12 12 LYS C C 13 175.310 0.2 . 1 . . . . 12 LYS C . 6699 1 72 . 1 1 12 12 LYS CA C 13 56.204 0.2 . 1 . . . . 12 LYS CA . 6699 1 73 . 1 1 12 12 LYS CB C 13 29.334 0.2 . 1 . . . . 12 LYS CB . 6699 1 74 . 1 1 12 12 LYS N N 15 118.817 0.2 . 1 . . . . 12 LYS N . 6699 1 75 . 1 1 13 13 TYR H H 1 7.165 0.05 . 1 . . . . 13 TYR H . 6699 1 76 . 1 1 13 13 TYR HA H 1 3.945 0.05 . 1 . . . . 13 TYR HA . 6699 1 77 . 1 1 13 13 TYR C C 13 173.768 0.2 . 1 . . . . 13 TYR C . 6699 1 78 . 1 1 13 13 TYR CA C 13 58.481 0.2 . 1 . . . . 13 TYR CA . 6699 1 79 . 1 1 13 13 TYR CB C 13 36.913 0.2 . 1 . . . . 13 TYR CB . 6699 1 80 . 1 1 13 13 TYR N N 15 114.664 0.2 . 1 . . . . 13 TYR N . 6699 1 81 . 1 1 14 14 ALA H H 1 8.365 0.05 . 1 . . . . 14 ALA H . 6699 1 82 . 1 1 14 14 ALA HA H 1 3.789 0.05 . 1 . . . . 14 ALA HA . 6699 1 83 . 1 1 14 14 ALA C C 13 176.403 0.2 . 1 . . . . 14 ALA C . 6699 1 84 . 1 1 14 14 ALA CA C 13 51.182 0.2 . 1 . . . . 14 ALA CA . 6699 1 85 . 1 1 14 14 ALA CB C 13 14.840 0.2 . 1 . . . . 14 ALA CB . 6699 1 86 . 1 1 14 14 ALA N N 15 119.319 0.2 . 1 . . . . 14 ALA N . 6699 1 87 . 1 1 15 15 ALA H H 1 6.833 0.05 . 1 . . . . 15 ALA H . 6699 1 88 . 1 1 15 15 ALA HA H 1 4.169 0.05 . 1 . . . . 15 ALA HA . 6699 1 89 . 1 1 15 15 ALA C C 13 174.887 0.2 . 1 . . . . 15 ALA C . 6699 1 90 . 1 1 15 15 ALA CA C 13 49.623 0.2 . 1 . . . . 15 ALA CA . 6699 1 91 . 1 1 15 15 ALA CB C 13 16.102 0.2 . 1 . . . . 15 ALA CB . 6699 1 92 . 1 1 15 15 ALA N N 15 117.091 0.2 . 1 . . . . 15 ALA N . 6699 1 93 . 1 1 16 16 LYS H H 1 7.115 0.05 . 1 . . . . 16 LYS H . 6699 1 94 . 1 1 16 16 LYS HA H 1 3.785 0.05 . 1 . . . . 16 LYS HA . 6699 1 95 . 1 1 16 16 LYS C C 13 174.420 0.2 . 1 . . . . 16 LYS C . 6699 1 96 . 1 1 16 16 LYS CA C 13 57.120 0.2 . 1 . . . . 16 LYS CA . 6699 1 97 . 1 1 16 16 LYS N N 15 119.964 0.2 . 1 . . . . 16 LYS N . 6699 1 98 . 1 1 17 17 GLU H H 1 9.596 0.05 . 1 . . . . 17 GLU H . 6699 1 99 . 1 1 17 17 GLU HA H 1 4.627 0.05 . 1 . . . . 17 GLU HA . 6699 1 100 . 1 1 17 17 GLU C C 13 173.433 0.2 . 1 . . . . 17 GLU C . 6699 1 101 . 1 1 17 17 GLU CA C 13 51.243 0.2 . 1 . . . . 17 GLU CA . 6699 1 102 . 1 1 17 17 GLU CB C 13 30.178 0.2 . 1 . . . . 17 GLU CB . 6699 1 103 . 1 1 17 17 GLU CG C 13 32.071 0.2 . 1 . . . . 17 GLU CG . 6699 1 104 . 1 1 17 17 GLU CD C 13 181.291 0.2 . 1 . . . . 17 GLU CD . 6699 1 105 . 1 1 17 17 GLU N N 15 116.038 0.2 . 1 . . . . 17 GLU N . 6699 1 106 . 1 1 18 18 GLY H H 1 8.913 0.05 . 1 . . . . 18 GLY H . 6699 1 107 . 1 1 18 18 GLY HA2 H 1 3.802 0.05 . 1 . . . . 18 GLY HA2 . 6699 1 108 . 1 1 18 18 GLY HA3 H 1 3.607 0.05 . 1 . . . . 18 GLY HA3 . 6699 1 109 . 1 1 18 18 GLY C C 13 170.988 0.2 . 1 . . . . 18 GLY C . 6699 1 110 . 1 1 18 18 GLY CA C 13 43.101 0.2 . 1 . . . . 18 GLY CA . 6699 1 111 . 1 1 18 18 GLY N N 15 113.038 0.2 . 1 . . . . 18 GLY N . 6699 1 112 . 1 1 19 19 ASP H H 1 8.526 0.05 . 1 . . . . 19 ASP H . 6699 1 113 . 1 1 19 19 ASP HA H 1 4.635 0.05 . 1 . . . . 19 ASP HA . 6699 1 114 . 1 1 19 19 ASP C C 13 174.748 0.2 . 1 . . . . 19 ASP C . 6699 1 115 . 1 1 19 19 ASP CA C 13 49.312 0.2 . 1 . . . . 19 ASP CA . 6699 1 116 . 1 1 19 19 ASP CB C 13 38.681 0.2 . 1 . . . . 19 ASP CB . 6699 1 117 . 1 1 19 19 ASP CG C 13 176.877 0.2 . 1 . . . . 19 ASP CG . 6699 1 118 . 1 1 19 19 ASP N N 15 127.397 0.2 . 1 . . . . 19 ASP N . 6699 1 119 . 1 1 20 20 PRO HA H 1 4.841 0.05 . 1 . . . . 20 PRO HA . 6699 1 120 . 1 1 20 20 PRO C C 13 171.934 0.2 . 1 . . . . 20 PRO C . 6699 1 121 . 1 1 20 20 PRO CA C 13 61.133 0.2 . 1 . . . . 20 PRO CA . 6699 1 122 . 1 1 20 20 PRO CB C 13 28.345 0.2 . 1 . . . . 20 PRO CB . 6699 1 123 . 1 1 21 21 ASN H H 1 9.065 0.05 . 1 . . . . 21 ASN H . 6699 1 124 . 1 1 21 21 ASN HA H 1 4.968 0.05 . 1 . . . . 21 ASN HA . 6699 1 125 . 1 1 21 21 ASN HD21 H 1 6.917 0.05 . 1 . . . . 21 ASN HD21 . 6699 1 126 . 1 1 21 21 ASN HD22 H 1 7.932 0.05 . 1 . . . . 21 ASN HD22 . 6699 1 127 . 1 1 21 21 ASN C C 13 170.811 0.2 . 1 . . . . 21 ASN C . 6699 1 128 . 1 1 21 21 ASN CA C 13 49.385 0.2 . 1 . . . . 21 ASN CA . 6699 1 129 . 1 1 21 21 ASN CB C 13 37.426 0.2 . 1 . . . . 21 ASN CB . 6699 1 130 . 1 1 21 21 ASN CG C 13 175.206 0.2 . 1 . . . . 21 ASN CG . 6699 1 131 . 1 1 21 21 ASN N N 15 116.235 0.2 . 1 . . . . 21 ASN N . 6699 1 132 . 1 1 21 21 ASN ND2 N 15 114.855 0.2 . 1 . . . . 21 ASN ND2 . 6699 1 133 . 1 1 22 22 GLN H H 1 7.079 0.05 . 1 . . . . 22 GLN H . 6699 1 134 . 1 1 22 22 GLN HA H 1 4.859 0.05 . 1 . . . . 22 GLN HA . 6699 1 135 . 1 1 22 22 GLN HE21 H 1 6.189 0.05 . 1 . . . . 22 GLN HE21 . 6699 1 136 . 1 1 22 22 GLN HE22 H 1 7.341 0.05 . 1 . . . . 22 GLN HE22 . 6699 1 137 . 1 1 22 22 GLN C C 13 172.177 0.2 . 1 . . . . 22 GLN C . 6699 1 138 . 1 1 22 22 GLN CA C 13 51.209 0.2 . 1 . . . . 22 GLN CA . 6699 1 139 . 1 1 22 22 GLN CB C 13 31.069 0.2 . 1 . . . . 22 GLN CB . 6699 1 140 . 1 1 22 22 GLN CG C 13 29.405 0.2 . 1 . . . . 22 GLN CG . 6699 1 141 . 1 1 22 22 GLN CD C 13 175.799 0.2 . 1 . . . . 22 GLN CD . 6699 1 142 . 1 1 22 22 GLN N N 15 114.724 0.2 . 1 . . . . 22 GLN N . 6699 1 143 . 1 1 22 22 GLN NE2 N 15 108.359 0.2 . 1 . . . . 22 GLN NE2 . 6699 1 144 . 1 1 23 23 LEU H H 1 9.605 0.05 . 1 . . . . 23 LEU H . 6699 1 145 . 1 1 23 23 LEU HA H 1 5.351 0.05 . 1 . . . . 23 LEU HA . 6699 1 146 . 1 1 23 23 LEU C C 13 174.246 0.2 . 1 . . . . 23 LEU C . 6699 1 147 . 1 1 23 23 LEU CA C 13 50.597 0.2 . 1 . . . . 23 LEU CA . 6699 1 148 . 1 1 23 23 LEU CB C 13 41.413 0.2 . 1 . . . . 23 LEU CB . 6699 1 149 . 1 1 23 23 LEU N N 15 126.633 0.2 . 1 . . . . 23 LEU N . 6699 1 150 . 1 1 24 24 SER H H 1 10.070 0.05 . 1 . . . . 24 SER H . 6699 1 151 . 1 1 24 24 SER HA H 1 4.859 0.05 . 1 . . . . 24 SER HA . 6699 1 152 . 1 1 24 24 SER C C 13 172.390 0.2 . 1 . . . . 24 SER C . 6699 1 153 . 1 1 24 24 SER CA C 13 53.498 0.2 . 1 . . . . 24 SER CA . 6699 1 154 . 1 1 24 24 SER CB C 13 63.011 0.2 . 1 . . . . 24 SER CB . 6699 1 155 . 1 1 24 24 SER N N 15 122.054 0.2 . 1 . . . . 24 SER N . 6699 1 156 . 1 1 25 25 LYS H H 1 8.701 0.05 . 1 . . . . 25 LYS H . 6699 1 157 . 1 1 25 25 LYS HA H 1 3.377 0.05 . 1 . . . . 25 LYS HA . 6699 1 158 . 1 1 25 25 LYS C C 13 175.371 0.2 . 1 . . . . 25 LYS C . 6699 1 159 . 1 1 25 25 LYS CA C 13 58.535 0.2 . 1 . . . . 25 LYS CA . 6699 1 160 . 1 1 25 25 LYS CB C 13 28.146 0.2 . 1 . . . . 25 LYS CB . 6699 1 161 . 1 1 25 25 LYS N N 15 122.333 0.2 . 1 . . . . 25 LYS N . 6699 1 162 . 1 1 26 26 GLU H H 1 8.042 0.05 . 1 . . . . 26 GLU H . 6699 1 163 . 1 1 26 26 GLU HA H 1 3.880 0.05 . 1 . . . . 26 GLU HA . 6699 1 164 . 1 1 26 26 GLU C C 13 176.977 0.2 . 1 . . . . 26 GLU C . 6699 1 165 . 1 1 26 26 GLU CA C 13 56.322 0.2 . 1 . . . . 26 GLU CA . 6699 1 166 . 1 1 26 26 GLU CB C 13 26.381 0.2 . 1 . . . . 26 GLU CB . 6699 1 167 . 1 1 26 26 GLU CG C 13 33.312 0.2 . 1 . . . . 26 GLU CG . 6699 1 168 . 1 1 26 26 GLU CD C 13 182.295 0.2 . 1 . . . . 26 GLU CD . 6699 1 169 . 1 1 26 26 GLU N N 15 117.466 0.2 . 1 . . . . 26 GLU N . 6699 1 170 . 1 1 27 27 GLU H H 1 7.628 0.05 . 1 . . . . 27 GLU H . 6699 1 171 . 1 1 27 27 GLU HA H 1 3.911 0.05 . 1 . . . . 27 GLU HA . 6699 1 172 . 1 1 27 27 GLU C C 13 176.182 0.2 . 1 . . . . 27 GLU C . 6699 1 173 . 1 1 27 27 GLU CA C 13 56.538 0.2 . 1 . . . . 27 GLU CA . 6699 1 174 . 1 1 27 27 GLU CB C 13 27.647 0.2 . 1 . . . . 27 GLU CB . 6699 1 175 . 1 1 27 27 GLU CG C 13 34.144 0.2 . 1 . . . . 27 GLU CG . 6699 1 176 . 1 1 27 27 GLU CD C 13 182.563 0.2 . 1 . . . . 27 GLU CD . 6699 1 177 . 1 1 27 27 GLU N N 15 119.783 0.2 . 1 . . . . 27 GLU N . 6699 1 178 . 1 1 28 28 LEU H H 1 8.650 0.05 . 1 . . . . 28 LEU H . 6699 1 179 . 1 1 28 28 LEU HA H 1 3.990 0.05 . 1 . . . . 28 LEU HA . 6699 1 180 . 1 1 28 28 LEU C C 13 174.879 0.2 . 1 . . . . 28 LEU C . 6699 1 181 . 1 1 28 28 LEU CA C 13 54.868 0.2 . 1 . . . . 28 LEU CA . 6699 1 182 . 1 1 28 28 LEU N N 15 119.211 0.2 . 1 . . . . 28 LEU N . 6699 1 183 . 1 1 29 29 LYS H H 1 8.338 0.05 . 1 . . . . 29 LYS H . 6699 1 184 . 1 1 29 29 LYS HA H 1 3.569 0.05 . 1 . . . . 29 LYS HA . 6699 1 185 . 1 1 29 29 LYS C C 13 174.893 0.2 . 1 . . . . 29 LYS C . 6699 1 186 . 1 1 29 29 LYS CA C 13 57.831 0.2 . 1 . . . . 29 LYS CA . 6699 1 187 . 1 1 29 29 LYS CB C 13 29.026 0.2 . 1 . . . . 29 LYS CB . 6699 1 188 . 1 1 29 29 LYS N N 15 119.876 0.2 . 1 . . . . 29 LYS N . 6699 1 189 . 1 1 30 30 LEU H H 1 7.467 0.05 . 1 . . . . 30 LEU H . 6699 1 190 . 1 1 30 30 LEU HA H 1 4.068 0.05 . 1 . . . . 30 LEU HA . 6699 1 191 . 1 1 30 30 LEU C C 13 176.222 0.2 . 1 . . . . 30 LEU C . 6699 1 192 . 1 1 30 30 LEU CA C 13 54.896 0.2 . 1 . . . . 30 LEU CA . 6699 1 193 . 1 1 30 30 LEU CB C 13 39.100 0.2 . 1 . . . . 30 LEU CB . 6699 1 194 . 1 1 30 30 LEU N N 15 118.077 0.2 . 1 . . . . 30 LEU N . 6699 1 195 . 1 1 31 31 LEU H H 1 8.017 0.05 . 1 . . . . 31 LEU H . 6699 1 196 . 1 1 31 31 LEU HA H 1 2.140 0.05 . 1 . . . . 31 LEU HA . 6699 1 197 . 1 1 31 31 LEU C C 13 176.638 0.2 . 1 . . . . 31 LEU C . 6699 1 198 . 1 1 31 31 LEU CA C 13 56.192 0.2 . 1 . . . . 31 LEU CA . 6699 1 199 . 1 1 31 31 LEU CB C 13 39.765 0.2 . 1 . . . . 31 LEU CB . 6699 1 200 . 1 1 31 31 LEU N N 15 123.987 0.2 . 1 . . . . 31 LEU N . 6699 1 201 . 1 1 32 32 LEU H H 1 8.749 0.05 . 1 . . . . 32 LEU H . 6699 1 202 . 1 1 32 32 LEU HA H 1 3.785 0.05 . 1 . . . . 32 LEU HA . 6699 1 203 . 1 1 32 32 LEU C C 13 175.838 0.2 . 1 . . . . 32 LEU C . 6699 1 204 . 1 1 32 32 LEU CA C 13 55.917 0.2 . 1 . . . . 32 LEU CA . 6699 1 205 . 1 1 32 32 LEU CB C 13 38.791 0.2 . 1 . . . . 32 LEU CB . 6699 1 206 . 1 1 32 32 LEU N N 15 119.892 0.2 . 1 . . . . 32 LEU N . 6699 1 207 . 1 1 33 33 GLN H H 1 8.459 0.05 . 1 . . . . 33 GLN H . 6699 1 208 . 1 1 33 33 GLN HA H 1 3.754 0.05 . 1 . . . . 33 GLN HA . 6699 1 209 . 1 1 33 33 GLN HE21 H 1 6.712 0.05 . 1 . . . . 33 GLN HE21 . 6699 1 210 . 1 1 33 33 GLN HE22 H 1 7.287 0.05 . 1 . . . . 33 GLN HE22 . 6699 1 211 . 1 1 33 33 GLN C C 13 174.683 0.2 . 1 . . . . 33 GLN C . 6699 1 212 . 1 1 33 33 GLN CA C 13 56.001 0.2 . 1 . . . . 33 GLN CA . 6699 1 213 . 1 1 33 33 GLN CB C 13 26.165 0.2 . 1 . . . . 33 GLN CB . 6699 1 214 . 1 1 33 33 GLN CG C 13 31.658 0.2 . 1 . . . . 33 GLN CG . 6699 1 215 . 1 1 33 33 GLN CD C 13 177.308 0.2 . 1 . . . . 33 GLN CD . 6699 1 216 . 1 1 33 33 GLN N N 15 114.281 0.2 . 1 . . . . 33 GLN N . 6699 1 217 . 1 1 33 33 GLN NE2 N 15 110.478 0.2 . 1 . . . . 33 GLN NE2 . 6699 1 218 . 1 1 34 34 THR H H 1 7.486 0.05 . 1 . . . . 34 THR H . 6699 1 219 . 1 1 34 34 THR HA H 1 3.983 0.05 . 1 . . . . 34 THR HA . 6699 1 220 . 1 1 34 34 THR C C 13 172.783 0.2 . 1 . . . . 34 THR C . 6699 1 221 . 1 1 34 34 THR CA C 13 62.774 0.2 . 1 . . . . 34 THR CA . 6699 1 222 . 1 1 34 34 THR CB C 13 67.019 0.2 . 1 . . . . 34 THR CB . 6699 1 223 . 1 1 34 34 THR N N 15 110.638 0.2 . 1 . . . . 34 THR N . 6699 1 224 . 1 1 35 35 GLU H H 1 8.341 0.05 . 1 . . . . 35 GLU H . 6699 1 225 . 1 1 35 35 GLU HA H 1 4.108 0.05 . 1 . . . . 35 GLU HA . 6699 1 226 . 1 1 35 35 GLU C C 13 174.108 0.2 . 1 . . . . 35 GLU C . 6699 1 227 . 1 1 35 35 GLU CA C 13 53.712 0.2 . 1 . . . . 35 GLU CA . 6699 1 228 . 1 1 35 35 GLU CB C 13 27.465 0.2 . 1 . . . . 35 GLU CB . 6699 1 229 . 1 1 35 35 GLU CG C 13 31.430 0.2 . 1 . . . . 35 GLU CG . 6699 1 230 . 1 1 35 35 GLU CD C 13 178.564 0.2 . 1 . . . . 35 GLU CD . 6699 1 231 . 1 1 35 35 GLU N N 15 115.946 0.2 . 1 . . . . 35 GLU N . 6699 1 232 . 1 1 36 36 PHE H H 1 7.755 0.05 . 1 . . . . 36 PHE H . 6699 1 233 . 1 1 36 36 PHE HA H 1 5.135 0.05 . 1 . . . . 36 PHE HA . 6699 1 234 . 1 1 36 36 PHE C C 13 170.714 0.2 . 1 . . . . 36 PHE C . 6699 1 235 . 1 1 36 36 PHE CA C 13 52.076 0.2 . 1 . . . . 36 PHE CA . 6699 1 236 . 1 1 36 36 PHE CB C 13 38.281 0.2 . 1 . . . . 36 PHE CB . 6699 1 237 . 1 1 36 36 PHE N N 15 114.597 0.2 . 1 . . . . 36 PHE N . 6699 1 238 . 1 1 37 37 PRO HA H 1 4.101 0.05 . 1 . . . . 37 PRO HA . 6699 1 239 . 1 1 37 37 PRO C C 13 176.888 0.2 . 1 . . . . 37 PRO C . 6699 1 240 . 1 1 37 37 PRO CA C 13 62.684 0.2 . 1 . . . . 37 PRO CA . 6699 1 241 . 1 1 37 37 PRO CB C 13 28.247 0.2 . 1 . . . . 37 PRO CB . 6699 1 242 . 1 1 38 38 SER H H 1 8.345 0.05 . 1 . . . . 38 SER H . 6699 1 243 . 1 1 38 38 SER HA H 1 4.175 0.05 . 1 . . . . 38 SER HA . 6699 1 244 . 1 1 38 38 SER C C 13 173.599 0.2 . 1 . . . . 38 SER C . 6699 1 245 . 1 1 38 38 SER CA C 13 57.656 0.2 . 1 . . . . 38 SER CA . 6699 1 246 . 1 1 38 38 SER CB C 13 59.876 0.2 . 1 . . . . 38 SER CB . 6699 1 247 . 1 1 38 38 SER N N 15 113.620 0.2 . 1 . . . . 38 SER N . 6699 1 248 . 1 1 39 39 LEU H H 1 7.869 0.05 . 1 . . . . 39 LEU H . 6699 1 249 . 1 1 39 39 LEU HA H 1 4.099 0.05 . 1 . . . . 39 LEU HA . 6699 1 250 . 1 1 39 39 LEU C C 13 175.466 0.2 . 1 . . . . 39 LEU C . 6699 1 251 . 1 1 39 39 LEU CA C 13 54.167 0.2 . 1 . . . . 39 LEU CA . 6699 1 252 . 1 1 39 39 LEU CB C 13 39.208 0.2 . 1 . . . . 39 LEU CB . 6699 1 253 . 1 1 39 39 LEU N N 15 122.378 0.2 . 1 . . . . 39 LEU N . 6699 1 254 . 1 1 40 40 LEU H H 1 7.631 0.05 . 1 . . . . 40 LEU H . 6699 1 255 . 1 1 40 40 LEU HA H 1 4.289 0.05 . 1 . . . . 40 LEU HA . 6699 1 256 . 1 1 40 40 LEU C C 13 174.299 0.2 . 1 . . . . 40 LEU C . 6699 1 257 . 1 1 40 40 LEU CA C 13 51.903 0.2 . 1 . . . . 40 LEU CA . 6699 1 258 . 1 1 40 40 LEU CB C 13 38.574 0.2 . 1 . . . . 40 LEU CB . 6699 1 259 . 1 1 40 40 LEU N N 15 116.843 0.2 . 1 . . . . 40 LEU N . 6699 1 260 . 1 1 41 41 LYS H H 1 7.376 0.05 . 1 . . . . 41 LYS H . 6699 1 261 . 1 1 41 41 LYS HA H 1 4.276 0.05 . 1 . . . . 41 LYS HA . 6699 1 262 . 1 1 41 41 LYS C C 13 174.057 0.2 . 1 . . . . 41 LYS C . 6699 1 263 . 1 1 41 41 LYS CA C 13 53.655 0.2 . 1 . . . . 41 LYS CA . 6699 1 264 . 1 1 41 41 LYS CB C 13 29.542 0.2 . 1 . . . . 41 LYS CB . 6699 1 265 . 1 1 41 41 LYS N N 15 120.218 0.2 . 1 . . . . 41 LYS N . 6699 1 266 . 1 1 42 42 GLY H H 1 8.011 0.05 . 1 . . . . 42 GLY H . 6699 1 267 . 1 1 42 42 GLY HA2 H 1 4.003 0.05 . 1 . . . . 42 GLY HA2 . 6699 1 268 . 1 1 42 42 GLY HA3 H 1 3.899 0.05 . 1 . . . . 42 GLY HA3 . 6699 1 269 . 1 1 42 42 GLY C C 13 171.713 0.2 . 1 . . . . 42 GLY C . 6699 1 270 . 1 1 42 42 GLY CA C 13 42.208 0.2 . 1 . . . . 42 GLY CA . 6699 1 271 . 1 1 42 42 GLY N N 15 108.903 0.2 . 1 . . . . 42 GLY N . 6699 1 272 . 1 1 43 43 MET H H 1 8.288 0.05 . 1 . . . . 43 MET H . 6699 1 273 . 1 1 43 43 MET HA H 1 4.367 0.05 . 1 . . . . 43 MET HA . 6699 1 274 . 1 1 43 43 MET C C 13 174.224 0.2 . 1 . . . . 43 MET C . 6699 1 275 . 1 1 43 43 MET CA C 13 53.523 0.2 . 1 . . . . 43 MET CA . 6699 1 276 . 1 1 43 43 MET CB C 13 29.928 0.2 . 1 . . . . 43 MET CB . 6699 1 277 . 1 1 43 43 MET N N 15 120.092 0.2 . 1 . . . . 43 MET N . 6699 1 278 . 1 1 44 44 SER H H 1 8.212 0.05 . 1 . . . . 44 SER H . 6699 1 279 . 1 1 44 44 SER HA H 1 4.545 0.05 . 1 . . . . 44 SER HA . 6699 1 280 . 1 1 44 44 SER C C 13 171.969 0.2 . 1 . . . . 44 SER C . 6699 1 281 . 1 1 44 44 SER CA C 13 56.033 0.2 . 1 . . . . 44 SER CA . 6699 1 282 . 1 1 44 44 SER CB C 13 60.750 0.2 . 1 . . . . 44 SER CB . 6699 1 283 . 1 1 44 44 SER N N 15 115.497 0.2 . 1 . . . . 44 SER N . 6699 1 284 . 1 1 45 45 THR H H 1 7.940 0.05 . 1 . . . . 45 THR H . 6699 1 285 . 1 1 45 45 THR HA H 1 4.335 0.05 . 1 . . . . 45 THR HA . 6699 1 286 . 1 1 45 45 THR C C 13 172.439 0.2 . 1 . . . . 45 THR C . 6699 1 287 . 1 1 45 45 THR CA C 13 58.833 0.2 . 1 . . . . 45 THR CA . 6699 1 288 . 1 1 45 45 THR CB C 13 68.075 0.2 . 1 . . . . 45 THR CB . 6699 1 289 . 1 1 45 45 THR N N 15 113.423 0.2 . 1 . . . . 45 THR N . 6699 1 290 . 1 1 46 46 LEU H H 1 8.595 0.05 . 1 . . . . 46 LEU H . 6699 1 291 . 1 1 46 46 LEU HA H 1 3.934 0.05 . 1 . . . . 46 LEU HA . 6699 1 292 . 1 1 46 46 LEU C C 13 175.331 0.2 . 1 . . . . 46 LEU C . 6699 1 293 . 1 1 46 46 LEU CA C 13 55.009 0.2 . 1 . . . . 46 LEU CA . 6699 1 294 . 1 1 46 46 LEU CB C 13 38.396 0.2 . 1 . . . . 46 LEU CB . 6699 1 295 . 1 1 46 46 LEU N N 15 122.679 0.2 . 1 . . . . 46 LEU N . 6699 1 296 . 1 1 47 47 ASP H H 1 8.123 0.05 . 1 . . . . 47 ASP H . 6699 1 297 . 1 1 47 47 ASP HA H 1 4.097 0.05 . 1 . . . . 47 ASP HA . 6699 1 298 . 1 1 47 47 ASP C C 13 175.941 0.2 . 1 . . . . 47 ASP C . 6699 1 299 . 1 1 47 47 ASP CA C 13 55.288 0.2 . 1 . . . . 47 ASP CA . 6699 1 300 . 1 1 47 47 ASP CB C 13 37.466 0.2 . 1 . . . . 47 ASP CB . 6699 1 301 . 1 1 47 47 ASP CG C 13 177.076 0.2 . 1 . . . . 47 ASP CG . 6699 1 302 . 1 1 47 47 ASP N N 15 117.136 0.2 . 1 . . . . 47 ASP N . 6699 1 303 . 1 1 48 48 GLU H H 1 7.675 0.05 . 1 . . . . 48 GLU H . 6699 1 304 . 1 1 48 48 GLU HA H 1 4.040 0.05 . 1 . . . . 48 GLU HA . 6699 1 305 . 1 1 48 48 GLU C C 13 176.689 0.2 . 1 . . . . 48 GLU C . 6699 1 306 . 1 1 48 48 GLU CA C 13 56.057 0.2 . 1 . . . . 48 GLU CA . 6699 1 307 . 1 1 48 48 GLU CB C 13 26.301 0.2 . 1 . . . . 48 GLU CB . 6699 1 308 . 1 1 48 48 GLU CG C 13 33.901 0.2 . 1 . . . . 48 GLU CG . 6699 1 309 . 1 1 48 48 GLU CD C 13 181.181 0.2 . 1 . . . . 48 GLU CD . 6699 1 310 . 1 1 48 48 GLU N N 15 118.924 0.2 . 1 . . . . 48 GLU N . 6699 1 311 . 1 1 49 49 LEU H H 1 8.302 0.05 . 1 . . . . 49 LEU H . 6699 1 312 . 1 1 49 49 LEU HA H 1 4.124 0.05 . 1 . . . . 49 LEU HA . 6699 1 313 . 1 1 49 49 LEU C C 13 175.654 0.2 . 1 . . . . 49 LEU C . 6699 1 314 . 1 1 49 49 LEU CA C 13 54.862 0.2 . 1 . . . . 49 LEU CA . 6699 1 315 . 1 1 49 49 LEU CB C 13 39.099 0.2 . 1 . . . . 49 LEU CB . 6699 1 316 . 1 1 49 49 LEU N N 15 121.922 0.2 . 1 . . . . 49 LEU N . 6699 1 317 . 1 1 50 50 PHE H H 1 8.850 0.05 . 1 . . . . 50 PHE H . 6699 1 318 . 1 1 50 50 PHE HA H 1 3.587 0.05 . 1 . . . . 50 PHE HA . 6699 1 319 . 1 1 50 50 PHE C C 13 173.751 0.2 . 1 . . . . 50 PHE C . 6699 1 320 . 1 1 50 50 PHE CA C 13 60.648 0.2 . 1 . . . . 50 PHE CA . 6699 1 321 . 1 1 50 50 PHE CB C 13 36.129 0.2 . 1 . . . . 50 PHE CB . 6699 1 322 . 1 1 50 50 PHE N N 15 119.274 0.2 . 1 . . . . 50 PHE N . 6699 1 323 . 1 1 51 51 GLU H H 1 7.720 0.05 . 1 . . . . 51 GLU H . 6699 1 324 . 1 1 51 51 GLU HA H 1 3.931 0.05 . 1 . . . . 51 GLU HA . 6699 1 325 . 1 1 51 51 GLU C C 13 175.433 0.2 . 1 . . . . 51 GLU C . 6699 1 326 . 1 1 51 51 GLU CA C 13 56.032 0.2 . 1 . . . . 51 GLU CA . 6699 1 327 . 1 1 51 51 GLU CB C 13 26.310 0.2 . 1 . . . . 51 GLU CB . 6699 1 328 . 1 1 51 51 GLU CG C 13 33.496 0.2 . 1 . . . . 51 GLU CG . 6699 1 329 . 1 1 51 51 GLU CD C 13 182.759 0.2 . 1 . . . . 51 GLU CD . 6699 1 330 . 1 1 51 51 GLU N N 15 115.946 0.2 . 1 . . . . 51 GLU N . 6699 1 331 . 1 1 52 52 GLU H H 1 7.637 0.05 . 1 . . . . 52 GLU H . 6699 1 332 . 1 1 52 52 GLU HA H 1 3.817 0.05 . 1 . . . . 52 GLU HA . 6699 1 333 . 1 1 52 52 GLU C C 13 175.325 0.2 . 1 . . . . 52 GLU C . 6699 1 334 . 1 1 52 52 GLU CA C 13 55.743 0.2 . 1 . . . . 52 GLU CA . 6699 1 335 . 1 1 52 52 GLU CB C 13 26.460 0.2 . 1 . . . . 52 GLU CB . 6699 1 336 . 1 1 52 52 GLU CG C 13 32.897 0.2 . 1 . . . . 52 GLU CG . 6699 1 337 . 1 1 52 52 GLU CD C 13 180.242 0.2 . 1 . . . . 52 GLU CD . 6699 1 338 . 1 1 52 52 GLU N N 15 118.231 0.2 . 1 . . . . 52 GLU N . 6699 1 339 . 1 1 53 53 LEU H H 1 7.774 0.05 . 1 . . . . 53 LEU H . 6699 1 340 . 1 1 53 53 LEU HA H 1 4.122 0.05 . 1 . . . . 53 LEU HA . 6699 1 341 . 1 1 53 53 LEU C C 13 176.689 0.2 . 1 . . . . 53 LEU C . 6699 1 342 . 1 1 53 53 LEU CA C 13 52.836 0.2 . 1 . . . . 53 LEU CA . 6699 1 343 . 1 1 53 53 LEU CB C 13 40.574 0.2 . 1 . . . . 53 LEU CB . 6699 1 344 . 1 1 53 53 LEU N N 15 115.348 0.2 . 1 . . . . 53 LEU N . 6699 1 345 . 1 1 54 54 ASP H H 1 8.170 0.05 . 1 . . . . 54 ASP H . 6699 1 346 . 1 1 54 54 ASP HA H 1 4.505 0.05 . 1 . . . . 54 ASP HA . 6699 1 347 . 1 1 54 54 ASP C C 13 174.578 0.2 . 1 . . . . 54 ASP C . 6699 1 348 . 1 1 54 54 ASP CA C 13 49.502 0.2 . 1 . . . . 54 ASP CA . 6699 1 349 . 1 1 54 54 ASP CB C 13 35.674 0.2 . 1 . . . . 54 ASP CB . 6699 1 350 . 1 1 54 54 ASP CG C 13 176.256 0.2 . 1 . . . . 54 ASP CG . 6699 1 351 . 1 1 54 54 ASP N N 15 118.434 0.2 . 1 . . . . 54 ASP N . 6699 1 352 . 1 1 55 55 LYS H H 1 7.508 0.05 . 1 . . . . 55 LYS H . 6699 1 353 . 1 1 55 55 LYS HA H 1 3.985 0.05 . 1 . . . . 55 LYS HA . 6699 1 354 . 1 1 55 55 LYS C C 13 174.400 0.2 . 1 . . . . 55 LYS C . 6699 1 355 . 1 1 55 55 LYS CA C 13 55.849 0.2 . 1 . . . . 55 LYS CA . 6699 1 356 . 1 1 55 55 LYS CB C 13 29.846 0.2 . 1 . . . . 55 LYS CB . 6699 1 357 . 1 1 55 55 LYS N N 15 123.082 0.2 . 1 . . . . 55 LYS N . 6699 1 358 . 1 1 56 56 ASN H H 1 7.743 0.05 . 1 . . . . 56 ASN H . 6699 1 359 . 1 1 56 56 ASN HA H 1 4.804 0.05 . 1 . . . . 56 ASN HA . 6699 1 360 . 1 1 56 56 ASN HD21 H 1 7.686 0.05 . 1 . . . . 56 ASN HD21 . 6699 1 361 . 1 1 56 56 ASN HD22 H 1 8.398 0.05 . 1 . . . . 56 ASN HD22 . 6699 1 362 . 1 1 56 56 ASN C C 13 173.648 0.2 . 1 . . . . 56 ASN C . 6699 1 363 . 1 1 56 56 ASN CA C 13 48.809 0.2 . 1 . . . . 56 ASN CA . 6699 1 364 . 1 1 56 56 ASN CB C 13 39.477 0.2 . 1 . . . . 56 ASN CB . 6699 1 365 . 1 1 56 56 ASN CG C 13 177.051 0.2 . 1 . . . . 56 ASN CG . 6699 1 366 . 1 1 56 56 ASN N N 15 112.044 0.2 . 1 . . . . 56 ASN N . 6699 1 367 . 1 1 56 56 ASN ND2 N 15 120.953 0.2 . 1 . . . . 56 ASN ND2 . 6699 1 368 . 1 1 57 57 GLY H H 1 7.547 0.05 . 1 . . . . 57 GLY H . 6699 1 369 . 1 1 57 57 GLY C C 13 172.071 0.2 . 1 . . . . 57 GLY C . 6699 1 370 . 1 1 57 57 GLY CA C 13 45.274 0.2 . 1 . . . . 57 GLY CA . 6699 1 371 . 1 1 57 57 GLY N N 15 108.560 0.2 . 1 . . . . 57 GLY N . 6699 1 372 . 1 1 58 58 ASP H H 1 7.494 0.05 . 1 . . . . 58 ASP H . 6699 1 373 . 1 1 58 58 ASP HA H 1 4.621 0.05 . 1 . . . . 58 ASP HA . 6699 1 374 . 1 1 58 58 ASP C C 13 174.996 0.2 . 1 . . . . 58 ASP C . 6699 1 375 . 1 1 58 58 ASP CA C 13 50.833 0.2 . 1 . . . . 58 ASP CA . 6699 1 376 . 1 1 58 58 ASP CB C 13 37.847 0.2 . 1 . . . . 58 ASP CB . 6699 1 377 . 1 1 58 58 ASP CG C 13 182.759 0.2 . 1 . . . . 58 ASP CG . 6699 1 378 . 1 1 58 58 ASP N N 15 116.689 0.2 . 1 . . . . 58 ASP N . 6699 1 379 . 1 1 59 59 GLY H H 1 9.785 0.05 . 1 . . . . 59 GLY H . 6699 1 380 . 1 1 59 59 GLY C C 13 170.828 0.2 . 1 . . . . 59 GLY C . 6699 1 381 . 1 1 59 59 GLY CA C 13 42.858 0.2 . 1 . . . . 59 GLY CA . 6699 1 382 . 1 1 59 59 GLY N N 15 111.218 0.2 . 1 . . . . 59 GLY N . 6699 1 383 . 1 1 60 60 GLU H H 1 8.414 0.05 . 1 . . . . 60 GLU H . 6699 1 384 . 1 1 60 60 GLU HA H 1 5.164 0.05 . 1 . . . . 60 GLU HA . 6699 1 385 . 1 1 60 60 GLU C C 13 173.542 0.2 . 1 . . . . 60 GLU C . 6699 1 386 . 1 1 60 60 GLU CA C 13 51.861 0.2 . 1 . . . . 60 GLU CA . 6699 1 387 . 1 1 60 60 GLU CB C 13 31.830 0.2 . 1 . . . . 60 GLU CB . 6699 1 388 . 1 1 60 60 GLU CG C 13 33.501 0.2 . 1 . . . . 60 GLU CG . 6699 1 389 . 1 1 60 60 GLU CD C 13 179.749 0.2 . 1 . . . . 60 GLU CD . 6699 1 390 . 1 1 60 60 GLU N N 15 118.677 0.2 . 1 . . . . 60 GLU N . 6699 1 391 . 1 1 61 61 VAL H H 1 10.045 0.05 . 1 . . . . 61 VAL H . 6699 1 392 . 1 1 61 61 VAL HA H 1 4.777 0.05 . 1 . . . . 61 VAL HA . 6699 1 393 . 1 1 61 61 VAL C C 13 171.465 0.2 . 1 . . . . 61 VAL C . 6699 1 394 . 1 1 61 61 VAL CA C 13 59.044 0.2 . 1 . . . . 61 VAL CA . 6699 1 395 . 1 1 61 61 VAL CB C 13 30.686 0.2 . 1 . . . . 61 VAL CB . 6699 1 396 . 1 1 61 61 VAL N N 15 129.713 0.2 . 1 . . . . 61 VAL N . 6699 1 397 . 1 1 62 62 SER H H 1 9.599 0.05 . 1 . . . . 62 SER H . 6699 1 398 . 1 1 62 62 SER HA H 1 4.780 0.05 . 1 . . . . 62 SER HA . 6699 1 399 . 1 1 62 62 SER C C 13 172.362 0.2 . 1 . . . . 62 SER C . 6699 1 400 . 1 1 62 62 SER CA C 13 54.378 0.2 . 1 . . . . 62 SER CA . 6699 1 401 . 1 1 62 62 SER CB C 13 63.836 0.2 . 1 . . . . 62 SER CB . 6699 1 402 . 1 1 62 62 SER N N 15 126.811 0.2 . 1 . . . . 62 SER N . 6699 1 403 . 1 1 63 63 PHE H H 1 9.479 0.05 . 1 . . . . 63 PHE H . 6699 1 404 . 1 1 63 63 PHE HA H 1 3.151 0.05 . 1 . . . . 63 PHE HA . 6699 1 405 . 1 1 63 63 PHE C C 13 174.736 0.2 . 1 . . . . 63 PHE C . 6699 1 406 . 1 1 63 63 PHE CA C 13 58.837 0.2 . 1 . . . . 63 PHE CA . 6699 1 407 . 1 1 63 63 PHE N N 15 123.123 0.2 . 1 . . . . 63 PHE N . 6699 1 408 . 1 1 64 64 GLU H H 1 8.370 0.05 . 1 . . . . 64 GLU H . 6699 1 409 . 1 1 64 64 GLU HA H 1 3.738 0.05 . 1 . . . . 64 GLU HA . 6699 1 410 . 1 1 64 64 GLU C C 13 177.674 0.2 . 1 . . . . 64 GLU C . 6699 1 411 . 1 1 64 64 GLU CA C 13 57.162 0.2 . 1 . . . . 64 GLU CA . 6699 1 412 . 1 1 64 64 GLU CB C 13 26.443 0.2 . 1 . . . . 64 GLU CB . 6699 1 413 . 1 1 64 64 GLU CG C 13 33.040 0.2 . 1 . . . . 64 GLU CG . 6699 1 414 . 1 1 64 64 GLU CD C 13 180.791 0.2 . 1 . . . . 64 GLU CD . 6699 1 415 . 1 1 64 64 GLU N N 15 118.063 0.2 . 1 . . . . 64 GLU N . 6699 1 416 . 1 1 65 65 GLU H H 1 7.869 0.05 . 1 . . . . 65 GLU H . 6699 1 417 . 1 1 65 65 GLU HA H 1 4.008 0.05 . 1 . . . . 65 GLU HA . 6699 1 418 . 1 1 65 65 GLU C C 13 176.392 0.2 . 1 . . . . 65 GLU C . 6699 1 419 . 1 1 65 65 GLU CA C 13 55.658 0.2 . 1 . . . . 65 GLU CA . 6699 1 420 . 1 1 65 65 GLU CB C 13 26.667 0.2 . 1 . . . . 65 GLU CB . 6699 1 421 . 1 1 65 65 GLU CG C 13 35.896 0.2 . 1 . . . . 65 GLU CG . 6699 1 422 . 1 1 65 65 GLU CD C 13 188.007 0.2 . 1 . . . . 65 GLU CD . 6699 1 423 . 1 1 65 65 GLU N N 15 120.177 0.2 . 1 . . . . 65 GLU N . 6699 1 424 . 1 1 66 66 PHE H H 1 8.738 0.05 . 1 . . . . 66 PHE H . 6699 1 425 . 1 1 66 66 PHE HA H 1 3.898 0.05 . 1 . . . . 66 PHE HA . 6699 1 426 . 1 1 66 66 PHE C C 13 173.680 0.2 . 1 . . . . 66 PHE C . 6699 1 427 . 1 1 66 66 PHE CA C 13 57.236 0.2 . 1 . . . . 66 PHE CA . 6699 1 428 . 1 1 66 66 PHE CB C 13 36.130 0.2 . 1 . . . . 66 PHE CB . 6699 1 429 . 1 1 66 66 PHE N N 15 119.787 0.2 . 1 . . . . 66 PHE N . 6699 1 430 . 1 1 67 67 GLN H H 1 7.530 0.05 . 1 . . . . 67 GLN H . 6699 1 431 . 1 1 67 67 GLN HA H 1 3.369 0.05 . 1 . . . . 67 GLN HA . 6699 1 432 . 1 1 67 67 GLN HE21 H 1 5.888 0.05 . 1 . . . . 67 GLN HE21 . 6699 1 433 . 1 1 67 67 GLN HE22 H 1 6.093 0.05 . 1 . . . . 67 GLN HE22 . 6699 1 434 . 1 1 67 67 GLN C C 13 174.534 0.2 . 1 . . . . 67 GLN C . 6699 1 435 . 1 1 67 67 GLN CA C 13 55.214 0.2 . 1 . . . . 67 GLN CA . 6699 1 436 . 1 1 67 67 GLN CB C 13 25.024 0.2 . 1 . . . . 67 GLN CB . 6699 1 437 . 1 1 67 67 GLN CG C 13 30.684 0.2 . 1 . . . . 67 GLN CG . 6699 1 438 . 1 1 67 67 GLN CD C 13 176.591 0.2 . 1 . . . . 67 GLN CD . 6699 1 439 . 1 1 67 67 GLN N N 15 115.288 0.2 . 1 . . . . 67 GLN N . 6699 1 440 . 1 1 67 67 GLN NE2 N 15 111.487 0.2 . 1 . . . . 67 GLN NE2 . 6699 1 441 . 1 1 68 68 VAL H H 1 6.924 0.05 . 1 . . . . 68 VAL H . 6699 1 442 . 1 1 68 68 VAL HA H 1 3.521 0.05 . 1 . . . . 68 VAL HA . 6699 1 443 . 1 1 68 68 VAL C C 13 175.041 0.2 . 1 . . . . 68 VAL C . 6699 1 444 . 1 1 68 68 VAL CA C 13 62.508 0.2 . 1 . . . . 68 VAL CA . 6699 1 445 . 1 1 68 68 VAL CB C 13 30.261 0.2 . 1 . . . . 68 VAL CB . 6699 1 446 . 1 1 68 68 VAL N N 15 117.132 0.2 . 1 . . . . 68 VAL N . 6699 1 447 . 1 1 69 69 LEU H H 1 7.173 0.05 . 1 . . . . 69 LEU H . 6699 1 448 . 1 1 69 69 LEU HA H 1 3.690 0.05 . 1 . . . . 69 LEU HA . 6699 1 449 . 1 1 69 69 LEU C C 13 175.112 0.2 . 1 . . . . 69 LEU C . 6699 1 450 . 1 1 69 69 LEU CA C 13 54.006 0.2 . 1 . . . . 69 LEU CA . 6699 1 451 . 1 1 69 69 LEU CB C 13 38.581 0.2 . 1 . . . . 69 LEU CB . 6699 1 452 . 1 1 69 69 LEU N N 15 120.366 0.2 . 1 . . . . 69 LEU N . 6699 1 453 . 1 1 70 70 VAL H H 1 6.888 0.05 . 1 . . . . 70 VAL H . 6699 1 454 . 1 1 70 70 VAL HA H 1 3.094 0.05 . 1 . . . . 70 VAL HA . 6699 1 455 . 1 1 70 70 VAL C C 13 174.854 0.2 . 1 . . . . 70 VAL C . 6699 1 456 . 1 1 70 70 VAL CA C 13 63.092 0.2 . 1 . . . . 70 VAL CA . 6699 1 457 . 1 1 70 70 VAL CB C 13 28.277 0.2 . 1 . . . . 70 VAL CB . 6699 1 458 . 1 1 70 70 VAL N N 15 115.643 0.2 . 1 . . . . 70 VAL N . 6699 1 459 . 1 1 71 71 LYS H H 1 7.336 0.05 . 1 . . . . 71 LYS H . 6699 1 460 . 1 1 71 71 LYS HA H 1 3.922 0.05 . 1 . . . . 71 LYS HA . 6699 1 461 . 1 1 71 71 LYS C C 13 175.153 0.2 . 1 . . . . 71 LYS C . 6699 1 462 . 1 1 71 71 LYS CA C 13 55.701 0.2 . 1 . . . . 71 LYS CA . 6699 1 463 . 1 1 71 71 LYS CB C 13 29.201 0.2 . 1 . . . . 71 LYS CB . 6699 1 464 . 1 1 71 71 LYS N N 15 118.003 0.2 . 1 . . . . 71 LYS N . 6699 1 465 . 1 1 72 72 LYS H H 1 7.402 0.05 . 1 . . . . 72 LYS H . 6699 1 466 . 1 1 72 72 LYS HA H 1 4.054 0.05 . 1 . . . . 72 LYS HA . 6699 1 467 . 1 1 72 72 LYS C C 13 175.015 0.2 . 1 . . . . 72 LYS C . 6699 1 468 . 1 1 72 72 LYS CA C 13 54.898 0.2 . 1 . . . . 72 LYS CA . 6699 1 469 . 1 1 72 72 LYS N N 15 116.850 0.2 . 1 . . . . 72 LYS N . 6699 1 470 . 1 1 73 73 ILE H H 1 7.293 0.05 . 1 . . . . 73 ILE H . 6699 1 471 . 1 1 73 73 ILE HA H 1 3.952 0.05 . 1 . . . . 73 ILE HA . 6699 1 472 . 1 1 73 73 ILE C C 13 173.361 0.2 . 1 . . . . 73 ILE C . 6699 1 473 . 1 1 73 73 ILE CA C 13 59.271 0.2 . 1 . . . . 73 ILE CA . 6699 1 474 . 1 1 73 73 ILE CB C 13 35.360 0.2 . 1 . . . . 73 ILE CB . 6699 1 475 . 1 1 73 73 ILE N N 15 114.369 0.2 . 1 . . . . 73 ILE N . 6699 1 476 . 1 1 74 74 SER H H 1 7.712 0.05 . 1 . . . . 74 SER H . 6699 1 477 . 1 1 74 74 SER HA H 1 4.419 0.05 . 1 . . . . 74 SER HA . 6699 1 478 . 1 1 74 74 SER C C 13 170.577 0.2 . 1 . . . . 74 SER C . 6699 1 479 . 1 1 74 74 SER CA C 13 55.787 0.2 . 1 . . . . 74 SER CA . 6699 1 480 . 1 1 74 74 SER CB C 13 60.995 0.2 . 1 . . . . 74 SER CB . 6699 1 481 . 1 1 74 74 SER N N 15 117.346 0.2 . 1 . . . . 74 SER N . 6699 1 482 . 1 1 75 75 GLN H H 1 7.605 0.05 . 1 . . . . 75 GLN H . 6699 1 483 . 1 1 75 75 GLN HA H 1 3.648 0.05 . 1 . . . . 75 GLN HA . 6699 1 484 . 1 1 75 75 GLN HE21 H 1 6.718 0.05 . 1 . . . . 75 GLN HE21 . 6699 1 485 . 1 1 75 75 GLN HE22 H 1 7.439 0.05 . 1 . . . . 75 GLN HE22 . 6699 1 486 . 1 1 75 75 GLN C C 13 177.615 0.2 . 1 . . . . 75 GLN C . 6699 1 487 . 1 1 75 75 GLN CA C 13 54.875 0.2 . 1 . . . . 75 GLN CA . 6699 1 488 . 1 1 75 75 GLN CB C 13 27.423 0.2 . 1 . . . . 75 GLN CB . 6699 1 489 . 1 1 75 75 GLN CG C 13 31.912 0.2 . 1 . . . . 75 GLN CG . 6699 1 490 . 1 1 75 75 GLN CD C 13 178.229 0.2 . 1 . . . . 75 GLN CD . 6699 1 491 . 1 1 75 75 GLN N N 15 126.189 0.2 . 1 . . . . 75 GLN N . 6699 1 492 . 1 1 75 75 GLN NE2 N 15 112.070 0.2 . 1 . . . . 75 GLN NE2 . 6699 1 stop_ save_