data_6322 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6322 _Entry.Title ; Chemical Shift assignment of the blue shifted inetrmediate state of Delta25-PYP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-09-23 _Entry.Accession_date 2004-09-23 _Entry.Last_release_date 2005-07-25 _Entry.Original_release_date 2005-07-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Cedric Bernard . . . 6322 2 Klaartje Houben . . . 6322 3 Nocky Derix . M. . 6322 4 David Marks . . . 6322 5 Michael 'van der Horst' . . . 6322 6 Klaas Hellingwerf . . . 6322 7 Rolf Boelens . . . 6322 8 Robert Kaptein . . . 6322 9 Nico 'van Nuland' . A.J. . 6322 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6322 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 492 6322 '13C chemical shifts' 180 6322 '15N chemical shifts' 99 6322 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-07-25 2004-09-23 original author . 6322 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6321 'Delta25-PYP ground State' 6322 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6322 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16004868 _Citation.Full_citation . _Citation.Title ; The solution structure of a transient photoreceptor intermediate: delta25 photoactive yellow protein. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Structure (Cambridge, MA, U. S.)' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 953 _Citation.Page_last 962 _Citation.Year 2005 _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 Cedric Bernard . . . 6322 1 2 Klaartje Houben . . . 6322 1 3 Nocky Derix . M. . 6322 1 4 David Marks . . . 6322 1 5 Michael 'van der Horst' . A. . 6322 1 6 Klaas Hellingwerf . J. . 6322 1 7 Rolf Boelens . . . 6322 1 8 Robert Kaptein . . . 6322 1 9 Nico 'van Nuland' . A. . 6322 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_molecular_system _Assembly.Sf_category assembly _Assembly.Sf_framecode molecular_system _Assembly.Entry_ID 6322 _Assembly.ID 1 _Assembly.Name delta25-PYP _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 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6322 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Delta25-PYP light state' 1 $Delta25-PYP . . . native . . . . . 6322 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID delta25-PYP system 6322 1 delta25-PYP abbreviation 6322 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Delta25-PYP _Entity.Sf_category entity _Entity.Sf_framecode Delta25-PYP _Entity.Entry_ID 6322 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Delta25-PYP light state' _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 ; LAFGAIQLDGDGNILQYNAA EGDITGRDPKQVIGKNFFKD VAPCTDSPEFYGKFKEGVAS GNLNTMFEYTFDYQMTPTKV KVHMKKALSGDSYWVFVKRV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 100 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18122 . PYP . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 2 no BMRB 6321 . Delta25-PYP . . . . . 100.00 100 100.00 100.00 4.10e-67 . . . . 6322 1 3 no PDB 1D7E . "Crystal Structure Of The P65 Crystal Form Of Photoactive Yellow Protein" . . . . . 100.00 122 100.00 100.00 4.32e-67 . . . . 6322 1 4 no PDB 1F98 . "Crystal Structure Of The Photoactive Yellow Protein Mutant T50v" . . . . . 100.00 125 99.00 99.00 2.16e-66 . . . . 6322 1 5 no PDB 1F9I . "Crystal Structure Of The Photoactive Yellow Protein Mutant Y42f" . . . . . 100.00 125 99.00 100.00 1.66e-66 . . . . 6322 1 6 no PDB 1GSV . "Crystal Structure Of The P65 Crystal Form Of Photoactive Yellow Protein G47s Mutant" . . . . . 100.00 125 99.00 99.00 1.91e-66 . . . . 6322 1 7 no PDB 1GSW . "Crystal Structure Of The P65 Crystal Form Of Photoactive Yellow Protein G51s Mutant" . . . . . 100.00 125 99.00 99.00 1.91e-66 . . . . 6322 1 8 no PDB 1GSX . "Crystal Structure Of The P65 Crystal Form Of Photoactive Yellow Protein G47sG51S MUTANT" . . . . . 100.00 125 98.00 98.00 9.10e-66 . . . . 6322 1 9 no PDB 1KOU . "Crystal Structure Of The Photoactive Yellow Protein Reconstituted With Caffeic Acid At 1.16 A Resolution" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 10 no PDB 1NWZ . "Pyp Ultra-High Resolution Structure Of A Bacterial Photoreceptor" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 11 no PDB 1ODV . "Photoactive Yellow Protein 1-25 Deletion Mutant" . . . . . 100.00 100 100.00 100.00 4.10e-67 . . . . 6322 1 12 no PDB 1OT6 . "Cryotrapped Crystal Structure Of The E46q Mutant Of Photoactive Yellow Protein Under Continuous Illumination At 110k" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6322 1 13 no PDB 1OT9 . "Cryotrapped State In Wild Type Photoactive Yellow Protein, Induced With Continuous Illumination At 110k" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 14 no PDB 1OTA . "E46q Mutant Of Photoactive Yellow Protein, P63 At 295k" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6322 1 15 no PDB 1OTB . "Wild Type Photoactive Yellow Protein, P63 At 295k" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 16 no PDB 1OTE . "E46q Mutant Of Photoactive Yellow Protein, P65 At 110k" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6322 1 17 no PDB 1OTI . "E46q Mutant Of Photoactive Yellow Protein, P65 At 295k" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6322 1 18 no PDB 1S1Y . "Photoactivated Chromophore Conformation In Photoactive Yellow Protein (E46q Mutant) From 10 Microseconds To 3 Milliseconds" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6322 1 19 no PDB 1S1Z . "Photoactivated Chromophore Conformation In Photoactive Yellow Protein (E46q Mutant) From 10 To 500 Nanoseconds" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6322 1 20 no PDB 1S4R . "Structure Of A Reaction Intermediate In The Photocycle Of Pyp Extracted By A Svd-Driven Analysis" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 21 no PDB 1S4S . "Reaction Intermediate In The Photocycle Of Pyp, Intermediate Occupied Between 100 Micro-Seconds To 5 Milli- Seconds" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 22 no PDB 1T18 . "Early Intermediate Ie1 From Time-Resolved Crystallography Of The E46q Mutant Of Pyp" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6322 1 23 no PDB 1T19 . "Early Intermediate Ie2 From Time-Resolved Crystallography Of The E46q Mutant Of Pyp" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6322 1 24 no PDB 1T1A . "Late Intermediate Il1 From Time-Resolved Crystallography Of The E46q Mutant Of Pyp" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6322 1 25 no PDB 1T1B . "Late Intermediate Il2 From Time-Resolved Crystallography Of The E46q Mutant Of Pyp" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6322 1 26 no PDB 1T1C . "Late Intermediate Il3 From Time-Resolved Crystallography Of The E46q Mutant Of Pyp" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6322 1 27 no PDB 1TS0 . "Structure Of The Pb1 Intermediate From Time-Resolved Laue Crystallography" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 28 no PDB 1TS6 . "Structure Of The Pb2 Intermediate From Time-Resolved Laue Crystallography" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 29 no PDB 1TS7 . "Structure Of The Pr Cis Wobble And Pr E46q Intermediates From Time-resolved Laue Crystallography" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 30 no PDB 1TS8 . "Structure Of The Pr Cis Planar Intermediate From Time- Resolved Laue Crystallography" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 31 no PDB 1UGU . "Crystal Structure Of Pyp E46q Mutant" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6322 1 32 no PDB 1UWN . "The Initial Events In The Photocycle Of Photoactive Yellow Protein: A Common Mechanism On Light Activation In Photoreceptor Pro" . . . . . 100.00 125 97.00 97.00 5.36e-64 . . . . 6322 1 33 no PDB 1UWP . "Initial Events In The Photocycle Of Photoactive Yellow Protein" . . . . . 100.00 125 97.00 97.00 5.36e-64 . . . . 6322 1 34 no PDB 1XFN . "Nmr Structure Of The Ground State Of The Photoactive Yellow Protein Lacking The N-Terminal Part" . . . . . 100.00 113 100.00 100.00 1.85e-67 . . . . 6322 1 35 no PDB 1XFQ . "Structure Of The Blue Shifted Intermediate State Of The Photoactive Yellow Protein Lacking The N-Terminal Part" . . . . . 100.00 113 100.00 100.00 1.85e-67 . . . . 6322 1 36 no PDB 2D01 . "Wild Type Photoactive Yellow Protein, P65 Form" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 37 no PDB 2D02 . "R52q Mutant Of Photoactive Yellow Protein, P65 Form" . . . . . 100.00 125 99.00 100.00 2.00e-66 . . . . 6322 1 38 no PDB 2I9V . "Structural Role Of Y98 In Pyp: Effects On Fluorescence, Gateway And Photocycle Recovery" . . . . . 100.00 125 99.00 99.00 4.24e-66 . . . . 6322 1 39 no PDB 2KX6 . "Signaling State Of Photoactive Yellow Protein" . . . . . 100.00 130 100.00 100.00 4.87e-67 . . . . 6322 1 40 no PDB 2PHY . "Photoactive Yellow Protein, Dark State (Unbleached)" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 41 no PDB 2PYP . "Photoactive Yellow Protein, Photostationary State, 50% Ground State, 50% Bleached" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 42 no PDB 2PYR . "Photoactive Yellow Protein, 1 Nanosecond Intermediate (287k)" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 43 no PDB 2QJ5 . "Pyp Ultra-High Resolution Of A Bacterial Photoreceptor" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 44 no PDB 2QJ7 . "Pyp Ultra-High Resolution Of A Bacterial Photoreceptor" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 45 no PDB 2QWS . "Neutron And X-Ray Structural Studies Of Short Hydrogen Bonds In Photoactive Yellow Protein (Pyp)" . . . . . 100.00 125 100.00 100.00 3.98e-67 . . . . 6322 1 46 no PDB 2ZOH . "X-Ray Crystal Structure Of Photoactive Yellow Protein, Wild Type, At 295k" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 47 no PDB 2ZOI . "Neutron Crystal Structure Of Photoactive Yellow Protein, Wild Type, At 295k" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 48 no PDB 3PHY . "Photoactive Yellow Protein, Dark State (Unbleached), Solution Structure, Nmr, 26 Structures" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 49 no PDB 3PYP . "Photoactive Yellow Protein, Cryotrapped Early Light Cycle Intermediate" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 50 no PDB 3UMD . "Structure Of Pb Intermediate Of Photoactive Yellow Protein (Pyp) At Ph 4." . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 51 no PDB 3UME . "Structure Of Pb Intermediate Of Photoactive Yellow Protein (Pyp) At Ph 7" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 52 no PDB 3VE3 . "Structure Of Ict Intermediate From Time-resolved Laue Crystallography" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 53 no PDB 3VE4 . "Structures Of Ict And Pr1 Intermediates From Time-resolved Laue Crystallography" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 54 no PDB 4B9O . "The Pr0 Photocycle Intermediate Of Photoactive Yellow Protein" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 55 no PDB 4BBT . "The Pr1 Photocycle Intermediate Of Photoactive Yellow Protein" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 56 no PDB 4BBU . "The Pr2 Photocycle Intermediate Of Photoactive Yellow Protein" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 57 no PDB 4BBV . "The Pb0 Photocycle Intermediate Of Photoactive Yellow Protein" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 58 no PDB 4HY8 . "Structures Of Pr1 And Pr2 Intermediates From Time-resolved Laue Crystallography" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 59 no PDB 4I38 . "Structures Of It Intermediates From Time-resolved Laue Crystallography Collected At 14id-b, Aps" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 60 no PDB 4I39 . "Structures Of Ict And Pr1 Intermediates From Time-resolved Laue Crystallography Collected At 14id-b, Aps" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 61 no PDB 4I3A . "Structures Of Pr1 And Pr2 Intermediates From Time-resolved Laue Crystallography Collected At 14id-b, Aps" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 62 no PDB 4I3I . "Structures Of It Intermediate Of Photoactive Yellow Prtein E46q Muntant From Time-resolved Laue Crystallography Collected At 14" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6322 1 63 no PDB 4I3J . "Structures Of Pr1 Intermediate Of Photoactive Yellow Prtein E46q Muntant From Time-resolved Laue Crystallography Collected At 1" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6322 1 64 no PDB 4WL9 . "Time Resolved Serial Femtosecond Crystallography Captures High Resolution Intermediates Of Pyp" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 65 no PDB 4WLA . "Time Resolved Serial Femtosecond Crystallography Captures High Resolution Intermediates Of Pyp" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 66 no EMBL CAA67391 . "photoactive yellow protein [Halorhodospira halophila]" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 67 no GB AAA61735 . "photoactive yellow protein [Halorhodospira halophila]" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 68 no GB AAB28014 . "photoactive yellow protein, PYP [Ectothiorhodospira halophila, Peptide, 125 aa]" . . . . . 100.00 125 99.00 100.00 1.19e-66 . . . . 6322 1 69 no SP P16113 . "RecName: Full=Photoactive yellow protein; Short=PYP [Halorhodospira halophila]" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6322 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID photoreceptor 6322 1 'signaling protein' 6322 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Delta25-PYP light state' common 6322 1 delta25-PYP abbreviation 6322 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 . LEU . 6322 1 2 . ALA . 6322 1 3 . PHE . 6322 1 4 . GLY . 6322 1 5 . ALA . 6322 1 6 . ILE . 6322 1 7 . GLN . 6322 1 8 . LEU . 6322 1 9 . ASP . 6322 1 10 . GLY . 6322 1 11 . ASP . 6322 1 12 . GLY . 6322 1 13 . ASN . 6322 1 14 . ILE . 6322 1 15 . LEU . 6322 1 16 . GLN . 6322 1 17 . TYR . 6322 1 18 . ASN . 6322 1 19 . ALA . 6322 1 20 . ALA . 6322 1 21 . GLU . 6322 1 22 . GLY . 6322 1 23 . ASP . 6322 1 24 . ILE . 6322 1 25 . THR . 6322 1 26 . GLY . 6322 1 27 . ARG . 6322 1 28 . ASP . 6322 1 29 . PRO . 6322 1 30 . LYS . 6322 1 31 . GLN . 6322 1 32 . VAL . 6322 1 33 . ILE . 6322 1 34 . GLY . 6322 1 35 . LYS . 6322 1 36 . ASN . 6322 1 37 . PHE . 6322 1 38 . PHE . 6322 1 39 . LYS . 6322 1 40 . ASP . 6322 1 41 . VAL . 6322 1 42 . ALA . 6322 1 43 . PRO . 6322 1 44 . CYS . 6322 1 45 . THR . 6322 1 46 . ASP . 6322 1 47 . SER . 6322 1 48 . PRO . 6322 1 49 . GLU . 6322 1 50 . PHE . 6322 1 51 . TYR . 6322 1 52 . GLY . 6322 1 53 . LYS . 6322 1 54 . PHE . 6322 1 55 . LYS . 6322 1 56 . GLU . 6322 1 57 . GLY . 6322 1 58 . VAL . 6322 1 59 . ALA . 6322 1 60 . SER . 6322 1 61 . GLY . 6322 1 62 . ASN . 6322 1 63 . LEU . 6322 1 64 . ASN . 6322 1 65 . THR . 6322 1 66 . MET . 6322 1 67 . PHE . 6322 1 68 . GLU . 6322 1 69 . TYR . 6322 1 70 . THR . 6322 1 71 . PHE . 6322 1 72 . ASP . 6322 1 73 . TYR . 6322 1 74 . GLN . 6322 1 75 . MET . 6322 1 76 . THR . 6322 1 77 . PRO . 6322 1 78 . THR . 6322 1 79 . LYS . 6322 1 80 . VAL . 6322 1 81 . LYS . 6322 1 82 . VAL . 6322 1 83 . HIS . 6322 1 84 . MET . 6322 1 85 . LYS . 6322 1 86 . LYS . 6322 1 87 . ALA . 6322 1 88 . LEU . 6322 1 89 . SER . 6322 1 90 . GLY . 6322 1 91 . ASP . 6322 1 92 . SER . 6322 1 93 . TYR . 6322 1 94 . TRP . 6322 1 95 . VAL . 6322 1 96 . PHE . 6322 1 97 . VAL . 6322 1 98 . LYS . 6322 1 99 . ARG . 6322 1 100 . VAL . 6322 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 . LEU 1 1 6322 1 . ALA 2 2 6322 1 . PHE 3 3 6322 1 . GLY 4 4 6322 1 . ALA 5 5 6322 1 . ILE 6 6 6322 1 . GLN 7 7 6322 1 . LEU 8 8 6322 1 . ASP 9 9 6322 1 . GLY 10 10 6322 1 . ASP 11 11 6322 1 . GLY 12 12 6322 1 . ASN 13 13 6322 1 . ILE 14 14 6322 1 . LEU 15 15 6322 1 . GLN 16 16 6322 1 . TYR 17 17 6322 1 . ASN 18 18 6322 1 . ALA 19 19 6322 1 . ALA 20 20 6322 1 . GLU 21 21 6322 1 . GLY 22 22 6322 1 . ASP 23 23 6322 1 . ILE 24 24 6322 1 . THR 25 25 6322 1 . GLY 26 26 6322 1 . ARG 27 27 6322 1 . ASP 28 28 6322 1 . PRO 29 29 6322 1 . LYS 30 30 6322 1 . GLN 31 31 6322 1 . VAL 32 32 6322 1 . ILE 33 33 6322 1 . GLY 34 34 6322 1 . LYS 35 35 6322 1 . ASN 36 36 6322 1 . PHE 37 37 6322 1 . PHE 38 38 6322 1 . LYS 39 39 6322 1 . ASP 40 40 6322 1 . VAL 41 41 6322 1 . ALA 42 42 6322 1 . PRO 43 43 6322 1 . CYS 44 44 6322 1 . THR 45 45 6322 1 . ASP 46 46 6322 1 . SER 47 47 6322 1 . PRO 48 48 6322 1 . GLU 49 49 6322 1 . PHE 50 50 6322 1 . TYR 51 51 6322 1 . GLY 52 52 6322 1 . LYS 53 53 6322 1 . PHE 54 54 6322 1 . LYS 55 55 6322 1 . GLU 56 56 6322 1 . GLY 57 57 6322 1 . VAL 58 58 6322 1 . ALA 59 59 6322 1 . SER 60 60 6322 1 . GLY 61 61 6322 1 . ASN 62 62 6322 1 . LEU 63 63 6322 1 . ASN 64 64 6322 1 . THR 65 65 6322 1 . MET 66 66 6322 1 . PHE 67 67 6322 1 . GLU 68 68 6322 1 . TYR 69 69 6322 1 . THR 70 70 6322 1 . PHE 71 71 6322 1 . ASP 72 72 6322 1 . TYR 73 73 6322 1 . GLN 74 74 6322 1 . MET 75 75 6322 1 . THR 76 76 6322 1 . PRO 77 77 6322 1 . THR 78 78 6322 1 . LYS 79 79 6322 1 . VAL 80 80 6322 1 . LYS 81 81 6322 1 . VAL 82 82 6322 1 . HIS 83 83 6322 1 . MET 84 84 6322 1 . LYS 85 85 6322 1 . LYS 86 86 6322 1 . ALA 87 87 6322 1 . LEU 88 88 6322 1 . SER 89 89 6322 1 . GLY 90 90 6322 1 . ASP 91 91 6322 1 . SER 92 92 6322 1 . TYR 93 93 6322 1 . TRP 94 94 6322 1 . VAL 95 95 6322 1 . PHE 96 96 6322 1 . VAL 97 97 6322 1 . LYS 98 98 6322 1 . ARG 99 99 6322 1 . VAL 100 100 6322 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6322 _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 $Delta25-PYP . 1053 organism . 'Ectothiorhodospira halophila' 'Ectothiorhodospira halophila' . . Bacteria Protista Ectothiorhodospira halophila . . . . . . . . . . . . . . . . . . . . . 6322 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 6322 _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 $Delta25-PYP . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 6322 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6322 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Delta25-PYP light state' '[U-13C; U-15N]' . . 1 $Delta25-PYP . . 1 . . mM . . . . 6322 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 6322 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6322 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Delta25-PYP light state' [U-15N] . . 1 $Delta25-PYP . . 1 . . mM . . . . 6322 2 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 6322 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 6322 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 0 pH 6322 1 temperature 293 0 K 6322 1 stop_ save_ ############################ # Computer software used # ############################ save_software _Software.Sf_category software _Software.Sf_framecode software _Software.Entry_ID 6322 _Software.ID 1 _Software.Name NMRview _Software.Version 5.0.4 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6322 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6322 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 6322 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6322 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 900 . . . 6322 1 2 NMR_spectrometer_2 Bruker Avance . 750 . . . 6322 1 3 NMR_spectrometer_3 Bruker Avance . 500 . . . 6322 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 6322 _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 '1H15N HSQC' . . . . . . . . . . . . . . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6322 1 2 '1H 2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6322 1 3 '1H 2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6322 1 4 '1H 15N NOESY HSQC' . . . . . . . . . . . . . . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6322 1 5 '1H 15N TOCSY HSQC' . . . . . . . . . . . . . . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6322 1 6 HNCA . . . . . . . . . . . . . . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6322 1 7 CBCA(CO)NH . . . . . . . . . . . . . . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6322 1 8 HNCACB . . . . . . . . . . . . . . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6322 1 9 '13C Filtered 2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6322 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6322 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6322 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H 2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6322 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H 2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6322 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H 15N NOESY HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6322 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H 15N TOCSY HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6322 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6322 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6322 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 6322 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '13C Filtered 2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6322 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 external direct . . . . 1 $entry_citation . . 1 $entry_citation 6322 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_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 6322 _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 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6322 1 . . 2 $sample_2 . 6322 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 LEU HB2 H 1 1.449 0.000 . 1 . . . . . . . . 6322 1 2 . 1 1 1 1 LEU HB3 H 1 1.368 0.000 . 1 . . . . . . . . 6322 1 3 . 1 1 1 1 LEU CA C 13 55.480 0.000 . 1 . . . . . . . . 6322 1 4 . 1 1 1 1 LEU HA H 1 4.066 0.000 . 1 . . . . . . . . 6322 1 5 . 1 1 1 1 LEU HG H 1 0.945 0.000 . 1 . . . . . . . . 6322 1 6 . 1 1 1 1 LEU N N 15 121.141 0.000 . 1 . . . . . . . . 6322 1 7 . 1 1 1 1 LEU H H 1 7.975 0.000 . 1 . . . . . . . . 6322 1 8 . 1 1 1 1 LEU HD21 H 1 0.389 0.000 . 1 . . . . . . . . 6322 1 9 . 1 1 1 1 LEU HD22 H 1 0.389 0.000 . 1 . . . . . . . . 6322 1 10 . 1 1 1 1 LEU HD23 H 1 0.389 0.000 . 1 . . . . . . . . 6322 1 11 . 1 1 2 2 ALA CA C 13 52.945 0.000 . 1 . . . . . . . . 6322 1 12 . 1 1 2 2 ALA CB C 13 19.644 0.000 . 1 . . . . . . . . 6322 1 13 . 1 1 2 2 ALA HA H 1 4.419 0.000 . 1 . . . . . . . . 6322 1 14 . 1 1 2 2 ALA N N 15 123.387 0.000 . 1 . . . . . . . . 6322 1 15 . 1 1 2 2 ALA H H 1 7.619 0.000 . 1 . . . . . . . . 6322 1 16 . 1 1 2 2 ALA HB1 H 1 0.994 0.000 . 1 . . . . . . . . 6322 1 17 . 1 1 2 2 ALA HB2 H 1 0.994 0.000 . 1 . . . . . . . . 6322 1 18 . 1 1 2 2 ALA HB3 H 1 0.994 0.000 . 1 . . . . . . . . 6322 1 19 . 1 1 3 3 PHE CA C 13 56.055 0.000 . 1 . . . . . . . . 6322 1 20 . 1 1 3 3 PHE CB C 13 30.302 0.000 . 1 . . . . . . . . 6322 1 21 . 1 1 4 4 GLY CA C 13 45.533 0.000 . 1 . . . . . . . . 6322 1 22 . 1 1 4 4 GLY N N 15 111.250 0.000 . 1 . . . . . . . . 6322 1 23 . 1 1 4 4 GLY H H 1 8.562 0.000 . 1 . . . . . . . . 6322 1 24 . 1 1 4 4 GLY HA2 H 1 3.985 0.000 . 1 . . . . . . . . 6322 1 25 . 1 1 5 5 ALA CA C 13 51.601 0.000 . 1 . . . . . . . . 6322 1 26 . 1 1 5 5 ALA CB C 13 22.652 0.000 . 1 . . . . . . . . 6322 1 27 . 1 1 5 5 ALA HA H 1 5.226 0.000 . 1 . . . . . . . . 6322 1 28 . 1 1 5 5 ALA N N 15 126.476 0.000 . 1 . . . . . . . . 6322 1 29 . 1 1 5 5 ALA H H 1 8.543 0.000 . 1 . . . . . . . . 6322 1 30 . 1 1 5 5 ALA HB1 H 1 1.563 0.000 . 1 . . . . . . . . 6322 1 31 . 1 1 5 5 ALA HB2 H 1 1.563 0.000 . 1 . . . . . . . . 6322 1 32 . 1 1 5 5 ALA HB3 H 1 1.563 0.000 . 1 . . . . . . . . 6322 1 33 . 1 1 6 6 ILE CA C 13 61.003 0.000 . 1 . . . . . . . . 6322 1 34 . 1 1 6 6 ILE CB C 13 41.185 0.000 . 1 . . . . . . . . 6322 1 35 . 1 1 6 6 ILE HA H 1 4.576 0.000 . 1 . . . . . . . . 6322 1 36 . 1 1 6 6 ILE HB H 1 1.413 0.000 . 1 . . . . . . . . 6322 1 37 . 1 1 6 6 ILE N N 15 124.929 0.000 . 1 . . . . . . . . 6322 1 38 . 1 1 6 6 ILE H H 1 9.294 0.000 . 1 . . . . . . . . 6322 1 39 . 1 1 6 6 ILE HG12 H 1 0.539 0.000 . 1 . . . . . . . . 6322 1 40 . 1 1 6 6 ILE HG13 H 1 0.779 0.000 . 1 . . . . . . . . 6322 1 41 . 1 1 7 7 GLN HE21 H 1 7.104 0.000 . 1 . . . . . . . . 6322 1 42 . 1 1 7 7 GLN HE22 H 1 6.646 0.000 . 1 . . . . . . . . 6322 1 43 . 1 1 7 7 GLN CA C 13 54.123 0.000 . 1 . . . . . . . . 6322 1 44 . 1 1 7 7 GLN CB C 13 29.332 0.000 . 1 . . . . . . . . 6322 1 45 . 1 1 7 7 GLN HA H 1 4.085 0.000 . 1 . . . . . . . . 6322 1 46 . 1 1 7 7 GLN N N 15 129.290 0.000 . 1 . . . . . . . . 6322 1 47 . 1 1 7 7 GLN NE2 N 15 110.150 0.000 . 1 . . . . . . . . 6322 1 48 . 1 1 7 7 GLN H H 1 8.394 0.000 . 1 . . . . . . . . 6322 1 49 . 1 1 7 7 GLN HB2 H 1 1.504 0.000 . 1 . . . . . . . . 6322 1 50 . 1 1 7 7 GLN HG2 H 1 0.730 0.000 . 1 . . . . . . . . 6322 1 51 . 1 1 8 8 LEU HB2 H 1 1.634 0.000 . 1 . . . . . . . . 6322 1 52 . 1 1 8 8 LEU HB3 H 1 1.749 0.000 . 1 . . . . . . . . 6322 1 53 . 1 1 8 8 LEU CA C 13 53.254 0.000 . 1 . . . . . . . . 6322 1 54 . 1 1 8 8 LEU CB C 13 46.793 0.000 . 1 . . . . . . . . 6322 1 55 . 1 1 8 8 LEU HA H 1 5.461 0.000 . 1 . . . . . . . . 6322 1 56 . 1 1 8 8 LEU HG H 1 1.251 0.000 . 1 . . . . . . . . 6322 1 57 . 1 1 8 8 LEU N N 15 128.358 0.000 . 1 . . . . . . . . 6322 1 58 . 1 1 8 8 LEU H H 1 9.454 0.000 . 1 . . . . . . . . 6322 1 59 . 1 1 8 8 LEU HD11 H 1 0.228 0.000 . 1 . . . . . . . . 6322 1 60 . 1 1 8 8 LEU HD12 H 1 0.228 0.000 . 1 . . . . . . . . 6322 1 61 . 1 1 8 8 LEU HD13 H 1 0.228 0.000 . 1 . . . . . . . . 6322 1 62 . 1 1 8 8 LEU HD21 H 1 -0.489 0.000 . 1 . . . . . . . . 6322 1 63 . 1 1 8 8 LEU HD22 H 1 -0.489 0.000 . 1 . . . . . . . . 6322 1 64 . 1 1 8 8 LEU HD23 H 1 -0.489 0.000 . 1 . . . . . . . . 6322 1 65 . 1 1 9 9 ASP CA C 13 52.464 0.000 . 1 . . . . . . . . 6322 1 66 . 1 1 9 9 ASP CB C 13 41.992 0.000 . 1 . . . . . . . . 6322 1 67 . 1 1 9 9 ASP HA H 1 5.084 0.000 . 1 . . . . . . . . 6322 1 68 . 1 1 9 9 ASP N N 15 118.649 0.000 . 1 . . . . . . . . 6322 1 69 . 1 1 9 9 ASP H H 1 8.341 0.000 . 1 . . . . . . . . 6322 1 70 . 1 1 9 9 ASP HB2 H 1 2.761 0.000 . 1 . . . . . . . . 6322 1 71 . 1 1 10 10 GLY CA C 13 47.794 0.000 . 1 . . . . . . . . 6322 1 72 . 1 1 10 10 GLY N N 15 103.593 0.000 . 1 . . . . . . . . 6322 1 73 . 1 1 10 10 GLY H H 1 8.792 0.000 . 1 . . . . . . . . 6322 1 74 . 1 1 10 10 GLY HA2 H 1 3.900 0.000 . 1 . . . . . . . . 6322 1 75 . 1 1 11 11 ASP HB2 H 1 2.678 0.000 . 1 . . . . . . . . 6322 1 76 . 1 1 11 11 ASP HB3 H 1 2.876 0.000 . 1 . . . . . . . . 6322 1 77 . 1 1 11 11 ASP CA C 13 54.403 0.000 . 1 . . . . . . . . 6322 1 78 . 1 1 11 11 ASP CB C 13 43.053 0.000 . 1 . . . . . . . . 6322 1 79 . 1 1 11 11 ASP HA H 1 5.077 0.000 . 1 . . . . . . . . 6322 1 80 . 1 1 11 11 ASP N N 15 116.999 0.000 . 1 . . . . . . . . 6322 1 81 . 1 1 11 11 ASP H H 1 8.051 0.000 . 1 . . . . . . . . 6322 1 82 . 1 1 12 12 GLY HA2 H 1 3.593 0.000 . 1 . . . . . . . . 6322 1 83 . 1 1 12 12 GLY HA3 H 1 4.443 0.000 . 1 . . . . . . . . 6322 1 84 . 1 1 12 12 GLY CA C 13 46.142 0.000 . 1 . . . . . . . . 6322 1 85 . 1 1 12 12 GLY N N 15 108.900 0.000 . 1 . . . . . . . . 6322 1 86 . 1 1 12 12 GLY H H 1 8.683 0.000 . 1 . . . . . . . . 6322 1 87 . 1 1 13 13 ASN HB2 H 1 2.250 0.000 . 1 . . . . . . . . 6322 1 88 . 1 1 13 13 ASN HD22 H 1 7.326 0.000 . 1 . . . . . . . . 6322 1 89 . 1 1 13 13 ASN HB3 H 1 2.978 0.000 . 1 . . . . . . . . 6322 1 90 . 1 1 13 13 ASN HD21 H 1 8.545 0.000 . 1 . . . . . . . . 6322 1 91 . 1 1 13 13 ASN CA C 13 53.756 0.000 . 1 . . . . . . . . 6322 1 92 . 1 1 13 13 ASN CB C 13 38.895 0.000 . 1 . . . . . . . . 6322 1 93 . 1 1 13 13 ASN HA H 1 5.023 0.000 . 1 . . . . . . . . 6322 1 94 . 1 1 13 13 ASN N N 15 122.163 0.000 . 1 . . . . . . . . 6322 1 95 . 1 1 13 13 ASN ND2 N 15 119.458 0.000 . 1 . . . . . . . . 6322 1 96 . 1 1 13 13 ASN H H 1 8.975 0.000 . 1 . . . . . . . . 6322 1 97 . 1 1 14 14 ILE HG12 H 1 0.732 0.000 . 1 . . . . . . . . 6322 1 98 . 1 1 14 14 ILE HG13 H 1 0.762 0.000 . 1 . . . . . . . . 6322 1 99 . 1 1 14 14 ILE CA C 13 54.954 0.000 . 1 . . . . . . . . 6322 1 100 . 1 1 14 14 ILE CB C 13 38.168 0.000 . 1 . . . . . . . . 6322 1 101 . 1 1 14 14 ILE HA H 1 4.039 0.000 . 1 . . . . . . . . 6322 1 102 . 1 1 14 14 ILE HB H 1 2.045 0.000 . 1 . . . . . . . . 6322 1 103 . 1 1 14 14 ILE N N 15 120.411 0.000 . 1 . . . . . . . . 6322 1 104 . 1 1 14 14 ILE H H 1 8.757 0.000 . 1 . . . . . . . . 6322 1 105 . 1 1 14 14 ILE HD11 H 1 0.647 0.000 . 1 . . . . . . . . 6322 1 106 . 1 1 14 14 ILE HD12 H 1 0.647 0.000 . 1 . . . . . . . . 6322 1 107 . 1 1 14 14 ILE HD13 H 1 0.647 0.000 . 1 . . . . . . . . 6322 1 108 . 1 1 14 14 ILE HG21 H 1 0.306 0.000 . 1 . . . . . . . . 6322 1 109 . 1 1 14 14 ILE HG22 H 1 0.306 0.000 . 1 . . . . . . . . 6322 1 110 . 1 1 14 14 ILE HG23 H 1 0.306 0.000 . 1 . . . . . . . . 6322 1 111 . 1 1 15 15 LEU CA C 13 55.911 0.000 . 1 . . . . . . . . 6322 1 112 . 1 1 15 15 LEU CB C 13 43.520 0.000 . 1 . . . . . . . . 6322 1 113 . 1 1 15 15 LEU HA H 1 4.355 0.000 . 1 . . . . . . . . 6322 1 114 . 1 1 15 15 LEU HG H 1 1.308 0.000 . 1 . . . . . . . . 6322 1 115 . 1 1 15 15 LEU N N 15 130.558 0.000 . 1 . . . . . . . . 6322 1 116 . 1 1 15 15 LEU H H 1 9.579 0.000 . 1 . . . . . . . . 6322 1 117 . 1 1 15 15 LEU HB2 H 1 1.419 0.000 . 1 . . . . . . . . 6322 1 118 . 1 1 15 15 LEU HD11 H 1 0.766 0.000 . 1 . . . . . . . . 6322 1 119 . 1 1 15 15 LEU HD12 H 1 0.766 0.000 . 1 . . . . . . . . 6322 1 120 . 1 1 15 15 LEU HD13 H 1 0.766 0.000 . 1 . . . . . . . . 6322 1 121 . 1 1 15 15 LEU HD21 H 1 0.728 0.000 . 1 . . . . . . . . 6322 1 122 . 1 1 15 15 LEU HD22 H 1 0.728 0.000 . 1 . . . . . . . . 6322 1 123 . 1 1 15 15 LEU HD23 H 1 0.728 0.000 . 1 . . . . . . . . 6322 1 124 . 1 1 16 16 GLN HE21 H 1 7.606 0.000 . 1 . . . . . . . . 6322 1 125 . 1 1 16 16 GLN HE22 H 1 7.092 0.000 . 1 . . . . . . . . 6322 1 126 . 1 1 16 16 GLN CA C 13 55.983 0.000 . 1 . . . . . . . . 6322 1 127 . 1 1 16 16 GLN CB C 13 33.571 0.000 . 1 . . . . . . . . 6322 1 128 . 1 1 16 16 GLN HA H 1 4.466 0.000 . 1 . . . . . . . . 6322 1 129 . 1 1 16 16 GLN N N 15 114.540 0.000 . 1 . . . . . . . . 6322 1 130 . 1 1 16 16 GLN NE2 N 15 112.599 0.000 . 1 . . . . . . . . 6322 1 131 . 1 1 16 16 GLN H H 1 7.445 0.000 . 1 . . . . . . . . 6322 1 132 . 1 1 16 16 GLN HB2 H 1 2.017 0.000 . 1 . . . . . . . . 6322 1 133 . 1 1 16 16 GLN HG2 H 1 2.374 0.000 . 1 . . . . . . . . 6322 1 134 . 1 1 17 17 TYR CA C 13 56.702 0.000 . 1 . . . . . . . . 6322 1 135 . 1 1 17 17 TYR CB C 13 40.826 0.000 . 1 . . . . . . . . 6322 1 136 . 1 1 17 17 TYR HA H 1 5.293 0.000 . 1 . . . . . . . . 6322 1 137 . 1 1 17 17 TYR N N 15 124.130 0.000 . 1 . . . . . . . . 6322 1 138 . 1 1 17 17 TYR H H 1 8.865 0.000 . 1 . . . . . . . . 6322 1 139 . 1 1 17 17 TYR HB2 H 1 2.789 0.000 . 1 . . . . . . . . 6322 1 140 . 1 1 17 17 TYR HD1 H 1 6.975 0.000 . 1 . . . . . . . . 6322 1 141 . 1 1 17 17 TYR HE1 H 1 6.649 0.000 . 1 . . . . . . . . 6322 1 142 . 1 1 18 18 ASN HD22 H 1 7.082 0.000 . 1 . . . . . . . . 6322 1 143 . 1 1 18 18 ASN HD21 H 1 7.410 0.000 . 1 . . . . . . . . 6322 1 144 . 1 1 18 18 ASN CA C 13 52.104 0.000 . 1 . . . . . . . . 6322 1 145 . 1 1 18 18 ASN CB C 13 40.108 0.000 . 1 . . . . . . . . 6322 1 146 . 1 1 18 18 ASN HA H 1 4.952 0.000 . 1 . . . . . . . . 6322 1 147 . 1 1 18 18 ASN N N 15 127.117 0.000 . 1 . . . . . . . . 6322 1 148 . 1 1 18 18 ASN ND2 N 15 111.382 0.000 . 1 . . . . . . . . 6322 1 149 . 1 1 18 18 ASN H H 1 9.109 0.000 . 1 . . . . . . . . 6322 1 150 . 1 1 18 18 ASN HB2 H 1 2.868 0.000 . 1 . . . . . . . . 6322 1 151 . 1 1 19 19 ALA CA C 13 52.751 0.000 . 1 . . . . . . . . 6322 1 152 . 1 1 19 19 ALA CB C 13 19.584 0.000 . 1 . . . . . . . . 6322 1 153 . 1 1 19 19 ALA HA H 1 4.363 0.000 . 1 . . . . . . . . 6322 1 154 . 1 1 19 19 ALA N N 15 128.232 0.000 . 1 . . . . . . . . 6322 1 155 . 1 1 19 19 ALA H H 1 8.480 0.000 . 1 . . . . . . . . 6322 1 156 . 1 1 19 19 ALA HB1 H 1 1.411 0.000 . 1 . . . . . . . . 6322 1 157 . 1 1 19 19 ALA HB2 H 1 1.411 0.000 . 1 . . . . . . . . 6322 1 158 . 1 1 19 19 ALA HB3 H 1 1.411 0.000 . 1 . . . . . . . . 6322 1 159 . 1 1 20 20 ALA CA C 13 52.661 0.000 . 1 . . . . . . . . 6322 1 160 . 1 1 20 20 ALA CB C 13 19.781 0.000 . 1 . . . . . . . . 6322 1 161 . 1 1 20 20 ALA HA H 1 4.365 0.000 . 1 . . . . . . . . 6322 1 162 . 1 1 20 20 ALA N N 15 124.385 0.000 . 1 . . . . . . . . 6322 1 163 . 1 1 20 20 ALA H H 1 8.391 0.000 . 1 . . . . . . . . 6322 1 164 . 1 1 20 20 ALA HB1 H 1 1.477 0.000 . 1 . . . . . . . . 6322 1 165 . 1 1 20 20 ALA HB2 H 1 1.477 0.000 . 1 . . . . . . . . 6322 1 166 . 1 1 20 20 ALA HB3 H 1 1.477 0.000 . 1 . . . . . . . . 6322 1 167 . 1 1 21 21 GLU CA C 13 57.637 0.000 . 1 . . . . . . . . 6322 1 168 . 1 1 21 21 GLU CB C 13 30.142 0.000 . 1 . . . . . . . . 6322 1 169 . 1 1 21 21 GLU HA H 1 4.225 0.000 . 1 . . . . . . . . 6322 1 170 . 1 1 21 21 GLU N N 15 120.578 0.000 . 1 . . . . . . . . 6322 1 171 . 1 1 21 21 GLU H H 1 8.628 0.000 . 1 . . . . . . . . 6322 1 172 . 1 1 21 21 GLU HB2 H 1 2.046 0.000 . 1 . . . . . . . . 6322 1 173 . 1 1 21 21 GLU HG2 H 1 2.303 0.000 . 1 . . . . . . . . 6322 1 174 . 1 1 22 22 GLY HA2 H 1 3.871 0.000 . 1 . . . . . . . . 6322 1 175 . 1 1 22 22 GLY HA3 H 1 4.097 0.000 . 1 . . . . . . . . 6322 1 176 . 1 1 22 22 GLY CA C 13 45.639 0.000 . 1 . . . . . . . . 6322 1 177 . 1 1 22 22 GLY N N 15 110.744 0.000 . 1 . . . . . . . . 6322 1 178 . 1 1 22 22 GLY H H 1 8.582 0.000 . 1 . . . . . . . . 6322 1 179 . 1 1 23 23 ASP HB2 H 1 2.693 0.000 . 1 . . . . . . . . 6322 1 180 . 1 1 23 23 ASP HB3 H 1 2.878 0.000 . 1 . . . . . . . . 6322 1 181 . 1 1 23 23 ASP CA C 13 54.709 0.000 . 1 . . . . . . . . 6322 1 182 . 1 1 23 23 ASP CB C 13 41.832 0.000 . 1 . . . . . . . . 6322 1 183 . 1 1 23 23 ASP HA H 1 4.735 0.000 . 1 . . . . . . . . 6322 1 184 . 1 1 23 23 ASP N N 15 120.644 0.000 . 1 . . . . . . . . 6322 1 185 . 1 1 23 23 ASP H H 1 8.076 0.000 . 1 . . . . . . . . 6322 1 186 . 1 1 24 24 ILE HG13 H 1 1.450 0.000 . 1 . . . . . . . . 6322 1 187 . 1 1 24 24 ILE CA C 13 61.946 0.000 . 1 . . . . . . . . 6322 1 188 . 1 1 24 24 ILE CB C 13 38.743 0.000 . 1 . . . . . . . . 6322 1 189 . 1 1 24 24 ILE HA H 1 4.352 0.000 . 1 . . . . . . . . 6322 1 190 . 1 1 24 24 ILE HB H 1 2.029 0.000 . 1 . . . . . . . . 6322 1 191 . 1 1 24 24 ILE N N 15 121.205 0.000 . 1 . . . . . . . . 6322 1 192 . 1 1 24 24 ILE H H 1 8.308 0.000 . 1 . . . . . . . . 6322 1 193 . 1 1 24 24 ILE HD11 H 1 0.932 0.000 . 1 . . . . . . . . 6322 1 194 . 1 1 24 24 ILE HD12 H 1 0.932 0.000 . 1 . . . . . . . . 6322 1 195 . 1 1 24 24 ILE HD13 H 1 0.932 0.000 . 1 . . . . . . . . 6322 1 196 . 1 1 24 24 ILE HG21 H 1 1.223 0.000 . 1 . . . . . . . . 6322 1 197 . 1 1 24 24 ILE HG22 H 1 1.223 0.000 . 1 . . . . . . . . 6322 1 198 . 1 1 24 24 ILE HG23 H 1 1.223 0.000 . 1 . . . . . . . . 6322 1 199 . 1 1 25 25 THR CA C 13 62.951 0.000 . 1 . . . . . . . . 6322 1 200 . 1 1 25 25 THR CB C 13 70.135 0.000 . 1 . . . . . . . . 6322 1 201 . 1 1 25 25 THR HA H 1 4.351 0.000 . 1 . . . . . . . . 6322 1 202 . 1 1 25 25 THR HB H 1 5.056 0.000 . 1 . . . . . . . . 6322 1 203 . 1 1 25 25 THR N N 15 116.424 0.000 . 1 . . . . . . . . 6322 1 204 . 1 1 25 25 THR H H 1 8.376 0.000 . 1 . . . . . . . . 6322 1 205 . 1 1 25 25 THR HG21 H 1 1.268 0.000 . 1 . . . . . . . . 6322 1 206 . 1 1 25 25 THR HG22 H 1 1.268 0.000 . 1 . . . . . . . . 6322 1 207 . 1 1 25 25 THR HG23 H 1 1.268 0.000 . 1 . . . . . . . . 6322 1 208 . 1 1 26 26 GLY CA C 13 45.783 0.000 . 1 . . . . . . . . 6322 1 209 . 1 1 26 26 GLY N N 15 111.242 0.000 . 1 . . . . . . . . 6322 1 210 . 1 1 26 26 GLY H H 1 8.449 0.000 . 1 . . . . . . . . 6322 1 211 . 1 1 26 26 GLY HA2 H 1 4.052 0.000 . 1 . . . . . . . . 6322 1 212 . 1 1 27 27 ARG CA C 13 55.925 0.000 . 1 . . . . . . . . 6322 1 213 . 1 1 27 27 ARG CB C 13 31.255 0.000 . 1 . . . . . . . . 6322 1 214 . 1 1 27 27 ARG HA H 1 4.308 0.000 . 1 . . . . . . . . 6322 1 215 . 1 1 27 27 ARG N N 15 120.405 0.000 . 1 . . . . . . . . 6322 1 216 . 1 1 27 27 ARG H H 1 7.971 0.000 . 1 . . . . . . . . 6322 1 217 . 1 1 27 27 ARG HB2 H 1 1.735 0.000 . 1 . . . . . . . . 6322 1 218 . 1 1 27 27 ARG HD2 H 1 3.114 0.000 . 1 . . . . . . . . 6322 1 219 . 1 1 27 27 ARG HG2 H 1 1.454 0.000 . 1 . . . . . . . . 6322 1 220 . 1 1 28 28 ASP HB2 H 1 2.707 0.000 . 1 . . . . . . . . 6322 1 221 . 1 1 28 28 ASP HB3 H 1 2.802 0.000 . 1 . . . . . . . . 6322 1 222 . 1 1 28 28 ASP CA C 13 52.231 0.000 . 1 . . . . . . . . 6322 1 223 . 1 1 28 28 ASP CB C 13 42.263 0.000 . 1 . . . . . . . . 6322 1 224 . 1 1 28 28 ASP HA H 1 4.884 0.000 . 1 . . . . . . . . 6322 1 225 . 1 1 28 28 ASP N N 15 124.084 0.000 . 1 . . . . . . . . 6322 1 226 . 1 1 28 28 ASP H H 1 8.621 0.000 . 1 . . . . . . . . 6322 1 227 . 1 1 29 29 PRO HD2 H 1 3.984 0.000 . 1 . . . . . . . . 6322 1 228 . 1 1 29 29 PRO HD3 H 1 4.062 0.000 . 1 . . . . . . . . 6322 1 229 . 1 1 29 29 PRO CA C 13 65.178 0.000 . 1 . . . . . . . . 6322 1 230 . 1 1 29 29 PRO CB C 13 32.557 0.000 . 1 . . . . . . . . 6322 1 231 . 1 1 29 29 PRO HA H 1 4.384 0.000 . 1 . . . . . . . . 6322 1 232 . 1 1 29 29 PRO HB2 H 1 2.436 0.000 . 1 . . . . . . . . 6322 1 233 . 1 1 29 29 PRO HG2 H 1 2.075 0.000 . 1 . . . . . . . . 6322 1 234 . 1 1 30 30 LYS HB2 H 1 1.844 0.000 . 1 . . . . . . . . 6322 1 235 . 1 1 30 30 LYS HG2 H 1 2.118 0.000 . 1 . . . . . . . . 6322 1 236 . 1 1 30 30 LYS HB3 H 1 1.905 0.000 . 1 . . . . . . . . 6322 1 237 . 1 1 30 30 LYS HG3 H 1 2.156 0.000 . 1 . . . . . . . . 6322 1 238 . 1 1 30 30 LYS CA C 13 58.284 0.000 . 1 . . . . . . . . 6322 1 239 . 1 1 30 30 LYS CB C 13 32.349 0.000 . 1 . . . . . . . . 6322 1 240 . 1 1 30 30 LYS HA H 1 4.175 0.000 . 1 . . . . . . . . 6322 1 241 . 1 1 30 30 LYS N N 15 117.266 0.000 . 1 . . . . . . . . 6322 1 242 . 1 1 30 30 LYS H H 1 8.483 0.000 . 1 . . . . . . . . 6322 1 243 . 1 1 30 30 LYS HD2 H 1 1.551 0.000 . 1 . . . . . . . . 6322 1 244 . 1 1 31 31 GLN HB2 H 1 2.075 0.000 . 1 . . . . . . . . 6322 1 245 . 1 1 31 31 GLN HE21 H 1 7.670 0.000 . 1 . . . . . . . . 6322 1 246 . 1 1 31 31 GLN HB3 H 1 2.248 0.000 . 1 . . . . . . . . 6322 1 247 . 1 1 31 31 GLN HE22 H 1 6.949 0.000 . 1 . . . . . . . . 6322 1 248 . 1 1 31 31 GLN CA C 13 56.989 0.000 . 1 . . . . . . . . 6322 1 249 . 1 1 31 31 GLN CB C 13 29.054 0.000 . 1 . . . . . . . . 6322 1 250 . 1 1 31 31 GLN HA H 1 4.240 0.000 . 1 . . . . . . . . 6322 1 251 . 1 1 31 31 GLN N N 15 117.273 0.000 . 1 . . . . . . . . 6322 1 252 . 1 1 31 31 GLN NE2 N 15 112.763 0.000 . 1 . . . . . . . . 6322 1 253 . 1 1 31 31 GLN H H 1 8.071 0.000 . 1 . . . . . . . . 6322 1 254 . 1 1 31 31 GLN HG2 H 1 2.423 0.000 . 1 . . . . . . . . 6322 1 255 . 1 1 32 32 VAL CA C 13 62.448 0.000 . 1 . . . . . . . . 6322 1 256 . 1 1 32 32 VAL CB C 13 33.156 0.000 . 1 . . . . . . . . 6322 1 257 . 1 1 32 32 VAL HA H 1 4.092 0.000 . 1 . . . . . . . . 6322 1 258 . 1 1 32 32 VAL HB H 1 2.032 0.000 . 1 . . . . . . . . 6322 1 259 . 1 1 32 32 VAL N N 15 113.034 0.000 . 1 . . . . . . . . 6322 1 260 . 1 1 32 32 VAL H H 1 7.633 0.000 . 1 . . . . . . . . 6322 1 261 . 1 1 32 32 VAL HG11 H 1 0.629 0.000 . 1 . . . . . . . . 6322 1 262 . 1 1 32 32 VAL HG12 H 1 0.629 0.000 . 1 . . . . . . . . 6322 1 263 . 1 1 32 32 VAL HG13 H 1 0.629 0.000 . 1 . . . . . . . . 6322 1 264 . 1 1 33 33 ILE CA C 13 63.813 0.000 . 1 . . . . . . . . 6322 1 265 . 1 1 33 33 ILE CB C 13 36.873 0.000 . 1 . . . . . . . . 6322 1 266 . 1 1 33 33 ILE HA H 1 3.410 0.000 . 1 . . . . . . . . 6322 1 267 . 1 1 33 33 ILE HB H 1 1.836 0.000 . 1 . . . . . . . . 6322 1 268 . 1 1 33 33 ILE N N 15 120.678 0.000 . 1 . . . . . . . . 6322 1 269 . 1 1 33 33 ILE H H 1 7.567 0.000 . 1 . . . . . . . . 6322 1 270 . 1 1 33 33 ILE HD11 H 1 0.903 0.000 . 1 . . . . . . . . 6322 1 271 . 1 1 33 33 ILE HD12 H 1 0.903 0.000 . 1 . . . . . . . . 6322 1 272 . 1 1 33 33 ILE HD13 H 1 0.903 0.000 . 1 . . . . . . . . 6322 1 273 . 1 1 33 33 ILE HG12 H 1 1.180 0.000 . 1 . . . . . . . . 6322 1 274 . 1 1 33 33 ILE HG13 H 1 1.666 0.000 . 1 . . . . . . . . 6322 1 275 . 1 1 34 34 GLY HA2 H 1 3.682 0.000 . 1 . . . . . . . . 6322 1 276 . 1 1 34 34 GLY HA3 H 1 4.353 0.000 . 1 . . . . . . . . 6322 1 277 . 1 1 34 34 GLY CA C 13 45.352 0.000 . 1 . . . . . . . . 6322 1 278 . 1 1 34 34 GLY N N 15 116.181 0.000 . 1 . . . . . . . . 6322 1 279 . 1 1 34 34 GLY H H 1 9.022 0.000 . 1 . . . . . . . . 6322 1 280 . 1 1 35 35 LYS HB2 H 1 1.697 0.000 . 1 . . . . . . . . 6322 1 281 . 1 1 35 35 LYS HD2 H 1 0.726 0.000 . 1 . . . . . . . . 6322 1 282 . 1 1 35 35 LYS HG2 H 1 1.219 0.000 . 1 . . . . . . . . 6322 1 283 . 1 1 35 35 LYS HB3 H 1 1.856 0.000 . 1 . . . . . . . . 6322 1 284 . 1 1 35 35 LYS HD3 H 1 0.758 0.000 . 1 . . . . . . . . 6322 1 285 . 1 1 35 35 LYS HG3 H 1 1.323 0.000 . 1 . . . . . . . . 6322 1 286 . 1 1 35 35 LYS CA C 13 55.340 0.000 . 1 . . . . . . . . 6322 1 287 . 1 1 35 35 LYS CB C 13 33.291 0.000 . 1 . . . . . . . . 6322 1 288 . 1 1 35 35 LYS HA H 1 4.392 0.000 . 1 . . . . . . . . 6322 1 289 . 1 1 35 35 LYS N N 15 119.177 0.000 . 1 . . . . . . . . 6322 1 290 . 1 1 35 35 LYS H H 1 7.721 0.000 . 1 . . . . . . . . 6322 1 291 . 1 1 36 36 ASN HB2 H 1 2.641 0.000 . 1 . . . . . . . . 6322 1 292 . 1 1 36 36 ASN HD22 H 1 7.495 0.000 . 1 . . . . . . . . 6322 1 293 . 1 1 36 36 ASN HB3 H 1 2.750 0.000 . 1 . . . . . . . . 6322 1 294 . 1 1 36 36 ASN HD21 H 1 6.876 0.000 . 1 . . . . . . . . 6322 1 295 . 1 1 36 36 ASN CA C 13 54.262 0.000 . 1 . . . . . . . . 6322 1 296 . 1 1 36 36 ASN CB C 13 41.367 0.000 . 1 . . . . . . . . 6322 1 297 . 1 1 36 36 ASN HA H 1 5.015 0.000 . 1 . . . . . . . . 6322 1 298 . 1 1 36 36 ASN N N 15 120.027 0.000 . 1 . . . . . . . . 6322 1 299 . 1 1 36 36 ASN ND2 N 15 113.705 0.000 . 1 . . . . . . . . 6322 1 300 . 1 1 36 36 ASN H H 1 9.657 0.000 . 1 . . . . . . . . 6322 1 301 . 1 1 37 37 PHE CA C 13 61.819 0.000 . 1 . . . . . . . . 6322 1 302 . 1 1 37 37 PHE CB C 13 41.329 0.000 . 1 . . . . . . . . 6322 1 303 . 1 1 37 37 PHE HA H 1 3.753 0.000 . 1 . . . . . . . . 6322 1 304 . 1 1 37 37 PHE HZ H 1 6.961 0.000 . 1 . . . . . . . . 6322 1 305 . 1 1 37 37 PHE N N 15 129.260 0.000 . 1 . . . . . . . . 6322 1 306 . 1 1 37 37 PHE H H 1 9.242 0.000 . 1 . . . . . . . . 6322 1 307 . 1 1 37 37 PHE HB2 H 1 1.997 0.000 . 1 . . . . . . . . 6322 1 308 . 1 1 37 37 PHE HD1 H 1 5.709 0.000 . 1 . . . . . . . . 6322 1 309 . 1 1 37 37 PHE HE2 H 1 6.870 0.000 . 1 . . . . . . . . 6322 1 310 . 1 1 38 38 PHE CA C 13 60.293 0.000 . 1 . . . . . . . . 6322 1 311 . 1 1 38 38 PHE HA H 1 4.835 0.000 . 1 . . . . . . . . 6322 1 312 . 1 1 38 38 PHE N N 15 113.445 0.000 . 1 . . . . . . . . 6322 1 313 . 1 1 38 38 PHE H H 1 6.952 0.000 . 1 . . . . . . . . 6322 1 314 . 1 1 38 38 PHE HB2 H 1 2.703 0.000 . 1 . . . . . . . . 6322 1 315 . 1 1 39 39 LYS HG2 H 1 1.424 0.000 . 1 . . . . . . . . 6322 1 316 . 1 1 39 39 LYS HG3 H 1 1.458 0.000 . 1 . . . . . . . . 6322 1 317 . 1 1 39 39 LYS HA H 1 4.189 0.000 . 1 . . . . . . . . 6322 1 318 . 1 1 39 39 LYS N N 15 114.402 0.000 . 1 . . . . . . . . 6322 1 319 . 1 1 39 39 LYS H H 1 7.809 0.000 . 1 . . . . . . . . 6322 1 320 . 1 1 39 39 LYS HB2 H 1 1.736 0.000 . 1 . . . . . . . . 6322 1 321 . 1 1 39 39 LYS HD2 H 1 1.246 0.000 . 1 . . . . . . . . 6322 1 322 . 1 1 40 40 ASP CA C 13 56.753 0.000 . 1 . . . . . . . . 6322 1 323 . 1 1 40 40 ASP CB C 13 33.449 0.000 . 1 . . . . . . . . 6322 1 324 . 1 1 40 40 ASP HA H 1 4.791 0.000 . 1 . . . . . . . . 6322 1 325 . 1 1 40 40 ASP N N 15 113.718 0.000 . 1 . . . . . . . . 6322 1 326 . 1 1 40 40 ASP H H 1 7.922 0.000 . 1 . . . . . . . . 6322 1 327 . 1 1 40 40 ASP HB2 H 1 2.746 0.000 . 1 . . . . . . . . 6322 1 328 . 1 1 41 41 VAL CA C 13 54.978 0.000 . 1 . . . . . . . . 6322 1 329 . 1 1 41 41 VAL CB C 13 42.837 0.000 . 1 . . . . . . . . 6322 1 330 . 1 1 41 41 VAL HA H 1 3.773 0.000 . 1 . . . . . . . . 6322 1 331 . 1 1 41 41 VAL HB H 1 1.826 0.000 . 1 . . . . . . . . 6322 1 332 . 1 1 41 41 VAL N N 15 117.828 0.000 . 1 . . . . . . . . 6322 1 333 . 1 1 41 41 VAL H H 1 6.662 0.000 . 1 . . . . . . . . 6322 1 334 . 1 1 41 41 VAL HG11 H 1 0.683 0.000 . 1 . . . . . . . . 6322 1 335 . 1 1 41 41 VAL HG12 H 1 0.683 0.000 . 1 . . . . . . . . 6322 1 336 . 1 1 41 41 VAL HG13 H 1 0.683 0.000 . 1 . . . . . . . . 6322 1 337 . 1 1 42 42 ALA CA C 13 52.032 0.000 . 1 . . . . . . . . 6322 1 338 . 1 1 42 42 ALA CB C 13 18.996 0.000 . 1 . . . . . . . . 6322 1 339 . 1 1 42 42 ALA HA H 1 3.679 0.000 . 1 . . . . . . . . 6322 1 340 . 1 1 42 42 ALA N N 15 122.468 0.000 . 1 . . . . . . . . 6322 1 341 . 1 1 42 42 ALA H H 1 7.813 0.000 . 1 . . . . . . . . 6322 1 342 . 1 1 42 42 ALA HB1 H 1 0.469 0.000 . 1 . . . . . . . . 6322 1 343 . 1 1 42 42 ALA HB2 H 1 0.469 0.000 . 1 . . . . . . . . 6322 1 344 . 1 1 42 42 ALA HB3 H 1 0.469 0.000 . 1 . . . . . . . . 6322 1 345 . 1 1 43 43 PRO CA C 13 62.520 0.000 . 1 . . . . . . . . 6322 1 346 . 1 1 43 43 PRO CB C 13 33.211 0.000 . 1 . . . . . . . . 6322 1 347 . 1 1 45 45 THR CA C 13 61.730 0.000 . 1 . . . . . . . . 6322 1 348 . 1 1 45 45 THR CB C 13 70.422 0.000 . 1 . . . . . . . . 6322 1 349 . 1 1 45 45 THR HA H 1 4.093 0.000 . 1 . . . . . . . . 6322 1 350 . 1 1 45 45 THR HB H 1 4.515 0.000 . 1 . . . . . . . . 6322 1 351 . 1 1 45 45 THR N N 15 114.372 0.000 . 1 . . . . . . . . 6322 1 352 . 1 1 45 45 THR H H 1 8.008 0.000 . 1 . . . . . . . . 6322 1 353 . 1 1 45 45 THR HG21 H 1 0.985 0.000 . 1 . . . . . . . . 6322 1 354 . 1 1 45 45 THR HG22 H 1 0.985 0.000 . 1 . . . . . . . . 6322 1 355 . 1 1 45 45 THR HG23 H 1 0.985 0.000 . 1 . . . . . . . . 6322 1 356 . 1 1 46 46 ASP HB2 H 1 2.627 0.000 . 1 . . . . . . . . 6322 1 357 . 1 1 46 46 ASP HB3 H 1 2.747 0.000 . 1 . . . . . . . . 6322 1 358 . 1 1 46 46 ASP HA H 1 4.461 0.000 . 1 . . . . . . . . 6322 1 359 . 1 1 46 46 ASP N N 15 127.861 0.000 . 1 . . . . . . . . 6322 1 360 . 1 1 46 46 ASP H H 1 8.129 0.000 . 1 . . . . . . . . 6322 1 361 . 1 1 48 48 PRO CA C 13 65.161 0.000 . 1 . . . . . . . . 6322 1 362 . 1 1 48 48 PRO CB C 13 32.323 0.000 . 1 . . . . . . . . 6322 1 363 . 1 1 49 49 GLU CA C 13 58.870 0.000 . 1 . . . . . . . . 6322 1 364 . 1 1 49 49 GLU CB C 13 29.620 0.000 . 1 . . . . . . . . 6322 1 365 . 1 1 49 49 GLU HA H 1 4.052 0.000 . 1 . . . . . . . . 6322 1 366 . 1 1 49 49 GLU N N 15 116.589 0.000 . 1 . . . . . . . . 6322 1 367 . 1 1 49 49 GLU H H 1 8.844 0.000 . 1 . . . . . . . . 6322 1 368 . 1 1 49 49 GLU HB2 H 1 2.066 0.000 . 1 . . . . . . . . 6322 1 369 . 1 1 49 49 GLU HG2 H 1 2.406 0.000 . 1 . . . . . . . . 6322 1 370 . 1 1 50 50 PHE CA C 13 59.194 0.000 . 1 . . . . . . . . 6322 1 371 . 1 1 50 50 PHE CB C 13 30.553 0.000 . 1 . . . . . . . . 6322 1 372 . 1 1 50 50 PHE HA H 1 3.480 0.000 . 1 . . . . . . . . 6322 1 373 . 1 1 50 50 PHE N N 15 119.318 0.000 . 1 . . . . . . . . 6322 1 374 . 1 1 50 50 PHE H H 1 7.609 0.000 . 1 . . . . . . . . 6322 1 375 . 1 1 50 50 PHE HB2 H 1 2.880 0.000 . 1 . . . . . . . . 6322 1 376 . 1 1 51 51 TYR HB2 H 1 2.893 0.000 . 1 . . . . . . . . 6322 1 377 . 1 1 51 51 TYR HB3 H 1 3.092 0.000 . 1 . . . . . . . . 6322 1 378 . 1 1 51 51 TYR CA C 13 59.208 0.000 . 1 . . . . . . . . 6322 1 379 . 1 1 51 51 TYR CB C 13 38.599 0.000 . 1 . . . . . . . . 6322 1 380 . 1 1 51 51 TYR HA H 1 3.658 0.000 . 1 . . . . . . . . 6322 1 381 . 1 1 51 51 TYR N N 15 120.283 0.000 . 1 . . . . . . . . 6322 1 382 . 1 1 51 51 TYR H H 1 8.420 0.000 . 1 . . . . . . . . 6322 1 383 . 1 1 51 51 TYR HD1 H 1 6.319 0.000 . 1 . . . . . . . . 6322 1 384 . 1 1 51 51 TYR HE1 H 1 6.566 0.000 . 1 . . . . . . . . 6322 1 385 . 1 1 52 52 GLY CA C 13 48.248 0.000 . 1 . . . . . . . . 6322 1 386 . 1 1 52 52 GLY N N 15 105.104 0.000 . 1 . . . . . . . . 6322 1 387 . 1 1 52 52 GLY H H 1 8.387 0.000 . 1 . . . . . . . . 6322 1 388 . 1 1 52 52 GLY HA2 H 1 4.016 0.000 . 1 . . . . . . . . 6322 1 389 . 1 1 53 53 LYS CA C 13 58.857 0.000 . 1 . . . . . . . . 6322 1 390 . 1 1 53 53 LYS CB C 13 32.278 0.000 . 1 . . . . . . . . 6322 1 391 . 1 1 54 54 PHE CA C 13 61.658 0.000 . 1 . . . . . . . . 6322 1 392 . 1 1 54 54 PHE CB C 13 39.317 0.000 . 1 . . . . . . . . 6322 1 393 . 1 1 54 54 PHE HA H 1 4.089 0.000 . 1 . . . . . . . . 6322 1 394 . 1 1 54 54 PHE HZ H 1 6.901 0.000 . 1 . . . . . . . . 6322 1 395 . 1 1 54 54 PHE N N 15 121.921 0.000 . 1 . . . . . . . . 6322 1 396 . 1 1 54 54 PHE H H 1 7.581 0.000 . 1 . . . . . . . . 6322 1 397 . 1 1 54 54 PHE HB2 H 1 3.018 0.000 . 1 . . . . . . . . 6322 1 398 . 1 1 54 54 PHE HD1 H 1 6.938 0.000 . 1 . . . . . . . . 6322 1 399 . 1 1 54 54 PHE HE2 H 1 7.352 0.000 . 1 . . . . . . . . 6322 1 400 . 1 1 55 55 LYS CA C 13 59.275 0.000 . 1 . . . . . . . . 6322 1 401 . 1 1 55 55 LYS CB C 13 31.504 0.000 . 1 . . . . . . . . 6322 1 402 . 1 1 55 55 LYS HA H 1 3.451 0.000 . 1 . . . . . . . . 6322 1 403 . 1 1 55 55 LYS N N 15 118.354 0.000 . 1 . . . . . . . . 6322 1 404 . 1 1 55 55 LYS H H 1 8.339 0.000 . 1 . . . . . . . . 6322 1 405 . 1 1 55 55 LYS HB2 H 1 1.498 0.000 . 1 . . . . . . . . 6322 1 406 . 1 1 55 55 LYS HG2 H 1 1.078 0.000 . 1 . . . . . . . . 6322 1 407 . 1 1 56 56 GLU HG2 H 1 2.165 0.000 . 1 . . . . . . . . 6322 1 408 . 1 1 56 56 GLU HG3 H 1 2.353 0.000 . 1 . . . . . . . . 6322 1 409 . 1 1 56 56 GLU CA C 13 59.390 0.000 . 1 . . . . . . . . 6322 1 410 . 1 1 56 56 GLU CB C 13 29.979 0.000 . 1 . . . . . . . . 6322 1 411 . 1 1 56 56 GLU HA H 1 3.994 0.000 . 1 . . . . . . . . 6322 1 412 . 1 1 56 56 GLU N N 15 119.433 0.000 . 1 . . . . . . . . 6322 1 413 . 1 1 56 56 GLU H H 1 7.945 0.000 . 1 . . . . . . . . 6322 1 414 . 1 1 56 56 GLU HB2 H 1 2.023 0.000 . 1 . . . . . . . . 6322 1 415 . 1 1 57 57 GLY HA2 H 1 3.585 0.000 . 1 . . . . . . . . 6322 1 416 . 1 1 57 57 GLY HA3 H 1 4.079 0.000 . 1 . . . . . . . . 6322 1 417 . 1 1 57 57 GLY CA C 13 47.507 0.000 . 1 . . . . . . . . 6322 1 418 . 1 1 57 57 GLY N N 15 108.902 0.000 . 1 . . . . . . . . 6322 1 419 . 1 1 57 57 GLY H H 1 7.820 0.000 . 1 . . . . . . . . 6322 1 420 . 1 1 58 58 VAL CA C 13 66.432 0.000 . 1 . . . . . . . . 6322 1 421 . 1 1 58 58 VAL CB C 13 31.944 0.000 . 1 . . . . . . . . 6322 1 422 . 1 1 58 58 VAL HA H 1 3.318 0.000 . 1 . . . . . . . . 6322 1 423 . 1 1 58 58 VAL HB H 1 1.544 0.000 . 1 . . . . . . . . 6322 1 424 . 1 1 58 58 VAL N N 15 124.671 0.000 . 1 . . . . . . . . 6322 1 425 . 1 1 58 58 VAL H H 1 8.253 0.000 . 1 . . . . . . . . 6322 1 426 . 1 1 58 58 VAL HG11 H 1 -0.490 0.000 . 1 . . . . . . . . 6322 1 427 . 1 1 58 58 VAL HG12 H 1 -0.490 0.000 . 1 . . . . . . . . 6322 1 428 . 1 1 58 58 VAL HG13 H 1 -0.490 0.000 . 1 . . . . . . . . 6322 1 429 . 1 1 58 58 VAL HG21 H 1 0.676 0.000 . 1 . . . . . . . . 6322 1 430 . 1 1 58 58 VAL HG22 H 1 0.676 0.000 . 1 . . . . . . . . 6322 1 431 . 1 1 58 58 VAL HG23 H 1 0.676 0.000 . 1 . . . . . . . . 6322 1 432 . 1 1 59 59 ALA CA C 13 55.048 0.000 . 1 . . . . . . . . 6322 1 433 . 1 1 59 59 ALA CB C 13 18.411 0.000 . 1 . . . . . . . . 6322 1 434 . 1 1 59 59 ALA HA H 1 4.064 0.000 . 1 . . . . . . . . 6322 1 435 . 1 1 59 59 ALA N N 15 121.211 0.000 . 1 . . . . . . . . 6322 1 436 . 1 1 59 59 ALA H H 1 7.727 0.000 . 1 . . . . . . . . 6322 1 437 . 1 1 59 59 ALA HB1 H 1 1.432 0.000 . 1 . . . . . . . . 6322 1 438 . 1 1 59 59 ALA HB2 H 1 1.432 0.000 . 1 . . . . . . . . 6322 1 439 . 1 1 59 59 ALA HB3 H 1 1.432 0.000 . 1 . . . . . . . . 6322 1 440 . 1 1 60 60 SER CA C 13 59.647 0.000 . 1 . . . . . . . . 6322 1 441 . 1 1 60 60 SER CB C 13 64.616 0.000 . 1 . . . . . . . . 6322 1 442 . 1 1 60 60 SER HA H 1 4.365 0.000 . 1 . . . . . . . . 6322 1 443 . 1 1 60 60 SER N N 15 111.254 0.000 . 1 . . . . . . . . 6322 1 444 . 1 1 60 60 SER H H 1 8.032 0.000 . 1 . . . . . . . . 6322 1 445 . 1 1 60 60 SER HB2 H 1 4.053 0.000 . 1 . . . . . . . . 6322 1 446 . 1 1 61 61 GLY HA2 H 1 3.964 0.000 . 1 . . . . . . . . 6322 1 447 . 1 1 61 61 GLY HA3 H 1 4.247 0.000 . 1 . . . . . . . . 6322 1 448 . 1 1 61 61 GLY CA C 13 46.146 0.000 . 1 . . . . . . . . 6322 1 449 . 1 1 61 61 GLY N N 15 110.568 0.000 . 1 . . . . . . . . 6322 1 450 . 1 1 61 61 GLY H H 1 7.742 0.000 . 1 . . . . . . . . 6322 1 451 . 1 1 62 62 ASN HD22 H 1 6.947 0.000 . 1 . . . . . . . . 6322 1 452 . 1 1 62 62 ASN HD21 H 1 7.561 0.000 . 1 . . . . . . . . 6322 1 453 . 1 1 62 62 ASN CA C 13 52.451 0.000 . 1 . . . . . . . . 6322 1 454 . 1 1 62 62 ASN CB C 13 39.544 0.000 . 1 . . . . . . . . 6322 1 455 . 1 1 62 62 ASN HA H 1 4.914 0.000 . 1 . . . . . . . . 6322 1 456 . 1 1 62 62 ASN N N 15 118.473 0.000 . 1 . . . . . . . . 6322 1 457 . 1 1 62 62 ASN ND2 N 15 112.616 0.000 . 1 . . . . . . . . 6322 1 458 . 1 1 62 62 ASN H H 1 8.130 0.000 . 1 . . . . . . . . 6322 1 459 . 1 1 62 62 ASN HB2 H 1 2.747 0.000 . 1 . . . . . . . . 6322 1 460 . 1 1 63 63 LEU CA C 13 56.055 0.000 . 1 . . . . . . . . 6322 1 461 . 1 1 63 63 LEU CB C 13 43.485 0.000 . 1 . . . . . . . . 6322 1 462 . 1 1 63 63 LEU HA H 1 4.332 0.000 . 1 . . . . . . . . 6322 1 463 . 1 1 63 63 LEU HG H 1 1.049 0.000 . 1 . . . . . . . . 6322 1 464 . 1 1 63 63 LEU N N 15 122.187 0.000 . 1 . . . . . . . . 6322 1 465 . 1 1 63 63 LEU H H 1 7.882 0.000 . 1 . . . . . . . . 6322 1 466 . 1 1 63 63 LEU HB2 H 1 1.888 0.000 . 1 . . . . . . . . 6322 1 467 . 1 1 64 64 ASN HB2 H 1 3.008 0.000 . 1 . . . . . . . . 6322 1 468 . 1 1 64 64 ASN HD22 H 1 7.106 0.000 . 1 . . . . . . . . 6322 1 469 . 1 1 64 64 ASN HB3 H 1 3.174 0.000 . 1 . . . . . . . . 6322 1 470 . 1 1 64 64 ASN HD21 H 1 7.798 0.000 . 1 . . . . . . . . 6322 1 471 . 1 1 64 64 ASN CA C 13 54.246 0.000 . 1 . . . . . . . . 6322 1 472 . 1 1 64 64 ASN CB C 13 37.450 0.000 . 1 . . . . . . . . 6322 1 473 . 1 1 64 64 ASN HA H 1 5.492 0.000 . 1 . . . . . . . . 6322 1 474 . 1 1 64 64 ASN N N 15 126.149 0.000 . 1 . . . . . . . . 6322 1 475 . 1 1 64 64 ASN ND2 N 15 112.223 0.000 . 1 . . . . . . . . 6322 1 476 . 1 1 64 64 ASN H H 1 8.932 0.000 . 1 . . . . . . . . 6322 1 477 . 1 1 65 65 THR CA C 13 61.681 0.000 . 1 . . . . . . . . 6322 1 478 . 1 1 65 65 THR CB C 13 71.069 0.000 . 1 . . . . . . . . 6322 1 479 . 1 1 65 65 THR HA H 1 4.907 0.000 . 1 . . . . . . . . 6322 1 480 . 1 1 65 65 THR HB H 1 4.131 0.000 . 1 . . . . . . . . 6322 1 481 . 1 1 65 65 THR N N 15 119.485 0.000 . 1 . . . . . . . . 6322 1 482 . 1 1 65 65 THR H H 1 9.143 0.000 . 1 . . . . . . . . 6322 1 483 . 1 1 65 65 THR HG21 H 1 1.238 0.000 . 1 . . . . . . . . 6322 1 484 . 1 1 65 65 THR HG22 H 1 1.238 0.000 . 1 . . . . . . . . 6322 1 485 . 1 1 65 65 THR HG23 H 1 1.238 0.000 . 1 . . . . . . . . 6322 1 486 . 1 1 66 66 MET HB2 H 1 1.821 0.000 . 1 . . . . . . . . 6322 1 487 . 1 1 66 66 MET HB3 H 1 1.946 0.000 . 1 . . . . . . . . 6322 1 488 . 1 1 66 66 MET CA C 13 54.639 0.000 . 1 . . . . . . . . 6322 1 489 . 1 1 66 66 MET CB C 13 36.157 0.000 . 1 . . . . . . . . 6322 1 490 . 1 1 66 66 MET HA H 1 5.780 0.000 . 1 . . . . . . . . 6322 1 491 . 1 1 66 66 MET N N 15 127.148 0.000 . 1 . . . . . . . . 6322 1 492 . 1 1 66 66 MET H H 1 8.484 0.000 . 1 . . . . . . . . 6322 1 493 . 1 1 66 66 MET HG2 H 1 2.263 0.000 . 1 . . . . . . . . 6322 1 494 . 1 1 67 67 PHE HB2 H 1 3.107 0.000 . 1 . . . . . . . . 6322 1 495 . 1 1 67 67 PHE HB3 H 1 3.287 0.000 . 1 . . . . . . . . 6322 1 496 . 1 1 67 67 PHE CA C 13 56.849 0.000 . 1 . . . . . . . . 6322 1 497 . 1 1 67 67 PHE CB C 13 42.191 0.000 . 1 . . . . . . . . 6322 1 498 . 1 1 67 67 PHE HA H 1 4.959 0.000 . 1 . . . . . . . . 6322 1 499 . 1 1 67 67 PHE N N 15 120.828 0.000 . 1 . . . . . . . . 6322 1 500 . 1 1 67 67 PHE H H 1 9.069 0.000 . 1 . . . . . . . . 6322 1 501 . 1 1 67 67 PHE HD1 H 1 7.122 0.000 . 1 . . . . . . . . 6322 1 502 . 1 1 67 67 PHE HE2 H 1 7.001 0.000 . 1 . . . . . . . . 6322 1 503 . 1 1 68 68 GLU HB2 H 1 1.990 0.000 . 1 . . . . . . . . 6322 1 504 . 1 1 68 68 GLU HB3 H 1 2.122 0.000 . 1 . . . . . . . . 6322 1 505 . 1 1 68 68 GLU CA C 13 55.480 0.000 . 1 . . . . . . . . 6322 1 506 . 1 1 68 68 GLU CB C 13 33.283 0.000 . 1 . . . . . . . . 6322 1 507 . 1 1 68 68 GLU HA H 1 5.363 0.000 . 1 . . . . . . . . 6322 1 508 . 1 1 68 68 GLU N N 15 120.538 0.000 . 1 . . . . . . . . 6322 1 509 . 1 1 68 68 GLU H H 1 8.662 0.000 . 1 . . . . . . . . 6322 1 510 . 1 1 68 68 GLU HG2 H 1 2.290 0.000 . 1 . . . . . . . . 6322 1 511 . 1 1 69 69 TYR CA C 13 58.276 0.000 . 1 . . . . . . . . 6322 1 512 . 1 1 69 69 TYR CB C 13 44.849 0.000 . 1 . . . . . . . . 6322 1 513 . 1 1 69 69 TYR HA H 1 4.944 0.000 . 1 . . . . . . . . 6322 1 514 . 1 1 69 69 TYR N N 15 124.377 0.000 . 1 . . . . . . . . 6322 1 515 . 1 1 69 69 TYR H H 1 9.089 0.000 . 1 . . . . . . . . 6322 1 516 . 1 1 69 69 TYR HB2 H 1 2.867 0.000 . 1 . . . . . . . . 6322 1 517 . 1 1 70 70 THR CA C 13 62.040 0.000 . 1 . . . . . . . . 6322 1 518 . 1 1 70 70 THR CB C 13 70.426 0.000 . 1 . . . . . . . . 6322 1 519 . 1 1 70 70 THR HA H 1 5.272 0.000 . 1 . . . . . . . . 6322 1 520 . 1 1 70 70 THR HG21 H 1 1.068 0.000 . 1 . . . . . . . . 6322 1 521 . 1 1 70 70 THR HG22 H 1 1.068 0.000 . 1 . . . . . . . . 6322 1 522 . 1 1 70 70 THR HG23 H 1 1.068 0.000 . 1 . . . . . . . . 6322 1 523 . 1 1 71 71 PHE HB2 H 1 3.166 0.000 . 1 . . . . . . . . 6322 1 524 . 1 1 71 71 PHE HB3 H 1 3.307 0.000 . 1 . . . . . . . . 6322 1 525 . 1 1 71 71 PHE CA C 13 56.024 0.000 . 1 . . . . . . . . 6322 1 526 . 1 1 71 71 PHE CB C 13 41.257 0.000 . 1 . . . . . . . . 6322 1 527 . 1 1 71 71 PHE HA H 1 5.010 0.000 . 1 . . . . . . . . 6322 1 528 . 1 1 71 71 PHE HZ H 1 7.095 0.000 . 1 . . . . . . . . 6322 1 529 . 1 1 71 71 PHE N N 15 125.764 0.000 . 1 . . . . . . . . 6322 1 530 . 1 1 71 71 PHE H H 1 9.216 0.000 . 1 . . . . . . . . 6322 1 531 . 1 1 71 71 PHE HD1 H 1 7.310 0.000 . 1 . . . . . . . . 6322 1 532 . 1 1 71 71 PHE HE2 H 1 7.174 0.000 . 1 . . . . . . . . 6322 1 533 . 1 1 72 72 ASP CA C 13 55.744 0.000 . 1 . . . . . . . . 6322 1 534 . 1 1 72 72 ASP CB C 13 44.442 0.000 . 1 . . . . . . . . 6322 1 535 . 1 1 72 72 ASP HA H 1 4.670 0.000 . 1 . . . . . . . . 6322 1 536 . 1 1 72 72 ASP N N 15 122.605 0.000 . 1 . . . . . . . . 6322 1 537 . 1 1 72 72 ASP H H 1 8.600 0.000 . 1 . . . . . . . . 6322 1 538 . 1 1 72 72 ASP HB2 H 1 2.617 0.000 . 1 . . . . . . . . 6322 1 539 . 1 1 73 73 TYR CA C 13 64.726 0.000 . 1 . . . . . . . . 6322 1 540 . 1 1 73 73 TYR CB C 13 33.662 0.000 . 1 . . . . . . . . 6322 1 541 . 1 1 74 74 GLN HE21 H 1 7.159 0.000 . 1 . . . . . . . . 6322 1 542 . 1 1 74 74 GLN HE22 H 1 6.780 0.000 . 1 . . . . . . . . 6322 1 543 . 1 1 74 74 GLN CA C 13 57.245 0.000 . 1 . . . . . . . . 6322 1 544 . 1 1 74 74 GLN CB C 13 39.922 0.000 . 1 . . . . . . . . 6322 1 545 . 1 1 74 74 GLN HA H 1 4.715 0.000 . 1 . . . . . . . . 6322 1 546 . 1 1 74 74 GLN N N 15 125.613 0.000 . 1 . . . . . . . . 6322 1 547 . 1 1 74 74 GLN NE2 N 15 111.804 0.000 . 1 . . . . . . . . 6322 1 548 . 1 1 74 74 GLN H H 1 9.056 0.000 . 1 . . . . . . . . 6322 1 549 . 1 1 74 74 GLN HB2 H 1 1.721 0.000 . 1 . . . . . . . . 6322 1 550 . 1 1 74 74 GLN HG2 H 1 1.390 0.000 . 1 . . . . . . . . 6322 1 551 . 1 1 75 75 MET CA C 13 56.845 0.000 . 1 . . . . . . . . 6322 1 552 . 1 1 75 75 MET CB C 13 30.947 0.000 . 1 . . . . . . . . 6322 1 553 . 1 1 76 76 THR CA C 13 60.222 0.000 . 1 . . . . . . . . 6322 1 554 . 1 1 76 76 THR CB C 13 71.715 0.000 . 1 . . . . . . . . 6322 1 555 . 1 1 76 76 THR HA H 1 4.736 0.000 . 1 . . . . . . . . 6322 1 556 . 1 1 76 76 THR HB H 1 4.132 0.000 . 1 . . . . . . . . 6322 1 557 . 1 1 76 76 THR N N 15 116.714 0.000 . 1 . . . . . . . . 6322 1 558 . 1 1 76 76 THR H H 1 7.846 0.000 . 1 . . . . . . . . 6322 1 559 . 1 1 76 76 THR HG21 H 1 1.220 0.000 . 1 . . . . . . . . 6322 1 560 . 1 1 76 76 THR HG22 H 1 1.220 0.000 . 1 . . . . . . . . 6322 1 561 . 1 1 76 76 THR HG23 H 1 1.220 0.000 . 1 . . . . . . . . 6322 1 562 . 1 1 77 77 PRO HD2 H 1 3.745 0.000 . 1 . . . . . . . . 6322 1 563 . 1 1 77 77 PRO HD3 H 1 3.940 0.000 . 1 . . . . . . . . 6322 1 564 . 1 1 77 77 PRO CA C 13 64.173 0.000 . 1 . . . . . . . . 6322 1 565 . 1 1 77 77 PRO CB C 13 31.780 0.000 . 1 . . . . . . . . 6322 1 566 . 1 1 77 77 PRO HB2 H 1 2.159 0.000 . 1 . . . . . . . . 6322 1 567 . 1 1 77 77 PRO HG2 H 1 2.001 0.000 . 1 . . . . . . . . 6322 1 568 . 1 1 78 78 THR CA C 13 63.167 0.000 . 1 . . . . . . . . 6322 1 569 . 1 1 78 78 THR CB C 13 71.931 0.000 . 1 . . . . . . . . 6322 1 570 . 1 1 78 78 THR HA H 1 4.463 0.000 . 1 . . . . . . . . 6322 1 571 . 1 1 78 78 THR HB H 1 3.760 0.000 . 1 . . . . . . . . 6322 1 572 . 1 1 78 78 THR N N 15 125.192 0.000 . 1 . . . . . . . . 6322 1 573 . 1 1 78 78 THR H H 1 9.237 0.000 . 1 . . . . . . . . 6322 1 574 . 1 1 78 78 THR HG21 H 1 1.183 0.000 . 1 . . . . . . . . 6322 1 575 . 1 1 78 78 THR HG22 H 1 1.183 0.000 . 1 . . . . . . . . 6322 1 576 . 1 1 78 78 THR HG23 H 1 1.183 0.000 . 1 . . . . . . . . 6322 1 577 . 1 1 79 79 LYS HB2 H 1 1.725 0.000 . 1 . . . . . . . . 6322 1 578 . 1 1 79 79 LYS HG2 H 1 1.368 0.000 . 1 . . . . . . . . 6322 1 579 . 1 1 79 79 LYS HB3 H 1 1.796 0.000 . 1 . . . . . . . . 6322 1 580 . 1 1 79 79 LYS HG3 H 1 1.447 0.000 . 1 . . . . . . . . 6322 1 581 . 1 1 79 79 LYS CA C 13 56.100 0.000 . 1 . . . . . . . . 6322 1 582 . 1 1 79 79 LYS CB C 13 34.222 0.000 . 1 . . . . . . . . 6322 1 583 . 1 1 79 79 LYS HA H 1 5.223 0.000 . 1 . . . . . . . . 6322 1 584 . 1 1 79 79 LYS N N 15 129.003 0.000 . 1 . . . . . . . . 6322 1 585 . 1 1 79 79 LYS H H 1 8.918 0.000 . 1 . . . . . . . . 6322 1 586 . 1 1 80 80 VAL CA C 13 59.297 0.000 . 1 . . . . . . . . 6322 1 587 . 1 1 80 80 VAL CB C 13 35.582 0.000 . 1 . . . . . . . . 6322 1 588 . 1 1 80 80 VAL HA H 1 5.272 0.000 . 1 . . . . . . . . 6322 1 589 . 1 1 80 80 VAL HB H 1 2.087 0.000 . 1 . . . . . . . . 6322 1 590 . 1 1 80 80 VAL N N 15 118.648 0.000 . 1 . . . . . . . . 6322 1 591 . 1 1 80 80 VAL H H 1 9.261 0.000 . 1 . . . . . . . . 6322 1 592 . 1 1 80 80 VAL HG11 H 1 0.926 0.000 . 1 . . . . . . . . 6322 1 593 . 1 1 80 80 VAL HG12 H 1 0.926 0.000 . 1 . . . . . . . . 6322 1 594 . 1 1 80 80 VAL HG13 H 1 0.926 0.000 . 1 . . . . . . . . 6322 1 595 . 1 1 80 80 VAL HG21 H 1 0.824 0.000 . 1 . . . . . . . . 6322 1 596 . 1 1 80 80 VAL HG22 H 1 0.824 0.000 . 1 . . . . . . . . 6322 1 597 . 1 1 80 80 VAL HG23 H 1 0.824 0.000 . 1 . . . . . . . . 6322 1 598 . 1 1 81 81 LYS CA C 13 55.520 0.000 . 1 . . . . . . . . 6322 1 599 . 1 1 81 81 LYS CB C 13 35.223 0.000 . 1 . . . . . . . . 6322 1 600 . 1 1 81 81 LYS HA H 1 4.947 0.000 . 1 . . . . . . . . 6322 1 601 . 1 1 81 81 LYS N N 15 123.163 0.000 . 1 . . . . . . . . 6322 1 602 . 1 1 81 81 LYS H H 1 9.125 0.000 . 1 . . . . . . . . 6322 1 603 . 1 1 81 81 LYS HB2 H 1 1.795 0.000 . 1 . . . . . . . . 6322 1 604 . 1 1 81 81 LYS HD2 H 1 1.639 0.000 . 1 . . . . . . . . 6322 1 605 . 1 1 81 81 LYS HG2 H 1 1.362 0.000 . 1 . . . . . . . . 6322 1 606 . 1 1 82 82 VAL CA C 13 60.868 0.000 . 1 . . . . . . . . 6322 1 607 . 1 1 82 82 VAL CB C 13 34.073 0.000 . 1 . . . . . . . . 6322 1 608 . 1 1 82 82 VAL HA H 1 5.010 0.000 . 1 . . . . . . . . 6322 1 609 . 1 1 82 82 VAL HB H 1 1.085 0.000 . 1 . . . . . . . . 6322 1 610 . 1 1 82 82 VAL N N 15 126.007 0.000 . 1 . . . . . . . . 6322 1 611 . 1 1 82 82 VAL H H 1 9.037 0.000 . 1 . . . . . . . . 6322 1 612 . 1 1 82 82 VAL HG11 H 1 0.718 0.000 . 1 . . . . . . . . 6322 1 613 . 1 1 82 82 VAL HG12 H 1 0.718 0.000 . 1 . . . . . . . . 6322 1 614 . 1 1 82 82 VAL HG13 H 1 0.718 0.000 . 1 . . . . . . . . 6322 1 615 . 1 1 82 82 VAL HG21 H 1 0.651 0.000 . 1 . . . . . . . . 6322 1 616 . 1 1 82 82 VAL HG22 H 1 0.651 0.000 . 1 . . . . . . . . 6322 1 617 . 1 1 82 82 VAL HG23 H 1 0.651 0.000 . 1 . . . . . . . . 6322 1 618 . 1 1 83 83 HIS HB2 H 1 3.089 0.000 . 1 . . . . . . . . 6322 1 619 . 1 1 83 83 HIS HB3 H 1 3.473 0.000 . 1 . . . . . . . . 6322 1 620 . 1 1 83 83 HIS CA C 13 53.568 0.000 . 1 . . . . . . . . 6322 1 621 . 1 1 83 83 HIS CB C 13 35.223 0.000 . 1 . . . . . . . . 6322 1 622 . 1 1 83 83 HIS HA H 1 5.767 0.000 . 1 . . . . . . . . 6322 1 623 . 1 1 83 83 HIS HD2 H 1 7.080 0.000 . 1 . . . . . . . . 6322 1 624 . 1 1 83 83 HIS N N 15 127.272 0.000 . 1 . . . . . . . . 6322 1 625 . 1 1 83 83 HIS H H 1 9.225 0.000 . 1 . . . . . . . . 6322 1 626 . 1 1 84 84 MET CA C 13 54.617 0.000 . 1 . . . . . . . . 6322 1 627 . 1 1 84 84 MET CB C 13 36.660 0.000 . 1 . . . . . . . . 6322 1 628 . 1 1 84 84 MET HA H 1 5.839 0.000 . 1 . . . . . . . . 6322 1 629 . 1 1 84 84 MET N N 15 124.217 0.000 . 1 . . . . . . . . 6322 1 630 . 1 1 84 84 MET H H 1 9.406 0.000 . 1 . . . . . . . . 6322 1 631 . 1 1 84 84 MET HB2 H 1 2.243 0.000 . 1 . . . . . . . . 6322 1 632 . 1 1 84 84 MET HG2 H 1 2.717 0.000 . 1 . . . . . . . . 6322 1 633 . 1 1 85 85 LYS CA C 13 55.158 0.000 . 1 . . . . . . . . 6322 1 634 . 1 1 85 85 LYS CB C 13 36.875 0.000 . 1 . . . . . . . . 6322 1 635 . 1 1 85 85 LYS HA H 1 5.186 0.000 . 1 . . . . . . . . 6322 1 636 . 1 1 85 85 LYS N N 15 121.810 0.000 . 1 . . . . . . . . 6322 1 637 . 1 1 85 85 LYS H H 1 9.554 0.000 . 1 . . . . . . . . 6322 1 638 . 1 1 85 85 LYS HB2 H 1 1.664 0.000 . 1 . . . . . . . . 6322 1 639 . 1 1 85 85 LYS HD2 H 1 1.847 0.000 . 1 . . . . . . . . 6322 1 640 . 1 1 85 85 LYS HG2 H 1 1.495 0.000 . 1 . . . . . . . . 6322 1 641 . 1 1 86 86 LYS CA C 13 57.672 0.000 . 1 . . . . . . . . 6322 1 642 . 1 1 86 86 LYS CB C 13 33.930 0.000 . 1 . . . . . . . . 6322 1 643 . 1 1 86 86 LYS HA H 1 4.455 0.000 . 1 . . . . . . . . 6322 1 644 . 1 1 86 86 LYS N N 15 125.227 0.000 . 1 . . . . . . . . 6322 1 645 . 1 1 86 86 LYS H H 1 8.392 0.000 . 1 . . . . . . . . 6322 1 646 . 1 1 86 86 LYS HB2 H 1 1.868 0.000 . 1 . . . . . . . . 6322 1 647 . 1 1 86 86 LYS HD2 H 1 1.678 0.000 . 1 . . . . . . . . 6322 1 648 . 1 1 86 86 LYS HG2 H 1 2.061 0.000 . 1 . . . . . . . . 6322 1 649 . 1 1 87 87 ALA CA C 13 52.966 0.000 . 1 . . . . . . . . 6322 1 650 . 1 1 87 87 ALA CB C 13 20.209 0.000 . 1 . . . . . . . . 6322 1 651 . 1 1 87 87 ALA HA H 1 4.454 0.000 . 1 . . . . . . . . 6322 1 652 . 1 1 87 87 ALA N N 15 127.775 0.000 . 1 . . . . . . . . 6322 1 653 . 1 1 87 87 ALA H H 1 8.394 0.000 . 1 . . . . . . . . 6322 1 654 . 1 1 87 87 ALA HB1 H 1 1.465 0.000 . 1 . . . . . . . . 6322 1 655 . 1 1 87 87 ALA HB2 H 1 1.465 0.000 . 1 . . . . . . . . 6322 1 656 . 1 1 87 87 ALA HB3 H 1 1.465 0.000 . 1 . . . . . . . . 6322 1 657 . 1 1 88 88 LEU CA C 13 57.851 0.000 . 1 . . . . . . . . 6322 1 658 . 1 1 88 88 LEU CB C 13 42.264 0.000 . 1 . . . . . . . . 6322 1 659 . 1 1 88 88 LEU HA H 1 4.121 0.000 . 1 . . . . . . . . 6322 1 660 . 1 1 88 88 LEU N N 15 123.119 0.000 . 1 . . . . . . . . 6322 1 661 . 1 1 88 88 LEU H H 1 8.815 0.000 . 1 . . . . . . . . 6322 1 662 . 1 1 88 88 LEU HB2 H 1 1.739 0.000 . 1 . . . . . . . . 6322 1 663 . 1 1 88 88 LEU HD21 H 1 0.953 0.000 . 1 . . . . . . . . 6322 1 664 . 1 1 88 88 LEU HD22 H 1 0.953 0.000 . 1 . . . . . . . . 6322 1 665 . 1 1 88 88 LEU HD23 H 1 0.953 0.000 . 1 . . . . . . . . 6322 1 666 . 1 1 89 89 SER HB2 H 1 3.798 0.000 . 1 . . . . . . . . 6322 1 667 . 1 1 89 89 SER HB3 H 1 3.888 0.000 . 1 . . . . . . . . 6322 1 668 . 1 1 89 89 SER CA C 13 57.923 0.000 . 1 . . . . . . . . 6322 1 669 . 1 1 89 89 SER CB C 13 64.604 0.000 . 1 . . . . . . . . 6322 1 670 . 1 1 89 89 SER HA H 1 4.501 0.000 . 1 . . . . . . . . 6322 1 671 . 1 1 89 89 SER N N 15 110.267 0.000 . 1 . . . . . . . . 6322 1 672 . 1 1 89 89 SER H H 1 7.805 0.000 . 1 . . . . . . . . 6322 1 673 . 1 1 90 90 GLY HA2 H 1 3.759 0.000 . 1 . . . . . . . . 6322 1 674 . 1 1 90 90 GLY HA3 H 1 4.146 0.000 . 1 . . . . . . . . 6322 1 675 . 1 1 90 90 GLY CA C 13 45.699 0.000 . 1 . . . . . . . . 6322 1 676 . 1 1 90 90 GLY N N 15 110.176 0.000 . 1 . . . . . . . . 6322 1 677 . 1 1 90 90 GLY H H 1 8.322 0.000 . 1 . . . . . . . . 6322 1 678 . 1 1 91 91 ASP CA C 13 53.760 0.000 . 1 . . . . . . . . 6322 1 679 . 1 1 91 91 ASP CB C 13 40.898 0.000 . 1 . . . . . . . . 6322 1 680 . 1 1 91 91 ASP HA H 1 4.687 0.000 . 1 . . . . . . . . 6322 1 681 . 1 1 91 91 ASP N N 15 119.178 0.000 . 1 . . . . . . . . 6322 1 682 . 1 1 91 91 ASP H H 1 8.299 0.000 . 1 . . . . . . . . 6322 1 683 . 1 1 91 91 ASP HB2 H 1 2.718 0.000 . 1 . . . . . . . . 6322 1 684 . 1 1 92 92 SER HB2 H 1 3.579 0.000 . 1 . . . . . . . . 6322 1 685 . 1 1 92 92 SER HB3 H 1 3.724 0.000 . 1 . . . . . . . . 6322 1 686 . 1 1 92 92 SER CA C 13 58.137 0.000 . 1 . . . . . . . . 6322 1 687 . 1 1 92 92 SER CB C 13 65.394 0.000 . 1 . . . . . . . . 6322 1 688 . 1 1 92 92 SER HA H 1 4.555 0.000 . 1 . . . . . . . . 6322 1 689 . 1 1 92 92 SER N N 15 112.731 0.000 . 1 . . . . . . . . 6322 1 690 . 1 1 92 92 SER H H 1 7.350 0.000 . 1 . . . . . . . . 6322 1 691 . 1 1 93 93 TYR HB2 H 1 2.703 0.000 . 1 . . . . . . . . 6322 1 692 . 1 1 93 93 TYR HB3 H 1 2.856 0.000 . 1 . . . . . . . . 6322 1 693 . 1 1 93 93 TYR CA C 13 57.808 0.000 . 1 . . . . . . . . 6322 1 694 . 1 1 93 93 TYR CB C 13 42.543 0.000 . 1 . . . . . . . . 6322 1 695 . 1 1 93 93 TYR HA H 1 4.867 0.000 . 1 . . . . . . . . 6322 1 696 . 1 1 93 93 TYR N N 15 117.433 0.000 . 1 . . . . . . . . 6322 1 697 . 1 1 93 93 TYR H H 1 8.834 0.000 . 1 . . . . . . . . 6322 1 698 . 1 1 93 93 TYR HD1 H 1 6.814 0.000 . 1 . . . . . . . . 6322 1 699 . 1 1 93 93 TYR HE1 H 1 6.582 0.000 . 1 . . . . . . . . 6322 1 700 . 1 1 94 94 TRP HB2 H 1 2.592 0.000 . 1 . . . . . . . . 6322 1 701 . 1 1 94 94 TRP HB3 H 1 2.746 0.000 . 1 . . . . . . . . 6322 1 702 . 1 1 94 94 TRP CA C 13 56.714 0.000 . 1 . . . . . . . . 6322 1 703 . 1 1 94 94 TRP CB C 13 33.319 0.000 . 1 . . . . . . . . 6322 1 704 . 1 1 94 94 TRP HA H 1 5.143 0.000 . 1 . . . . . . . . 6322 1 705 . 1 1 94 94 TRP HD1 H 1 6.844 0.000 . 1 . . . . . . . . 6322 1 706 . 1 1 94 94 TRP HE1 H 1 10.367 0.000 . 1 . . . . . . . . 6322 1 707 . 1 1 94 94 TRP HE3 H 1 6.916 0.000 . 1 . . . . . . . . 6322 1 708 . 1 1 94 94 TRP HZ2 H 1 7.320 0.000 . 1 . . . . . . . . 6322 1 709 . 1 1 94 94 TRP HZ3 H 1 6.660 0.000 . 1 . . . . . . . . 6322 1 710 . 1 1 94 94 TRP N N 15 122.387 0.000 . 1 . . . . . . . . 6322 1 711 . 1 1 94 94 TRP NE1 N 15 128.898 0.000 . 1 . . . . . . . . 6322 1 712 . 1 1 94 94 TRP H H 1 9.396 0.000 . 1 . . . . . . . . 6322 1 713 . 1 1 95 95 VAL CA C 13 61.155 0.000 . 1 . . . . . . . . 6322 1 714 . 1 1 95 95 VAL CB C 13 33.786 0.000 . 1 . . . . . . . . 6322 1 715 . 1 1 95 95 VAL HA H 1 4.813 0.000 . 1 . . . . . . . . 6322 1 716 . 1 1 95 95 VAL HB H 1 1.564 0.000 . 1 . . . . . . . . 6322 1 717 . 1 1 95 95 VAL N N 15 121.240 0.000 . 1 . . . . . . . . 6322 1 718 . 1 1 95 95 VAL H H 1 9.384 0.000 . 1 . . . . . . . . 6322 1 719 . 1 1 95 95 VAL HG11 H 1 0.602 0.000 . 1 . . . . . . . . 6322 1 720 . 1 1 95 95 VAL HG12 H 1 0.602 0.000 . 1 . . . . . . . . 6322 1 721 . 1 1 95 95 VAL HG13 H 1 0.602 0.000 . 1 . . . . . . . . 6322 1 722 . 1 1 96 96 PHE CA C 13 56.329 0.000 . 1 . . . . . . . . 6322 1 723 . 1 1 96 96 PHE CB C 13 40.862 0.000 . 1 . . . . . . . . 6322 1 724 . 1 1 96 96 PHE HA H 1 5.516 0.000 . 1 . . . . . . . . 6322 1 725 . 1 1 96 96 PHE HZ H 1 6.737 0.000 . 1 . . . . . . . . 6322 1 726 . 1 1 96 96 PHE N N 15 126.313 0.000 . 1 . . . . . . . . 6322 1 727 . 1 1 96 96 PHE H H 1 9.438 0.000 . 1 . . . . . . . . 6322 1 728 . 1 1 96 96 PHE HB2 H 1 3.194 0.000 . 1 . . . . . . . . 6322 1 729 . 1 1 96 96 PHE HD1 H 1 7.248 0.000 . 1 . . . . . . . . 6322 1 730 . 1 1 96 96 PHE HE2 H 1 6.992 0.000 . 1 . . . . . . . . 6322 1 731 . 1 1 97 97 VAL CA C 13 61.590 0.000 . 1 . . . . . . . . 6322 1 732 . 1 1 97 97 VAL CB C 13 34.645 0.000 . 1 . . . . . . . . 6322 1 733 . 1 1 97 97 VAL HA H 1 5.034 0.000 . 1 . . . . . . . . 6322 1 734 . 1 1 97 97 VAL HB H 1 2.091 0.000 . 1 . . . . . . . . 6322 1 735 . 1 1 97 97 VAL N N 15 123.853 0.000 . 1 . . . . . . . . 6322 1 736 . 1 1 97 97 VAL H H 1 9.065 0.000 . 1 . . . . . . . . 6322 1 737 . 1 1 97 97 VAL HG11 H 1 0.842 0.000 . 1 . . . . . . . . 6322 1 738 . 1 1 97 97 VAL HG12 H 1 0.842 0.000 . 1 . . . . . . . . 6322 1 739 . 1 1 97 97 VAL HG13 H 1 0.842 0.000 . 1 . . . . . . . . 6322 1 740 . 1 1 97 97 VAL HG21 H 1 0.733 0.000 . 1 . . . . . . . . 6322 1 741 . 1 1 97 97 VAL HG22 H 1 0.733 0.000 . 1 . . . . . . . . 6322 1 742 . 1 1 97 97 VAL HG23 H 1 0.733 0.000 . 1 . . . . . . . . 6322 1 743 . 1 1 98 98 LYS HB2 H 1 1.690 0.000 . 1 . . . . . . . . 6322 1 744 . 1 1 98 98 LYS HB3 H 1 1.796 0.000 . 1 . . . . . . . . 6322 1 745 . 1 1 98 98 LYS CA C 13 54.916 0.000 . 1 . . . . . . . . 6322 1 746 . 1 1 98 98 LYS CB C 13 36.873 0.000 . 1 . . . . . . . . 6322 1 747 . 1 1 98 98 LYS HA H 1 4.964 0.000 . 1 . . . . . . . . 6322 1 748 . 1 1 98 98 LYS N N 15 127.409 0.000 . 1 . . . . . . . . 6322 1 749 . 1 1 98 98 LYS H H 1 8.917 0.000 . 1 . . . . . . . . 6322 1 750 . 1 1 98 98 LYS HD2 H 1 1.651 0.000 . 1 . . . . . . . . 6322 1 751 . 1 1 98 98 LYS HG2 H 1 1.890 0.000 . 1 . . . . . . . . 6322 1 752 . 1 1 99 99 ARG CA C 13 57.330 0.000 . 1 . . . . . . . . 6322 1 753 . 1 1 99 99 ARG CB C 13 30.952 0.000 . 1 . . . . . . . . 6322 1 754 . 1 1 99 99 ARG HA H 1 4.518 0.000 . 1 . . . . . . . . 6322 1 755 . 1 1 99 99 ARG N N 15 124.623 0.000 . 1 . . . . . . . . 6322 1 756 . 1 1 99 99 ARG H H 1 8.635 0.000 . 1 . . . . . . . . 6322 1 757 . 1 1 99 99 ARG HB2 H 1 1.355 0.000 . 1 . . . . . . . . 6322 1 758 . 1 1 99 99 ARG HD2 H 1 2.988 0.000 . 1 . . . . . . . . 6322 1 759 . 1 1 99 99 ARG HG2 H 1 1.388 0.000 . 1 . . . . . . . . 6322 1 760 . 1 1 100 100 VAL CA C 13 64.366 0.000 . 1 . . . . . . . . 6322 1 761 . 1 1 100 100 VAL CB C 13 33.714 0.000 . 1 . . . . . . . . 6322 1 762 . 1 1 100 100 VAL HA H 1 4.038 0.000 . 1 . . . . . . . . 6322 1 763 . 1 1 100 100 VAL HB H 1 2.039 0.000 . 1 . . . . . . . . 6322 1 764 . 1 1 100 100 VAL N N 15 127.544 0.000 . 1 . . . . . . . . 6322 1 765 . 1 1 100 100 VAL H H 1 7.999 0.000 . 1 . . . . . . . . 6322 1 766 . 1 1 100 100 VAL HG11 H 1 0.915 0.000 . 1 . . . . . . . . 6322 1 767 . 1 1 100 100 VAL HG12 H 1 0.915 0.000 . 1 . . . . . . . . 6322 1 768 . 1 1 100 100 VAL HG13 H 1 0.915 0.000 . 1 . . . . . . . . 6322 1 769 . 1 1 100 100 VAL HG21 H 1 0.811 0.000 . 1 . . . . . . . . 6322 1 770 . 1 1 100 100 VAL HG22 H 1 0.811 0.000 . 1 . . . . . . . . 6322 1 771 . 1 1 100 100 VAL HG23 H 1 0.811 0.000 . 1 . . . . . . . . 6322 1 stop_ save_