data_16340 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16340 _Entry.Title ; 100% complete assignment of non-labile 1H, 13C, and 15N signals for calcium-loaded Calbindin D9K P43G ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-06-09 _Entry.Accession_date 2009-06-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 'Nur Alia' Oktaviani . A. . 16340 2 Renee Otten . . . 16340 3 Klaas Dijkstra . . . 16340 4 Ruud Scheek . M. . 16340 5 Eva Thulin . . . 16340 6 Mikael Akke . . . 16340 7 Frans Mulder . A.A. . 16340 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16340 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 386 16340 '15N chemical shifts' 92 16340 '1H chemical shifts' 565 16340 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 4 . . 2011-03-24 2009-06-09 update BMRB 'update entry citation' 16340 3 . . 2011-01-21 2009-06-09 update author 'update entry citation' 16340 2 . . 2009-06-30 2009-06-09 update author 'update the author name' 16340 1 . . 2009-06-11 2009-06-09 original author 'original release' 16340 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 247 'proton assignment of wild type' 16340 PDB 1B1G 'NMR structure ensemble' 16340 PDB 4ICB 'X-Ray crystal structure' 16340 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16340 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21069485 _Citation.Full_citation . _Citation.Title '100% complete assignment of non-labile (1)H, (13)C, and (15)N signals for calcium-loaded calbindin D (9k) P43G.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 5 _Citation.Journal_issue 1 _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 79 _Citation.Page_last 84 _Citation.Year 2011 _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 'Nur Alia' Oktaviani . . . 16340 1 2 Renee Otten . . . 16340 1 3 Klaas Dijkstra . . . 16340 1 4 Ruud Scheek . M. . 16340 1 5 Eva Thulin . . . 16340 1 6 Mikael Akke . . . 16340 1 7 Frans Mulder . A.A. . 16340 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16340 _Assembly.ID 1 _Assembly.Name 'calcium-loaded Calbindin D9K P43G' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8591.7 _Assembly.Enzyme_commission_number . _Assembly.Details 'Calbindin D9k is a small (Mr 8591.7 Da), monomeric calcium binding protein belonging to the EF-Hand family' _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 A . yes native no no . . . 16340 1 2 CA 2 $CA B . no native no no . . . 16340 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1B1G . . 'solution NMR' . 'MD-refined NMR structure ensemble of P43G' . 16340 1 yes PDB 2bca . . 'solution NMR' . 'early NMR structure of wild type' . 16340 1 yes PDB 4ICB . . X-ray 1.6 'wild type' . 16340 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Extremely slow exchange' 16340 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'transcelullar calcium transport' 16340 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Calbindin_D9K _Entity.Sf_category entity _Entity.Sf_framecode Calbindin_D9K _Entity.Entry_ID 16340 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Calbindin_D9K _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 ; MKSPEELKGIFEKYAAKEGD PNQLSKEELKLLLQTEFPSL LKGGSTLDELFEELDKNGDG EVSFEEFQVLVKKISQ ; _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation P43G _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8591.7 _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 GB AAA72542.1 . . . . . . . . . . . . . . . . 16340 1 2 yes SWS P02633 . . . . . . . . . . . . . . . . 16340 1 3 no BMRB 15594 . calbindin_in_presence_of_Yb3+ . . . . . 98.68 75 98.67 98.67 1.17e-40 . . . . 16340 1 4 no BMRB 16758 . calbindin . . . . . 98.68 75 97.33 97.33 1.77e-39 . . . . 16340 1 5 no BMRB 247 . calbindin . . . . . 100.00 76 98.68 98.68 1.61e-41 . . . . 16340 1 6 no BMRB 325 . calbindin . . . . . 100.00 76 98.68 98.68 1.61e-41 . . . . 16340 1 7 no BMRB 326 . calbindin . . . . . 100.00 76 100.00 100.00 9.49e-43 . . . . 16340 1 8 no BMRB 327 . calbindin . . . . . 100.00 76 100.00 100.00 9.49e-43 . . . . 16340 1 9 no BMRB 4581 . "CALBINDIN D9K" . . . . . 98.68 75 97.33 97.33 1.22e-39 . . . . 16340 1 10 no PDB 1B1G . "Solvated Refinement Of Ca-Loaded Calbindin D9k" . . . . . 98.68 75 100.00 100.00 1.06e-41 . . . . 16340 1 11 no PDB 1CDN . "Solution Structure Of (Cd2+)1-Calbindin D9k Reveals Details Of The Stepwise Structural Changes Along The Apo--> (Ca2+) Ii1--> (" . . . . . 100.00 76 100.00 100.00 9.49e-43 . . . . 16340 1 12 no PDB 1CLB . "Determination Of The Solution Structure Of Apo Calbindin D9k By Nmr Spectroscopy" . . . . . 100.00 76 100.00 100.00 9.49e-43 . . . . 16340 1 13 no PDB 1D1O . "Cooperativity In Ef-Hand Ca2+-Binding Proteins: Evidence Of Site-Site Communication From Binding-Induced Changes In Structure A" . . . . . 98.68 75 97.33 97.33 1.22e-39 . . . . 16340 1 14 no PDB 1HT9 . "Domain Swapping Ef-Hands" . . . . . 100.00 76 97.37 97.37 6.97e-41 . . . . 16340 1 15 no PDB 1IG5 . "Bovine Calbindin D9k Binding Mg2+" . . . . . 98.68 75 98.67 98.67 1.64e-40 . . . . 16340 1 16 no PDB 1IGV . "Bovine Calbindin D9k Binding Mn2+" . . . . . 98.68 75 98.67 98.67 1.64e-40 . . . . 16340 1 17 no PDB 1KCY . "Nmr Solution Structure Of Apo Calbindin D9k (F36g + P43m Mutant)" . . . . . 98.68 75 97.33 97.33 3.58e-39 . . . . 16340 1 18 no PDB 1KQV . "Family Of Nmr Solution Structures Of Ca Ln Calbindin D9k" . . . . . 98.68 79 98.67 98.67 7.08e-41 . . . . 16340 1 19 no PDB 1KSM . "Average Nmr Solution Structure Of Ca Ln Calbindin D9k" . . . . . 98.68 79 98.67 98.67 7.08e-41 . . . . 16340 1 20 no PDB 1N65 . "Family Of Nmr Solution Structures Of Ca Ce Calbindin D9k In Denaturating Conditions" . . . . . 98.68 75 98.67 98.67 1.17e-40 . . . . 16340 1 21 no PDB 2BCA . "High-Resolution Solution Structure Of Calcium-Loaded Calbindin D9k" . . . . . 100.00 76 100.00 100.00 9.49e-43 . . . . 16340 1 22 no PDB 2BCB . "High-Resolution Solution Structure Of Calcium-Loaded Calbindin D9k" . . . . . 98.68 75 100.00 100.00 1.06e-41 . . . . 16340 1 23 no PDB 2MAZ . "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Bovine Apo Calbindin" . . . . . 98.68 75 98.67 98.67 1.17e-40 . . . . 16340 1 24 no PDB 3ICB . "The Refined Structure Of Vitamin D-Dependent Calcium- Binding Protein From Bovine Intestine. Molecular Details, Ion Binding, An" . . . . . 98.68 75 98.67 98.67 1.64e-40 . . . . 16340 1 25 no PDB 4ICB . "Proline Cis-trans Isomers In Calbindin D9k Observed By X-ray Crystallography" . . . . . 100.00 76 98.68 98.68 1.61e-41 . . . . 16340 1 26 no GB AAA30420 . "calcium-binding protein [Bos taurus]" . . . . . 98.68 79 98.67 98.67 9.92e-41 . . . . 16340 1 27 no GB AAA72542 . "intestinal calcium binding protein (ICaBP), minor A form [synthetic construct]" . . . . . 100.00 76 98.68 98.68 1.61e-41 . . . . 16340 1 28 no GB AAI18481 . "S100 calcium binding protein G [Bos taurus]" . . . . . 98.68 79 98.67 98.67 9.92e-41 . . . . 16340 1 29 no GB ADO85633 . "calbindin D9K [Ovis aries]" . . . . . 52.63 40 97.50 97.50 5.67e-08 . . . . 16340 1 30 no PRF 0707237A:PDB=3ICB . "protein,Ca binding" . . . . . 98.68 75 98.67 98.67 1.64e-40 . . . . 16340 1 31 no REF NP_776682 . "protein S100-G [Bos taurus]" . . . . . 98.68 79 98.67 98.67 9.92e-41 . . . . 16340 1 32 no REF XP_004021986 . "PREDICTED: protein S100-G [Ovis aries]" . . . . . 98.68 79 98.67 98.67 9.92e-41 . . . . 16340 1 33 no REF XP_005701114 . "PREDICTED: protein S100-G [Capra hircus]" . . . . . 98.68 79 98.67 98.67 9.92e-41 . . . . 16340 1 34 no REF XP_005888771 . "PREDICTED: protein S100-G [Bos mutus]" . . . . . 98.68 79 98.67 98.67 9.92e-41 . . . . 16340 1 35 no REF XP_005982038 . "PREDICTED: protein S100-G [Pantholops hodgsonii]" . . . . . 98.68 79 98.67 98.67 9.92e-41 . . . . 16340 1 36 no SP P02633 . "RecName: Full=Protein S100-G; AltName: Full=Calbindin-D9k; AltName: Full=S100 calcium-binding protein G; AltName: Full=Vitamin " . . . . . 98.68 79 98.67 98.67 9.92e-41 . . . . 16340 1 37 no TPG DAA12577 . "TPA: protein S100-G [Bos taurus]" . . . . . 98.68 79 98.67 98.67 9.92e-41 . . . . 16340 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'transcelullar calcium transport' 16340 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 0 MET . 16340 1 2 1 LYS . 16340 1 3 2 SER . 16340 1 4 3 PRO . 16340 1 5 4 GLU . 16340 1 6 5 GLU . 16340 1 7 6 LEU . 16340 1 8 7 LYS . 16340 1 9 8 GLY . 16340 1 10 9 ILE . 16340 1 11 10 PHE . 16340 1 12 11 GLU . 16340 1 13 12 LYS . 16340 1 14 13 TYR . 16340 1 15 14 ALA . 16340 1 16 15 ALA . 16340 1 17 16 LYS . 16340 1 18 17 GLU . 16340 1 19 18 GLY . 16340 1 20 19 ASP . 16340 1 21 20 PRO . 16340 1 22 21 ASN . 16340 1 23 22 GLN . 16340 1 24 23 LEU . 16340 1 25 24 SER . 16340 1 26 25 LYS . 16340 1 27 26 GLU . 16340 1 28 27 GLU . 16340 1 29 28 LEU . 16340 1 30 29 LYS . 16340 1 31 30 LEU . 16340 1 32 31 LEU . 16340 1 33 32 LEU . 16340 1 34 33 GLN . 16340 1 35 34 THR . 16340 1 36 35 GLU . 16340 1 37 36 PHE . 16340 1 38 37 PRO . 16340 1 39 38 SER . 16340 1 40 39 LEU . 16340 1 41 40 LEU . 16340 1 42 41 LYS . 16340 1 43 42 GLY . 16340 1 44 43 GLY . 16340 1 45 44 SER . 16340 1 46 45 THR . 16340 1 47 46 LEU . 16340 1 48 47 ASP . 16340 1 49 48 GLU . 16340 1 50 49 LEU . 16340 1 51 50 PHE . 16340 1 52 51 GLU . 16340 1 53 52 GLU . 16340 1 54 53 LEU . 16340 1 55 54 ASP . 16340 1 56 55 LYS . 16340 1 57 56 ASN . 16340 1 58 57 GLY . 16340 1 59 58 ASP . 16340 1 60 59 GLY . 16340 1 61 60 GLU . 16340 1 62 61 VAL . 16340 1 63 62 SER . 16340 1 64 63 PHE . 16340 1 65 64 GLU . 16340 1 66 65 GLU . 16340 1 67 66 PHE . 16340 1 68 67 GLN . 16340 1 69 68 VAL . 16340 1 70 69 LEU . 16340 1 71 70 VAL . 16340 1 72 71 LYS . 16340 1 73 72 LYS . 16340 1 74 73 ILE . 16340 1 75 74 SER . 16340 1 76 75 GLN . 16340 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 . MET 1 1 16340 1 . LYS 2 2 16340 1 . SER 3 3 16340 1 . PRO 4 4 16340 1 . GLU 5 5 16340 1 . GLU 6 6 16340 1 . LEU 7 7 16340 1 . LYS 8 8 16340 1 . GLY 9 9 16340 1 . ILE 10 10 16340 1 . PHE 11 11 16340 1 . GLU 12 12 16340 1 . LYS 13 13 16340 1 . TYR 14 14 16340 1 . ALA 15 15 16340 1 . ALA 16 16 16340 1 . LYS 17 17 16340 1 . GLU 18 18 16340 1 . GLY 19 19 16340 1 . ASP 20 20 16340 1 . PRO 21 21 16340 1 . ASN 22 22 16340 1 . GLN 23 23 16340 1 . LEU 24 24 16340 1 . SER 25 25 16340 1 . LYS 26 26 16340 1 . GLU 27 27 16340 1 . GLU 28 28 16340 1 . LEU 29 29 16340 1 . LYS 30 30 16340 1 . LEU 31 31 16340 1 . LEU 32 32 16340 1 . LEU 33 33 16340 1 . GLN 34 34 16340 1 . THR 35 35 16340 1 . GLU 36 36 16340 1 . PHE 37 37 16340 1 . PRO 38 38 16340 1 . SER 39 39 16340 1 . LEU 40 40 16340 1 . LEU 41 41 16340 1 . LYS 42 42 16340 1 . GLY 43 43 16340 1 . GLY 44 44 16340 1 . SER 45 45 16340 1 . THR 46 46 16340 1 . LEU 47 47 16340 1 . ASP 48 48 16340 1 . GLU 49 49 16340 1 . LEU 50 50 16340 1 . PHE 51 51 16340 1 . GLU 52 52 16340 1 . GLU 53 53 16340 1 . LEU 54 54 16340 1 . ASP 55 55 16340 1 . LYS 56 56 16340 1 . ASN 57 57 16340 1 . GLY 58 58 16340 1 . ASP 59 59 16340 1 . GLY 60 60 16340 1 . GLU 61 61 16340 1 . VAL 62 62 16340 1 . SER 63 63 16340 1 . PHE 64 64 16340 1 . GLU 65 65 16340 1 . GLU 66 66 16340 1 . PHE 67 67 16340 1 . GLN 68 68 16340 1 . VAL 69 69 16340 1 . LEU 70 70 16340 1 . VAL 71 71 16340 1 . LYS 72 72 16340 1 . LYS 73 73 16340 1 . ILE 74 74 16340 1 . SER 75 75 16340 1 . GLN 76 76 16340 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 16340 _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 . 16340 2 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 16340 _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 . . . . . . . . . . . . . . . . . . . . . 16340 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 16340 _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' 'Escherichia coli' . . . Escherichia coli MM294 . . . . . . . . . . . . . . . PCBWR . . . . . . 16340 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 16340 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-15 _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 Nov 18 18:34:14 2008 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYAP InChIKey InChI 1.02b 16340 CA [Ca++] SMILES CACTVS 3.341 16340 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 16340 CA [Ca+2] SMILES ACDLabs 10.04 16340 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 16340 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16340 CA InChI=1/Ca/q+2 InChI InChI 1.02b 16340 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 16340 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16340 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 . 16340 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16340 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The NMR sample contained ~ 2.5 mM [13C,15N]-enriched Calbindin D9k P43G, pH 6.0, 7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Calbindin D9K' '[U-95% 13C; U-95% 15N]' . . 1 $Calbindin_D9K . . 2.5 . . mM . . . . 16340 1 2 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 16340 1 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 16340 1 4 'Cyclic Enterobacterial Common Antigen' '[U-95% 13C; U-95% 15N]' . . . . . . . 0 1 mM . . . . 16340 1 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 16340 1 6 D2O 'natural abundance' . . . . . . 7 . . % . . . . 16340 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 16340 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 16340 1 pH 6 . pH 16340 1 pressure 1 . atm 16340 1 temperature 301 . K 16340 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16340 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16340 1 Goddard . . 16340 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16340 1 processing 16340 1 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 16340 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16340 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16340 _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 Varian INOVA . 600 . . . 16340 1 2 spectrometer_2 Varian INOVA . 500 . . . 16340 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 16340 _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 . . . . . . . . . . . . . . . . 16340 1 2 '2D HA(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16340 1 3 '3D HN(CO)N' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 4 '3D HNN' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 5 '2D H(N)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 6 '2D HACA(N)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16340 1 7 '2D H2(CA)N' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 8 '3D HCCH COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 9 '3D 15N-1H-TOCSY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 10 '3D H(CCO)NH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 11 '3D (H)C(CO)NH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 12 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 13 '2D H2(CA)N' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16340 1 14 '2D 3JNCgamma' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 15 '2D 3JCOCgamma' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 16 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 17 '2D CG(CB)HB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 18 '2D CB(CGCD)HD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 19 '2D CB(CGCDCE)HE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 20 '3D HCCH-COSY Aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 21 '2D 13C-1H HSQC Aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 22 '2D 13C-1H HSQC Aromatic Cross Polarization' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 23 '2D 13C-1H HMQC Aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 24 '2D H(C)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 25 '2D (HBGCBG)CO(CBGCABCACON)H' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16340 1 stop_ save_ save_2D-H2(CA)N _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D-H2(CA)N _NMR_spec_expt.Entry_ID 16340 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 2D-H2(CA)N _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _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 1 _NMR_spec_expt.Software_label $NMRPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details ; This NMR experiment was carried out using 600 MHz spectrometer. 2D-H2(CA)N correlates the alpha proton and nitrogen of the same residue ; 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 16340 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16340 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16340 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16340 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 16340 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16340 1 2 '2D HA(CA)CO' . . . 16340 1 3 '3D HN(CO)N' . . . 16340 1 4 '3D HNN' . . . 16340 1 5 '2D H(N)CO' . . . 16340 1 6 '2D HACA(N)' . . . 16340 1 7 '2D H2(CA)N' . . . 16340 1 8 '3D HCCH COSY' . . . 16340 1 9 '3D 15N-1H-TOCSY-HSQC' . . . 16340 1 10 '3D H(CCO)NH-TOCSY' . . . 16340 1 11 '3D (H)C(CO)NH-TOCSY' . . . 16340 1 12 '2D 1H-13C HSQC' . . . 16340 1 14 '2D 3JNCgamma' . . . 16340 1 15 '2D 3JCOCgamma' . . . 16340 1 16 '3D 1H-13C NOESY' . . . 16340 1 17 '2D CG(CB)HB' . . . 16340 1 18 '2D CB(CGCD)HD' . . . 16340 1 19 '2D CB(CGCDCE)HE' . . . 16340 1 20 '3D HCCH-COSY Aromatic' . . . 16340 1 21 '2D 13C-1H HSQC Aromatic' . . . 16340 1 22 '2D 13C-1H HSQC Aromatic Cross Polarization' . . . 16340 1 23 '2D 13C-1H HMQC Aromatic' . . . 16340 1 24 '2D H(C)CO' . . . 16340 1 25 '2D (HBGCBG)CO(CBGCABCACON)H' . . . 16340 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 16340 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 MET HA H 1 4.192000 0.009 . 1 . . . . 0 M HA . 16340 1 2 . 1 1 1 1 MET HB2 H 1 2.175000 0.004 . 1 . . . . 0 M HB2 . 16340 1 3 . 1 1 1 1 MET HB3 H 1 2.175000 0.004 . 1 . . . . 0 M HB3 . 16340 1 4 . 1 1 1 1 MET HE1 H 1 2.103000 0.000 . 1 . . . . 0 M ME . 16340 1 5 . 1 1 1 1 MET HE2 H 1 2.103000 0.000 . 1 . . . . 0 M ME . 16340 1 6 . 1 1 1 1 MET HE3 H 1 2.103000 0.000 . 1 . . . . 0 M ME . 16340 1 7 . 1 1 1 1 MET HG2 H 1 2.657000 0.004 . 1 . . . . 0 M HG2 . 16340 1 8 . 1 1 1 1 MET HG3 H 1 2.657000 0.004 . 1 . . . . 0 M HG3 . 16340 1 9 . 1 1 1 1 MET C C 13 173.141000 0.000 . 1 . . . . 0 M C . 16340 1 10 . 1 1 1 1 MET CA C 13 55.047000 0.003 . 1 . . . . 0 M CA . 16340 1 11 . 1 1 1 1 MET CB C 13 33.143000 0.040 . 1 . . . . 0 M CB . 16340 1 12 . 1 1 1 1 MET CE C 13 16.916000 0.000 . 1 . . . . 0 M CE . 16340 1 13 . 1 1 1 1 MET CG C 13 31.001000 0.015 . 1 . . . . 0 M CG . 16340 1 14 . 1 1 1 1 MET N N 15 37.995000 0.000 . 1 . . . . 0 M N . 16340 1 15 . 1 1 2 2 LYS H H 1 8.745000 0.005 . 1 . . . . 1 K H . 16340 1 16 . 1 1 2 2 LYS HA H 1 4.612000 0.007 . 1 . . . . 1 K HA . 16340 1 17 . 1 1 2 2 LYS HB2 H 1 1.791000 0.000 . 2 . . . . 1 K HB2 . 16340 1 18 . 1 1 2 2 LYS HB3 H 1 1.813000 0.004 . 2 . . . . 1 K HB3 . 16340 1 19 . 1 1 2 2 LYS HD2 H 1 1.713000 0.098 . 1 . . . . 1 K HD2 . 16340 1 20 . 1 1 2 2 LYS HD3 H 1 1.713000 0.098 . 1 . . . . 1 K HD3 . 16340 1 21 . 1 1 2 2 LYS HE2 H 1 2.991000 0.007 . 1 . . . . 1 K HE2 . 16340 1 22 . 1 1 2 2 LYS HE3 H 1 2.991000 0.007 . 1 . . . . 1 K HE3 . 16340 1 23 . 1 1 2 2 LYS HG2 H 1 1.599000 0.011 . 1 . . . . 1 K HG2 . 16340 1 24 . 1 1 2 2 LYS HG3 H 1 1.599000 0.011 . 1 . . . . 1 K HG3 . 16340 1 25 . 1 1 2 2 LYS C C 13 175.576000 0.036 . 1 . . . . 1 K C . 16340 1 26 . 1 1 2 2 LYS CA C 13 55.710000 0.001 . 1 . . . . 1 K CA . 16340 1 27 . 1 1 2 2 LYS CB C 13 34.367000 0.035 . 1 . . . . 1 K CB . 16340 1 28 . 1 1 2 2 LYS CD C 13 29.366000 0.009 . 1 . . . . 1 K CD . 16340 1 29 . 1 1 2 2 LYS CE C 13 42.402000 0.003 . 1 . . . . 1 K CE . 16340 1 30 . 1 1 2 2 LYS CG C 13 25.492000 0.030 . 1 . . . . 1 K CG . 16340 1 31 . 1 1 2 2 LYS N N 15 123.840000 0.012 . 1 . . . . 1 K N . 16340 1 32 . 1 1 2 2 LYS NZ N 15 32.075000 0.000 . 1 . . . . 1 K NZ . 16340 1 33 . 1 1 3 3 SER H H 1 9.070000 0.013 . 1 . . . . 2 S H . 16340 1 34 . 1 1 3 3 SER HA H 1 4.793000 0.013 . 1 . . . . 2 S HA . 16340 1 35 . 1 1 3 3 SER HB2 H 1 4.076000 0.005 . 2 . . . . 2 S HB2 . 16340 1 36 . 1 1 3 3 SER HB3 H 1 4.456000 0.007 . 2 . . . . 2 S HB3 . 16340 1 37 . 1 1 3 3 SER C C 13 173.305000 0.000 . 1 . . . . 2 S C . 16340 1 38 . 1 1 3 3 SER CA C 13 56.553000 0.000 . 1 . . . . 2 S CA . 16340 1 39 . 1 1 3 3 SER CB C 13 63.466000 0.005 . 1 . . . . 2 S CB . 16340 1 40 . 1 1 3 3 SER N N 15 119.428000 0.035 . 1 . . . . 2 S N . 16340 1 41 . 1 1 4 4 PRO HA H 1 4.326000 0.009 . 1 . . . . 3 P HA . 16340 1 42 . 1 1 4 4 PRO HB2 H 1 2.048000 0.036 . 2 . . . . 3 P HB2 . 16340 1 43 . 1 1 4 4 PRO HB3 H 1 2.482000 0.006 . 2 . . . . 3 P HB3 . 16340 1 44 . 1 1 4 4 PRO HD2 H 1 3.984000 0.005 . 1 . . . . 3 P HD2 . 16340 1 45 . 1 1 4 4 PRO HD3 H 1 3.984000 0.005 . 1 . . . . 3 P HD3 . 16340 1 46 . 1 1 4 4 PRO HG2 H 1 2.077000 0.004 . 2 . . . . 3 P HG2 . 16340 1 47 . 1 1 4 4 PRO HG3 H 1 2.264000 0.076 . 2 . . . . 3 P HG3 . 16340 1 48 . 1 1 4 4 PRO C C 13 179.652000 0.001 . 1 . . . . 3 P C . 16340 1 49 . 1 1 4 4 PRO CA C 13 66.027000 0.035 . 1 . . . . 3 P CA . 16340 1 50 . 1 1 4 4 PRO CB C 13 31.908000 0.040 . 1 . . . . 3 P CB . 16340 1 51 . 1 1 4 4 PRO CD C 13 50.430000 0.001 . 1 . . . . 3 P CD . 16340 1 52 . 1 1 4 4 PRO CG C 13 28.133000 0.030 . 1 . . . . 3 P CG . 16340 1 53 . 1 1 4 4 PRO N N 15 135.998000 0.001 . 1 . . . . 3 P N . 16340 1 54 . 1 1 5 5 GLU H H 1 8.815000 0.005 . 1 . . . . 4 E H . 16340 1 55 . 1 1 5 5 GLU HA H 1 4.083000 0.009 . 1 . . . . 4 E HA . 16340 1 56 . 1 1 5 5 GLU HB2 H 1 1.994000 0.006 . 2 . . . . 4 E HB2 . 16340 1 57 . 1 1 5 5 GLU HB3 H 1 2.106000 0.006 . 2 . . . . 4 E HB3 . 16340 1 58 . 1 1 5 5 GLU HG2 H 1 2.289000 0.010 . 2 . . . . 4 E HG2 . 16340 1 59 . 1 1 5 5 GLU HG3 H 1 2.437000 0.009 . 2 . . . . 4 E HG3 . 16340 1 60 . 1 1 5 5 GLU C C 13 179.819000 0.006 . 1 . . . . 4 E C . 16340 1 61 . 1 1 5 5 GLU CA C 13 60.156000 0.034 . 1 . . . . 4 E CA . 16340 1 62 . 1 1 5 5 GLU CB C 13 29.070000 0.064 . 1 . . . . 4 E CB . 16340 1 63 . 1 1 5 5 GLU CD C 13 184.202000 0.000 . 1 . . . . 4 E CD . 16340 1 64 . 1 1 5 5 GLU CG C 13 36.879000 0.015 . 1 . . . . 4 E CG . 16340 1 65 . 1 1 5 5 GLU N N 15 117.911000 0.018 . 1 . . . . 4 E N . 16340 1 66 . 1 1 6 6 GLU H H 1 8.090000 0.005 . 1 . . . . 5 E H . 16340 1 67 . 1 1 6 6 GLU HA H 1 4.169000 0.012 . 1 . . . . 5 E HA . 16340 1 68 . 1 1 6 6 GLU HB2 H 1 2.087000 0.014 . 2 . . . . 5 E HB2 . 16340 1 69 . 1 1 6 6 GLU HB3 H 1 2.449000 0.008 . 2 . . . . 5 E HB3 . 16340 1 70 . 1 1 6 6 GLU HG2 H 1 2.313000 0.007 . 2 . . . . 5 E HG2 . 16340 1 71 . 1 1 6 6 GLU HG3 H 1 2.440000 0.024 . 2 . . . . 5 E HG3 . 16340 1 72 . 1 1 6 6 GLU C C 13 180.100000 0.012 . 1 . . . . 5 E C . 16340 1 73 . 1 1 6 6 GLU CA C 13 59.008000 0.018 . 1 . . . . 5 E CA . 16340 1 74 . 1 1 6 6 GLU CB C 13 30.347000 0.025 . 1 . . . . 5 E CB . 16340 1 75 . 1 1 6 6 GLU CD C 13 183.448000 0.000 . 1 . . . . 5 E CD . 16340 1 76 . 1 1 6 6 GLU CG C 13 37.520000 0.038 . 1 . . . . 5 E CG . 16340 1 77 . 1 1 6 6 GLU N N 15 122.065000 0.042 . 1 . . . . 5 E N . 16340 1 78 . 1 1 7 7 LEU H H 1 8.559000 0.007 . 1 . . . . 6 L H . 16340 1 79 . 1 1 7 7 LEU HA H 1 4.267000 0.009 . 1 . . . . 6 L HA . 16340 1 80 . 1 1 7 7 LEU HB2 H 1 1.717000 0.013 . 2 . . . . 6 L HB2 . 16340 1 81 . 1 1 7 7 LEU HB3 H 1 2.193000 0.010 . 2 . . . . 6 L HB3 . 16340 1 82 . 1 1 7 7 LEU HD11 H 1 0.956000 0.015 . 1 . . . . 6 L MD1 . 16340 1 83 . 1 1 7 7 LEU HD12 H 1 0.956000 0.015 . 1 . . . . 6 L MD1 . 16340 1 84 . 1 1 7 7 LEU HD13 H 1 0.956000 0.015 . 1 . . . . 6 L MD1 . 16340 1 85 . 1 1 7 7 LEU HD21 H 1 1.037000 0.005 . 1 . . . . 6 L MD2 . 16340 1 86 . 1 1 7 7 LEU HD22 H 1 1.037000 0.005 . 1 . . . . 6 L MD2 . 16340 1 87 . 1 1 7 7 LEU HD23 H 1 1.037000 0.005 . 1 . . . . 6 L MD2 . 16340 1 88 . 1 1 7 7 LEU HG H 1 1.899000 0.014 . 1 . . . . 6 L HG . 16340 1 89 . 1 1 7 7 LEU C C 13 178.465000 0.029 . 1 . . . . 6 L C . 16340 1 90 . 1 1 7 7 LEU CA C 13 58.081000 0.021 . 1 . . . . 6 L CA . 16340 1 91 . 1 1 7 7 LEU CB C 13 42.146000 0.040 . 1 . . . . 6 L CB . 16340 1 92 . 1 1 7 7 LEU CD1 C 13 25.852000 0.056 . 1 . . . . 6 L CD1 . 16340 1 93 . 1 1 7 7 LEU CD2 C 13 23.949000 0.046 . 1 . . . . 6 L CD2 . 16340 1 94 . 1 1 7 7 LEU CG C 13 27.421000 0.039 . 1 . . . . 6 L CG . 16340 1 95 . 1 1 7 7 LEU N N 15 120.340000 0.014 . 1 . . . . 6 L N . 16340 1 96 . 1 1 8 8 LYS H H 1 8.274000 0.004 . 1 . . . . 7 K H . 16340 1 97 . 1 1 8 8 LYS HA H 1 3.980000 0.009 . 1 . . . . 7 K HA . 16340 1 98 . 1 1 8 8 LYS HB2 H 1 1.799000 0.013 . 2 . . . . 7 K HB2 . 16340 1 99 . 1 1 8 8 LYS HB3 H 1 1.918000 0.014 . 2 . . . . 7 K HB3 . 16340 1 100 . 1 1 8 8 LYS HD2 H 1 1.349000 0.006 . 1 . . . . 7 K HD2 . 16340 1 101 . 1 1 8 8 LYS HD3 H 1 1.349000 0.006 . 1 . . . . 7 K HD3 . 16340 1 102 . 1 1 8 8 LYS HE2 H 1 2.615000 0.007 . 2 . . . . 7 K HE2 . 16340 1 103 . 1 1 8 8 LYS HE3 H 1 2.698000 0.026 . 2 . . . . 7 K HE3 . 16340 1 104 . 1 1 8 8 LYS HG2 H 1 0.806000 0.010 . 2 . . . . 7 K HG2 . 16340 1 105 . 1 1 8 8 LYS HG3 H 1 1.177000 0.012 . 2 . . . . 7 K HG3 . 16340 1 106 . 1 1 8 8 LYS C C 13 178.006000 0.025 . 1 . . . . 7 K C . 16340 1 107 . 1 1 8 8 LYS CA C 13 59.941000 0.047 . 1 . . . . 7 K CA . 16340 1 108 . 1 1 8 8 LYS CB C 13 32.293000 0.036 . 1 . . . . 7 K CB . 16340 1 109 . 1 1 8 8 LYS CD C 13 29.297000 0.004 . 1 . . . . 7 K CD . 16340 1 110 . 1 1 8 8 LYS CE C 13 41.964000 0.047 . 1 . . . . 7 K CE . 16340 1 111 . 1 1 8 8 LYS CG C 13 24.591000 0.038 . 1 . . . . 7 K CG . 16340 1 112 . 1 1 8 8 LYS N N 15 120.973000 0.008 . 1 . . . . 7 K N . 16340 1 113 . 1 1 8 8 LYS NZ N 15 32.248000 0.001 . 1 . . . . 7 K NZ . 16340 1 114 . 1 1 9 9 GLY H H 1 7.898000 0.004 . 1 . . . . 8 G H . 16340 1 115 . 1 1 9 9 GLY HA2 H 1 3.933000 0.007 . 1 . . . . 8 G HA2 . 16340 1 116 . 1 1 9 9 GLY HA3 H 1 3.933000 0.007 . 1 . . . . 8 G HA3 . 16340 1 117 . 1 1 9 9 GLY C C 13 177.188000 0.044 . 1 . . . . 8 G C . 16340 1 118 . 1 1 9 9 GLY CA C 13 47.161000 0.031 . 1 . . . . 8 G CA . 16340 1 119 . 1 1 9 9 GLY N N 15 105.310000 0.017 . 1 . . . . 8 G N . 16340 1 120 . 1 1 10 10 ILE H H 1 8.073000 0.008 . 1 . . . . 9 I H . 16340 1 121 . 1 1 10 10 ILE HA H 1 3.886000 0.011 . 1 . . . . 9 I HA . 16340 1 122 . 1 1 10 10 ILE HB H 1 2.209000 0.010 . 1 . . . . 9 I HB . 16340 1 123 . 1 1 10 10 ILE HD11 H 1 0.981000 0.005 . 1 . . . . 9 I MD . 16340 1 124 . 1 1 10 10 ILE HD12 H 1 0.981000 0.005 . 1 . . . . 9 I MD . 16340 1 125 . 1 1 10 10 ILE HD13 H 1 0.981000 0.005 . 1 . . . . 9 I MD . 16340 1 126 . 1 1 10 10 ILE HG12 H 1 1.217000 0.005 . 1 . . . . 9 I HG12 . 16340 1 127 . 1 1 10 10 ILE HG13 H 1 1.217000 0.005 . 1 . . . . 9 I HG13 . 16340 1 128 . 1 1 10 10 ILE HG21 H 1 1.179000 0.009 . 1 . . . . 9 I MG . 16340 1 129 . 1 1 10 10 ILE HG22 H 1 1.179000 0.009 . 1 . . . . 9 I MG . 16340 1 130 . 1 1 10 10 ILE HG23 H 1 1.179000 0.009 . 1 . . . . 9 I MG . 16340 1 131 . 1 1 10 10 ILE C C 13 176.751000 0.020 . 1 . . . . 9 I C . 16340 1 132 . 1 1 10 10 ILE CA C 13 65.539000 0.023 . 1 . . . . 9 I CA . 16340 1 133 . 1 1 10 10 ILE CB C 13 38.766000 0.046 . 1 . . . . 9 I CB . 16340 1 134 . 1 1 10 10 ILE CD1 C 13 14.152000 0.044 . 1 . . . . 9 I CD1 . 16340 1 135 . 1 1 10 10 ILE CG1 C 13 29.953000 0.023 . 1 . . . . 9 I CG1 . 16340 1 136 . 1 1 10 10 ILE CG2 C 13 17.722000 0.149 . 1 . . . . 9 I CG2 . 16340 1 137 . 1 1 10 10 ILE N N 15 122.821000 0.023 . 1 . . . . 9 I N . 16340 1 138 . 1 1 11 11 PHE H H 1 8.460000 0.004 . 1 . . . . 10 F H . 16340 1 139 . 1 1 11 11 PHE HA H 1 3.541000 0.021 . 1 . . . . 10 F HA . 16340 1 140 . 1 1 11 11 PHE HB2 H 1 2.678000 0.008 . 2 . . . . 10 F HB2 . 16340 1 141 . 1 1 11 11 PHE HB3 H 1 3.319000 0.014 . 2 . . . . 10 F HB3 . 16340 1 142 . 1 1 11 11 PHE HD1 H 1 6.358000 0.053 . 1 . . . . 10 F HD1 . 16340 1 143 . 1 1 11 11 PHE HD2 H 1 6.358000 0.053 . 1 . . . . 10 F HD2 . 16340 1 144 . 1 1 11 11 PHE HE1 H 1 7.126000 0.008 . 1 . . . . 10 F HE1 . 16340 1 145 . 1 1 11 11 PHE HE2 H 1 7.126000 0.008 . 1 . . . . 10 F HE2 . 16340 1 146 . 1 1 11 11 PHE HZ H 1 7.634000 0.009 . 1 . . . . 10 F HZ . 16340 1 147 . 1 1 11 11 PHE C C 13 176.538000 0.023 . 1 . . . . 10 F C . 16340 1 148 . 1 1 11 11 PHE CA C 13 62.961000 0.029 . 1 . . . . 10 F CA . 16340 1 149 . 1 1 11 11 PHE CB C 13 39.451000 0.034 . 1 . . . . 10 F CB . 16340 1 150 . 1 1 11 11 PHE CD1 C 13 131.431000 0.040 . 1 . . . . 10 F CD1 . 16340 1 151 . 1 1 11 11 PHE CD2 C 13 131.431000 0.040 . 1 . . . . 10 F CD2 . 16340 1 152 . 1 1 11 11 PHE CE1 C 13 131.474000 0.064 . 1 . . . . 10 F CE1 . 16340 1 153 . 1 1 11 11 PHE CE2 C 13 131.474000 0.064 . 1 . . . . 10 F CE2 . 16340 1 154 . 1 1 11 11 PHE CG C 13 137.933000 0.000 . 1 . . . . 10 F CG . 16340 1 155 . 1 1 11 11 PHE CZ C 13 130.467000 0.097 . 1 . . . . 10 F CZ . 16340 1 156 . 1 1 11 11 PHE N N 15 120.233000 0.012 . 1 . . . . 10 F N . 16340 1 157 . 1 1 12 12 GLU H H 1 8.559000 0.004 . 1 . . . . 11 E H . 16340 1 158 . 1 1 12 12 GLU HA H 1 3.763000 0.011 . 1 . . . . 11 E HA . 16340 1 159 . 1 1 12 12 GLU HB2 H 1 1.955000 0.010 . 2 . . . . 11 E HB2 . 16340 1 160 . 1 1 12 12 GLU HB3 H 1 2.112000 0.006 . 2 . . . . 11 E HB3 . 16340 1 161 . 1 1 12 12 GLU HG2 H 1 2.335000 0.015 . 2 . . . . 11 E HG2 . 16340 1 162 . 1 1 12 12 GLU HG3 H 1 2.687000 0.012 . 2 . . . . 11 E HG3 . 16340 1 163 . 1 1 12 12 GLU C C 13 179.195000 0.018 . 1 . . . . 11 E C . 16340 1 164 . 1 1 12 12 GLU CA C 13 59.169000 0.017 . 1 . . . . 11 E CA . 16340 1 165 . 1 1 12 12 GLU CB C 13 29.800000 0.043 . 1 . . . . 11 E CB . 16340 1 166 . 1 1 12 12 GLU CD C 13 183.051000 0.016 . 1 . . . . 11 E CD . 16340 1 167 . 1 1 12 12 GLU CG C 13 37.171000 0.028 . 1 . . . . 11 E CG . 16340 1 168 . 1 1 12 12 GLU N N 15 115.303000 0.053 . 1 . . . . 11 E N . 16340 1 169 . 1 1 13 13 LYS H H 1 7.725000 0.006 . 1 . . . . 12 K H . 16340 1 170 . 1 1 13 13 LYS HA H 1 3.863000 0.009 . 1 . . . . 12 K HA . 16340 1 171 . 1 1 13 13 LYS HB2 H 1 1.738000 0.000 . 2 . . . . 12 K HB2 . 16340 1 172 . 1 1 13 13 LYS HB3 H 1 1.784000 0.008 . 2 . . . . 12 K HB3 . 16340 1 173 . 1 1 13 13 LYS HD2 H 1 1.455000 0.013 . 1 . . . . 12 K HD2 . 16340 1 174 . 1 1 13 13 LYS HD3 H 1 1.455000 0.013 . 1 . . . . 12 K HD3 . 16340 1 175 . 1 1 13 13 LYS HE2 H 1 2.732000 0.015 . 1 . . . . 12 K HE2 . 16340 1 176 . 1 1 13 13 LYS HE3 H 1 2.732000 0.015 . 1 . . . . 12 K HE3 . 16340 1 177 . 1 1 13 13 LYS HG2 H 1 0.564000 0.012 . 2 . . . . 12 K HG2 . 16340 1 178 . 1 1 13 13 LYS HG3 H 1 1.107000 0.009 . 2 . . . . 12 K HG3 . 16340 1 179 . 1 1 13 13 LYS C C 13 178.174000 0.012 . 1 . . . . 12 K C . 16340 1 180 . 1 1 13 13 LYS CA C 13 58.928000 0.024 . 1 . . . . 12 K CA . 16340 1 181 . 1 1 13 13 LYS CB C 13 32.306000 0.043 . 1 . . . . 12 K CB . 16340 1 182 . 1 1 13 13 LYS CD C 13 29.583000 0.032 . 1 . . . . 12 K CD . 16340 1 183 . 1 1 13 13 LYS CE C 13 42.038000 0.029 . 1 . . . . 12 K CE . 16340 1 184 . 1 1 13 13 LYS CG C 13 24.225000 0.034 . 1 . . . . 12 K CG . 16340 1 185 . 1 1 13 13 LYS N N 15 119.035000 0.027 . 1 . . . . 12 K N . 16340 1 186 . 1 1 13 13 LYS NZ N 15 32.963000 0.000 . 1 . . . . 12 K NZ . 16340 1 187 . 1 1 14 14 TYR H H 1 7.269000 0.022 . 1 . . . . 13 Y H . 16340 1 188 . 1 1 14 14 TYR HA H 1 4.011000 0.011 . 1 . . . . 13 Y HA . 16340 1 189 . 1 1 14 14 TYR HB2 H 1 2.440000 0.007 . 2 . . . . 13 Y HB2 . 16340 1 190 . 1 1 14 14 TYR HB3 H 1 2.811000 0.005 . 2 . . . . 13 Y HB3 . 16340 1 191 . 1 1 14 14 TYR HD1 H 1 7.442000 0.004 . 1 . . . . 13 Y HD1 . 16340 1 192 . 1 1 14 14 TYR HD2 H 1 7.442000 0.004 . 1 . . . . 13 Y HD2 . 16340 1 193 . 1 1 14 14 TYR HE1 H 1 6.748000 0.005 . 1 . . . . 13 Y HE1 . 16340 1 194 . 1 1 14 14 TYR HE2 H 1 6.748000 0.005 . 1 . . . . 13 Y HE2 . 16340 1 195 . 1 1 14 14 TYR C C 13 176.422000 0.020 . 1 . . . . 13 Y C . 16340 1 196 . 1 1 14 14 TYR CA C 13 61.381000 0.072 . 1 . . . . 13 Y CA . 16340 1 197 . 1 1 14 14 TYR CB C 13 39.037000 0.029 . 1 . . . . 13 Y CB . 16340 1 198 . 1 1 14 14 TYR CD1 C 13 133.585000 0.021 . 1 . . . . 13 Y CD1 . 16340 1 199 . 1 1 14 14 TYR CD2 C 13 133.585000 0.021 . 1 . . . . 13 Y CD2 . 16340 1 200 . 1 1 14 14 TYR CE1 C 13 117.580000 0.022 . 1 . . . . 13 Y CE1 . 16340 1 201 . 1 1 14 14 TYR CE2 C 13 117.580000 0.022 . 1 . . . . 13 Y CE2 . 16340 1 202 . 1 1 14 14 TYR CG C 13 130.793000 0.005 . 1 . . . . 13 Y CG . 16340 1 203 . 1 1 14 14 TYR CZ C 13 158.505000 0.010 . 1 . . . . 13 Y CZ . 16340 1 204 . 1 1 14 14 TYR N N 15 115.056000 0.010 . 1 . . . . 13 Y N . 16340 1 205 . 1 1 15 15 ALA H H 1 8.331000 0.004 . 1 . . . . 14 A H . 16340 1 206 . 1 1 15 15 ALA HA H 1 3.831000 0.009 . 1 . . . . 14 A HA . 16340 1 207 . 1 1 15 15 ALA HB1 H 1 0.442000 0.007 . 1 . . . . 14 A MB . 16340 1 208 . 1 1 15 15 ALA HB2 H 1 0.442000 0.007 . 1 . . . . 14 A MB . 16340 1 209 . 1 1 15 15 ALA HB3 H 1 0.442000 0.007 . 1 . . . . 14 A MB . 16340 1 210 . 1 1 15 15 ALA C C 13 179.021000 0.010 . 1 . . . . 14 A C . 16340 1 211 . 1 1 15 15 ALA CA C 13 54.113000 0.014 . 1 . . . . 14 A CA . 16340 1 212 . 1 1 15 15 ALA CB C 13 17.493000 0.042 . 1 . . . . 14 A CB . 16340 1 213 . 1 1 15 15 ALA N N 15 119.267000 0.030 . 1 . . . . 14 A N . 16340 1 214 . 1 1 16 16 ALA H H 1 6.893000 0.009 . 1 . . . . 15 A H . 16340 1 215 . 1 1 16 16 ALA HA H 1 4.317000 0.009 . 1 . . . . 15 A HA . 16340 1 216 . 1 1 16 16 ALA HB1 H 1 1.431000 0.007 . 1 . . . . 15 A MB . 16340 1 217 . 1 1 16 16 ALA HB2 H 1 1.431000 0.007 . 1 . . . . 15 A MB . 16340 1 218 . 1 1 16 16 ALA HB3 H 1 1.431000 0.007 . 1 . . . . 15 A MB . 16340 1 219 . 1 1 16 16 ALA C C 13 177.650000 0.013 . 1 . . . . 15 A C . 16340 1 220 . 1 1 16 16 ALA CA C 13 52.664000 0.037 . 1 . . . . 15 A CA . 16340 1 221 . 1 1 16 16 ALA CB C 13 19.107000 0.041 . 1 . . . . 15 A CB . 16340 1 222 . 1 1 16 16 ALA N N 15 116.991000 0.040 . 1 . . . . 15 A N . 16340 1 223 . 1 1 17 17 LYS H H 1 7.166000 0.009 . 1 . . . . 16 K H . 16340 1 224 . 1 1 17 17 LYS HA H 1 3.866000 0.010 . 1 . . . . 16 K HA . 16340 1 225 . 1 1 17 17 LYS HB2 H 1 1.979000 0.009 . 2 . . . . 16 K HB2 . 16340 1 226 . 1 1 17 17 LYS HB3 H 1 2.149000 0.014 . 2 . . . . 16 K HB3 . 16340 1 227 . 1 1 17 17 LYS HD2 H 1 1.668000 0.028 . 2 . . . . 16 K HD2 . 16340 1 228 . 1 1 17 17 LYS HD3 H 1 1.729000 0.009 . 2 . . . . 16 K HD3 . 16340 1 229 . 1 1 17 17 LYS HE2 H 1 2.763000 0.012 . 2 . . . . 16 K HE2 . 16340 1 230 . 1 1 17 17 LYS HE3 H 1 2.986000 0.039 . 2 . . . . 16 K HE3 . 16340 1 231 . 1 1 17 17 LYS HG2 H 1 1.525000 0.031 . 2 . . . . 16 K HG2 . 16340 1 232 . 1 1 17 17 LYS HG3 H 1 1.583000 0.009 . 2 . . . . 16 K HG3 . 16340 1 233 . 1 1 17 17 LYS C C 13 177.208000 0.042 . 1 . . . . 16 K C . 16340 1 234 . 1 1 17 17 LYS CA C 13 60.162000 0.016 . 1 . . . . 16 K CA . 16340 1 235 . 1 1 17 17 LYS CB C 13 32.722000 0.039 . 1 . . . . 16 K CB . 16340 1 236 . 1 1 17 17 LYS CD C 13 28.968000 0.016 . 1 . . . . 16 K CD . 16340 1 237 . 1 1 17 17 LYS CE C 13 42.076000 0.071 . 1 . . . . 16 K CE . 16340 1 238 . 1 1 17 17 LYS CG C 13 25.230000 0.052 . 1 . . . . 16 K CG . 16340 1 239 . 1 1 17 17 LYS N N 15 120.137000 0.020 . 1 . . . . 16 K N . 16340 1 240 . 1 1 17 17 LYS NZ N 15 31.528000 0.001 . 1 . . . . 16 K NZ . 16340 1 241 . 1 1 18 18 GLU H H 1 9.720000 0.002 . 1 . . . . 17 E H . 16340 1 242 . 1 1 18 18 GLU HA H 1 4.736000 0.010 . 1 . . . . 17 E HA . 16340 1 243 . 1 1 18 18 GLU HB2 H 1 1.909000 0.008 . 2 . . . . 17 E HB2 . 16340 1 244 . 1 1 18 18 GLU HB3 H 1 2.200000 0.013 . 2 . . . . 17 E HB3 . 16340 1 245 . 1 1 18 18 GLU HG2 H 1 1.963000 0.012 . 2 . . . . 17 E HG2 . 16340 1 246 . 1 1 18 18 GLU HG3 H 1 2.232000 0.001 . 2 . . . . 17 E HG3 . 16340 1 247 . 1 1 18 18 GLU C C 13 176.183000 0.026 . 1 . . . . 17 E C . 16340 1 248 . 1 1 18 18 GLU CA C 13 54.107000 0.007 . 1 . . . . 17 E CA . 16340 1 249 . 1 1 18 18 GLU CB C 13 33.279000 0.034 . 1 . . . . 17 E CB . 16340 1 250 . 1 1 18 18 GLU CD C 13 183.934000 0.000 . 1 . . . . 17 E CD . 16340 1 251 . 1 1 18 18 GLU CG C 13 34.847000 0.029 . 1 . . . . 17 E CG . 16340 1 252 . 1 1 18 18 GLU N N 15 116.124000 0.015 . 1 . . . . 17 E N . 16340 1 253 . 1 1 19 19 GLY H H 1 8.999000 0.006 . 1 . . . . 18 G H . 16340 1 254 . 1 1 19 19 GLY HA2 H 1 3.660000 0.009 . 2 . . . . 18 G HA2 . 16340 1 255 . 1 1 19 19 GLY HA3 H 1 3.975000 0.011 . 2 . . . . 18 G HA3 . 16340 1 256 . 1 1 19 19 GLY C C 13 174.097000 0.007 . 1 . . . . 18 G C . 16340 1 257 . 1 1 19 19 GLY CA C 13 46.138000 0.052 . 1 . . . . 18 G CA . 16340 1 258 . 1 1 19 19 GLY N N 15 113.173000 0.020 . 1 . . . . 18 G N . 16340 1 259 . 1 1 20 20 ASP H H 1 8.348000 0.012 . 1 . . . . 19 D H . 16340 1 260 . 1 1 20 20 ASP HA H 1 4.700000 0.025 . 1 . . . . 19 D HA . 16340 1 261 . 1 1 20 20 ASP HB2 H 1 2.644000 0.015 . 2 . . . . 19 D HB2 . 16340 1 262 . 1 1 20 20 ASP HB3 H 1 2.874000 0.012 . 2 . . . . 19 D HB3 . 16340 1 263 . 1 1 20 20 ASP C C 13 177.214000 0.000 . 1 . . . . 19 D C . 16340 1 264 . 1 1 20 20 ASP CA C 13 52.095000 0.000 . 1 . . . . 19 D CA . 16340 1 265 . 1 1 20 20 ASP CB C 13 41.369000 0.059 . 1 . . . . 19 D CB . 16340 1 266 . 1 1 20 20 ASP CG C 13 179.663000 0.007 . 1 . . . . 19 D CG . 16340 1 267 . 1 1 20 20 ASP N N 15 127.983000 0.008 . 1 . . . . 19 D N . 16340 1 268 . 1 1 21 21 PRO HA H 1 4.802000 0.007 . 1 . . . . 20 P HA . 16340 1 269 . 1 1 21 21 PRO HB2 H 1 2.034000 0.014 . 2 . . . . 20 P HB2 . 16340 1 270 . 1 1 21 21 PRO HB3 H 1 2.233000 0.006 . 2 . . . . 20 P HB3 . 16340 1 271 . 1 1 21 21 PRO HD2 H 1 4.005000 0.003 . 1 . . . . 20 P HD2 . 16340 1 272 . 1 1 21 21 PRO HD3 H 1 4.005000 0.003 . 1 . . . . 20 P HD3 . 16340 1 273 . 1 1 21 21 PRO HG2 H 1 1.886000 0.008 . 2 . . . . 20 P HG2 . 16340 1 274 . 1 1 21 21 PRO HG3 H 1 2.068000 0.016 . 2 . . . . 20 P HG3 . 16340 1 275 . 1 1 21 21 PRO C C 13 174.718000 0.023 . 1 . . . . 20 P C . 16340 1 276 . 1 1 21 21 PRO CA C 13 64.070000 0.009 . 1 . . . . 20 P CA . 16340 1 277 . 1 1 21 21 PRO CB C 13 31.371000 0.040 . 1 . . . . 20 P CB . 16340 1 278 . 1 1 21 21 PRO CD C 13 51.230000 0.042 . 1 . . . . 20 P CD . 16340 1 279 . 1 1 21 21 PRO CG C 13 26.527000 0.067 . 1 . . . . 20 P CG . 16340 1 280 . 1 1 21 21 PRO N N 15 136.008000 0.000 . 1 . . . . 20 P N . 16340 1 281 . 1 1 22 22 ASN H H 1 9.027000 0.006 . 1 . . . . 21 N H . 16340 1 282 . 1 1 22 22 ASN HA H 1 4.955000 0.010 . 1 . . . . 21 N HA . 16340 1 283 . 1 1 22 22 ASN HB2 H 1 2.699000 0.009 . 2 . . . . 21 N HB2 . 16340 1 284 . 1 1 22 22 ASN HB3 H 1 3.017000 0.009 . 2 . . . . 21 N HB3 . 16340 1 285 . 1 1 22 22 ASN HD21 H 1 6.955000 0.000 . 2 . . . . 21 N HD21 . 16340 1 286 . 1 1 22 22 ASN HD22 H 1 7.942000 0.001 . 2 . . . . 21 N HD22 . 16340 1 287 . 1 1 22 22 ASN C C 13 174.104000 0.025 . 1 . . . . 21 N C . 16340 1 288 . 1 1 22 22 ASN CA C 13 52.347000 0.043 . 1 . . . . 21 N CA . 16340 1 289 . 1 1 22 22 ASN CB C 13 40.726000 0.033 . 1 . . . . 21 N CB . 16340 1 290 . 1 1 22 22 ASN CG C 13 177.750000 0.042 . 1 . . . . 21 N CG . 16340 1 291 . 1 1 22 22 ASN N N 15 114.807000 0.019 . 1 . . . . 21 N N . 16340 1 292 . 1 1 22 22 ASN ND2 N 15 114.671000 0.021 . 1 . . . . 21 N ND2 . 16340 1 293 . 1 1 23 23 GLN H H 1 7.238000 0.009 . 1 . . . . 22 Q H . 16340 1 294 . 1 1 23 23 GLN HA H 1 5.127000 0.008 . 1 . . . . 22 Q HA . 16340 1 295 . 1 1 23 23 GLN HB2 H 1 1.859000 0.010 . 2 . . . . 22 Q HB2 . 16340 1 296 . 1 1 23 23 GLN HB3 H 1 2.141000 0.010 . 2 . . . . 22 Q HB3 . 16340 1 297 . 1 1 23 23 GLN HE21 H 1 6.569000 0.003 . 2 . . . . 22 Q HE21 . 16340 1 298 . 1 1 23 23 GLN HE22 H 1 7.472000 0.002 . 2 . . . . 22 Q HE22 . 16340 1 299 . 1 1 23 23 GLN HG2 H 1 2.016000 0.012 . 2 . . . . 22 Q HG2 . 16340 1 300 . 1 1 23 23 GLN HG3 H 1 2.283000 0.021 . 2 . . . . 22 Q HG3 . 16340 1 301 . 1 1 23 23 GLN C C 13 174.136000 0.018 . 1 . . . . 22 Q C . 16340 1 302 . 1 1 23 23 GLN CA C 13 55.125000 0.032 . 1 . . . . 22 Q CA . 16340 1 303 . 1 1 23 23 GLN CB C 13 33.771000 0.022 . 1 . . . . 22 Q CB . 16340 1 304 . 1 1 23 23 GLN CD C 13 178.653000 0.000 . 1 . . . . 22 Q CD . 16340 1 305 . 1 1 23 23 GLN CG C 13 36.070000 0.023 . 1 . . . . 22 Q CG . 16340 1 306 . 1 1 23 23 GLN N N 15 114.235000 0.029 . 1 . . . . 22 Q N . 16340 1 307 . 1 1 23 23 GLN NE2 N 15 109.865000 0.028 . 1 . . . . 22 Q NE2 . 16340 1 308 . 1 1 24 24 LEU H H 1 9.559000 0.008 . 1 . . . . 23 L H . 16340 1 309 . 1 1 24 24 LEU HA H 1 5.485000 0.006 . 1 . . . . 23 L HA . 16340 1 310 . 1 1 24 24 LEU HB2 H 1 1.611000 0.005 . 2 . . . . 23 L HB2 . 16340 1 311 . 1 1 24 24 LEU HB3 H 1 2.030000 0.006 . 2 . . . . 23 L HB3 . 16340 1 312 . 1 1 24 24 LEU HD11 H 1 0.726000 0.012 . 1 . . . . 23 L MD1 . 16340 1 313 . 1 1 24 24 LEU HD12 H 1 0.726000 0.012 . 1 . . . . 23 L MD1 . 16340 1 314 . 1 1 24 24 LEU HD13 H 1 0.726000 0.012 . 1 . . . . 23 L MD1 . 16340 1 315 . 1 1 24 24 LEU HD21 H 1 0.395000 0.010 . 1 . . . . 23 L MD2 . 16340 1 316 . 1 1 24 24 LEU HD22 H 1 0.395000 0.010 . 1 . . . . 23 L MD2 . 16340 1 317 . 1 1 24 24 LEU HD23 H 1 0.395000 0.010 . 1 . . . . 23 L MD2 . 16340 1 318 . 1 1 24 24 LEU HG H 1 1.322000 0.004 . 1 . . . . 23 L HG . 16340 1 319 . 1 1 24 24 LEU C C 13 176.660000 0.022 . 1 . . . . 23 L C . 16340 1 320 . 1 1 24 24 LEU CA C 13 53.247000 0.056 . 1 . . . . 23 L CA . 16340 1 321 . 1 1 24 24 LEU CB C 13 44.553000 0.025 . 1 . . . . 23 L CB . 16340 1 322 . 1 1 24 24 LEU CD1 C 13 28.751000 0.027 . 1 . . . . 23 L CD1 . 16340 1 323 . 1 1 24 24 LEU CD2 C 13 24.406000 0.041 . 1 . . . . 23 L CD2 . 16340 1 324 . 1 1 24 24 LEU CG C 13 25.685000 0.048 . 1 . . . . 23 L CG . 16340 1 325 . 1 1 24 24 LEU N N 15 125.669000 0.017 . 1 . . . . 23 L N . 16340 1 326 . 1 1 25 25 SER H H 1 10.082000 0.004 . 1 . . . . 24 S H . 16340 1 327 . 1 1 25 25 SER HA H 1 4.849000 0.012 . 1 . . . . 24 S HA . 16340 1 328 . 1 1 25 25 SER HB2 H 1 4.187000 0.006 . 2 . . . . 24 S HB2 . 16340 1 329 . 1 1 25 25 SER HB3 H 1 4.369000 0.008 . 2 . . . . 24 S HB3 . 16340 1 330 . 1 1 25 25 SER C C 13 175.349000 0.031 . 1 . . . . 24 S C . 16340 1 331 . 1 1 25 25 SER CA C 13 56.269000 0.016 . 1 . . . . 24 S CA . 16340 1 332 . 1 1 25 25 SER CB C 13 65.757000 0.018 . 1 . . . . 24 S CB . 16340 1 333 . 1 1 25 25 SER N N 15 121.202000 0.024 . 1 . . . . 24 S N . 16340 1 334 . 1 1 26 26 LYS H H 1 8.741000 0.004 . 1 . . . . 25 K H . 16340 1 335 . 1 1 26 26 LYS HA H 1 3.484000 0.007 . 1 . . . . 25 K HA . 16340 1 336 . 1 1 26 26 LYS HB2 H 1 0.468000 0.003 . 2 . . . . 25 K HB2 . 16340 1 337 . 1 1 26 26 LYS HB3 H 1 1.323000 0.004 . 2 . . . . 25 K HB3 . 16340 1 338 . 1 1 26 26 LYS HD2 H 1 1.375000 0.015 . 2 . . . . 25 K HD2 . 16340 1 339 . 1 1 26 26 LYS HD3 H 1 1.393000 0.012 . 2 . . . . 25 K HD3 . 16340 1 340 . 1 1 26 26 LYS HE2 H 1 2.567000 0.020 . 2 . . . . 25 K HE2 . 16340 1 341 . 1 1 26 26 LYS HE3 H 1 2.588000 0.030 . 2 . . . . 25 K HE3 . 16340 1 342 . 1 1 26 26 LYS HG2 H 1 0.655000 0.008 . 2 . . . . 25 K HG2 . 16340 1 343 . 1 1 26 26 LYS HG3 H 1 1.055000 0.007 . 2 . . . . 25 K HG3 . 16340 1 344 . 1 1 26 26 LYS C C 13 178.136000 0.013 . 1 . . . . 25 K C . 16340 1 345 . 1 1 26 26 LYS CA C 13 61.443000 0.035 . 1 . . . . 25 K CA . 16340 1 346 . 1 1 26 26 LYS CB C 13 30.998000 0.026 . 1 . . . . 25 K CB . 16340 1 347 . 1 1 26 26 LYS CD C 13 29.242000 0.010 . 1 . . . . 25 K CD . 16340 1 348 . 1 1 26 26 LYS CE C 13 41.704000 0.092 . 1 . . . . 25 K CE . 16340 1 349 . 1 1 26 26 LYS CG C 13 25.057000 0.029 . 1 . . . . 25 K CG . 16340 1 350 . 1 1 26 26 LYS N N 15 122.098000 0.017 . 1 . . . . 25 K N . 16340 1 351 . 1 1 26 26 LYS NZ N 15 33.086000 0.000 . 1 . . . . 25 K NZ . 16340 1 352 . 1 1 27 27 GLU H H 1 8.015000 0.004 . 1 . . . . 26 E H . 16340 1 353 . 1 1 27 27 GLU HA H 1 3.975000 0.013 . 1 . . . . 26 E HA . 16340 1 354 . 1 1 27 27 GLU HB2 H 1 1.909000 0.012 . 2 . . . . 26 E HB2 . 16340 1 355 . 1 1 27 27 GLU HB3 H 1 1.986000 0.009 . 2 . . . . 26 E HB3 . 16340 1 356 . 1 1 27 27 GLU HG2 H 1 2.260000 0.010 . 2 . . . . 26 E HG2 . 16340 1 357 . 1 1 27 27 GLU HG3 H 1 2.299000 0.034 . 2 . . . . 26 E HG3 . 16340 1 358 . 1 1 27 27 GLU C C 13 179.762000 0.014 . 1 . . . . 26 E C . 16340 1 359 . 1 1 27 27 GLU CA C 13 59.063000 0.014 . 1 . . . . 26 E CA . 16340 1 360 . 1 1 27 27 GLU CB C 13 29.447000 0.030 . 1 . . . . 26 E CB . 16340 1 361 . 1 1 27 27 GLU CD C 13 183.431000 0.018 . 1 . . . . 26 E CD . 16340 1 362 . 1 1 27 27 GLU CG C 13 35.841000 0.016 . 1 . . . . 26 E CG . 16340 1 363 . 1 1 27 27 GLU N N 15 117.248000 0.024 . 1 . . . . 26 E N . 16340 1 364 . 1 1 28 28 GLU H H 1 7.762000 0.003 . 1 . . . . 27 E H . 16340 1 365 . 1 1 28 28 GLU HA H 1 3.984000 0.007 . 1 . . . . 27 E HA . 16340 1 366 . 1 1 28 28 GLU HB2 H 1 1.882000 0.009 . 2 . . . . 27 E HB2 . 16340 1 367 . 1 1 28 28 GLU HB3 H 1 2.312000 0.003 . 2 . . . . 27 E HB3 . 16340 1 368 . 1 1 28 28 GLU HG2 H 1 2.370000 0.008 . 2 . . . . 27 E HG2 . 16340 1 369 . 1 1 28 28 GLU HG3 H 1 2.420000 0.027 . 2 . . . . 27 E HG3 . 16340 1 370 . 1 1 28 28 GLU C C 13 178.984000 0.013 . 1 . . . . 27 E C . 16340 1 371 . 1 1 28 28 GLU CA C 13 59.401000 0.052 . 1 . . . . 27 E CA . 16340 1 372 . 1 1 28 28 GLU CB C 13 30.514000 0.038 . 1 . . . . 27 E CB . 16340 1 373 . 1 1 28 28 GLU CD C 13 185.194000 0.031 . 1 . . . . 27 E CD . 16340 1 374 . 1 1 28 28 GLU CG C 13 37.018000 0.032 . 1 . . . . 27 E CG . 16340 1 375 . 1 1 28 28 GLU N N 15 120.152000 0.056 . 1 . . . . 27 E N . 16340 1 376 . 1 1 29 29 LEU H H 1 8.795000 0.004 . 1 . . . . 28 L H . 16340 1 377 . 1 1 29 29 LEU HA H 1 4.083000 0.010 . 1 . . . . 28 L HA . 16340 1 378 . 1 1 29 29 LEU HB2 H 1 1.573000 0.010 . 2 . . . . 28 L HB2 . 16340 1 379 . 1 1 29 29 LEU HB3 H 1 2.325000 0.008 . 2 . . . . 28 L HB3 . 16340 1 380 . 1 1 29 29 LEU HD11 H 1 1.081000 0.022 . 1 . . . . 28 L MD1 . 16340 1 381 . 1 1 29 29 LEU HD12 H 1 1.081000 0.022 . 1 . . . . 28 L MD1 . 16340 1 382 . 1 1 29 29 LEU HD13 H 1 1.081000 0.022 . 1 . . . . 28 L MD1 . 16340 1 383 . 1 1 29 29 LEU HD21 H 1 1.131000 0.004 . 1 . . . . 28 L MD2 . 16340 1 384 . 1 1 29 29 LEU HD22 H 1 1.131000 0.004 . 1 . . . . 28 L MD2 . 16340 1 385 . 1 1 29 29 LEU HD23 H 1 1.131000 0.004 . 1 . . . . 28 L MD2 . 16340 1 386 . 1 1 29 29 LEU HG H 1 1.732000 0.009 . 1 . . . . 28 L HG . 16340 1 387 . 1 1 29 29 LEU C C 13 177.677000 0.035 . 1 . . . . 28 L C . 16340 1 388 . 1 1 29 29 LEU CA C 13 57.816000 0.023 . 1 . . . . 28 L CA . 16340 1 389 . 1 1 29 29 LEU CB C 13 40.918000 0.054 . 1 . . . . 28 L CB . 16340 1 390 . 1 1 29 29 LEU CD1 C 13 23.563000 0.016 . 1 . . . . 28 L CD1 . 16340 1 391 . 1 1 29 29 LEU CD2 C 13 27.625000 0.004 . 1 . . . . 28 L CD2 . 16340 1 392 . 1 1 29 29 LEU CG C 13 27.488000 0.055 . 1 . . . . 28 L CG . 16340 1 393 . 1 1 29 29 LEU N N 15 119.252000 0.008 . 1 . . . . 28 L N . 16340 1 394 . 1 1 30 30 LYS H H 1 8.427000 0.004 . 1 . . . . 29 K H . 16340 1 395 . 1 1 30 30 LYS HA H 1 3.648000 0.011 . 1 . . . . 29 K HA . 16340 1 396 . 1 1 30 30 LYS HB2 H 1 1.901000 0.006 . 2 . . . . 29 K HB2 . 16340 1 397 . 1 1 30 30 LYS HB3 H 1 2.087000 0.011 . 2 . . . . 29 K HB3 . 16340 1 398 . 1 1 30 30 LYS HD2 H 1 1.645000 0.002 . 1 . . . . 29 K HD2 . 16340 1 399 . 1 1 30 30 LYS HD3 H 1 1.645000 0.002 . 1 . . . . 29 K HD3 . 16340 1 400 . 1 1 30 30 LYS HE2 H 1 2.825000 0.006 . 2 . . . . 29 K HE2 . 16340 1 401 . 1 1 30 30 LYS HE3 H 1 2.866000 0.008 . 2 . . . . 29 K HE3 . 16340 1 402 . 1 1 30 30 LYS HG2 H 1 1.192000 0.010 . 2 . . . . 29 K HG2 . 16340 1 403 . 1 1 30 30 LYS HG3 H 1 1.350000 0.009 . 2 . . . . 29 K HG3 . 16340 1 404 . 1 1 30 30 LYS C C 13 177.696000 0.023 . 1 . . . . 29 K C . 16340 1 405 . 1 1 30 30 LYS CA C 13 60.659000 0.017 . 1 . . . . 29 K CA . 16340 1 406 . 1 1 30 30 LYS CB C 13 32.029000 0.027 . 1 . . . . 29 K CB . 16340 1 407 . 1 1 30 30 LYS CD C 13 29.545000 0.018 . 1 . . . . 29 K CD . 16340 1 408 . 1 1 30 30 LYS CE C 13 41.862000 0.041 . 1 . . . . 29 K CE . 16340 1 409 . 1 1 30 30 LYS CG C 13 24.349000 0.044 . 1 . . . . 29 K CG . 16340 1 410 . 1 1 30 30 LYS N N 15 119.906000 0.023 . 1 . . . . 29 K N . 16340 1 411 . 1 1 30 30 LYS NZ N 15 33.419000 0.003 . 1 . . . . 29 K NZ . 16340 1 412 . 1 1 31 31 LEU H H 1 7.630000 0.006 . 1 . . . . 30 L H . 16340 1 413 . 1 1 31 31 LEU HA H 1 4.042000 0.013 . 1 . . . . 30 L HA . 16340 1 414 . 1 1 31 31 LEU HB2 H 1 1.759000 0.004 . 2 . . . . 30 L HB2 . 16340 1 415 . 1 1 31 31 LEU HB3 H 1 1.874000 0.015 . 2 . . . . 30 L HB3 . 16340 1 416 . 1 1 31 31 LEU HD11 H 1 0.996000 0.026 . 1 . . . . 30 L MD1 . 16340 1 417 . 1 1 31 31 LEU HD12 H 1 0.996000 0.026 . 1 . . . . 30 L MD1 . 16340 1 418 . 1 1 31 31 LEU HD13 H 1 0.996000 0.026 . 1 . . . . 30 L MD1 . 16340 1 419 . 1 1 31 31 LEU HD21 H 1 0.995000 0.012 . 1 . . . . 30 L MD2 . 16340 1 420 . 1 1 31 31 LEU HD22 H 1 0.995000 0.012 . 1 . . . . 30 L MD2 . 16340 1 421 . 1 1 31 31 LEU HD23 H 1 0.995000 0.012 . 1 . . . . 30 L MD2 . 16340 1 422 . 1 1 31 31 LEU HG H 1 0.973000 0.014 . 1 . . . . 30 L HG . 16340 1 423 . 1 1 31 31 LEU C C 13 179.045000 0.014 . 1 . . . . 30 L C . 16340 1 424 . 1 1 31 31 LEU CA C 13 57.728000 0.009 . 1 . . . . 30 L CA . 16340 1 425 . 1 1 31 31 LEU CB C 13 42.009000 0.081 . 1 . . . . 30 L CB . 16340 1 426 . 1 1 31 31 LEU CD1 C 13 24.132000 0.047 . 1 . . . . 30 L CD1 . 16340 1 427 . 1 1 31 31 LEU CD2 C 13 23.851000 0.007 . 1 . . . . 30 L CD2 . 16340 1 428 . 1 1 31 31 LEU CG C 13 26.880000 0.024 . 1 . . . . 30 L CG . 16340 1 429 . 1 1 31 31 LEU N N 15 118.283000 0.007 . 1 . . . . 30 L N . 16340 1 430 . 1 1 32 32 LEU H H 1 8.164000 0.003 . 1 . . . . 31 L H . 16340 1 431 . 1 1 32 32 LEU HA H 1 2.352000 0.015 . 1 . . . . 31 L HA . 16340 1 432 . 1 1 32 32 LEU HB2 H 1 1.201000 0.007 . 2 . . . . 31 L HB2 . 16340 1 433 . 1 1 32 32 LEU HB3 H 1 1.754000 0.006 . 2 . . . . 31 L HB3 . 16340 1 434 . 1 1 32 32 LEU HD11 H 1 0.805000 0.003 . 1 . . . . 31 L MD1 . 16340 1 435 . 1 1 32 32 LEU HD12 H 1 0.805000 0.003 . 1 . . . . 31 L MD1 . 16340 1 436 . 1 1 32 32 LEU HD13 H 1 0.805000 0.003 . 1 . . . . 31 L MD1 . 16340 1 437 . 1 1 32 32 LEU HD21 H 1 0.942000 0.005 . 1 . . . . 31 L MD2 . 16340 1 438 . 1 1 32 32 LEU HD22 H 1 0.942000 0.005 . 1 . . . . 31 L MD2 . 16340 1 439 . 1 1 32 32 LEU HD23 H 1 0.942000 0.005 . 1 . . . . 31 L MD2 . 16340 1 440 . 1 1 32 32 LEU HG H 1 1.237000 0.006 . 1 . . . . 31 L HG . 16340 1 441 . 1 1 32 32 LEU C C 13 179.421000 0.013 . 1 . . . . 31 L C . 16340 1 442 . 1 1 32 32 LEU CA C 13 59.073000 0.025 . 1 . . . . 31 L CA . 16340 1 443 . 1 1 32 32 LEU CB C 13 42.552000 0.060 . 1 . . . . 31 L CB . 16340 1 444 . 1 1 32 32 LEU CD1 C 13 28.581000 0.019 . 1 . . . . 31 L CD1 . 16340 1 445 . 1 1 32 32 LEU CD2 C 13 24.567000 0.057 . 1 . . . . 31 L CD2 . 16340 1 446 . 1 1 32 32 LEU CG C 13 28.051000 0.043 . 1 . . . . 31 L CG . 16340 1 447 . 1 1 32 32 LEU N N 15 124.197000 0.016 . 1 . . . . 31 L N . 16340 1 448 . 1 1 33 33 LEU H H 1 8.858000 0.005 . 1 . . . . 32 L H . 16340 1 449 . 1 1 33 33 LEU HA H 1 3.856000 0.012 . 1 . . . . 32 L HA . 16340 1 450 . 1 1 33 33 LEU HB2 H 1 1.375000 0.008 . 2 . . . . 32 L HB2 . 16340 1 451 . 1 1 33 33 LEU HB3 H 1 1.964000 0.006 . 2 . . . . 32 L HB3 . 16340 1 452 . 1 1 33 33 LEU HD11 H 1 0.806000 0.020 . 1 . . . . 32 L MD1 . 16340 1 453 . 1 1 33 33 LEU HD12 H 1 0.806000 0.020 . 1 . . . . 32 L MD1 . 16340 1 454 . 1 1 33 33 LEU HD13 H 1 0.806000 0.020 . 1 . . . . 32 L MD1 . 16340 1 455 . 1 1 33 33 LEU HD21 H 1 0.937000 0.012 . 1 . . . . 32 L MD2 . 16340 1 456 . 1 1 33 33 LEU HD22 H 1 0.937000 0.012 . 1 . . . . 32 L MD2 . 16340 1 457 . 1 1 33 33 LEU HD23 H 1 0.937000 0.012 . 1 . . . . 32 L MD2 . 16340 1 458 . 1 1 33 33 LEU HG H 1 2.014000 0.013 . 1 . . . . 32 L HG . 16340 1 459 . 1 1 33 33 LEU C C 13 178.635 0.022 . 1 . . . . 32 L C . 16340 1 460 . 1 1 33 33 LEU CA C 13 58.601000 0.012 . 1 . . . . 32 L CA . 16340 1 461 . 1 1 33 33 LEU CB C 13 41.794000 0.024 . 1 . . . . 32 L CB . 16340 1 462 . 1 1 33 33 LEU CD1 C 13 26.386000 0.003 . 1 . . . . 32 L CD1 . 16340 1 463 . 1 1 33 33 LEU CD2 C 13 23.597000 0.042 . 1 . . . . 32 L CD2 . 16340 1 464 . 1 1 33 33 LEU CG C 13 26.882000 0.049 . 1 . . . . 32 L CG . 16340 1 465 . 1 1 33 33 LEU N N 15 119.894000 0.014 . 1 . . . . 32 L N . 16340 1 466 . 1 1 34 34 GLN H H 1 8.574000 0.005 . 1 . . . . 33 Q H . 16340 1 467 . 1 1 34 34 GLN HA H 1 3.850000 0.012 . 1 . . . . 33 Q HA . 16340 1 468 . 1 1 34 34 GLN HB2 H 1 1.977000 0.008 . 2 . . . . 33 Q HB2 . 16340 1 469 . 1 1 34 34 GLN HB3 H 1 2.172000 0.015 . 2 . . . . 33 Q HB3 . 16340 1 470 . 1 1 34 34 GLN HE21 H 1 6.788000 0.007 . 2 . . . . 33 Q HE21 . 16340 1 471 . 1 1 34 34 GLN HE22 H 1 7.335000 0.004 . 2 . . . . 33 Q HE22 . 16340 1 472 . 1 1 34 34 GLN HG2 H 1 2.373000 0.010 . 2 . . . . 33 Q HG2 . 16340 1 473 . 1 1 34 34 GLN HG3 H 1 2.539000 0.008 . 2 . . . . 33 Q HG3 . 16340 1 474 . 1 1 34 34 GLN C C 13 177.528000 0.010 . 1 . . . . 33 Q C . 16340 1 475 . 1 1 34 34 GLN CA C 13 58.974000 0.005 . 1 . . . . 33 Q CA . 16340 1 476 . 1 1 34 34 GLN CB C 13 29.139000 0.059 . 1 . . . . 33 Q CB . 16340 1 477 . 1 1 34 34 GLN CD C 13 180.078000 0.014 . 1 . . . . 33 Q CD . 16340 1 478 . 1 1 34 34 GLN CG C 13 34.656000 0.077 . 1 . . . . 33 Q CG . 16340 1 479 . 1 1 34 34 GLN N N 15 114.346000 0.009 . 1 . . . . 33 Q N . 16340 1 480 . 1 1 34 34 GLN NE2 N 15 110.376000 0.022 . 1 . . . . 33 Q NE2 . 16340 1 481 . 1 1 35 35 THR H H 1 7.593000 0.004 . 1 . . . . 34 T H . 16340 1 482 . 1 1 35 35 THR HA H 1 4.065000 0.011 . 1 . . . . 34 T HA . 16340 1 483 . 1 1 35 35 THR HB H 1 4.169000 0.006 . 1 . . . . 34 T HB . 16340 1 484 . 1 1 35 35 THR HG21 H 1 1.230000 0.006 . 1 . . . . 34 T MG . 16340 1 485 . 1 1 35 35 THR HG22 H 1 1.230000 0.006 . 1 . . . . 34 T MG . 16340 1 486 . 1 1 35 35 THR HG23 H 1 1.230000 0.006 . 1 . . . . 34 T MG . 16340 1 487 . 1 1 35 35 THR C C 13 175.487000 0.041 . 1 . . . . 34 T C . 16340 1 488 . 1 1 35 35 THR CA C 13 65.649000 0.038 . 1 . . . . 34 T CA . 16340 1 489 . 1 1 35 35 THR CB C 13 69.893000 0.027 . 1 . . . . 34 T CB . 16340 1 490 . 1 1 35 35 THR CG2 C 13 21.958000 0.025 . 1 . . . . 34 T CG2 . 16340 1 491 . 1 1 35 35 THR N N 15 110.781000 0.025 . 1 . . . . 34 T N . 16340 1 492 . 1 1 36 36 GLU H H 1 8.408000 0.005 . 1 . . . . 35 E H . 16340 1 493 . 1 1 36 36 GLU HA H 1 4.227000 0.011 . 1 . . . . 35 E HA . 16340 1 494 . 1 1 36 36 GLU HB2 H 1 1.307000 0.008 . 2 . . . . 35 E HB2 . 16340 1 495 . 1 1 36 36 GLU HB3 H 1 1.452000 0.007 . 2 . . . . 35 E HB3 . 16340 1 496 . 1 1 36 36 GLU HG2 H 1 2.185000 0.004 . 2 . . . . 35 E HG2 . 16340 1 497 . 1 1 36 36 GLU HG3 H 1 2.332000 0.010 . 2 . . . . 35 E HG3 . 16340 1 498 . 1 1 36 36 GLU C C 13 176.887000 0.005 . 1 . . . . 35 E C . 16340 1 499 . 1 1 36 36 GLU CA C 13 56.569000 0.055 . 1 . . . . 35 E CA . 16340 1 500 . 1 1 36 36 GLU CB C 13 30.394000 0.009 . 1 . . . . 35 E CB . 16340 1 501 . 1 1 36 36 GLU CD C 13 180.997000 0.007 . 1 . . . . 35 E CD . 16340 1 502 . 1 1 36 36 GLU CG C 13 34.745000 0.023 . 1 . . . . 35 E CG . 16340 1 503 . 1 1 36 36 GLU N N 15 116.146000 0.028 . 1 . . . . 35 E N . 16340 1 504 . 1 1 37 37 PHE H H 1 7.826000 0.018 . 1 . . . . 36 F H . 16340 1 505 . 1 1 37 37 PHE HA H 1 5.239000 0.011 . 1 . . . . 36 F HA . 16340 1 506 . 1 1 37 37 PHE HB2 H 1 2.757000 0.008 . 2 . . . . 36 F HB2 . 16340 1 507 . 1 1 37 37 PHE HB3 H 1 3.359000 0.004 . 2 . . . . 36 F HB3 . 16340 1 508 . 1 1 37 37 PHE HD1 H 1 7.169000 0.006 . 1 . . . . 36 F HD1 . 16340 1 509 . 1 1 37 37 PHE HD2 H 1 7.169000 0.006 . 1 . . . . 36 F HD2 . 16340 1 510 . 1 1 37 37 PHE HE1 H 1 7.141000 0.004 . 1 . . . . 36 F HE1 . 16340 1 511 . 1 1 37 37 PHE HE2 H 1 7.141000 0.004 . 1 . . . . 36 F HE2 . 16340 1 512 . 1 1 37 37 PHE HZ H 1 7.103000 0.007 . 1 . . . . 36 F HZ . 16340 1 513 . 1 1 37 37 PHE C C 13 173.490000 0.005 . 1 . . . . 36 F C . 16340 1 514 . 1 1 37 37 PHE CA C 13 54.990000 0.042 . 1 . . . . 36 F CA . 16340 1 515 . 1 1 37 37 PHE CB C 13 41.179000 0.048 . 1 . . . . 36 F CB . 16340 1 516 . 1 1 37 37 PHE CD1 C 13 131.047000 0.056 . 1 . . . . 36 F CD1 . 16340 1 517 . 1 1 37 37 PHE CD2 C 13 131.047000 0.056 . 1 . . . . 36 F CD2 . 16340 1 518 . 1 1 37 37 PHE CE1 C 13 130.084000 0.050 . 1 . . . . 36 F CE1 . 16340 1 519 . 1 1 37 37 PHE CE2 C 13 130.084000 0.050 . 1 . . . . 36 F CE2 . 16340 1 520 . 1 1 37 37 PHE CG C 13 140.061000 0.010 . 1 . . . . 36 F CG . 16340 1 521 . 1 1 37 37 PHE CZ C 13 128.497000 0.033 . 1 . . . . 36 F CZ . 16340 1 522 . 1 1 37 37 PHE N N 15 114.671000 0.014 . 1 . . . . 36 F N . 16340 1 523 . 1 1 38 38 PRO HA H 1 4.190000 0.009 . 1 . . . . 37 P HA . 16340 1 524 . 1 1 38 38 PRO HB2 H 1 2.438000 0.004 . 1 . . . . 37 P HB2 . 16340 1 525 . 1 1 38 38 PRO HB3 H 1 2.438000 0.004 . 1 . . . . 37 P HB3 . 16340 1 526 . 1 1 38 38 PRO HD2 H 1 3.094000 0.004 . 2 . . . . 37 P HD2 . 16340 1 527 . 1 1 38 38 PRO HD3 H 1 3.533000 0.006 . 2 . . . . 37 P HD3 . 16340 1 528 . 1 1 38 38 PRO HG2 H 1 1.951000 0.012 . 2 . . . . 37 P HG2 . 16340 1 529 . 1 1 38 38 PRO HG3 H 1 1.970000 0.005 . 2 . . . . 37 P HG3 . 16340 1 530 . 1 1 38 38 PRO C C 13 179.557000 0.038 . 1 . . . . 37 P C . 16340 1 531 . 1 1 38 38 PRO CA C 13 65.367000 0.038 . 1 . . . . 37 P CA . 16340 1 532 . 1 1 38 38 PRO CB C 13 31.218000 0.032 . 1 . . . . 37 P CB . 16340 1 533 . 1 1 38 38 PRO CD C 13 50.265000 0.015 . 1 . . . . 37 P CD . 16340 1 534 . 1 1 38 38 PRO CG C 13 27.585000 0.019 . 1 . . . . 37 P CG . 16340 1 535 . 1 1 38 38 PRO N N 15 135.794000 0.008 . 1 . . . . 37 P N . 16340 1 536 . 1 1 39 39 SER H H 1 8.411000 0.004 . 1 . . . . 38 S H . 16340 1 537 . 1 1 39 39 SER HA H 1 4.233000 0.008 . 1 . . . . 38 S HA . 16340 1 538 . 1 1 39 39 SER HB2 H 1 3.919000 0.031 . 2 . . . . 38 S HB2 . 16340 1 539 . 1 1 39 39 SER HB3 H 1 3.998000 0.008 . 2 . . . . 38 S HB3 . 16340 1 540 . 1 1 39 39 SER C C 13 176.555000 0.037 . 1 . . . . 38 S C . 16340 1 541 . 1 1 39 39 SER CA C 13 60.498000 0.019 . 1 . . . . 38 S CA . 16340 1 542 . 1 1 39 39 SER CB C 13 62.661000 0.009 . 1 . . . . 38 S CB . 16340 1 543 . 1 1 39 39 SER N N 15 113.848000 0.012 . 1 . . . . 38 S N . 16340 1 544 . 1 1 40 40 LEU H H 1 7.948000 0.007 . 1 . . . . 39 L H . 16340 1 545 . 1 1 40 40 LEU HA H 1 4.181000 0.011 . 1 . . . . 39 L HA . 16340 1 546 . 1 1 40 40 LEU HB2 H 1 1.603000 0.010 . 2 . . . . 39 L HB2 . 16340 1 547 . 1 1 40 40 LEU HB3 H 1 1.869000 0.012 . 2 . . . . 39 L HB3 . 16340 1 548 . 1 1 40 40 LEU HD11 H 1 0.759000 0.006 . 1 . . . . 39 L MD1 . 16340 1 549 . 1 1 40 40 LEU HD12 H 1 0.759000 0.006 . 1 . . . . 39 L MD1 . 16340 1 550 . 1 1 40 40 LEU HD13 H 1 0.759000 0.006 . 1 . . . . 39 L MD1 . 16340 1 551 . 1 1 40 40 LEU HD21 H 1 0.766000 0.007 . 1 . . . . 39 L MD2 . 16340 1 552 . 1 1 40 40 LEU HD22 H 1 0.766000 0.007 . 1 . . . . 39 L MD2 . 16340 1 553 . 1 1 40 40 LEU HD23 H 1 0.766000 0.007 . 1 . . . . 39 L MD2 . 16340 1 554 . 1 1 40 40 LEU HG H 1 1.690000 0.012 . 1 . . . . 39 L HG . 16340 1 555 . 1 1 40 40 LEU C C 13 178.388000 0.030 . 1 . . . . 39 L C . 16340 1 556 . 1 1 40 40 LEU CA C 13 57.249000 0.024 . 1 . . . . 39 L CA . 16340 1 557 . 1 1 40 40 LEU CB C 13 42.069000 0.038 . 1 . . . . 39 L CB . 16340 1 558 . 1 1 40 40 LEU CD1 C 13 25.300000 0.034 . 1 . . . . 39 L CD1 . 16340 1 559 . 1 1 40 40 LEU CD2 C 13 24.288000 0.026 . 1 . . . . 39 L CD2 . 16340 1 560 . 1 1 40 40 LEU CG C 13 27.881000 0.024 . 1 . . . . 39 L CG . 16340 1 561 . 1 1 40 40 LEU N N 15 122.773000 0.022 . 1 . . . . 39 L N . 16340 1 562 . 1 1 41 41 LEU H H 1 7.765000 0.010 . 1 . . . . 40 L H . 16340 1 563 . 1 1 41 41 LEU HA H 1 4.435000 0.011 . 1 . . . . 40 L HA . 16340 1 564 . 1 1 41 41 LEU HB2 H 1 1.649000 0.004 . 2 . . . . 40 L HB2 . 16340 1 565 . 1 1 41 41 LEU HB3 H 1 1.705000 0.011 . 2 . . . . 40 L HB3 . 16340 1 566 . 1 1 41 41 LEU HD11 H 1 0.944000 0.014 . 1 . . . . 40 L MD1 . 16340 1 567 . 1 1 41 41 LEU HD12 H 1 0.944000 0.014 . 1 . . . . 40 L MD1 . 16340 1 568 . 1 1 41 41 LEU HD13 H 1 0.944000 0.014 . 1 . . . . 40 L MD1 . 16340 1 569 . 1 1 41 41 LEU HD21 H 1 0.805000 0.007 . 1 . . . . 40 L MD2 . 16340 1 570 . 1 1 41 41 LEU HD22 H 1 0.805000 0.007 . 1 . . . . 40 L MD2 . 16340 1 571 . 1 1 41 41 LEU HD23 H 1 0.805000 0.007 . 1 . . . . 40 L MD2 . 16340 1 572 . 1 1 41 41 LEU HG H 1 1.554000 0.002 . 1 . . . . 40 L HG . 16340 1 573 . 1 1 41 41 LEU C C 13 177.060000 0.022 . 1 . . . . 40 L C . 16340 1 574 . 1 1 41 41 LEU CA C 13 54.642000 0.036 . 1 . . . . 40 L CA . 16340 1 575 . 1 1 41 41 LEU CB C 13 41.269000 0.027 . 1 . . . . 40 L CB . 16340 1 576 . 1 1 41 41 LEU CD1 C 13 25.838000 0.023 . 1 . . . . 40 L CD1 . 16340 1 577 . 1 1 41 41 LEU CD2 C 13 22.998000 0.035 . 1 . . . . 40 L CD2 . 16340 1 578 . 1 1 41 41 LEU CG C 13 26.856000 0.007 . 1 . . . . 40 L CG . 16340 1 579 . 1 1 41 41 LEU N N 15 116.992000 0.033 . 1 . . . . 40 L N . 16340 1 580 . 1 1 42 42 LYS H H 1 7.414000 0.005 . 1 . . . . 41 K H . 16340 1 581 . 1 1 42 42 LYS HA H 1 4.464000 0.013 . 1 . . . . 41 K HA . 16340 1 582 . 1 1 42 42 LYS HB2 H 1 1.758000 0.012 . 2 . . . . 41 K HB2 . 16340 1 583 . 1 1 42 42 LYS HB3 H 1 1.972000 0.014 . 2 . . . . 41 K HB3 . 16340 1 584 . 1 1 42 42 LYS HD2 H 1 1.652000 0.024 . 2 . . . . 41 K HD2 . 16340 1 585 . 1 1 42 42 LYS HD3 H 1 1.721000 0.011 . 2 . . . . 41 K HD3 . 16340 1 586 . 1 1 42 42 LYS HE2 H 1 2.986000 0.010 . 1 . . . . 41 K HE2 . 16340 1 587 . 1 1 42 42 LYS HE3 H 1 2.986000 0.010 . 1 . . . . 41 K HE3 . 16340 1 588 . 1 1 42 42 LYS HG2 H 1 1.405000 0.009 . 2 . . . . 41 K HG2 . 16340 1 589 . 1 1 42 42 LYS HG3 H 1 1.500000 0.028 . 2 . . . . 41 K HG3 . 16340 1 590 . 1 1 42 42 LYS C C 13 176.850000 0.029 . 1 . . . . 41 K C . 16340 1 591 . 1 1 42 42 LYS CA C 13 56.042000 0.022 . 1 . . . . 41 K CA . 16340 1 592 . 1 1 42 42 LYS CB C 13 33.097000 0.027 . 1 . . . . 41 K CB . 16340 1 593 . 1 1 42 42 LYS CD C 13 29.090000 0.039 . 1 . . . . 41 K CD . 16340 1 594 . 1 1 42 42 LYS CE C 13 42.202000 0.025 . 1 . . . . 41 K CE . 16340 1 595 . 1 1 42 42 LYS CG C 13 24.829000 0.032 . 1 . . . . 41 K CG . 16340 1 596 . 1 1 42 42 LYS N N 15 120.257000 0.010 . 1 . . . . 41 K N . 16340 1 597 . 1 1 42 42 LYS NZ N 15 32.645000 0.000 . 1 . . . . 41 K NZ . 16340 1 598 . 1 1 43 43 GLY H H 1 8.149000 0.004 . 1 . . . . 42 G H . 16340 1 599 . 1 1 43 43 GLY HA2 H 1 3.971000 0.012 . 2 . . . . 42 G HA2 . 16340 1 600 . 1 1 43 43 GLY HA3 H 1 4.096000 0.009 . 2 . . . . 42 G HA3 . 16340 1 601 . 1 1 43 43 GLY C C 13 174.835000 0.001 . 1 . . . . 42 G C . 16340 1 602 . 1 1 43 43 GLY CA C 13 45.520000 0.020 . 1 . . . . 42 G CA . 16340 1 603 . 1 1 43 43 GLY N N 15 108.469000 0.025 . 1 . . . . 42 G N . 16340 1 604 . 1 1 44 44 GLY H H 1 8.390000 0.003 . 1 . . . . 43 G H . 16340 1 605 . 1 1 44 44 GLY HA2 H 1 3.868000 0.005 . 2 . . . . 43 G HA2 . 16340 1 606 . 1 1 44 44 GLY HA3 H 1 4.113000 0.013 . 2 . . . . 43 G HA3 . 16340 1 607 . 1 1 44 44 GLY C C 13 174.921000 0.022 . 1 . . . . 43 G C . 16340 1 608 . 1 1 44 44 GLY CA C 13 45.796000 0.040 . 1 . . . . 43 G CA . 16340 1 609 . 1 1 44 44 GLY N N 15 109.030000 0.037 . 1 . . . . 43 G N . 16340 1 610 . 1 1 45 45 SER H H 1 8.040000 0.011 . 1 . . . . 44 S H . 16340 1 611 . 1 1 45 45 SER HA H 1 4.770000 0.015 . 1 . . . . 44 S HA . 16340 1 612 . 1 1 45 45 SER HB2 H 1 3.788000 0.012 . 2 . . . . 44 S HB2 . 16340 1 613 . 1 1 45 45 SER HB3 H 1 3.887000 0.013 . 2 . . . . 44 S HB3 . 16340 1 614 . 1 1 45 45 SER C C 13 174.565000 0.010 . 1 . . . . 44 S C . 16340 1 615 . 1 1 45 45 SER CA C 13 58.436000 0.014 . 1 . . . . 44 S CA . 16340 1 616 . 1 1 45 45 SER CB C 13 64.118000 0.041 . 1 . . . . 44 S CB . 16340 1 617 . 1 1 45 45 SER N N 15 117.352000 0.024 . 1 . . . . 44 S N . 16340 1 618 . 1 1 46 46 THR H H 1 8.377000 0.005 . 1 . . . . 45 T H . 16340 1 619 . 1 1 46 46 THR HA H 1 4.441000 0.008 . 1 . . . . 45 T HA . 16340 1 620 . 1 1 46 46 THR HB H 1 4.553000 0.011 . 1 . . . . 45 T HB . 16340 1 621 . 1 1 46 46 THR HG21 H 1 1.319000 0.003 . 1 . . . . 45 T MG . 16340 1 622 . 1 1 46 46 THR HG22 H 1 1.319000 0.003 . 1 . . . . 45 T MG . 16340 1 623 . 1 1 46 46 THR HG23 H 1 1.319000 0.003 . 1 . . . . 45 T MG . 16340 1 624 . 1 1 46 46 THR C C 13 175.285000 0.019 . 1 . . . . 45 T C . 16340 1 625 . 1 1 46 46 THR CA C 13 61.580000 0.036 . 1 . . . . 45 T CA . 16340 1 626 . 1 1 46 46 THR CB C 13 71.095000 0.041 . 1 . . . . 45 T CB . 16340 1 627 . 1 1 46 46 THR CG2 C 13 22.021000 0.026 . 1 . . . . 45 T CG2 . 16340 1 628 . 1 1 46 46 THR N N 15 113.951000 0.078 . 1 . . . . 45 T N . 16340 1 629 . 1 1 47 47 LEU H H 1 8.778000 0.005 . 1 . . . . 46 L H . 16340 1 630 . 1 1 47 47 LEU HA H 1 3.987000 0.006 . 1 . . . . 46 L HA . 16340 1 631 . 1 1 47 47 LEU HB2 H 1 1.636000 0.013 . 2 . . . . 46 L HB2 . 16340 1 632 . 1 1 47 47 LEU HB3 H 1 1.846000 0.007 . 2 . . . . 46 L HB3 . 16340 1 633 . 1 1 47 47 LEU HD11 H 1 0.941000 0.007 . 1 . . . . 46 L MD1 . 16340 1 634 . 1 1 47 47 LEU HD12 H 1 0.941000 0.007 . 1 . . . . 46 L MD1 . 16340 1 635 . 1 1 47 47 LEU HD13 H 1 0.941000 0.007 . 1 . . . . 46 L MD1 . 16340 1 636 . 1 1 47 47 LEU HD21 H 1 0.948000 0.007 . 1 . . . . 46 L MD2 . 16340 1 637 . 1 1 47 47 LEU HD22 H 1 0.948000 0.007 . 1 . . . . 46 L MD2 . 16340 1 638 . 1 1 47 47 LEU HD23 H 1 0.948000 0.007 . 1 . . . . 46 L MD2 . 16340 1 639 . 1 1 47 47 LEU HG H 1 1.564000 0.009 . 1 . . . . 46 L HG . 16340 1 640 . 1 1 47 47 LEU C C 13 178.219000 0.029 . 1 . . . . 46 L C . 16340 1 641 . 1 1 47 47 LEU CA C 13 57.903000 0.053 . 1 . . . . 46 L CA . 16340 1 642 . 1 1 47 47 LEU CB C 13 41.250000 0.038 . 1 . . . . 46 L CB . 16340 1 643 . 1 1 47 47 LEU CD1 C 13 22.993000 0.041 . 1 . . . . 46 L CD1 . 16340 1 644 . 1 1 47 47 LEU CD2 C 13 25.559000 0.018 . 1 . . . . 46 L CD2 . 16340 1 645 . 1 1 47 47 LEU CG C 13 27.523000 0.037 . 1 . . . . 46 L CG . 16340 1 646 . 1 1 47 47 LEU N N 15 122.367000 0.012 . 1 . . . . 46 L N . 16340 1 647 . 1 1 48 48 ASP H H 1 8.079000 0.005 . 1 . . . . 47 D H . 16340 1 648 . 1 1 48 48 ASP HA H 1 4.189000 0.017 . 1 . . . . 47 D HA . 16340 1 649 . 1 1 48 48 ASP HB2 H 1 2.547000 0.010 . 2 . . . . 47 D HB2 . 16340 1 650 . 1 1 48 48 ASP HB3 H 1 2.709000 0.008 . 2 . . . . 47 D HB3 . 16340 1 651 . 1 1 48 48 ASP C C 13 178.832000 0.004 . 1 . . . . 47 D C . 16340 1 652 . 1 1 48 48 ASP CA C 13 58.086000 0.059 . 1 . . . . 47 D CA . 16340 1 653 . 1 1 48 48 ASP CB C 13 40.447000 0.031 . 1 . . . . 47 D CB . 16340 1 654 . 1 1 48 48 ASP CG C 13 179.801000 0.017 . 1 . . . . 47 D CG . 16340 1 655 . 1 1 48 48 ASP N N 15 116.992000 0.005 . 1 . . . . 47 D N . 16340 1 656 . 1 1 49 49 GLU H H 1 7.766000 0.005 . 1 . . . . 48 E H . 16340 1 657 . 1 1 49 49 GLU HA H 1 4.039000 0.016 . 1 . . . . 48 E HA . 16340 1 658 . 1 1 49 49 GLU HB2 H 1 2.006000 0.007 . 2 . . . . 48 E HB2 . 16340 1 659 . 1 1 49 49 GLU HB3 H 1 2.206000 0.006 . 2 . . . . 48 E HB3 . 16340 1 660 . 1 1 49 49 GLU HG2 H 1 2.331000 0.030 . 2 . . . . 48 E HG2 . 16340 1 661 . 1 1 49 49 GLU HG3 H 1 2.353000 0.022 . 2 . . . . 48 E HG3 . 16340 1 662 . 1 1 49 49 GLU C C 13 179.545000 0.015 . 1 . . . . 48 E C . 16340 1 663 . 1 1 49 49 GLU CA C 13 59.072000 0.020 . 1 . . . . 48 E CA . 16340 1 664 . 1 1 49 49 GLU CB C 13 29.811000 0.065 . 1 . . . . 48 E CB . 16340 1 665 . 1 1 49 49 GLU CD C 13 184.085000 79.566 . 1 . . . . 48 E CD . 16340 1 666 . 1 1 49 49 GLU CG C 13 36.834000 0.038 . 1 . . . . 48 E CG . 16340 1 667 . 1 1 49 49 GLU N N 15 119.630000 0.012 . 1 . . . . 48 E N . 16340 1 668 . 1 1 50 50 LEU H H 1 8.380000 0.004 . 1 . . . . 49 L H . 16340 1 669 . 1 1 50 50 LEU HA H 1 4.199000 0.008 . 1 . . . . 49 L HA . 16340 1 670 . 1 1 50 50 LEU HB2 H 1 1.792000 0.027 . 2 . . . . 49 L HB2 . 16340 1 671 . 1 1 50 50 LEU HB3 H 1 1.587000 0.014 . 2 . . . . 49 L HB3 . 16340 1 672 . 1 1 50 50 LEU HD11 H 1 0.808000 0.005 . 1 . . . . 49 L MD1 . 16340 1 673 . 1 1 50 50 LEU HD12 H 1 0.808000 0.005 . 1 . . . . 49 L MD1 . 16340 1 674 . 1 1 50 50 LEU HD13 H 1 0.808000 0.005 . 1 . . . . 49 L MD1 . 16340 1 675 . 1 1 50 50 LEU HD21 H 1 0.852000 0.009 . 1 . . . . 49 L MD2 . 16340 1 676 . 1 1 50 50 LEU HD22 H 1 0.852000 0.009 . 1 . . . . 49 L MD2 . 16340 1 677 . 1 1 50 50 LEU HD23 H 1 0.852000 0.009 . 1 . . . . 49 L MD2 . 16340 1 678 . 1 1 50 50 LEU HG H 1 1.599000 0.014 . 1 . . . . 49 L HG . 16340 1 679 . 1 1 50 50 LEU C C 13 178.347000 0.032 . 1 . . . . 49 L C . 16340 1 680 . 1 1 50 50 LEU CA C 13 57.625000 0.013 . 1 . . . . 49 L CA . 16340 1 681 . 1 1 50 50 LEU CB C 13 42.172000 0.058 . 1 . . . . 49 L CB . 16340 1 682 . 1 1 50 50 LEU CD1 C 13 24.097000 0.050 . 1 . . . . 49 L CD1 . 16340 1 683 . 1 1 50 50 LEU CD2 C 13 25.480000 0.029 . 1 . . . . 49 L CD2 . 16340 1 684 . 1 1 50 50 LEU CG C 13 27.177000 0.033 . 1 . . . . 49 L CG . 16340 1 685 . 1 1 50 50 LEU N N 15 121.772000 0.029 . 1 . . . . 49 L N . 16340 1 686 . 1 1 51 51 PHE H H 1 8.980000 0.004 . 1 . . . . 50 F H . 16340 1 687 . 1 1 51 51 PHE HA H 1 3.658000 0.010 . 1 . . . . 50 F HA . 16340 1 688 . 1 1 51 51 PHE HB2 H 1 2.996000 0.019 . 2 . . . . 50 F HB2 . 16340 1 689 . 1 1 51 51 PHE HB3 H 1 3.229000 0.011 . 2 . . . . 50 F HB3 . 16340 1 690 . 1 1 51 51 PHE HD1 H 1 7.139000 0.005 . 1 . . . . 50 F HD1 . 16340 1 691 . 1 1 51 51 PHE HD2 H 1 7.139000 0.005 . 1 . . . . 50 F HD2 . 16340 1 692 . 1 1 51 51 PHE HE1 H 1 7.129000 0.013 . 1 . . . . 50 F HE1 . 16340 1 693 . 1 1 51 51 PHE HE2 H 1 7.129000 0.013 . 1 . . . . 50 F HE2 . 16340 1 694 . 1 1 51 51 PHE HZ H 1 7.109000 0.005 . 1 . . . . 50 F HZ . 16340 1 695 . 1 1 51 51 PHE C C 13 176.332000 0.073 . 1 . . . . 50 F C . 16340 1 696 . 1 1 51 51 PHE CA C 13 63.449000 0.029 . 1 . . . . 50 F CA . 16340 1 697 . 1 1 51 51 PHE CB C 13 39.835000 0.047 . 1 . . . . 50 F CB . 16340 1 698 . 1 1 51 51 PHE CD1 C 13 130.039000 0.022 . 1 . . . . 50 F CD1 . 16340 1 699 . 1 1 51 51 PHE CD2 C 13 130.039000 0.022 . 1 . . . . 50 F CD2 . 16340 1 700 . 1 1 51 51 PHE CE1 C 13 131.635000 0.059 . 1 . . . . 50 F CE1 . 16340 1 701 . 1 1 51 51 PHE CE2 C 13 131.635000 0.059 . 1 . . . . 50 F CE2 . 16340 1 702 . 1 1 51 51 PHE CG C 13 138.274000 0.000 . 1 . . . . 50 F CG . 16340 1 703 . 1 1 51 51 PHE CZ C 13 128.439000 0.024 . 1 . . . . 50 F CZ . 16340 1 704 . 1 1 51 51 PHE N N 15 119.328000 0.008 . 1 . . . . 50 F N . 16340 1 705 . 1 1 52 52 GLU H H 1 7.839000 0.006 . 1 . . . . 51 E H . 16340 1 706 . 1 1 52 52 GLU HA H 1 3.972000 0.011 . 1 . . . . 51 E HA . 16340 1 707 . 1 1 52 52 GLU HB2 H 1 2.126000 0.009 . 1 . . . . 51 E HB2 . 16340 1 708 . 1 1 52 52 GLU HB3 H 1 2.126000 0.009 . 1 . . . . 51 E HB3 . 16340 1 709 . 1 1 52 52 GLU HG2 H 1 2.348000 0.015 . 2 . . . . 51 E HG2 . 16340 1 710 . 1 1 52 52 GLU HG3 H 1 2.477000 0.008 . 2 . . . . 51 E HG3 . 16340 1 711 . 1 1 52 52 GLU C C 13 178.434000 0.059 . 1 . . . . 51 E C . 16340 1 712 . 1 1 52 52 GLU CA C 13 59.036000 0.019 . 1 . . . . 51 E CA . 16340 1 713 . 1 1 52 52 GLU CB C 13 29.439000 0.037 . 1 . . . . 51 E CB . 16340 1 714 . 1 1 52 52 GLU CD C 13 183.776000 0.014 . 1 . . . . 51 E CD . 16340 1 715 . 1 1 52 52 GLU CG C 13 36.339000 0.019 . 1 . . . . 51 E CG . 16340 1 716 . 1 1 52 52 GLU N N 15 115.750000 0.016 . 1 . . . . 51 E N . 16340 1 717 . 1 1 53 53 GLU H H 1 7.700000 0.007 . 1 . . . . 52 E H . 16340 1 718 . 1 1 53 53 GLU HA H 1 3.904000 0.011 . 1 . . . . 52 E HA . 16340 1 719 . 1 1 53 53 GLU HB2 H 1 2.054000 0.009 . 2 . . . . 52 E HB2 . 16340 1 720 . 1 1 53 53 GLU HB3 H 1 2.098000 0.007 . 2 . . . . 52 E HB3 . 16340 1 721 . 1 1 53 53 GLU HG2 H 1 2.011000 0.040 . 2 . . . . 52 E HG2 . 16340 1 722 . 1 1 53 53 GLU HG3 H 1 2.260000 0.012 . 2 . . . . 52 E HG3 . 16340 1 723 . 1 1 53 53 GLU C C 13 178.210000 0.062 . 1 . . . . 52 E C . 16340 1 724 . 1 1 53 53 GLU CA C 13 58.596000 0.035 . 1 . . . . 52 E CA . 16340 1 725 . 1 1 53 53 GLU CB C 13 29.447000 0.028 . 1 . . . . 52 E CB . 16340 1 726 . 1 1 53 53 GLU CD C 13 182.898000 0.020 . 1 . . . . 52 E CD . 16340 1 727 . 1 1 53 53 GLU CG C 13 35.723000 0.014 . 1 . . . . 52 E CG . 16340 1 728 . 1 1 53 53 GLU N N 15 118.299000 0.036 . 1 . . . . 52 E N . 16340 1 729 . 1 1 54 54 LEU H H 1 7.888000 0.008 . 1 . . . . 53 L H . 16340 1 730 . 1 1 54 54 LEU HA H 1 4.164000 0.010 . 1 . . . . 53 L HA . 16340 1 731 . 1 1 54 54 LEU HB2 H 1 1.136000 0.011 . 2 . . . . 53 L HB2 . 16340 1 732 . 1 1 54 54 LEU HB3 H 1 1.660000 0.014 . 2 . . . . 53 L HB3 . 16340 1 733 . 1 1 54 54 LEU HD11 H 1 0.821000 0.003 . 1 . . . . 53 L MD1 . 16340 1 734 . 1 1 54 54 LEU HD12 H 1 0.821000 0.003 . 1 . . . . 53 L MD1 . 16340 1 735 . 1 1 54 54 LEU HD13 H 1 0.821000 0.003 . 1 . . . . 53 L MD1 . 16340 1 736 . 1 1 54 54 LEU HD21 H 1 0.759000 0.031 . 1 . . . . 53 L MD2 . 16340 1 737 . 1 1 54 54 LEU HD22 H 1 0.759000 0.031 . 1 . . . . 53 L MD2 . 16340 1 738 . 1 1 54 54 LEU HD23 H 1 0.759000 0.031 . 1 . . . . 53 L MD2 . 16340 1 739 . 1 1 54 54 LEU HG H 1 2.034000 0.014 . 1 . . . . 53 L HG . 16340 1 740 . 1 1 54 54 LEU C C 13 179.358000 0.007 . 1 . . . . 53 L C . 16340 1 741 . 1 1 54 54 LEU CA C 13 55.693000 0.020 . 1 . . . . 53 L CA . 16340 1 742 . 1 1 54 54 LEU CB C 13 43.493000 0.022 . 1 . . . . 53 L CB . 16340 1 743 . 1 1 54 54 LEU CD1 C 13 26.826000 0.003 . 1 . . . . 53 L CD1 . 16340 1 744 . 1 1 54 54 LEU CD2 C 13 23.290000 0.017 . 1 . . . . 53 L CD2 . 16340 1 745 . 1 1 54 54 LEU CG C 13 26.570000 0.059 . 1 . . . . 53 L CG . 16340 1 746 . 1 1 54 54 LEU N N 15 115.590000 0.073 . 1 . . . . 53 L N . 16340 1 747 . 1 1 55 55 ASP H H 1 8.027000 0.006 . 1 . . . . 54 D H . 16340 1 748 . 1 1 55 55 ASP HA H 1 4.555000 0.009 . 1 . . . . 54 D HA . 16340 1 749 . 1 1 55 55 ASP HB2 H 1 1.599000 0.008 . 2 . . . . 54 D HB2 . 16340 1 750 . 1 1 55 55 ASP HB3 H 1 2.527000 0.008 . 2 . . . . 54 D HB3 . 16340 1 751 . 1 1 55 55 ASP C C 13 177.191000 0.041 . 1 . . . . 54 D C . 16340 1 752 . 1 1 55 55 ASP CA C 13 52.940000 0.042 . 1 . . . . 54 D CA . 16340 1 753 . 1 1 55 55 ASP CB C 13 38.175000 0.026 . 1 . . . . 54 D CB . 16340 1 754 . 1 1 55 55 ASP CG C 13 179.464000 0.020 . 1 . . . . 54 D CG . 16340 1 755 . 1 1 55 55 ASP N N 15 118.026000 0.039 . 1 . . . . 54 D N . 16340 1 756 . 1 1 56 56 LYS H H 1 8.053000 0.013 . 1 . . . . 55 K H . 16340 1 757 . 1 1 56 56 LYS HA H 1 4.065000 0.009 . 1 . . . . 55 K HA . 16340 1 758 . 1 1 56 56 LYS HB2 H 1 1.883000 0.010 . 1 . . . . 55 K HB2 . 16340 1 759 . 1 1 56 56 LYS HB3 H 1 1.883000 0.010 . 1 . . . . 55 K HB3 . 16340 1 760 . 1 1 56 56 LYS HD2 H 1 1.734000 0.012 . 1 . . . . 55 K HD2 . 16340 1 761 . 1 1 56 56 LYS HD3 H 1 1.734000 0.012 . 1 . . . . 55 K HD3 . 16340 1 762 . 1 1 56 56 LYS HE2 H 1 3.103000 0.011 . 1 . . . . 55 K HE2 . 16340 1 763 . 1 1 56 56 LYS HE3 H 1 3.103000 0.011 . 1 . . . . 55 K HE3 . 16340 1 764 . 1 1 56 56 LYS HG2 H 1 1.506000 0.019 . 2 . . . . 55 K HG2 . 16340 1 765 . 1 1 56 56 LYS HG3 H 1 1.611000 0.004 . 2 . . . . 55 K HG3 . 16340 1 766 . 1 1 56 56 LYS C C 13 178.136000 0.045 . 1 . . . . 55 K C . 16340 1 767 . 1 1 56 56 LYS CA C 13 58.283000 0.061 . 1 . . . . 55 K CA . 16340 1 768 . 1 1 56 56 LYS CB C 13 33.032000 0.028 . 1 . . . . 55 K CB . 16340 1 769 . 1 1 56 56 LYS CD C 13 28.745000 0.029 . 1 . . . . 55 K CD . 16340 1 770 . 1 1 56 56 LYS CE C 13 42.189000 0.037 . 1 . . . . 55 K CE . 16340 1 771 . 1 1 56 56 LYS CG C 13 24.865000 0.026 . 1 . . . . 55 K CG . 16340 1 772 . 1 1 56 56 LYS N N 15 126.541000 0.088 . 1 . . . . 55 K N . 16340 1 773 . 1 1 56 56 LYS NZ N 15 32.403000 0.000 . 1 . . . . 55 K NZ . 16340 1 774 . 1 1 57 57 ASN H H 1 7.933000 0.010 . 1 . . . . 56 N H . 16340 1 775 . 1 1 57 57 ASN HA H 1 4.828000 0.008 . 1 . . . . 56 N HA . 16340 1 776 . 1 1 57 57 ASN HB2 H 1 2.856000 0.014 . 2 . . . . 56 N HB2 . 16340 1 777 . 1 1 57 57 ASN HB3 H 1 3.311000 0.008 . 2 . . . . 56 N HB3 . 16340 1 778 . 1 1 57 57 ASN HD21 H 1 6.621000 0.004 . 2 . . . . 56 N HD21 . 16340 1 779 . 1 1 57 57 ASN HD22 H 1 8.027000 0.004 . 2 . . . . 56 N HD22 . 16340 1 780 . 1 1 57 57 ASN C C 13 176.309000 0.076 . 1 . . . . 56 N C . 16340 1 781 . 1 1 57 57 ASN CA C 13 51.743000 0.000 . 1 . . . . 56 N CA . 16340 1 782 . 1 1 57 57 ASN CB C 13 36.944000 0.014 . 1 . . . . 56 N CB . 16340 1 783 . 1 1 57 57 ASN CG C 13 178.093000 0.006 . 1 . . . . 56 N CG . 16340 1 784 . 1 1 57 57 ASN N N 15 112.128000 0.026 . 1 . . . . 56 N N . 16340 1 785 . 1 1 57 57 ASN ND2 N 15 113.705000 0.059 . 1 . . . . 56 N ND2 . 16340 1 786 . 1 1 58 58 GLY H H 1 7.605000 0.006 . 1 . . . . 57 G H . 16340 1 787 . 1 1 58 58 GLY HA2 H 1 3.847000 0.008 . 1 . . . . 57 G HA2 . 16340 1 788 . 1 1 58 58 GLY HA3 H 1 3.847000 0.008 . 1 . . . . 57 G HA3 . 16340 1 789 . 1 1 58 58 GLY C C 13 174.894000 0.030 . 1 . . . . 57 G C . 16340 1 790 . 1 1 58 58 GLY CA C 13 47.840000 0.005 . 1 . . . . 57 G CA . 16340 1 791 . 1 1 58 58 GLY N N 15 109.207000 0.055 . 1 . . . . 57 G N . 16340 1 792 . 1 1 59 59 ASP H H 1 8.235000 0.007 . 1 . . . . 58 D H . 16340 1 793 . 1 1 59 59 ASP HA H 1 4.645000 0.013 . 1 . . . . 58 D HA . 16340 1 794 . 1 1 59 59 ASP HB2 H 1 2.460000 0.008 . 2 . . . . 58 D HB2 . 16340 1 795 . 1 1 59 59 ASP HB3 H 1 3.147000 0.008 . 2 . . . . 58 D HB3 . 16340 1 796 . 1 1 59 59 ASP C C 13 177.693000 0.017 . 1 . . . . 58 D C . 16340 1 797 . 1 1 59 59 ASP CA C 13 53.047000 0.000 . 1 . . . . 58 D CA . 16340 1 798 . 1 1 59 59 ASP CB C 13 40.448000 0.029 . 1 . . . . 58 D CB . 16340 1 799 . 1 1 59 59 ASP CG C 13 182.615000 0.006 . 1 . . . . 58 D CG . 16340 1 800 . 1 1 59 59 ASP N N 15 118.731000 0.036 . 1 . . . . 58 D N . 16340 1 801 . 1 1 60 60 GLY H H 1 10.504000 0.006 . 1 . . . . 59 G H . 16340 1 802 . 1 1 60 60 GLY HA2 H 1 3.717000 0.005 . 2 . . . . 59 G HA2 . 16340 1 803 . 1 1 60 60 GLY HA3 H 1 4.279000 0.008 . 2 . . . . 59 G HA3 . 16340 1 804 . 1 1 60 60 GLY C C 13 172.986000 0.015 . 1 . . . . 59 G C . 16340 1 805 . 1 1 60 60 GLY CA C 13 46.119000 0.027 . 1 . . . . 59 G CA . 16340 1 806 . 1 1 60 60 GLY N N 15 113.185000 0.015 . 1 . . . . 59 G N . 16340 1 807 . 1 1 61 61 GLU H H 1 7.774000 0.008 . 1 . . . . 60 E H . 16340 1 808 . 1 1 61 61 GLU HA H 1 5.132000 0.008 . 1 . . . . 60 E HA . 16340 1 809 . 1 1 61 61 GLU HB2 H 1 1.430000 0.008 . 2 . . . . 60 E HB2 . 16340 1 810 . 1 1 61 61 GLU HB3 H 1 1.924000 0.027 . 2 . . . . 60 E HB3 . 16340 1 811 . 1 1 61 61 GLU HG2 H 1 2.007000 0.010 . 2 . . . . 60 E HG2 . 16340 1 812 . 1 1 61 61 GLU HG3 H 1 2.170000 0.010 . 2 . . . . 60 E HG3 . 16340 1 813 . 1 1 61 61 GLU C C 13 175.914000 0.032 . 1 . . . . 60 E C . 16340 1 814 . 1 1 61 61 GLU CA C 13 53.754000 0.021 . 1 . . . . 60 E CA . 16340 1 815 . 1 1 61 61 GLU CB C 13 34.404000 0.017 . 1 . . . . 60 E CB . 16340 1 816 . 1 1 61 61 GLU CD C 13 181.287000 0.007 . 1 . . . . 60 E CD . 16340 1 817 . 1 1 61 61 GLU CG C 13 34.399000 0.032 . 1 . . . . 60 E CG . 16340 1 818 . 1 1 61 61 GLU N N 15 118.194000 0.031 . 1 . . . . 60 E N . 16340 1 819 . 1 1 62 62 VAL H H 1 10.335000 0.005 . 1 . . . . 61 V H . 16340 1 820 . 1 1 62 62 VAL HA H 1 5.113000 0.010 . 1 . . . . 61 V HA . 16340 1 821 . 1 1 62 62 VAL HB H 1 2.348000 0.007 . 1 . . . . 61 V HB . 16340 1 822 . 1 1 62 62 VAL HG11 H 1 1.250000 0.008 . 1 . . . . 61 V MG1 . 16340 1 823 . 1 1 62 62 VAL HG12 H 1 1.250000 0.008 . 1 . . . . 61 V MG1 . 16340 1 824 . 1 1 62 62 VAL HG13 H 1 1.250000 0.008 . 1 . . . . 61 V MG1 . 16340 1 825 . 1 1 62 62 VAL HG21 H 1 0.490000 0.005 . 1 . . . . 61 V MG2 . 16340 1 826 . 1 1 62 62 VAL HG22 H 1 0.490000 0.005 . 1 . . . . 61 V MG2 . 16340 1 827 . 1 1 62 62 VAL HG23 H 1 0.490000 0.005 . 1 . . . . 61 V MG2 . 16340 1 828 . 1 1 62 62 VAL C C 13 175.683000 0.019 . 1 . . . . 61 V C . 16340 1 829 . 1 1 62 62 VAL CA C 13 61.235000 0.038 . 1 . . . . 61 V CA . 16340 1 830 . 1 1 62 62 VAL CB C 13 33.332000 0.022 . 1 . . . . 61 V CB . 16340 1 831 . 1 1 62 62 VAL CG1 C 13 22.329000 0.035 . 1 . . . . 61 V CG1 . 16340 1 832 . 1 1 62 62 VAL CG2 C 13 23.684000 0.026 . 1 . . . . 61 V CG2 . 16340 1 833 . 1 1 62 62 VAL N N 15 126.493000 0.013 . 1 . . . . 61 V N . 16340 1 834 . 1 1 63 63 SER H H 1 9.558000 0.004 . 1 . . . . 62 S H . 16340 1 835 . 1 1 63 63 SER HA H 1 4.886000 0.009 . 1 . . . . 62 S HA . 16340 1 836 . 1 1 63 63 SER HB2 H 1 4.220000 0.008 . 2 . . . . 62 S HB2 . 16340 1 837 . 1 1 63 63 SER HB3 H 1 4.522000 0.012 . 2 . . . . 62 S HB3 . 16340 1 838 . 1 1 63 63 SER C C 13 175.079000 0.030 . 1 . . . . 62 S C . 16340 1 839 . 1 1 63 63 SER CA C 13 57.258000 0.010 . 1 . . . . 62 S CA . 16340 1 840 . 1 1 63 63 SER CB C 13 66.166000 0.028 . 1 . . . . 62 S CB . 16340 1 841 . 1 1 63 63 SER N N 15 126.753000 0.048 . 1 . . . . 62 S N . 16340 1 842 . 1 1 64 64 PHE H H 1 9.612000 0.004 . 1 . . . . 63 F H . 16340 1 843 . 1 1 64 64 PHE HA H 1 3.305000 0.008 . 1 . . . . 63 F HA . 16340 1 844 . 1 1 64 64 PHE HB2 H 1 2.470000 0.020 . 2 . . . . 63 F HB2 . 16340 1 845 . 1 1 64 64 PHE HB3 H 1 2.630000 0.069 . 2 . . . . 63 F HB3 . 16340 1 846 . 1 1 64 64 PHE HD1 H 1 6.500000 0.008 . 1 . . . . 63 F HD1 . 16340 1 847 . 1 1 64 64 PHE HD2 H 1 6.500000 0.008 . 1 . . . . 63 F HD2 . 16340 1 848 . 1 1 64 64 PHE HE1 H 1 7.138000 0.012 . 1 . . . . 63 F HE1 . 16340 1 849 . 1 1 64 64 PHE HE2 H 1 7.138000 0.012 . 1 . . . . 63 F HE2 . 16340 1 850 . 1 1 64 64 PHE HZ H 1 7.349000 0.012 . 1 . . . . 63 F HZ . 16340 1 851 . 1 1 64 64 PHE C C 13 177.722000 0.006 . 1 . . . . 63 F C . 16340 1 852 . 1 1 64 64 PHE CA C 13 61.643000 0.015 . 1 . . . . 63 F CA . 16340 1 853 . 1 1 64 64 PHE CB C 13 38.123000 0.028 . 1 . . . . 63 F CB . 16340 1 854 . 1 1 64 64 PHE CD1 C 13 131.948000 0.026 . 1 . . . . 63 F CD1 . 16340 1 855 . 1 1 64 64 PHE CD2 C 13 131.948000 0.026 . 1 . . . . 63 F CD2 . 16340 1 856 . 1 1 64 64 PHE CE1 C 13 130.707000 0.036 . 1 . . . . 63 F CE1 . 16340 1 857 . 1 1 64 64 PHE CE2 C 13 130.707000 0.036 . 1 . . . . 63 F CE2 . 16340 1 858 . 1 1 64 64 PHE CG C 13 139.231000 0.009 . 1 . . . . 63 F CG . 16340 1 859 . 1 1 64 64 PHE CZ C 13 129.330000 0.040 . 1 . . . . 63 F CZ . 16340 1 860 . 1 1 64 64 PHE N N 15 123.186000 0.016 . 1 . . . . 63 F N . 16340 1 861 . 1 1 65 65 GLU H H 1 8.448000 0.003 . 1 . . . . 64 E H . 16340 1 862 . 1 1 65 65 GLU HA H 1 3.881000 0.012 . 1 . . . . 64 E HA . 16340 1 863 . 1 1 65 65 GLU HB2 H 1 1.903000 0.011 . 2 . . . . 64 E HB2 . 16340 1 864 . 1 1 65 65 GLU HB3 H 1 2.055000 0.005 . 2 . . . . 64 E HB3 . 16340 1 865 . 1 1 65 65 GLU HG2 H 1 2.245000 0.007 . 1 . . . . 64 E HG2 . 16340 1 866 . 1 1 65 65 GLU HG3 H 1 2.245000 0.007 . 1 . . . . 64 E HG3 . 16340 1 867 . 1 1 65 65 GLU C C 13 180.492000 0.003 . 1 . . . . 64 E C . 16340 1 868 . 1 1 65 65 GLU CA C 13 59.809000 0.037 . 1 . . . . 64 E CA . 16340 1 869 . 1 1 65 65 GLU CB C 13 29.408000 0.038 . 1 . . . . 64 E CB . 16340 1 870 . 1 1 65 65 GLU CD C 13 183.817000 0.000 . 1 . . . . 64 E CD . 16340 1 871 . 1 1 65 65 GLU CG C 13 36.660000 0.037 . 1 . . . . 64 E CG . 16340 1 872 . 1 1 65 65 GLU N N 15 118.434000 0.017 . 1 . . . . 64 E N . 16340 1 873 . 1 1 66 66 GLU H H 1 8.002000 0.016 . 1 . . . . 65 E H . 16340 1 874 . 1 1 66 66 GLU HA H 1 4.080000 0.009 . 1 . . . . 65 E HA . 16340 1 875 . 1 1 66 66 GLU HB2 H 1 2.360000 0.006 . 2 . . . . 65 E HB2 . 16340 1 876 . 1 1 66 66 GLU HB3 H 1 2.573000 0.009 . 2 . . . . 65 E HB3 . 16340 1 877 . 1 1 66 66 GLU HG2 H 1 2.375000 0.004 . 2 . . . . 65 E HG2 . 16340 1 878 . 1 1 66 66 GLU HG3 H 1 2.587000 0.006 . 2 . . . . 65 E HG3 . 16340 1 879 . 1 1 66 66 GLU C C 13 179.645000 0.011 . 1 . . . . 65 E C . 16340 1 880 . 1 1 66 66 GLU CA C 13 58.707000 0.004 . 1 . . . . 65 E CA . 16340 1 881 . 1 1 66 66 GLU CB C 13 29.825000 0.011 . 1 . . . . 65 E CB . 16340 1 882 . 1 1 66 66 GLU CD C 13 187.587000 0.021 . 1 . . . . 65 E CD . 16340 1 883 . 1 1 66 66 GLU CG C 13 37.879000 0.012 . 1 . . . . 65 E CG . 16340 1 884 . 1 1 66 66 GLU N N 15 121.369000 0.058 . 1 . . . . 65 E N . 16340 1 885 . 1 1 67 67 PHE H H 1 8.895000 0.017 . 1 . . . . 66 F H . 16340 1 886 . 1 1 67 67 PHE HA H 1 3.974000 0.008 . 1 . . . . 66 F HA . 16340 1 887 . 1 1 67 67 PHE HB2 H 1 3.137000 0.017 . 2 . . . . 66 F HB2 . 16340 1 888 . 1 1 67 67 PHE HB3 H 1 3.284000 0.031 . 2 . . . . 66 F HB3 . 16340 1 889 . 1 1 67 67 PHE HD1 H 1 6.925000 0.011 . 1 . . . . 66 F HD1 . 16340 1 890 . 1 1 67 67 PHE HD2 H 1 6.925000 0.011 . 1 . . . . 66 F HD2 . 16340 1 891 . 1 1 67 67 PHE HE1 H 1 7.162000 0.007 . 1 . . . . 66 F HE1 . 16340 1 892 . 1 1 67 67 PHE HE2 H 1 7.162000 0.007 . 1 . . . . 66 F HE2 . 16340 1 893 . 1 1 67 67 PHE HZ H 1 7.037000 0.031 . 1 . . . . 66 F HZ . 16340 1 894 . 1 1 67 67 PHE C C 13 175.975000 0.017 . 1 . . . . 66 F C . 16340 1 895 . 1 1 67 67 PHE CA C 13 60.007000 0.040 . 1 . . . . 66 F CA . 16340 1 896 . 1 1 67 67 PHE CB C 13 40.165000 0.027 . 1 . . . . 66 F CB . 16340 1 897 . 1 1 67 67 PHE CD1 C 13 132.287000 0.023 . 1 . . . . 66 F CD1 . 16340 1 898 . 1 1 67 67 PHE CD2 C 13 132.287000 0.023 . 1 . . . . 66 F CD2 . 16340 1 899 . 1 1 67 67 PHE CE1 C 13 132.900000 0.039 . 1 . . . . 66 F CE1 . 16340 1 900 . 1 1 67 67 PHE CE2 C 13 132.900000 0.039 . 1 . . . . 66 F CE2 . 16340 1 901 . 1 1 67 67 PHE CG C 13 139.958000 0.002 . 1 . . . . 66 F CG . 16340 1 902 . 1 1 67 67 PHE CZ C 13 128.323000 0.060 . 1 . . . . 66 F CZ . 16340 1 903 . 1 1 67 67 PHE N N 15 119.660000 0.011 . 1 . . . . 66 F N . 16340 1 904 . 1 1 68 68 GLN H H 1 7.586000 0.007 . 1 . . . . 67 Q H . 16340 1 905 . 1 1 68 68 GLN HA H 1 3.494000 0.008 . 1 . . . . 67 Q HA . 16340 1 906 . 1 1 68 68 GLN HB2 H 1 1.899000 0.003 . 2 . . . . 67 Q HB2 . 16340 1 907 . 1 1 68 68 GLN HB3 H 1 1.949000 0.013 . 2 . . . . 67 Q HB3 . 16340 1 908 . 1 1 68 68 GLN HE21 H 1 5.713000 0.018 . 2 . . . . 67 Q HE21 . 16340 1 909 . 1 1 68 68 GLN HE22 H 1 6.137000 0.006 . 2 . . . . 67 Q HE22 . 16340 1 910 . 1 1 68 68 GLN HG2 H 1 2.158000 0.002 . 2 . . . . 67 Q HG2 . 16340 1 911 . 1 1 68 68 GLN HG3 H 1 2.352000 0.014 . 2 . . . . 67 Q HG3 . 16340 1 912 . 1 1 68 68 GLN C C 13 177.540000 0.034 . 1 . . . . 67 Q C . 16340 1 913 . 1 1 68 68 GLN CA C 13 57.860000 0.020 . 1 . . . . 67 Q CA . 16340 1 914 . 1 1 68 68 GLN CB C 13 27.675000 0.057 . 1 . . . . 67 Q CB . 16340 1 915 . 1 1 68 68 GLN CD C 13 179.405000 0.007 . 1 . . . . 67 Q CD . 16340 1 916 . 1 1 68 68 GLN CG C 13 33.420000 0.041 . 1 . . . . 67 Q CG . 16340 1 917 . 1 1 68 68 GLN N N 15 115.409000 0.012 . 1 . . . . 67 Q N . 16340 1 918 . 1 1 68 68 GLN NE2 N 15 111.668000 0.049 . 1 . . . . 67 Q NE2 . 16340 1 919 . 1 1 69 69 VAL H H 1 7.093000 0.005 . 1 . . . . 68 V H . 16340 1 920 . 1 1 69 69 VAL HA H 1 3.584000 0.010 . 1 . . . . 68 V HA . 16340 1 921 . 1 1 69 69 VAL HB H 1 1.955000 0.012 . 1 . . . . 68 V HB . 16340 1 922 . 1 1 69 69 VAL HG11 H 1 0.832000 0.009 . 1 . . . . 68 V MG1 . 16340 1 923 . 1 1 69 69 VAL HG12 H 1 0.832000 0.009 . 1 . . . . 68 V MG1 . 16340 1 924 . 1 1 69 69 VAL HG13 H 1 0.832000 0.009 . 1 . . . . 68 V MG1 . 16340 1 925 . 1 1 69 69 VAL HG21 H 1 1.025000 0.010 . 1 . . . . 68 V MG2 . 16340 1 926 . 1 1 69 69 VAL HG22 H 1 1.025000 0.010 . 1 . . . . 68 V MG2 . 16340 1 927 . 1 1 69 69 VAL HG23 H 1 1.025000 0.010 . 1 . . . . 68 V MG2 . 16340 1 928 . 1 1 69 69 VAL C C 13 177.869000 0.002 . 1 . . . . 68 V C . 16340 1 929 . 1 1 69 69 VAL CA C 13 65.648000 0.045 . 1 . . . . 68 V CA . 16340 1 930 . 1 1 69 69 VAL CB C 13 31.972000 0.033 . 1 . . . . 68 V CB . 16340 1 931 . 1 1 69 69 VAL CG1 C 13 20.807000 0.525 . 1 . . . . 68 V CG1 . 16340 1 932 . 1 1 69 69 VAL CG2 C 13 22.793000 0.032 . 1 . . . . 68 V CG2 . 16340 1 933 . 1 1 69 69 VAL N N 15 117.702000 0.024 . 1 . . . . 68 V N . 16340 1 934 . 1 1 70 70 LEU H H 1 7.131000 0.009 . 1 . . . . 69 L H . 16340 1 935 . 1 1 70 70 LEU HA H 1 3.788000 0.008 . 1 . . . . 69 L HA . 16340 1 936 . 1 1 70 70 LEU HB2 H 1 1.302000 0.013 . 1 . . . . 69 L HB2 . 16340 1 937 . 1 1 70 70 LEU HB3 H 1 1.302000 0.013 . 1 . . . . 69 L HB3 . 16340 1 938 . 1 1 70 70 LEU HD11 H 1 0.720000 0.009 . 1 . . . . 69 L MD1 . 16340 1 939 . 1 1 70 70 LEU HD12 H 1 0.720000 0.009 . 1 . . . . 69 L MD1 . 16340 1 940 . 1 1 70 70 LEU HD13 H 1 0.720000 0.009 . 1 . . . . 69 L MD1 . 16340 1 941 . 1 1 70 70 LEU HD21 H 1 0.587000 0.003 . 1 . . . . 69 L MD2 . 16340 1 942 . 1 1 70 70 LEU HD22 H 1 0.587000 0.003 . 1 . . . . 69 L MD2 . 16340 1 943 . 1 1 70 70 LEU HD23 H 1 0.587000 0.003 . 1 . . . . 69 L MD2 . 16340 1 944 . 1 1 70 70 LEU HG H 1 1.223000 0.015 . 1 . . . . 69 L HG . 16340 1 945 . 1 1 70 70 LEU C C 13 177.977000 0.019 . 1 . . . . 69 L C . 16340 1 946 . 1 1 70 70 LEU CA C 13 56.839000 0.043 . 1 . . . . 69 L CA . 16340 1 947 . 1 1 70 70 LEU CB C 13 41.364000 0.021 . 1 . . . . 69 L CB . 16340 1 948 . 1 1 70 70 LEU CD1 C 13 24.310000 0.009 . 1 . . . . 69 L CD1 . 16340 1 949 . 1 1 70 70 LEU CD2 C 13 25.279000 0.028 . 1 . . . . 69 L CD2 . 16340 1 950 . 1 1 70 70 LEU CG C 13 26.720000 0.042 . 1 . . . . 69 L CG . 16340 1 951 . 1 1 70 70 LEU N N 15 120.347000 0.013 . 1 . . . . 69 L N . 16340 1 952 . 1 1 71 71 VAL H H 1 7.005000 0.004 . 1 . . . . 70 V H . 16340 1 953 . 1 1 71 71 VAL HA H 1 3.114000 0.014 . 1 . . . . 70 V HA . 16340 1 954 . 1 1 71 71 VAL HB H 1 1.964000 0.005 . 1 . . . . 70 V HB . 16340 1 955 . 1 1 71 71 VAL HG11 H 1 0.776000 0.007 . 1 . . . . 70 V MG1 . 16340 1 956 . 1 1 71 71 VAL HG12 H 1 0.776000 0.007 . 1 . . . . 70 V MG1 . 16340 1 957 . 1 1 71 71 VAL HG13 H 1 0.776000 0.007 . 1 . . . . 70 V MG1 . 16340 1 958 . 1 1 71 71 VAL HG21 H 1 0.630000 0.006 . 1 . . . . 70 V MG2 . 16340 1 959 . 1 1 71 71 VAL HG22 H 1 0.630000 0.006 . 1 . . . . 70 V MG2 . 16340 1 960 . 1 1 71 71 VAL HG23 H 1 0.630000 0.006 . 1 . . . . 70 V MG2 . 16340 1 961 . 1 1 71 71 VAL C C 13 177.817000 0.047 . 1 . . . . 70 V C . 16340 1 962 . 1 1 71 71 VAL CA C 13 66.132000 0.045 . 1 . . . . 70 V CA . 16340 1 963 . 1 1 71 71 VAL CB C 13 31.180000 0.026 . 1 . . . . 70 V CB . 16340 1 964 . 1 1 71 71 VAL CG1 C 13 21.222000 0.023 . 1 . . . . 70 V CG1 . 16340 1 965 . 1 1 71 71 VAL CG2 C 13 22.884000 0.024 . 1 . . . . 70 V CG2 . 16340 1 966 . 1 1 71 71 VAL N N 15 116.529000 0.048 . 1 . . . . 70 V N . 16340 1 967 . 1 1 72 72 LYS H H 1 7.401000 0.005 . 1 . . . . 71 K H . 16340 1 968 . 1 1 72 72 LYS HA H 1 3.991000 0.010 . 1 . . . . 71 K HA . 16340 1 969 . 1 1 72 72 LYS HB2 H 1 1.761000 0.013 . 2 . . . . 71 K HB2 . 16340 1 970 . 1 1 72 72 LYS HB3 H 1 1.829000 0.010 . 2 . . . . 71 K HB3 . 16340 1 971 . 1 1 72 72 LYS HD2 H 1 1.605000 0.017 . 1 . . . . 71 K HD2 . 16340 1 972 . 1 1 72 72 LYS HD3 H 1 1.605000 0.017 . 1 . . . . 71 K HD3 . 16340 1 973 . 1 1 72 72 LYS HE2 H 1 2.911000 0.007 . 1 . . . . 71 K HE2 . 16340 1 974 . 1 1 72 72 LYS HE3 H 1 2.911000 0.007 . 1 . . . . 71 K HE3 . 16340 1 975 . 1 1 72 72 LYS HG2 H 1 1.403000 0.007 . 2 . . . . 71 K HG2 . 16340 1 976 . 1 1 72 72 LYS HG3 H 1 1.488000 0.008 . 2 . . . . 71 K HG3 . 16340 1 977 . 1 1 72 72 LYS C C 13 177.969000 0.037 . 1 . . . . 71 K C . 16340 1 978 . 1 1 72 72 LYS CA C 13 58.589000 0.022 . 1 . . . . 71 K CA . 16340 1 979 . 1 1 72 72 LYS CB C 13 32.200000 0.029 . 1 . . . . 71 K CB . 16340 1 980 . 1 1 72 72 LYS CD C 13 29.058000 0.009 . 1 . . . . 71 K CD . 16340 1 981 . 1 1 72 72 LYS CE C 13 42.084000 0.039 . 1 . . . . 71 K CE . 16340 1 982 . 1 1 72 72 LYS CG C 13 25.149000 0.033 . 1 . . . . 71 K CG . 16340 1 983 . 1 1 72 72 LYS N N 15 117.955000 0.014 . 1 . . . . 71 K N . 16340 1 984 . 1 1 72 72 LYS NZ N 15 32.511000 0.000 . 1 . . . . 71 K NZ . 16340 1 985 . 1 1 73 73 LYS H H 1 7.447000 0.008 . 1 . . . . 72 K H . 16340 1 986 . 1 1 73 73 LYS HA H 1 4.124000 0.012 . 1 . . . . 72 K HA . 16340 1 987 . 1 1 73 73 LYS HB2 H 1 1.841000 0.007 . 1 . . . . 72 K HB2 . 16340 1 988 . 1 1 73 73 LYS HB3 H 1 1.841000 0.007 . 1 . . . . 72 K HB3 . 16340 1 989 . 1 1 73 73 LYS HD2 H 1 1.373000 0.020 . 2 . . . . 72 K HD2 . 16340 1 990 . 1 1 73 73 LYS HD3 H 1 1.601000 0.004 . 2 . . . . 72 K HD3 . 16340 1 991 . 1 1 73 73 LYS HE2 H 1 2.727000 0.013 . 2 . . . . 72 K HE2 . 16340 1 992 . 1 1 73 73 LYS HE3 H 1 2.826000 0.010 . 2 . . . . 72 K HE3 . 16340 1 993 . 1 1 73 73 LYS HG2 H 1 1.473000 0.016 . 2 . . . . 72 K HG2 . 16340 1 994 . 1 1 73 73 LYS HG3 H 1 1.538000 0.017 . 2 . . . . 72 K HG3 . 16340 1 995 . 1 1 73 73 LYS C C 13 177.935000 0.042 . 1 . . . . 72 K C . 16340 1 996 . 1 1 73 73 LYS CA C 13 57.931000 0.030 . 1 . . . . 72 K CA . 16340 1 997 . 1 1 73 73 LYS CB C 13 33.321000 0.022 . 1 . . . . 72 K CB . 16340 1 998 . 1 1 73 73 LYS CD C 13 29.508000 0.034 . 1 . . . . 72 K CD . 16340 1 999 . 1 1 73 73 LYS CE C 13 41.689000 0.032 . 1 . . . . 72 K CE . 16340 1 1000 . 1 1 73 73 LYS CG C 13 25.198000 0.070 . 1 . . . . 72 K CG . 16340 1 1001 . 1 1 73 73 LYS N N 15 117.081000 0.005 . 1 . . . . 72 K N . 16340 1 1002 . 1 1 73 73 LYS NZ N 15 32.468000 0.005 . 1 . . . . 72 K NZ . 16340 1 1003 . 1 1 74 74 ILE H H 1 7.401000 0.004 . 1 . . . . 73 I H . 16340 1 1004 . 1 1 74 74 ILE HA H 1 4.020000 0.012 . 1 . . . . 73 I HA . 16340 1 1005 . 1 1 74 74 ILE HB H 1 1.753000 0.009 . 1 . . . . 73 I HB . 16340 1 1006 . 1 1 74 74 ILE HD11 H 1 0.189000 0.005 . 1 . . . . 73 I MD . 16340 1 1007 . 1 1 74 74 ILE HD12 H 1 0.189000 0.005 . 1 . . . . 73 I MD . 16340 1 1008 . 1 1 74 74 ILE HD13 H 1 0.189000 0.005 . 1 . . . . 73 I MD . 16340 1 1009 . 1 1 74 74 ILE HG12 H 1 0.710000 0.009 . 2 . . . . 73 I HG12 . 16340 1 1010 . 1 1 74 74 ILE HG13 H 1 1.206000 0.003 . 2 . . . . 73 I HG13 . 16340 1 1011 . 1 1 74 74 ILE HG21 H 1 0.598000 0.012 . 1 . . . . 73 I MG . 16340 1 1012 . 1 1 74 74 ILE HG22 H 1 0.598000 0.012 . 1 . . . . 73 I MG . 16340 1 1013 . 1 1 74 74 ILE HG23 H 1 0.598000 0.012 . 1 . . . . 73 I MG . 16340 1 1014 . 1 1 74 74 ILE C C 13 176.234000 0.002 . 1 . . . . 73 I C . 16340 1 1015 . 1 1 74 74 ILE CA C 13 62.186000 0.030 . 1 . . . . 73 I CA . 16340 1 1016 . 1 1 74 74 ILE CB C 13 38.372000 0.037 . 1 . . . . 73 I CB . 16340 1 1017 . 1 1 74 74 ILE CD1 C 13 13.399000 0.043 . 1 . . . . 73 I CD1 . 16340 1 1018 . 1 1 74 74 ILE CG1 C 13 27.008000 0.023 . 1 . . . . 73 I CG1 . 16340 1 1019 . 1 1 74 74 ILE CG2 C 13 17.978000 0.037 . 1 . . . . 73 I CG2 . 16340 1 1020 . 1 1 74 74 ILE N N 15 114.523000 0.016 . 1 . . . . 73 I N . 16340 1 1021 . 1 1 75 75 SER H H 1 7.769000 0.004 . 1 . . . . 74 S H . 16340 1 1022 . 1 1 75 75 SER HA H 1 4.507000 0.009 . 1 . . . . 74 S HA . 16340 1 1023 . 1 1 75 75 SER HB2 H 1 3.878000 0.008 . 1 . . . . 74 S HB2 . 16340 1 1024 . 1 1 75 75 SER HB3 H 1 3.878000 0.008 . 1 . . . . 74 S HB3 . 16340 1 1025 . 1 1 75 75 SER C C 13 173.317000 0.021 . 1 . . . . 74 S C . 16340 1 1026 . 1 1 75 75 SER CA C 13 58.628000 0.023 . 1 . . . . 74 S CA . 16340 1 1027 . 1 1 75 75 SER CB C 13 63.966000 0.041 . 1 . . . . 74 S CB . 16340 1 1028 . 1 1 75 75 SER N N 15 117.324000 0.061 . 1 . . . . 74 S N . 16340 1 1029 . 1 1 76 76 GLN H H 1 7.642000 0.005 . 1 . . . . 75 Q H . 16340 1 1030 . 1 1 76 76 GLN HA H 1 4.144000 0.023 . 1 . . . . 75 Q HA . 16340 1 1031 . 1 1 76 76 GLN HB2 H 1 1.949000 0.006 . 2 . . . . 75 Q HB2 . 16340 1 1032 . 1 1 76 76 GLN HB3 H 1 2.109000 0.005 . 2 . . . . 75 Q HB3 . 16340 1 1033 . 1 1 76 76 GLN HE21 H 1 6.794000 0.005 . 2 . . . . 75 Q HE21 . 16340 1 1034 . 1 1 76 76 GLN HE22 H 1 7.503000 0.012 . 2 . . . . 75 Q HE22 . 16340 1 1035 . 1 1 76 76 GLN HG2 H 1 2.316000 0.009 . 1 . . . . 75 Q HG2 . 16340 1 1036 . 1 1 76 76 GLN HG3 H 1 2.316000 0.009 . 1 . . . . 75 Q HG3 . 16340 1 1037 . 1 1 76 76 GLN C C 13 180.378000 0.013 . 1 . . . . 75 Q C . 16340 1 1038 . 1 1 76 76 GLN CA C 13 58.157000 0.000 . 1 . . . . 75 Q CA . 16340 1 1039 . 1 1 76 76 GLN CB C 13 30.434000 0.025 . 1 . . . . 75 Q CB . 16340 1 1040 . 1 1 76 76 GLN CD C 13 181.306000 0.018 . 1 . . . . 75 Q CD . 16340 1 1041 . 1 1 76 76 GLN CG C 13 34.375000 0.038 . 1 . . . . 75 Q CG . 16340 1 1042 . 1 1 76 76 GLN N N 15 126.266000 0.026 . 1 . . . . 75 Q N . 16340 1 1043 . 1 1 76 76 GLN NE2 N 15 112.090000 0.025 . 1 . . . . 75 Q NE2 . 16340 1 stop_ save_