data_6321 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6321 _Entry.Title ; Chemical Shift assignment of the Ground-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 . . . 6321 2 Klaartje Houben . . . 6321 3 Nocky Derix . . . 6321 4 Michael 'van der Horst' . . . 6321 5 Klaas Hellingwerf . . . 6321 6 Rolf Boelens . . . 6321 7 Robert Kaptein . . . 6321 8 Nico 'van Nuland' . . . 6321 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6321 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 184 6321 '15N chemical shifts' 106 6321 '1H chemical shifts' 519 6321 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 . 6321 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6322 'Delta25-PYP light state' 6321 PDB 1XFN 'BMRB Entry Tracking System' 6321 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6321 _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 . . . 6321 1 2 Klaartje Houben . . . 6321 1 3 Nocky Derix . . . 6321 1 4 David Marks . . . 6321 1 5 Michael 'van der Horst' . . . 6321 1 6 Klaas Hellingwerf . . . 6321 1 7 Rolf Boelens . . . 6321 1 8 Robert Kaptein . . . 6321 1 9 Nico 'van Nuland' . . . 6321 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_molecular_system _Assembly.Sf_category assembly _Assembly.Sf_framecode molecular_system _Assembly.Entry_ID 6321 _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 6321 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 ground State' 1 $Delta25-PYP . . . native . . . . . 6321 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID delta25-PYP abbreviation 6321 1 delta25-PYP system 6321 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID Photosensor 6321 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Delta25-PYP _Entity.Sf_category entity _Entity.Sf_framecode Delta25-PYP _Entity.Entry_ID 6321 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Delta25-PYP ground 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 . . . . 6321 1 2 no BMRB 6322 . Delta25-PYP . . . . . 100.00 100 100.00 100.00 4.10e-67 . . . . 6321 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 . . . . 6321 1 4 no PDB 1F98 . "Crystal Structure Of The Photoactive Yellow Protein Mutant T50v" . . . . . 100.00 125 99.00 99.00 2.16e-66 . . . . 6321 1 5 no PDB 1F9I . "Crystal Structure Of The Photoactive Yellow Protein Mutant Y42f" . . . . . 100.00 125 99.00 100.00 1.66e-66 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 1 10 no PDB 1NWZ . "Pyp Ultra-High Resolution Structure Of A Bacterial Photoreceptor" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6321 1 11 no PDB 1ODV . "Photoactive Yellow Protein 1-25 Deletion Mutant" . . . . . 100.00 100 100.00 100.00 4.10e-67 . . . . 6321 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 . . . . 6321 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 . . . . 6321 1 14 no PDB 1OTA . "E46q Mutant Of Photoactive Yellow Protein, P63 At 295k" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6321 1 15 no PDB 1OTB . "Wild Type Photoactive Yellow Protein, P63 At 295k" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6321 1 16 no PDB 1OTE . "E46q Mutant Of Photoactive Yellow Protein, P65 At 110k" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6321 1 17 no PDB 1OTI . "E46q Mutant Of Photoactive Yellow Protein, P65 At 295k" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 1 31 no PDB 1UGU . "Crystal Structure Of Pyp E46q Mutant" . . . . . 100.00 125 99.00 100.00 1.29e-66 . . . . 6321 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 . . . . 6321 1 33 no PDB 1UWP . "Initial Events In The Photocycle Of Photoactive Yellow Protein" . . . . . 100.00 125 97.00 97.00 5.36e-64 . . . . 6321 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 . . . . 6321 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 . . . . 6321 1 36 no PDB 2D01 . "Wild Type Photoactive Yellow Protein, P65 Form" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6321 1 37 no PDB 2D02 . "R52q Mutant Of Photoactive Yellow Protein, P65 Form" . . . . . 100.00 125 99.00 100.00 2.00e-66 . . . . 6321 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 . . . . 6321 1 39 no PDB 2KX6 . "Signaling State Of Photoactive Yellow Protein" . . . . . 100.00 130 100.00 100.00 4.87e-67 . . . . 6321 1 40 no PDB 2PHY . "Photoactive Yellow Protein, Dark State (Unbleached)" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6321 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 . . . . 6321 1 42 no PDB 2PYR . "Photoactive Yellow Protein, 1 Nanosecond Intermediate (287k)" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6321 1 43 no PDB 2QJ5 . "Pyp Ultra-High Resolution Of A Bacterial Photoreceptor" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6321 1 44 no PDB 2QJ7 . "Pyp Ultra-High Resolution Of A Bacterial Photoreceptor" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 1 49 no PDB 3PYP . "Photoactive Yellow Protein, Cryotrapped Early Light Cycle Intermediate" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6321 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 . . . . 6321 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 . . . . 6321 1 52 no PDB 3VE3 . "Structure Of Ict Intermediate From Time-resolved Laue Crystallography" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6321 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 . . . . 6321 1 54 no PDB 4B9O . "The Pr0 Photocycle Intermediate Of Photoactive Yellow Protein" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6321 1 55 no PDB 4BBT . "The Pr1 Photocycle Intermediate Of Photoactive Yellow Protein" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6321 1 56 no PDB 4BBU . "The Pr2 Photocycle Intermediate Of Photoactive Yellow Protein" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6321 1 57 no PDB 4BBV . "The Pb0 Photocycle Intermediate Of Photoactive Yellow Protein" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 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 . . . . 6321 1 66 no EMBL CAA67391 . "photoactive yellow protein [Halorhodospira halophila]" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6321 1 67 no GB AAA61735 . "photoactive yellow protein [Halorhodospira halophila]" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6321 1 68 no GB AAB28014 . "photoactive yellow protein, PYP [Ectothiorhodospira halophila, Peptide, 125 aa]" . . . . . 100.00 125 99.00 100.00 1.19e-66 . . . . 6321 1 69 no SP P16113 . "RecName: Full=Photoactive yellow protein; Short=PYP [Halorhodospira halophila]" . . . . . 100.00 125 100.00 100.00 4.44e-67 . . . . 6321 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID delta25-PYP abbreviation 6321 1 'Delta25-PYP ground State' common 6321 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 . 6321 1 2 . ALA . 6321 1 3 . PHE . 6321 1 4 . GLY . 6321 1 5 . ALA . 6321 1 6 . ILE . 6321 1 7 . GLN . 6321 1 8 . LEU . 6321 1 9 . ASP . 6321 1 10 . GLY . 6321 1 11 . ASP . 6321 1 12 . GLY . 6321 1 13 . ASN . 6321 1 14 . ILE . 6321 1 15 . LEU . 6321 1 16 . GLN . 6321 1 17 . TYR . 6321 1 18 . ASN . 6321 1 19 . ALA . 6321 1 20 . ALA . 6321 1 21 . GLU . 6321 1 22 . GLY . 6321 1 23 . ASP . 6321 1 24 . ILE . 6321 1 25 . THR . 6321 1 26 . GLY . 6321 1 27 . ARG . 6321 1 28 . ASP . 6321 1 29 . PRO . 6321 1 30 . LYS . 6321 1 31 . GLN . 6321 1 32 . VAL . 6321 1 33 . ILE . 6321 1 34 . GLY . 6321 1 35 . LYS . 6321 1 36 . ASN . 6321 1 37 . PHE . 6321 1 38 . PHE . 6321 1 39 . LYS . 6321 1 40 . ASP . 6321 1 41 . VAL . 6321 1 42 . ALA . 6321 1 43 . PRO . 6321 1 44 . CYS . 6321 1 45 . THR . 6321 1 46 . ASP . 6321 1 47 . SER . 6321 1 48 . PRO . 6321 1 49 . GLU . 6321 1 50 . PHE . 6321 1 51 . TYR . 6321 1 52 . GLY . 6321 1 53 . LYS . 6321 1 54 . PHE . 6321 1 55 . LYS . 6321 1 56 . GLU . 6321 1 57 . GLY . 6321 1 58 . VAL . 6321 1 59 . ALA . 6321 1 60 . SER . 6321 1 61 . GLY . 6321 1 62 . ASN . 6321 1 63 . LEU . 6321 1 64 . ASN . 6321 1 65 . THR . 6321 1 66 . MET . 6321 1 67 . PHE . 6321 1 68 . GLU . 6321 1 69 . TYR . 6321 1 70 . THR . 6321 1 71 . PHE . 6321 1 72 . ASP . 6321 1 73 . TYR . 6321 1 74 . GLN . 6321 1 75 . MET . 6321 1 76 . THR . 6321 1 77 . PRO . 6321 1 78 . THR . 6321 1 79 . LYS . 6321 1 80 . VAL . 6321 1 81 . LYS . 6321 1 82 . VAL . 6321 1 83 . HIS . 6321 1 84 . MET . 6321 1 85 . LYS . 6321 1 86 . LYS . 6321 1 87 . ALA . 6321 1 88 . LEU . 6321 1 89 . SER . 6321 1 90 . GLY . 6321 1 91 . ASP . 6321 1 92 . SER . 6321 1 93 . TYR . 6321 1 94 . TRP . 6321 1 95 . VAL . 6321 1 96 . PHE . 6321 1 97 . VAL . 6321 1 98 . LYS . 6321 1 99 . ARG . 6321 1 100 . VAL . 6321 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 6321 1 . ALA 2 2 6321 1 . PHE 3 3 6321 1 . GLY 4 4 6321 1 . ALA 5 5 6321 1 . ILE 6 6 6321 1 . GLN 7 7 6321 1 . LEU 8 8 6321 1 . ASP 9 9 6321 1 . GLY 10 10 6321 1 . ASP 11 11 6321 1 . GLY 12 12 6321 1 . ASN 13 13 6321 1 . ILE 14 14 6321 1 . LEU 15 15 6321 1 . GLN 16 16 6321 1 . TYR 17 17 6321 1 . ASN 18 18 6321 1 . ALA 19 19 6321 1 . ALA 20 20 6321 1 . GLU 21 21 6321 1 . GLY 22 22 6321 1 . ASP 23 23 6321 1 . ILE 24 24 6321 1 . THR 25 25 6321 1 . GLY 26 26 6321 1 . ARG 27 27 6321 1 . ASP 28 28 6321 1 . PRO 29 29 6321 1 . LYS 30 30 6321 1 . GLN 31 31 6321 1 . VAL 32 32 6321 1 . ILE 33 33 6321 1 . GLY 34 34 6321 1 . LYS 35 35 6321 1 . ASN 36 36 6321 1 . PHE 37 37 6321 1 . PHE 38 38 6321 1 . LYS 39 39 6321 1 . ASP 40 40 6321 1 . VAL 41 41 6321 1 . ALA 42 42 6321 1 . PRO 43 43 6321 1 . CYS 44 44 6321 1 . THR 45 45 6321 1 . ASP 46 46 6321 1 . SER 47 47 6321 1 . PRO 48 48 6321 1 . GLU 49 49 6321 1 . PHE 50 50 6321 1 . TYR 51 51 6321 1 . GLY 52 52 6321 1 . LYS 53 53 6321 1 . PHE 54 54 6321 1 . LYS 55 55 6321 1 . GLU 56 56 6321 1 . GLY 57 57 6321 1 . VAL 58 58 6321 1 . ALA 59 59 6321 1 . SER 60 60 6321 1 . GLY 61 61 6321 1 . ASN 62 62 6321 1 . LEU 63 63 6321 1 . ASN 64 64 6321 1 . THR 65 65 6321 1 . MET 66 66 6321 1 . PHE 67 67 6321 1 . GLU 68 68 6321 1 . TYR 69 69 6321 1 . THR 70 70 6321 1 . PHE 71 71 6321 1 . ASP 72 72 6321 1 . TYR 73 73 6321 1 . GLN 74 74 6321 1 . MET 75 75 6321 1 . THR 76 76 6321 1 . PRO 77 77 6321 1 . THR 78 78 6321 1 . LYS 79 79 6321 1 . VAL 80 80 6321 1 . LYS 81 81 6321 1 . VAL 82 82 6321 1 . HIS 83 83 6321 1 . MET 84 84 6321 1 . LYS 85 85 6321 1 . LYS 86 86 6321 1 . ALA 87 87 6321 1 . LEU 88 88 6321 1 . SER 89 89 6321 1 . GLY 90 90 6321 1 . ASP 91 91 6321 1 . SER 92 92 6321 1 . TYR 93 93 6321 1 . TRP 94 94 6321 1 . VAL 95 95 6321 1 . PHE 96 96 6321 1 . VAL 97 97 6321 1 . LYS 98 98 6321 1 . ARG 99 99 6321 1 . VAL 100 100 6321 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 6321 _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 . . . . . . . . . . . . . . . . . . . . . 6321 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 6321 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . 6321 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6321 _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 ground State' '[U-13C; U-15N]' . . 1 $Delta25-PYP . . 1 . . mM . . . . 6321 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 6321 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6321 _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 ground State' [U-15N] . . 1 $Delta25-PYP . . 1 . . mM . . . . 6321 2 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 6321 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 6321 _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 6321 1 temperature 293 0 K 6321 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6321 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6321 _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 unknown unknown . 0 'spectrometer information not available' . . 6321 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 6321 _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 . . . . . . . . . . . . . . . . . 1 $sample_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6321 1 2 . . . . . . . . . . . . . . . . . 1 $sample_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6321 1 stop_ 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 6321 _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 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6321 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 6321 _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 . . . 6321 1 2 sample_2 . . . 6321 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 1.543 0.000 . 1 . . . . . . . . 6321 1 2 . 1 1 1 1 LEU HB3 H 1 1.637 0.000 . 1 . . . . . . . . 6321 1 3 . 1 1 1 1 LEU CA C 13 55.479 0.000 . 1 . . . . . . . . 6321 1 4 . 1 1 1 1 LEU CB C 13 42.272 0.000 . 1 . . . . . . . . 6321 1 5 . 1 1 1 1 LEU HA H 1 4.242 0.000 . 1 . . . . . . . . 6321 1 6 . 1 1 1 1 LEU HG H 1 1.384 0.000 . 1 . . . . . . . . 6321 1 7 . 1 1 1 1 LEU N N 15 120.801 0.000 . 1 . . . . . . . . 6321 1 8 . 1 1 1 1 LEU H H 1 7.928 0.000 . 1 . . . . . . . . 6321 1 9 . 1 1 2 2 ALA CA C 13 52.576 0.000 . 1 . . . . . . . . 6321 1 10 . 1 1 2 2 ALA CB C 13 19.302 0.000 . 1 . . . . . . . . 6321 1 11 . 1 1 2 2 ALA HA H 1 4.256 0.000 . 1 . . . . . . . . 6321 1 12 . 1 1 2 2 ALA N N 15 123.019 0.000 . 1 . . . . . . . . 6321 1 13 . 1 1 2 2 ALA H H 1 7.944 0.000 . 1 . . . . . . . . 6321 1 14 . 1 1 2 2 ALA HB1 H 1 1.291 0.000 . 1 . . . . . . . . 6321 1 15 . 1 1 2 2 ALA HB2 H 1 1.291 0.000 . 1 . . . . . . . . 6321 1 16 . 1 1 2 2 ALA HB3 H 1 1.291 0.000 . 1 . . . . . . . . 6321 1 17 . 1 1 3 3 PHE CA C 13 55.938 0.000 . 1 . . . . . . . . 6321 1 18 . 1 1 3 3 PHE CB C 13 39.743 0.000 . 1 . . . . . . . . 6321 1 19 . 1 1 3 3 PHE HA H 1 4.996 0.000 . 1 . . . . . . . . 6321 1 20 . 1 1 3 3 PHE N N 15 117.546 0.000 . 1 . . . . . . . . 6321 1 21 . 1 1 3 3 PHE H H 1 7.398 0.000 . 1 . . . . . . . . 6321 1 22 . 1 1 3 3 PHE HB2 H 1 3.256 0.000 . 1 . . . . . . . . 6321 1 23 . 1 1 3 3 PHE HD1 H 1 7.216 0.000 . 1 . . . . . . . . 6321 1 24 . 1 1 4 4 GLY HA2 H 1 4.336 0.000 . 1 . . . . . . . . 6321 1 25 . 1 1 4 4 GLY HA3 H 1 4.532 0.000 . 1 . . . . . . . . 6321 1 26 . 1 1 4 4 GLY CA C 13 45.819 0.000 . 1 . . . . . . . . 6321 1 27 . 1 1 4 4 GLY N N 15 110.991 0.000 . 1 . . . . . . . . 6321 1 28 . 1 1 4 4 GLY H H 1 9.408 0.000 . 1 . . . . . . . . 6321 1 29 . 1 1 5 5 ALA CA C 13 52.207 0.000 . 1 . . . . . . . . 6321 1 30 . 1 1 5 5 ALA CB C 13 22.583 0.000 . 1 . . . . . . . . 6321 1 31 . 1 1 5 5 ALA HA H 1 5.562 0.000 . 1 . . . . . . . . 6321 1 32 . 1 1 5 5 ALA N N 15 124.929 0.000 . 1 . . . . . . . . 6321 1 33 . 1 1 5 5 ALA H H 1 8.367 0.000 . 1 . . . . . . . . 6321 1 34 . 1 1 5 5 ALA HB1 H 1 1.531 0.000 . 1 . . . . . . . . 6321 1 35 . 1 1 5 5 ALA HB2 H 1 1.531 0.000 . 1 . . . . . . . . 6321 1 36 . 1 1 5 5 ALA HB3 H 1 1.531 0.000 . 1 . . . . . . . . 6321 1 37 . 1 1 6 6 ILE CA C 13 59.879 0.000 . 1 . . . . . . . . 6321 1 38 . 1 1 6 6 ILE CB C 13 42.819 0.000 . 1 . . . . . . . . 6321 1 39 . 1 1 6 6 ILE HA H 1 4.515 0.000 . 1 . . . . . . . . 6321 1 40 . 1 1 6 6 ILE HB H 1 1.357 0.000 . 1 . . . . . . . . 6321 1 41 . 1 1 6 6 ILE N N 15 124.656 0.000 . 1 . . . . . . . . 6321 1 42 . 1 1 6 6 ILE H H 1 9.024 0.000 . 1 . . . . . . . . 6321 1 43 . 1 1 6 6 ILE HD11 H 1 0.551 0.000 . 1 . . . . . . . . 6321 1 44 . 1 1 6 6 ILE HD12 H 1 0.551 0.000 . 1 . . . . . . . . 6321 1 45 . 1 1 6 6 ILE HD13 H 1 0.551 0.000 . 1 . . . . . . . . 6321 1 46 . 1 1 6 6 ILE HG12 H 1 0.799 0.000 . 1 . . . . . . . . 6321 1 47 . 1 1 6 6 ILE HG21 H 1 0.683 0.000 . 1 . . . . . . . . 6321 1 48 . 1 1 6 6 ILE HG22 H 1 0.683 0.000 . 1 . . . . . . . . 6321 1 49 . 1 1 6 6 ILE HG23 H 1 0.683 0.000 . 1 . . . . . . . . 6321 1 50 . 1 1 7 7 GLN HE21 H 1 7.122 0.000 . 1 . . . . . . . . 6321 1 51 . 1 1 7 7 GLN HE22 H 1 6.722 0.000 . 1 . . . . . . . . 6321 1 52 . 1 1 7 7 GLN CA C 13 53.724 0.000 . 1 . . . . . . . . 6321 1 53 . 1 1 7 7 GLN CB C 13 30.035 0.000 . 1 . . . . . . . . 6321 1 54 . 1 1 7 7 GLN HA H 1 4.224 0.000 . 1 . . . . . . . . 6321 1 55 . 1 1 7 7 GLN N N 15 127.895 0.000 . 1 . . . . . . . . 6321 1 56 . 1 1 7 7 GLN NE2 N 15 110.984 0.000 . 1 . . . . . . . . 6321 1 57 . 1 1 7 7 GLN H H 1 8.345 0.000 . 1 . . . . . . . . 6321 1 58 . 1 1 7 7 GLN HB2 H 1 1.501 0.000 . 1 . . . . . . . . 6321 1 59 . 1 1 7 7 GLN HG2 H 1 0.676 0.000 . 1 . . . . . . . . 6321 1 60 . 1 1 8 8 LEU HB2 H 1 1.637 0.000 . 1 . . . . . . . . 6321 1 61 . 1 1 8 8 LEU HB3 H 1 1.791 0.000 . 1 . . . . . . . . 6321 1 62 . 1 1 8 8 LEU CA C 13 52.858 0.000 . 1 . . . . . . . . 6321 1 63 . 1 1 8 8 LEU CB C 13 46.511 0.000 . 1 . . . . . . . . 6321 1 64 . 1 1 8 8 LEU HA H 1 5.541 0.000 . 1 . . . . . . . . 6321 1 65 . 1 1 8 8 LEU HG H 1 1.164 0.000 . 1 . . . . . . . . 6321 1 66 . 1 1 8 8 LEU N N 15 128.479 0.000 . 1 . . . . . . . . 6321 1 67 . 1 1 8 8 LEU H H 1 9.492 0.000 . 1 . . . . . . . . 6321 1 68 . 1 1 8 8 LEU HD11 H 1 0.303 0.000 . 1 . . . . . . . . 6321 1 69 . 1 1 8 8 LEU HD12 H 1 0.303 0.000 . 1 . . . . . . . . 6321 1 70 . 1 1 8 8 LEU HD13 H 1 0.303 0.000 . 1 . . . . . . . . 6321 1 71 . 1 1 8 8 LEU HD21 H 1 -0.303 0.000 . 1 . . . . . . . . 6321 1 72 . 1 1 8 8 LEU HD22 H 1 -0.303 0.000 . 1 . . . . . . . . 6321 1 73 . 1 1 8 8 LEU HD23 H 1 -0.303 0.000 . 1 . . . . . . . . 6321 1 74 . 1 1 9 9 ASP HB2 H 1 2.773 0.000 . 1 . . . . . . . . 6321 1 75 . 1 1 9 9 ASP HB3 H 1 3.522 0.000 . 1 . . . . . . . . 6321 1 76 . 1 1 9 9 ASP CA C 13 52.604 0.000 . 1 . . . . . . . . 6321 1 77 . 1 1 9 9 ASP CB C 13 41.794 0.000 . 1 . . . . . . . . 6321 1 78 . 1 1 9 9 ASP HA H 1 5.077 0.000 . 1 . . . . . . . . 6321 1 79 . 1 1 9 9 ASP N N 15 118.913 0.000 . 1 . . . . . . . . 6321 1 80 . 1 1 9 9 ASP H H 1 8.268 0.000 . 1 . . . . . . . . 6321 1 81 . 1 1 10 10 GLY CA C 13 47.637 0.000 . 1 . . . . . . . . 6321 1 82 . 1 1 10 10 GLY N N 15 103.873 0.000 . 1 . . . . . . . . 6321 1 83 . 1 1 10 10 GLY H H 1 8.866 0.000 . 1 . . . . . . . . 6321 1 84 . 1 1 10 10 GLY HA2 H 1 3.905 0.000 . 1 . . . . . . . . 6321 1 85 . 1 1 11 11 ASP HB2 H 1 2.625 0.000 . 1 . . . . . . . . 6321 1 86 . 1 1 11 11 ASP HB3 H 1 2.871 0.000 . 1 . . . . . . . . 6321 1 87 . 1 1 11 11 ASP CA C 13 54.414 0.000 . 1 . . . . . . . . 6321 1 88 . 1 1 11 11 ASP CB C 13 43.024 0.000 . 1 . . . . . . . . 6321 1 89 . 1 1 11 11 ASP HA H 1 5.059 0.000 . 1 . . . . . . . . 6321 1 90 . 1 1 11 11 ASP N N 15 116.719 0.000 . 1 . . . . . . . . 6321 1 91 . 1 1 11 11 ASP H H 1 7.961 0.000 . 1 . . . . . . . . 6321 1 92 . 1 1 12 12 GLY HA2 H 1 3.550 0.000 . 1 . . . . . . . . 6321 1 93 . 1 1 12 12 GLY HA3 H 1 4.457 0.000 . 1 . . . . . . . . 6321 1 94 . 1 1 12 12 GLY CA C 13 46.058 0.000 . 1 . . . . . . . . 6321 1 95 . 1 1 12 12 GLY N N 15 109.341 0.000 . 1 . . . . . . . . 6321 1 96 . 1 1 12 12 GLY H H 1 8.714 0.000 . 1 . . . . . . . . 6321 1 97 . 1 1 13 13 ASN HB2 H 1 2.147 0.000 . 1 . . . . . . . . 6321 1 98 . 1 1 13 13 ASN HD22 H 1 7.382 0.000 . 1 . . . . . . . . 6321 1 99 . 1 1 13 13 ASN HB3 H 1 2.885 0.000 . 1 . . . . . . . . 6321 1 100 . 1 1 13 13 ASN HD21 H 1 8.641 0.000 . 1 . . . . . . . . 6321 1 101 . 1 1 13 13 ASN CA C 13 53.875 0.000 . 1 . . . . . . . . 6321 1 102 . 1 1 13 13 ASN CB C 13 38.786 0.000 . 1 . . . . . . . . 6321 1 103 . 1 1 13 13 ASN HA H 1 4.939 0.000 . 1 . . . . . . . . 6321 1 104 . 1 1 13 13 ASN N N 15 122.193 0.000 . 1 . . . . . . . . 6321 1 105 . 1 1 13 13 ASN ND2 N 15 120.281 0.000 . 1 . . . . . . . . 6321 1 106 . 1 1 13 13 ASN H H 1 9.104 0.000 . 1 . . . . . . . . 6321 1 107 . 1 1 14 14 ILE HG12 H 1 0.672 0.000 . 1 . . . . . . . . 6321 1 108 . 1 1 14 14 ILE HG13 H 1 0.850 0.000 . 1 . . . . . . . . 6321 1 109 . 1 1 14 14 ILE CA C 13 63.295 0.000 . 1 . . . . . . . . 6321 1 110 . 1 1 14 14 ILE CB C 13 38.147 0.000 . 1 . . . . . . . . 6321 1 111 . 1 1 14 14 ILE HA H 1 3.983 0.000 . 1 . . . . . . . . 6321 1 112 . 1 1 14 14 ILE HB H 1 2.070 0.000 . 1 . . . . . . . . 6321 1 113 . 1 1 14 14 ILE N N 15 120.280 0.000 . 1 . . . . . . . . 6321 1 114 . 1 1 14 14 ILE H H 1 8.697 0.000 . 1 . . . . . . . . 6321 1 115 . 1 1 14 14 ILE HD11 H 1 0.296 0.000 . 1 . . . . . . . . 6321 1 116 . 1 1 14 14 ILE HD12 H 1 0.296 0.000 . 1 . . . . . . . . 6321 1 117 . 1 1 14 14 ILE HD13 H 1 0.296 0.000 . 1 . . . . . . . . 6321 1 118 . 1 1 15 15 LEU HB2 H 1 0.871 0.000 . 1 . . . . . . . . 6321 1 119 . 1 1 15 15 LEU HB3 H 1 1.395 0.000 . 1 . . . . . . . . 6321 1 120 . 1 1 15 15 LEU CA C 13 55.910 0.000 . 1 . . . . . . . . 6321 1 121 . 1 1 15 15 LEU CB C 13 43.161 0.000 . 1 . . . . . . . . 6321 1 122 . 1 1 15 15 LEU HA H 1 4.383 0.000 . 1 . . . . . . . . 6321 1 123 . 1 1 15 15 LEU HG H 1 1.630 0.000 . 1 . . . . . . . . 6321 1 124 . 1 1 15 15 LEU N N 15 130.943 0.000 . 1 . . . . . . . . 6321 1 125 . 1 1 15 15 LEU H H 1 9.673 0.000 . 1 . . . . . . . . 6321 1 126 . 1 1 15 15 LEU HD11 H 1 0.748 0.000 . 1 . . . . . . . . 6321 1 127 . 1 1 15 15 LEU HD12 H 1 0.748 0.000 . 1 . . . . . . . . 6321 1 128 . 1 1 15 15 LEU HD13 H 1 0.748 0.000 . 1 . . . . . . . . 6321 1 129 . 1 1 15 15 LEU HD21 H 1 0.676 0.000 . 1 . . . . . . . . 6321 1 130 . 1 1 15 15 LEU HD22 H 1 0.676 0.000 . 1 . . . . . . . . 6321 1 131 . 1 1 15 15 LEU HD23 H 1 0.676 0.000 . 1 . . . . . . . . 6321 1 132 . 1 1 16 16 GLN HB2 H 1 1.762 0.000 . 1 . . . . . . . . 6321 1 133 . 1 1 16 16 GLN HE21 H 1 7.539 0.000 . 1 . . . . . . . . 6321 1 134 . 1 1 16 16 GLN HG2 H 1 2.358 0.000 . 1 . . . . . . . . 6321 1 135 . 1 1 16 16 GLN HB3 H 1 2.236 0.000 . 1 . . . . . . . . 6321 1 136 . 1 1 16 16 GLN HE22 H 1 7.191 0.000 . 1 . . . . . . . . 6321 1 137 . 1 1 16 16 GLN HG3 H 1 2.496 0.000 . 1 . . . . . . . . 6321 1 138 . 1 1 16 16 GLN CA C 13 56.002 0.000 . 1 . . . . . . . . 6321 1 139 . 1 1 16 16 GLN CB C 13 34.752 0.000 . 1 . . . . . . . . 6321 1 140 . 1 1 16 16 GLN HA H 1 4.551 0.000 . 1 . . . . . . . . 6321 1 141 . 1 1 16 16 GLN N N 15 113.991 0.000 . 1 . . . . . . . . 6321 1 142 . 1 1 16 16 GLN NE2 N 15 112.898 0.000 . 1 . . . . . . . . 6321 1 143 . 1 1 16 16 GLN H H 1 7.568 0.000 . 1 . . . . . . . . 6321 1 144 . 1 1 17 17 TYR HB2 H 1 2.476 0.000 . 1 . . . . . . . . 6321 1 145 . 1 1 17 17 TYR HB3 H 1 3.046 0.000 . 1 . . . . . . . . 6321 1 146 . 1 1 17 17 TYR CA C 13 59.138 0.000 . 1 . . . . . . . . 6321 1 147 . 1 1 17 17 TYR CB C 13 42.204 0.000 . 1 . . . . . . . . 6321 1 148 . 1 1 17 17 TYR HA H 1 4.773 0.000 . 1 . . . . . . . . 6321 1 149 . 1 1 17 17 TYR N N 15 126.836 0.000 . 1 . . . . . . . . 6321 1 150 . 1 1 17 17 TYR H H 1 8.570 0.000 . 1 . . . . . . . . 6321 1 151 . 1 1 17 17 TYR HD1 H 1 6.828 0.000 . 1 . . . . . . . . 6321 1 152 . 1 1 17 17 TYR HE1 H 1 6.593 0.000 . 1 . . . . . . . . 6321 1 153 . 1 1 18 18 ASN HB2 H 1 3.361 0.000 . 1 . . . . . . . . 6321 1 154 . 1 1 18 18 ASN HD22 H 1 7.404 0.000 . 1 . . . . . . . . 6321 1 155 . 1 1 18 18 ASN HB3 H 1 3.707 0.000 . 1 . . . . . . . . 6321 1 156 . 1 1 18 18 ASN HD21 H 1 8.084 0.000 . 1 . . . . . . . . 6321 1 157 . 1 1 18 18 ASN CA C 13 52.660 0.000 . 1 . . . . . . . . 6321 1 158 . 1 1 18 18 ASN CB C 13 39.469 0.000 . 1 . . . . . . . . 6321 1 159 . 1 1 18 18 ASN HA H 1 4.944 0.000 . 1 . . . . . . . . 6321 1 160 . 1 1 18 18 ASN N N 15 125.476 0.000 . 1 . . . . . . . . 6321 1 161 . 1 1 18 18 ASN ND2 N 15 112.515 0.000 . 1 . . . . . . . . 6321 1 162 . 1 1 18 18 ASN H H 1 8.013 0.000 . 1 . . . . . . . . 6321 1 163 . 1 1 19 19 ALA CA C 13 55.023 0.000 . 1 . . . . . . . . 6321 1 164 . 1 1 19 19 ALA CB C 13 18.276 0.000 . 1 . . . . . . . . 6321 1 165 . 1 1 19 19 ALA HA H 1 4.156 0.000 . 1 . . . . . . . . 6321 1 166 . 1 1 19 19 ALA N N 15 121.380 0.000 . 1 . . . . . . . . 6321 1 167 . 1 1 19 19 ALA H H 1 8.569 0.000 . 1 . . . . . . . . 6321 1 168 . 1 1 19 19 ALA HB1 H 1 1.523 0.000 . 1 . . . . . . . . 6321 1 169 . 1 1 19 19 ALA HB2 H 1 1.523 0.000 . 1 . . . . . . . . 6321 1 170 . 1 1 19 19 ALA HB3 H 1 1.523 0.000 . 1 . . . . . . . . 6321 1 171 . 1 1 20 20 ALA CA C 13 55.277 0.000 . 1 . . . . . . . . 6321 1 172 . 1 1 20 20 ALA CB C 13 17.593 0.000 . 1 . . . . . . . . 6321 1 173 . 1 1 20 20 ALA HA H 1 4.138 0.000 . 1 . . . . . . . . 6321 1 174 . 1 1 20 20 ALA N N 15 119.460 0.000 . 1 . . . . . . . . 6321 1 175 . 1 1 20 20 ALA H H 1 8.220 0.000 . 1 . . . . . . . . 6321 1 176 . 1 1 20 20 ALA HB1 H 1 1.285 0.000 . 1 . . . . . . . . 6321 1 177 . 1 1 20 20 ALA HB2 H 1 1.285 0.000 . 1 . . . . . . . . 6321 1 178 . 1 1 20 20 ALA HB3 H 1 1.285 0.000 . 1 . . . . . . . . 6321 1 179 . 1 1 21 21 GLU CA C 13 58.430 0.000 . 1 . . . . . . . . 6321 1 180 . 1 1 21 21 GLU CB C 13 26.685 0.000 . 1 . . . . . . . . 6321 1 181 . 1 1 21 21 GLU HA H 1 4.354 0.000 . 1 . . . . . . . . 6321 1 182 . 1 1 21 21 GLU N N 15 120.007 0.000 . 1 . . . . . . . . 6321 1 183 . 1 1 21 21 GLU H H 1 7.893 0.000 . 1 . . . . . . . . 6321 1 184 . 1 1 21 21 GLU HB2 H 1 1.510 0.000 . 1 . . . . . . . . 6321 1 185 . 1 1 21 21 GLU HG2 H 1 1.881 0.000 . 1 . . . . . . . . 6321 1 186 . 1 1 22 22 GLY HA2 H 1 4.090 0.000 . 1 . . . . . . . . 6321 1 187 . 1 1 22 22 GLY HA3 H 1 4.348 0.000 . 1 . . . . . . . . 6321 1 188 . 1 1 22 22 GLY CA C 13 48.331 0.000 . 1 . . . . . . . . 6321 1 189 . 1 1 22 22 GLY N N 15 107.153 0.000 . 1 . . . . . . . . 6321 1 190 . 1 1 22 22 GLY H H 1 7.756 0.000 . 1 . . . . . . . . 6321 1 191 . 1 1 23 23 ASP HB2 H 1 2.759 0.000 . 1 . . . . . . . . 6321 1 192 . 1 1 23 23 ASP HB3 H 1 2.861 0.000 . 1 . . . . . . . . 6321 1 193 . 1 1 23 23 ASP CA C 13 57.220 0.000 . 1 . . . . . . . . 6321 1 194 . 1 1 23 23 ASP CB C 13 41.247 0.000 . 1 . . . . . . . . 6321 1 195 . 1 1 23 23 ASP HA H 1 4.551 0.000 . 1 . . . . . . . . 6321 1 196 . 1 1 23 23 ASP N N 15 121.648 0.000 . 1 . . . . . . . . 6321 1 197 . 1 1 23 23 ASP H H 1 8.286 0.000 . 1 . . . . . . . . 6321 1 198 . 1 1 24 24 ILE HG12 H 1 0.814 0.000 . 1 . . . . . . . . 6321 1 199 . 1 1 24 24 ILE CA C 13 65.661 0.000 . 1 . . . . . . . . 6321 1 200 . 1 1 24 24 ILE CB C 13 38.581 0.000 . 1 . . . . . . . . 6321 1 201 . 1 1 24 24 ILE HA H 1 3.836 0.000 . 1 . . . . . . . . 6321 1 202 . 1 1 24 24 ILE HB H 1 2.128 0.000 . 1 . . . . . . . . 6321 1 203 . 1 1 24 24 ILE N N 15 119.459 0.000 . 1 . . . . . . . . 6321 1 204 . 1 1 24 24 ILE H H 1 7.689 0.000 . 1 . . . . . . . . 6321 1 205 . 1 1 24 24 ILE HD11 H 1 0.951 0.000 . 1 . . . . . . . . 6321 1 206 . 1 1 24 24 ILE HD12 H 1 0.951 0.000 . 1 . . . . . . . . 6321 1 207 . 1 1 24 24 ILE HD13 H 1 0.951 0.000 . 1 . . . . . . . . 6321 1 208 . 1 1 25 25 THR CA C 13 62.785 0.000 . 1 . . . . . . . . 6321 1 209 . 1 1 25 25 THR CB C 13 70.848 0.000 . 1 . . . . . . . . 6321 1 210 . 1 1 25 25 THR HA H 1 4.332 0.000 . 1 . . . . . . . . 6321 1 211 . 1 1 25 25 THR HB H 1 4.546 0.000 . 1 . . . . . . . . 6321 1 212 . 1 1 25 25 THR N N 15 107.156 0.000 . 1 . . . . . . . . 6321 1 213 . 1 1 25 25 THR H H 1 8.102 0.000 . 1 . . . . . . . . 6321 1 214 . 1 1 25 25 THR HG21 H 1 0.994 0.000 . 1 . . . . . . . . 6321 1 215 . 1 1 25 25 THR HG22 H 1 0.994 0.000 . 1 . . . . . . . . 6321 1 216 . 1 1 25 25 THR HG23 H 1 0.994 0.000 . 1 . . . . . . . . 6321 1 217 . 1 1 26 26 GLY HA2 H 1 3.929 0.000 . 1 . . . . . . . . 6321 1 218 . 1 1 26 26 GLY HA3 H 1 4.215 0.000 . 1 . . . . . . . . 6321 1 219 . 1 1 26 26 GLY CA C 13 46.238 0.000 . 1 . . . . . . . . 6321 1 220 . 1 1 26 26 GLY N N 15 113.997 0.000 . 1 . . . . . . . . 6321 1 221 . 1 1 26 26 GLY H H 1 8.827 0.000 . 1 . . . . . . . . 6321 1 222 . 1 1 27 27 ARG HB2 H 1 1.545 0.000 . 1 . . . . . . . . 6321 1 223 . 1 1 27 27 ARG HG2 H 1 1.720 0.000 . 1 . . . . . . . . 6321 1 224 . 1 1 27 27 ARG HB3 H 1 2.347 0.000 . 1 . . . . . . . . 6321 1 225 . 1 1 27 27 ARG HG3 H 1 1.863 0.000 . 1 . . . . . . . . 6321 1 226 . 1 1 27 27 ARG CA C 13 56.403 0.000 . 1 . . . . . . . . 6321 1 227 . 1 1 27 27 ARG CB C 13 30.650 0.000 . 1 . . . . . . . . 6321 1 228 . 1 1 27 27 ARG HA H 1 4.311 0.000 . 1 . . . . . . . . 6321 1 229 . 1 1 27 27 ARG N N 15 122.192 0.000 . 1 . . . . . . . . 6321 1 230 . 1 1 27 27 ARG H H 1 7.579 0.000 . 1 . . . . . . . . 6321 1 231 . 1 1 27 27 ARG HD2 H 1 3.084 0.000 . 1 . . . . . . . . 6321 1 232 . 1 1 28 28 ASP HB2 H 1 2.658 0.000 . 1 . . . . . . . . 6321 1 233 . 1 1 28 28 ASP HB3 H 1 2.770 0.000 . 1 . . . . . . . . 6321 1 234 . 1 1 28 28 ASP CA C 13 50.609 0.000 . 1 . . . . . . . . 6321 1 235 . 1 1 28 28 ASP HA H 1 4.918 0.000 . 1 . . . . . . . . 6321 1 236 . 1 1 28 28 ASP N N 15 121.648 0.000 . 1 . . . . . . . . 6321 1 237 . 1 1 28 28 ASP H H 1 8.519 0.000 . 1 . . . . . . . . 6321 1 238 . 1 1 29 29 PRO CA C 13 65.599 0.000 . 1 . . . . . . . . 6321 1 239 . 1 1 29 29 PRO CB C 13 33.385 0.000 . 1 . . . . . . . . 6321 1 240 . 1 1 29 29 PRO HA H 1 4.543 0.000 . 1 . . . . . . . . 6321 1 241 . 1 1 29 29 PRO HB2 H 1 2.464 0.000 . 1 . . . . . . . . 6321 1 242 . 1 1 29 29 PRO HD2 H 1 3.982 0.000 . 1 . . . . . . . . 6321 1 243 . 1 1 29 29 PRO HG2 H 1 2.256 0.000 . 1 . . . . . . . . 6321 1 244 . 1 1 30 30 LYS CA C 13 58.683 0.000 . 1 . . . . . . . . 6321 1 245 . 1 1 30 30 LYS CB C 13 32.496 0.000 . 1 . . . . . . . . 6321 1 246 . 1 1 30 30 LYS HA H 1 4.038 0.000 . 1 . . . . . . . . 6321 1 247 . 1 1 30 30 LYS N N 15 111.531 0.000 . 1 . . . . . . . . 6321 1 248 . 1 1 30 30 LYS H H 1 8.050 0.000 . 1 . . . . . . . . 6321 1 249 . 1 1 30 30 LYS HB2 H 1 1.873 0.000 . 1 . . . . . . . . 6321 1 250 . 1 1 30 30 LYS HG2 H 1 1.533 0.000 . 1 . . . . . . . . 6321 1 251 . 1 1 31 31 GLN HE21 H 1 7.736 0.000 . 1 . . . . . . . . 6321 1 252 . 1 1 31 31 GLN HG2 H 1 2.302 0.000 . 1 . . . . . . . . 6321 1 253 . 1 1 31 31 GLN HE22 H 1 6.887 0.000 . 1 . . . . . . . . 6321 1 254 . 1 1 31 31 GLN HG3 H 1 2.470 0.000 . 1 . . . . . . . . 6321 1 255 . 1 1 31 31 GLN CA C 13 56.870 0.000 . 1 . . . . . . . . 6321 1 256 . 1 1 31 31 GLN CB C 13 29.830 0.000 . 1 . . . . . . . . 6321 1 257 . 1 1 31 31 GLN HA H 1 4.275 0.000 . 1 . . . . . . . . 6321 1 258 . 1 1 31 31 GLN N N 15 115.902 0.000 . 1 . . . . . . . . 6321 1 259 . 1 1 31 31 GLN NE2 N 15 112.898 0.000 . 1 . . . . . . . . 6321 1 260 . 1 1 31 31 GLN H H 1 7.969 0.000 . 1 . . . . . . . . 6321 1 261 . 1 1 31 31 GLN HB2 H 1 2.079 0.000 . 1 . . . . . . . . 6321 1 262 . 1 1 32 32 VAL CA C 13 61.918 0.000 . 1 . . . . . . . . 6321 1 263 . 1 1 32 32 VAL HA H 1 4.134 0.000 . 1 . . . . . . . . 6321 1 264 . 1 1 32 32 VAL HB H 1 1.882 0.000 . 1 . . . . . . . . 6321 1 265 . 1 1 32 32 VAL N N 15 108.791 0.000 . 1 . . . . . . . . 6321 1 266 . 1 1 32 32 VAL H H 1 6.985 0.000 . 1 . . . . . . . . 6321 1 267 . 1 1 32 32 VAL HG11 H 1 0.570 0.000 . 1 . . . . . . . . 6321 1 268 . 1 1 32 32 VAL HG12 H 1 0.570 0.000 . 1 . . . . . . . . 6321 1 269 . 1 1 32 32 VAL HG13 H 1 0.570 0.000 . 1 . . . . . . . . 6321 1 270 . 1 1 32 32 VAL HG21 H 1 -0.061 0.000 . 1 . . . . . . . . 6321 1 271 . 1 1 32 32 VAL HG22 H 1 -0.061 0.000 . 1 . . . . . . . . 6321 1 272 . 1 1 32 32 VAL HG23 H 1 -0.061 0.000 . 1 . . . . . . . . 6321 1 273 . 1 1 33 33 ILE HG12 H 1 1.752 0.000 . 1 . . . . . . . . 6321 1 274 . 1 1 33 33 ILE HG13 H 1 2.071 0.000 . 1 . . . . . . . . 6321 1 275 . 1 1 33 33 ILE CA C 13 63.473 0.000 . 1 . . . . . . . . 6321 1 276 . 1 1 33 33 ILE CB C 13 36.735 0.000 . 1 . . . . . . . . 6321 1 277 . 1 1 33 33 ILE HA H 1 3.391 0.000 . 1 . . . . . . . . 6321 1 278 . 1 1 33 33 ILE HB H 1 1.754 0.000 . 1 . . . . . . . . 6321 1 279 . 1 1 33 33 ILE N N 15 120.553 0.000 . 1 . . . . . . . . 6321 1 280 . 1 1 33 33 ILE H H 1 6.943 0.000 . 1 . . . . . . . . 6321 1 281 . 1 1 33 33 ILE HD11 H 1 1.238 0.000 . 1 . . . . . . . . 6321 1 282 . 1 1 33 33 ILE HD12 H 1 1.238 0.000 . 1 . . . . . . . . 6321 1 283 . 1 1 33 33 ILE HD13 H 1 1.238 0.000 . 1 . . . . . . . . 6321 1 284 . 1 1 33 33 ILE HG21 H 1 0.875 0.000 . 1 . . . . . . . . 6321 1 285 . 1 1 33 33 ILE HG22 H 1 0.875 0.000 . 1 . . . . . . . . 6321 1 286 . 1 1 33 33 ILE HG23 H 1 0.875 0.000 . 1 . . . . . . . . 6321 1 287 . 1 1 34 34 GLY HA2 H 1 3.660 0.000 . 1 . . . . . . . . 6321 1 288 . 1 1 34 34 GLY HA3 H 1 4.327 0.000 . 1 . . . . . . . . 6321 1 289 . 1 1 34 34 GLY CA C 13 45.144 0.000 . 1 . . . . . . . . 6321 1 290 . 1 1 34 34 GLY N N 15 116.453 0.000 . 1 . . . . . . . . 6321 1 291 . 1 1 34 34 GLY H H 1 9.085 0.000 . 1 . . . . . . . . 6321 1 292 . 1 1 35 35 LYS HB2 H 1 1.666 0.000 . 1 . . . . . . . . 6321 1 293 . 1 1 35 35 LYS HG2 H 1 1.227 0.000 . 1 . . . . . . . . 6321 1 294 . 1 1 35 35 LYS HB3 H 1 1.862 0.000 . 1 . . . . . . . . 6321 1 295 . 1 1 35 35 LYS HG3 H 1 1.321 0.000 . 1 . . . . . . . . 6321 1 296 . 1 1 35 35 LYS CA C 13 55.065 0.000 . 1 . . . . . . . . 6321 1 297 . 1 1 35 35 LYS CB C 13 33.932 0.000 . 1 . . . . . . . . 6321 1 298 . 1 1 35 35 LYS HA H 1 4.445 0.000 . 1 . . . . . . . . 6321 1 299 . 1 1 35 35 LYS N N 15 119.182 0.000 . 1 . . . . . . . . 6321 1 300 . 1 1 35 35 LYS H H 1 7.781 0.000 . 1 . . . . . . . . 6321 1 301 . 1 1 35 35 LYS HD2 H 1 1.519 0.000 . 1 . . . . . . . . 6321 1 302 . 1 1 35 35 LYS HE2 H 1 2.955 0.000 . 1 . . . . . . . . 6321 1 303 . 1 1 36 36 ASN HB2 H 1 2.513 0.000 . 1 . . . . . . . . 6321 1 304 . 1 1 36 36 ASN HD22 H 1 6.928 0.000 . 1 . . . . . . . . 6321 1 305 . 1 1 36 36 ASN HB3 H 1 2.701 0.000 . 1 . . . . . . . . 6321 1 306 . 1 1 36 36 ASN HD21 H 1 7.270 0.000 . 1 . . . . . . . . 6321 1 307 . 1 1 36 36 ASN CA C 13 55.106 0.000 . 1 . . . . . . . . 6321 1 308 . 1 1 36 36 ASN CB C 13 41.652 0.000 . 1 . . . . . . . . 6321 1 309 . 1 1 36 36 ASN HA H 1 4.804 0.000 . 1 . . . . . . . . 6321 1 310 . 1 1 36 36 ASN N N 15 120.006 0.000 . 1 . . . . . . . . 6321 1 311 . 1 1 36 36 ASN ND2 N 15 112.898 0.000 . 1 . . . . . . . . 6321 1 312 . 1 1 36 36 ASN H H 1 9.609 0.000 . 1 . . . . . . . . 6321 1 313 . 1 1 37 37 PHE HB2 H 1 1.805 0.000 . 1 . . . . . . . . 6321 1 314 . 1 1 37 37 PHE HB3 H 1 2.634 0.000 . 1 . . . . . . . . 6321 1 315 . 1 1 37 37 PHE CA C 13 62.668 0.000 . 1 . . . . . . . . 6321 1 316 . 1 1 37 37 PHE CB C 13 40.905 0.000 . 1 . . . . . . . . 6321 1 317 . 1 1 37 37 PHE HA H 1 3.593 0.000 . 1 . . . . . . . . 6321 1 318 . 1 1 37 37 PHE N N 15 130.670 0.000 . 1 . . . . . . . . 6321 1 319 . 1 1 37 37 PHE H H 1 9.382 0.000 . 1 . . . . . . . . 6321 1 320 . 1 1 37 37 PHE HE1 H 1 6.354 0.000 . 1 . . . . . . . . 6321 1 321 . 1 1 38 38 PHE CA C 13 59.762 0.000 . 1 . . . . . . . . 6321 1 322 . 1 1 38 38 PHE CB C 13 39.469 0.000 . 1 . . . . . . . . 6321 1 323 . 1 1 38 38 PHE HA H 1 3.366 0.000 . 1 . . . . . . . . 6321 1 324 . 1 1 38 38 PHE N N 15 113.442 0.000 . 1 . . . . . . . . 6321 1 325 . 1 1 38 38 PHE H H 1 6.258 0.000 . 1 . . . . . . . . 6321 1 326 . 1 1 38 38 PHE HB2 H 1 2.069 0.000 . 1 . . . . . . . . 6321 1 327 . 1 1 39 39 LYS HB2 H 1 1.386 0.000 . 1 . . . . . . . . 6321 1 328 . 1 1 39 39 LYS HB3 H 1 1.717 0.000 . 1 . . . . . . . . 6321 1 329 . 1 1 39 39 LYS CA C 13 55.871 0.000 . 1 . . . . . . . . 6321 1 330 . 1 1 39 39 LYS CB C 13 33.727 0.000 . 1 . . . . . . . . 6321 1 331 . 1 1 39 39 LYS HA H 1 4.174 0.000 . 1 . . . . . . . . 6321 1 332 . 1 1 39 39 LYS N N 15 110.984 0.000 . 1 . . . . . . . . 6321 1 333 . 1 1 39 39 LYS H H 1 7.872 0.000 . 1 . . . . . . . . 6321 1 334 . 1 1 39 39 LYS HD2 H 1 1.178 0.000 . 1 . . . . . . . . 6321 1 335 . 1 1 39 39 LYS HE2 H 1 2.856 0.000 . 1 . . . . . . . . 6321 1 336 . 1 1 39 39 LYS HG2 H 1 1.273 0.000 . 1 . . . . . . . . 6321 1 337 . 1 1 40 40 ASP CA C 13 55.813 0.000 . 1 . . . . . . . . 6321 1 338 . 1 1 40 40 ASP CB C 13 43.708 0.000 . 1 . . . . . . . . 6321 1 339 . 1 1 40 40 ASP HA H 1 4.742 0.000 . 1 . . . . . . . . 6321 1 340 . 1 1 40 40 ASP N N 15 114.810 0.000 . 1 . . . . . . . . 6321 1 341 . 1 1 40 40 ASP H H 1 7.345 0.000 . 1 . . . . . . . . 6321 1 342 . 1 1 40 40 ASP HB2 H 1 2.845 0.000 . 1 . . . . . . . . 6321 1 343 . 1 1 41 41 VAL CA C 13 65.091 0.000 . 1 . . . . . . . . 6321 1 344 . 1 1 41 41 VAL CB C 13 33.658 0.000 . 1 . . . . . . . . 6321 1 345 . 1 1 41 41 VAL HA H 1 3.680 0.000 . 1 . . . . . . . . 6321 1 346 . 1 1 41 41 VAL HB H 1 1.585 0.000 . 1 . . . . . . . . 6321 1 347 . 1 1 41 41 VAL N N 15 118.640 0.000 . 1 . . . . . . . . 6321 1 348 . 1 1 41 41 VAL H H 1 6.986 0.000 . 1 . . . . . . . . 6321 1 349 . 1 1 42 42 ALA CA C 13 48.686 0.000 . 1 . . . . . . . . 6321 1 350 . 1 1 42 42 ALA HA H 1 4.475 0.000 . 1 . . . . . . . . 6321 1 351 . 1 1 42 42 ALA N N 15 119.187 0.000 . 1 . . . . . . . . 6321 1 352 . 1 1 42 42 ALA H H 1 7.899 0.000 . 1 . . . . . . . . 6321 1 353 . 1 1 42 42 ALA HB1 H 1 -0.830 0.000 . 1 . . . . . . . . 6321 1 354 . 1 1 42 42 ALA HB2 H 1 -0.830 0.000 . 1 . . . . . . . . 6321 1 355 . 1 1 42 42 ALA HB3 H 1 -0.830 0.000 . 1 . . . . . . . . 6321 1 356 . 1 1 43 43 PRO HD2 H 1 2.716 0.000 . 1 . . . . . . . . 6321 1 357 . 1 1 43 43 PRO HD3 H 1 3.289 0.000 . 1 . . . . . . . . 6321 1 358 . 1 1 43 43 PRO CA C 13 64.950 0.000 . 1 . . . . . . . . 6321 1 359 . 1 1 43 43 PRO CB C 13 30.992 0.000 . 1 . . . . . . . . 6321 1 360 . 1 1 43 43 PRO HA H 1 4.333 0.000 . 1 . . . . . . . . 6321 1 361 . 1 1 43 43 PRO HB2 H 1 1.102 0.000 . 1 . . . . . . . . 6321 1 362 . 1 1 43 43 PRO HG2 H 1 1.042 0.000 . 1 . . . . . . . . 6321 1 363 . 1 1 44 44 CYS HA H 1 4.890 0.000 . 1 . . . . . . . . 6321 1 364 . 1 1 44 44 CYS CA C 13 60.507 0.000 . 1 . . . . . . . . 6321 1 365 . 1 1 44 44 CYS CB C 13 32.564 0.000 . 1 . . . . . . . . 6321 1 366 . 1 1 44 44 CYS N N 15 118.367 0.000 . 1 . . . . . . . . 6321 1 367 . 1 1 44 44 CYS H H 1 8.488 0.000 . 1 . . . . . . . . 6321 1 368 . 1 1 44 44 CYS HB2 H 1 3.865 0.000 . 1 . . . . . . . . 6321 1 369 . 1 1 45 45 THR CA C 13 63.742 0.000 . 1 . . . . . . . . 6321 1 370 . 1 1 45 45 THR CB C 13 68.524 0.000 . 1 . . . . . . . . 6321 1 371 . 1 1 45 45 THR HA H 1 4.200 0.000 . 1 . . . . . . . . 6321 1 372 . 1 1 45 45 THR HB H 1 8.346 0.000 . 1 . . . . . . . . 6321 1 373 . 1 1 45 45 THR N N 15 116.173 0.000 . 1 . . . . . . . . 6321 1 374 . 1 1 45 45 THR H H 1 8.324 0.000 . 1 . . . . . . . . 6321 1 375 . 1 1 45 45 THR HG21 H 1 0.596 0.000 . 1 . . . . . . . . 6321 1 376 . 1 1 45 45 THR HG22 H 1 0.596 0.000 . 1 . . . . . . . . 6321 1 377 . 1 1 45 45 THR HG23 H 1 0.596 0.000 . 1 . . . . . . . . 6321 1 378 . 1 1 46 46 ASP HB2 H 1 2.527 0.000 . 1 . . . . . . . . 6321 1 379 . 1 1 46 46 ASP HB3 H 1 3.128 0.000 . 1 . . . . . . . . 6321 1 380 . 1 1 46 46 ASP CA C 13 53.859 0.000 . 1 . . . . . . . . 6321 1 381 . 1 1 46 46 ASP CB C 13 38.307 0.000 . 1 . . . . . . . . 6321 1 382 . 1 1 46 46 ASP HA H 1 4.700 0.000 . 1 . . . . . . . . 6321 1 383 . 1 1 46 46 ASP N N 15 124.656 0.000 . 1 . . . . . . . . 6321 1 384 . 1 1 46 46 ASP H H 1 7.566 0.000 . 1 . . . . . . . . 6321 1 385 . 1 1 47 47 SER HB2 H 1 3.906 0.000 . 1 . . . . . . . . 6321 1 386 . 1 1 47 47 SER HB3 H 1 4.037 0.000 . 1 . . . . . . . . 6321 1 387 . 1 1 47 47 SER CA C 13 55.720 0.000 . 1 . . . . . . . . 6321 1 388 . 1 1 47 47 SER HA H 1 5.168 0.000 . 1 . . . . . . . . 6321 1 389 . 1 1 47 47 SER N N 15 120.554 0.000 . 1 . . . . . . . . 6321 1 390 . 1 1 47 47 SER H H 1 8.364 0.000 . 1 . . . . . . . . 6321 1 391 . 1 1 48 48 PRO CA C 13 65.610 0.000 . 1 . . . . . . . . 6321 1 392 . 1 1 48 48 PRO CB C 13 32.633 0.000 . 1 . . . . . . . . 6321 1 393 . 1 1 48 48 PRO HB2 H 1 2.350 0.000 . 1 . . . . . . . . 6321 1 394 . 1 1 48 48 PRO HD2 H 1 3.987 0.000 . 1 . . . . . . . . 6321 1 395 . 1 1 48 48 PRO HG2 H 1 2.206 0.000 . 1 . . . . . . . . 6321 1 396 . 1 1 49 49 GLU HB2 H 1 2.358 0.000 . 1 . . . . . . . . 6321 1 397 . 1 1 49 49 GLU HG2 H 1 2.108 0.000 . 1 . . . . . . . . 6321 1 398 . 1 1 49 49 GLU HB3 H 1 2.487 0.000 . 1 . . . . . . . . 6321 1 399 . 1 1 49 49 GLU HG3 H 1 2.201 0.000 . 1 . . . . . . . . 6321 1 400 . 1 1 49 49 GLU CA C 13 58.749 0.000 . 1 . . . . . . . . 6321 1 401 . 1 1 49 49 GLU CB C 13 29.967 0.000 . 1 . . . . . . . . 6321 1 402 . 1 1 49 49 GLU HA H 1 3.960 0.000 . 1 . . . . . . . . 6321 1 403 . 1 1 49 49 GLU N N 15 113.439 0.000 . 1 . . . . . . . . 6321 1 404 . 1 1 49 49 GLU H H 1 8.576 0.000 . 1 . . . . . . . . 6321 1 405 . 1 1 50 50 PHE CA C 13 57.147 0.000 . 1 . . . . . . . . 6321 1 406 . 1 1 50 50 PHE CB C 13 39.538 0.000 . 1 . . . . . . . . 6321 1 407 . 1 1 50 50 PHE HA H 1 4.296 0.000 . 1 . . . . . . . . 6321 1 408 . 1 1 50 50 PHE N N 15 118.088 0.000 . 1 . . . . . . . . 6321 1 409 . 1 1 50 50 PHE H H 1 7.585 0.000 . 1 . . . . . . . . 6321 1 410 . 1 1 50 50 PHE HB2 H 1 2.385 0.000 . 1 . . . . . . . . 6321 1 411 . 1 1 51 51 TYR HB2 H 1 3.071 0.000 . 1 . . . . . . . . 6321 1 412 . 1 1 51 51 TYR HB3 H 1 3.400 0.000 . 1 . . . . . . . . 6321 1 413 . 1 1 51 51 TYR CA C 13 59.675 0.000 . 1 . . . . . . . . 6321 1 414 . 1 1 51 51 TYR CB C 13 38.786 0.000 . 1 . . . . . . . . 6321 1 415 . 1 1 51 51 TYR HA H 1 4.304 0.000 . 1 . . . . . . . . 6321 1 416 . 1 1 51 51 TYR N N 15 123.293 0.000 . 1 . . . . . . . . 6321 1 417 . 1 1 51 51 TYR H H 1 8.692 0.000 . 1 . . . . . . . . 6321 1 418 . 1 1 52 52 GLY HA2 H 1 3.441 0.000 . 1 . . . . . . . . 6321 1 419 . 1 1 52 52 GLY HA3 H 1 4.048 0.000 . 1 . . . . . . . . 6321 1 420 . 1 1 52 52 GLY CA C 13 48.328 0.000 . 1 . . . . . . . . 6321 1 421 . 1 1 52 52 GLY N N 15 104.417 0.000 . 1 . . . . . . . . 6321 1 422 . 1 1 52 52 GLY H H 1 8.909 0.000 . 1 . . . . . . . . 6321 1 423 . 1 1 53 53 LYS HB2 H 1 1.641 0.000 . 1 . . . . . . . . 6321 1 424 . 1 1 53 53 LYS HB3 H 1 1.769 0.000 . 1 . . . . . . . . 6321 1 425 . 1 1 53 53 LYS CA C 13 58.591 0.000 . 1 . . . . . . . . 6321 1 426 . 1 1 53 53 LYS CB C 13 32.633 0.000 . 1 . . . . . . . . 6321 1 427 . 1 1 53 53 LYS HA H 1 4.067 0.000 . 1 . . . . . . . . 6321 1 428 . 1 1 53 53 LYS N N 15 120.827 0.000 . 1 . . . . . . . . 6321 1 429 . 1 1 53 53 LYS H H 1 6.544 0.000 . 1 . . . . . . . . 6321 1 430 . 1 1 53 53 LYS HD2 H 1 1.485 0.000 . 1 . . . . . . . . 6321 1 431 . 1 1 53 53 LYS HE2 H 1 2.860 0.000 . 1 . . . . . . . . 6321 1 432 . 1 1 53 53 LYS HG2 H 1 1.380 0.000 . 1 . . . . . . . . 6321 1 433 . 1 1 54 54 PHE CA C 13 61.982 0.000 . 1 . . . . . . . . 6321 1 434 . 1 1 54 54 PHE CB C 13 39.127 0.000 . 1 . . . . . . . . 6321 1 435 . 1 1 54 54 PHE HA H 1 4.077 0.000 . 1 . . . . . . . . 6321 1 436 . 1 1 54 54 PHE N N 15 122.742 0.000 . 1 . . . . . . . . 6321 1 437 . 1 1 54 54 PHE H H 1 8.215 0.000 . 1 . . . . . . . . 6321 1 438 . 1 1 54 54 PHE HB2 H 1 3.300 0.000 . 1 . . . . . . . . 6321 1 439 . 1 1 55 55 LYS CA C 13 59.748 0.000 . 1 . . . . . . . . 6321 1 440 . 1 1 55 55 LYS CB C 13 32.018 0.000 . 1 . . . . . . . . 6321 1 441 . 1 1 55 55 LYS HA H 1 3.474 0.000 . 1 . . . . . . . . 6321 1 442 . 1 1 55 55 LYS N N 15 118.360 0.000 . 1 . . . . . . . . 6321 1 443 . 1 1 55 55 LYS H H 1 8.511 0.000 . 1 . . . . . . . . 6321 1 444 . 1 1 55 55 LYS HB2 H 1 1.488 0.000 . 1 . . . . . . . . 6321 1 445 . 1 1 55 55 LYS HD2 H 1 1.063 0.000 . 1 . . . . . . . . 6321 1 446 . 1 1 55 55 LYS HG2 H 1 1.612 0.000 . 1 . . . . . . . . 6321 1 447 . 1 1 56 56 GLU HG2 H 1 2.201 0.000 . 1 . . . . . . . . 6321 1 448 . 1 1 56 56 GLU HG3 H 1 2.353 0.000 . 1 . . . . . . . . 6321 1 449 . 1 1 56 56 GLU CA C 13 59.363 0.000 . 1 . . . . . . . . 6321 1 450 . 1 1 56 56 GLU CB C 13 30.035 0.000 . 1 . . . . . . . . 6321 1 451 . 1 1 56 56 GLU HA H 1 4.005 0.000 . 1 . . . . . . . . 6321 1 452 . 1 1 56 56 GLU N N 15 119.182 0.000 . 1 . . . . . . . . 6321 1 453 . 1 1 56 56 GLU H H 1 7.723 0.000 . 1 . . . . . . . . 6321 1 454 . 1 1 56 56 GLU HB2 H 1 2.028 0.000 . 1 . . . . . . . . 6321 1 455 . 1 1 57 57 GLY HA2 H 1 3.569 0.000 . 1 . . . . . . . . 6321 1 456 . 1 1 57 57 GLY HA3 H 1 4.143 0.000 . 1 . . . . . . . . 6321 1 457 . 1 1 57 57 GLY CA C 13 47.244 0.000 . 1 . . . . . . . . 6321 1 458 . 1 1 57 57 GLY N N 15 109.340 0.000 . 1 . . . . . . . . 6321 1 459 . 1 1 57 57 GLY H H 1 7.970 0.000 . 1 . . . . . . . . 6321 1 460 . 1 1 58 58 VAL CA C 13 66.258 0.000 . 1 . . . . . . . . 6321 1 461 . 1 1 58 58 VAL CB C 13 31.949 0.000 . 1 . . . . . . . . 6321 1 462 . 1 1 58 58 VAL HA H 1 3.364 0.000 . 1 . . . . . . . . 6321 1 463 . 1 1 58 58 VAL HB H 1 1.509 0.000 . 1 . . . . . . . . 6321 1 464 . 1 1 58 58 VAL N N 15 124.377 0.000 . 1 . . . . . . . . 6321 1 465 . 1 1 58 58 VAL H H 1 8.310 0.000 . 1 . . . . . . . . 6321 1 466 . 1 1 58 58 VAL HG11 H 1 0.669 0.000 . 1 . . . . . . . . 6321 1 467 . 1 1 58 58 VAL HG12 H 1 0.669 0.000 . 1 . . . . . . . . 6321 1 468 . 1 1 58 58 VAL HG13 H 1 0.669 0.000 . 1 . . . . . . . . 6321 1 469 . 1 1 58 58 VAL HG21 H 1 -0.525 0.000 . 1 . . . . . . . . 6321 1 470 . 1 1 58 58 VAL HG22 H 1 -0.525 0.000 . 1 . . . . . . . . 6321 1 471 . 1 1 58 58 VAL HG23 H 1 -0.525 0.000 . 1 . . . . . . . . 6321 1 472 . 1 1 59 59 ALA CA C 13 55.086 0.000 . 1 . . . . . . . . 6321 1 473 . 1 1 59 59 ALA CB C 13 18.481 0.000 . 1 . . . . . . . . 6321 1 474 . 1 1 59 59 ALA HA H 1 4.076 0.000 . 1 . . . . . . . . 6321 1 475 . 1 1 59 59 ALA N N 15 120.823 0.000 . 1 . . . . . . . . 6321 1 476 . 1 1 59 59 ALA H H 1 7.588 0.000 . 1 . . . . . . . . 6321 1 477 . 1 1 59 59 ALA HB1 H 1 1.428 0.000 . 1 . . . . . . . . 6321 1 478 . 1 1 59 59 ALA HB2 H 1 1.428 0.000 . 1 . . . . . . . . 6321 1 479 . 1 1 59 59 ALA HB3 H 1 1.428 0.000 . 1 . . . . . . . . 6321 1 480 . 1 1 60 60 SER HB2 H 1 4.009 0.000 . 1 . . . . . . . . 6321 1 481 . 1 1 60 60 SER HB3 H 1 4.107 0.000 . 1 . . . . . . . . 6321 1 482 . 1 1 60 60 SER CA C 13 59.556 0.000 . 1 . . . . . . . . 6321 1 483 . 1 1 60 60 SER CB C 13 64.696 0.000 . 1 . . . . . . . . 6321 1 484 . 1 1 60 60 SER HA H 1 4.394 0.000 . 1 . . . . . . . . 6321 1 485 . 1 1 60 60 SER N N 15 110.980 0.000 . 1 . . . . . . . . 6321 1 486 . 1 1 60 60 SER H H 1 8.121 0.000 . 1 . . . . . . . . 6321 1 487 . 1 1 61 61 GLY HA2 H 1 3.980 0.000 . 1 . . . . . . . . 6321 1 488 . 1 1 61 61 GLY HA3 H 1 4.252 0.000 . 1 . . . . . . . . 6321 1 489 . 1 1 61 61 GLY CA C 13 46.154 0.000 . 1 . . . . . . . . 6321 1 490 . 1 1 61 61 GLY N N 15 110.979 0.000 . 1 . . . . . . . . 6321 1 491 . 1 1 61 61 GLY H H 1 7.862 0.000 . 1 . . . . . . . . 6321 1 492 . 1 1 62 62 ASN HD22 H 1 6.942 0.000 . 1 . . . . . . . . 6321 1 493 . 1 1 62 62 ASN HD21 H 1 7.550 0.000 . 1 . . . . . . . . 6321 1 494 . 1 1 62 62 ASN CA C 13 52.444 0.000 . 1 . . . . . . . . 6321 1 495 . 1 1 62 62 ASN CB C 13 40.153 0.000 . 1 . . . . . . . . 6321 1 496 . 1 1 62 62 ASN HA H 1 4.937 0.000 . 1 . . . . . . . . 6321 1 497 . 1 1 62 62 ASN N N 15 118.368 0.000 . 1 . . . . . . . . 6321 1 498 . 1 1 62 62 ASN ND2 N 15 113.171 0.000 . 1 . . . . . . . . 6321 1 499 . 1 1 62 62 ASN H H 1 8.136 0.000 . 1 . . . . . . . . 6321 1 500 . 1 1 62 62 ASN HB2 H 1 2.734 0.000 . 1 . . . . . . . . 6321 1 501 . 1 1 63 63 LEU CA C 13 55.645 0.000 . 1 . . . . . . . . 6321 1 502 . 1 1 63 63 LEU CB C 13 43.913 0.000 . 1 . . . . . . . . 6321 1 503 . 1 1 63 63 LEU HA H 1 4.424 0.000 . 1 . . . . . . . . 6321 1 504 . 1 1 63 63 LEU N N 15 122.464 0.000 . 1 . . . . . . . . 6321 1 505 . 1 1 63 63 LEU H H 1 8.039 0.000 . 1 . . . . . . . . 6321 1 506 . 1 1 63 63 LEU HB2 H 1 1.931 0.000 . 1 . . . . . . . . 6321 1 507 . 1 1 64 64 ASN HB2 H 1 3.057 0.000 . 1 . . . . . . . . 6321 1 508 . 1 1 64 64 ASN HD22 H 1 7.196 0.000 . 1 . . . . . . . . 6321 1 509 . 1 1 64 64 ASN HB3 H 1 3.265 0.000 . 1 . . . . . . . . 6321 1 510 . 1 1 64 64 ASN HD21 H 1 7.829 0.000 . 1 . . . . . . . . 6321 1 511 . 1 1 64 64 ASN CA C 13 54.498 0.000 . 1 . . . . . . . . 6321 1 512 . 1 1 64 64 ASN CB C 13 36.940 0.000 . 1 . . . . . . . . 6321 1 513 . 1 1 64 64 ASN HA H 1 5.447 0.000 . 1 . . . . . . . . 6321 1 514 . 1 1 64 64 ASN N N 15 126.570 0.000 . 1 . . . . . . . . 6321 1 515 . 1 1 64 64 ASN ND2 N 15 112.351 0.000 . 1 . . . . . . . . 6321 1 516 . 1 1 64 64 ASN H H 1 9.086 0.000 . 1 . . . . . . . . 6321 1 517 . 1 1 65 65 THR CA C 13 61.252 0.000 . 1 . . . . . . . . 6321 1 518 . 1 1 65 65 THR CB C 13 70.096 0.000 . 1 . . . . . . . . 6321 1 519 . 1 1 65 65 THR HA H 1 5.036 0.000 . 1 . . . . . . . . 6321 1 520 . 1 1 65 65 THR HB H 1 4.247 0.000 . 1 . . . . . . . . 6321 1 521 . 1 1 65 65 THR N N 15 119.743 0.000 . 1 . . . . . . . . 6321 1 522 . 1 1 65 65 THR H H 1 9.205 0.000 . 1 . . . . . . . . 6321 1 523 . 1 1 65 65 THR HG21 H 1 1.337 0.000 . 1 . . . . . . . . 6321 1 524 . 1 1 65 65 THR HG22 H 1 1.337 0.000 . 1 . . . . . . . . 6321 1 525 . 1 1 65 65 THR HG23 H 1 1.337 0.000 . 1 . . . . . . . . 6321 1 526 . 1 1 66 66 MET HB2 H 1 1.811 0.000 . 1 . . . . . . . . 6321 1 527 . 1 1 66 66 MET HB3 H 1 1.903 0.000 . 1 . . . . . . . . 6321 1 528 . 1 1 66 66 MET CA C 13 54.718 0.000 . 1 . . . . . . . . 6321 1 529 . 1 1 66 66 MET CB C 13 36.530 0.000 . 1 . . . . . . . . 6321 1 530 . 1 1 66 66 MET HA H 1 5.874 0.000 . 1 . . . . . . . . 6321 1 531 . 1 1 66 66 MET N N 15 127.390 0.000 . 1 . . . . . . . . 6321 1 532 . 1 1 66 66 MET H H 1 8.398 0.000 . 1 . . . . . . . . 6321 1 533 . 1 1 66 66 MET HG2 H 1 2.256 0.000 . 1 . . . . . . . . 6321 1 534 . 1 1 67 67 PHE HB2 H 1 3.269 0.000 . 1 . . . . . . . . 6321 1 535 . 1 1 67 67 PHE HB3 H 1 3.516 0.000 . 1 . . . . . . . . 6321 1 536 . 1 1 67 67 PHE CA C 13 56.812 0.000 . 1 . . . . . . . . 6321 1 537 . 1 1 67 67 PHE CB C 13 39.332 0.000 . 1 . . . . . . . . 6321 1 538 . 1 1 67 67 PHE HA H 1 4.960 0.000 . 1 . . . . . . . . 6321 1 539 . 1 1 67 67 PHE N N 15 119.992 0.000 . 1 . . . . . . . . 6321 1 540 . 1 1 67 67 PHE H H 1 8.667 0.000 . 1 . . . . . . . . 6321 1 541 . 1 1 68 68 GLU HB2 H 1 2.002 0.000 . 1 . . . . . . . . 6321 1 542 . 1 1 68 68 GLU HG2 H 1 2.178 0.000 . 1 . . . . . . . . 6321 1 543 . 1 1 68 68 GLU HB3 H 1 2.088 0.000 . 1 . . . . . . . . 6321 1 544 . 1 1 68 68 GLU HG3 H 1 2.352 0.000 . 1 . . . . . . . . 6321 1 545 . 1 1 68 68 GLU CA C 13 55.648 0.000 . 1 . . . . . . . . 6321 1 546 . 1 1 68 68 GLU CB C 13 32.496 0.000 . 1 . . . . . . . . 6321 1 547 . 1 1 68 68 GLU HA H 1 5.288 0.000 . 1 . . . . . . . . 6321 1 548 . 1 1 68 68 GLU N N 15 119.730 0.000 . 1 . . . . . . . . 6321 1 549 . 1 1 68 68 GLU H H 1 8.848 0.000 . 1 . . . . . . . . 6321 1 550 . 1 1 69 69 TYR HB2 H 1 2.566 0.000 . 1 . . . . . . . . 6321 1 551 . 1 1 69 69 TYR HB3 H 1 2.997 0.000 . 1 . . . . . . . . 6321 1 552 . 1 1 69 69 TYR CA C 13 58.848 0.000 . 1 . . . . . . . . 6321 1 553 . 1 1 69 69 TYR CB C 13 46.100 0.000 . 1 . . . . . . . . 6321 1 554 . 1 1 69 69 TYR HA H 1 4.689 0.000 . 1 . . . . . . . . 6321 1 555 . 1 1 69 69 TYR N N 15 125.732 0.000 . 1 . . . . . . . . 6321 1 556 . 1 1 69 69 TYR H H 1 9.291 0.000 . 1 . . . . . . . . 6321 1 557 . 1 1 70 70 THR CA C 13 62.398 0.000 . 1 . . . . . . . . 6321 1 558 . 1 1 70 70 THR CB C 13 70.096 0.000 . 1 . . . . . . . . 6321 1 559 . 1 1 70 70 THR HA H 1 4.877 0.000 . 1 . . . . . . . . 6321 1 560 . 1 1 70 70 THR HB H 1 3.818 0.000 . 1 . . . . . . . . 6321 1 561 . 1 1 70 70 THR N N 15 118.086 0.000 . 1 . . . . . . . . 6321 1 562 . 1 1 70 70 THR H H 1 7.503 0.000 . 1 . . . . . . . . 6321 1 563 . 1 1 70 70 THR HG21 H 1 0.947 0.000 . 1 . . . . . . . . 6321 1 564 . 1 1 70 70 THR HG22 H 1 0.947 0.000 . 1 . . . . . . . . 6321 1 565 . 1 1 70 70 THR HG23 H 1 0.947 0.000 . 1 . . . . . . . . 6321 1 566 . 1 1 71 71 PHE HB2 H 1 3.264 0.000 . 1 . . . . . . . . 6321 1 567 . 1 1 71 71 PHE HB3 H 1 3.566 0.000 . 1 . . . . . . . . 6321 1 568 . 1 1 71 71 PHE CA C 13 52.919 0.000 . 1 . . . . . . . . 6321 1 569 . 1 1 71 71 PHE CB C 13 38.307 0.000 . 1 . . . . . . . . 6321 1 570 . 1 1 71 71 PHE HA H 1 5.550 0.000 . 1 . . . . . . . . 6321 1 571 . 1 1 71 71 PHE N N 15 126.836 0.000 . 1 . . . . . . . . 6321 1 572 . 1 1 71 71 PHE H H 1 8.888 0.000 . 1 . . . . . . . . 6321 1 573 . 1 1 72 72 ASP HB2 H 1 2.191 0.000 . 1 . . . . . . . . 6321 1 574 . 1 1 72 72 ASP HB3 H 1 3.155 0.000 . 1 . . . . . . . . 6321 1 575 . 1 1 72 72 ASP CA C 13 53.196 0.000 . 1 . . . . . . . . 6321 1 576 . 1 1 72 72 ASP CB C 13 41.178 0.000 . 1 . . . . . . . . 6321 1 577 . 1 1 72 72 ASP HA H 1 4.482 0.000 . 1 . . . . . . . . 6321 1 578 . 1 1 72 72 ASP N N 15 121.370 0.000 . 1 . . . . . . . . 6321 1 579 . 1 1 72 72 ASP H H 1 7.799 0.000 . 1 . . . . . . . . 6321 1 580 . 1 1 73 73 TYR HB2 H 1 2.713 0.000 . 1 . . . . . . . . 6321 1 581 . 1 1 73 73 TYR HB3 H 1 3.147 0.000 . 1 . . . . . . . . 6321 1 582 . 1 1 73 73 TYR CA C 13 56.373 0.000 . 1 . . . . . . . . 6321 1 583 . 1 1 73 73 TYR CB C 13 40.426 0.000 . 1 . . . . . . . . 6321 1 584 . 1 1 73 73 TYR HA H 1 4.944 0.000 . 1 . . . . . . . . 6321 1 585 . 1 1 73 73 TYR N N 15 118.093 0.000 . 1 . . . . . . . . 6321 1 586 . 1 1 73 73 TYR H H 1 6.327 0.000 . 1 . . . . . . . . 6321 1 587 . 1 1 74 74 GLN HB2 H 1 1.625 0.000 . 1 . . . . . . . . 6321 1 588 . 1 1 74 74 GLN HE21 H 1 6.880 0.000 . 1 . . . . . . . . 6321 1 589 . 1 1 74 74 GLN HB3 H 1 1.868 0.000 . 1 . . . . . . . . 6321 1 590 . 1 1 74 74 GLN HE22 H 1 6.673 0.000 . 1 . . . . . . . . 6321 1 591 . 1 1 74 74 GLN CA C 13 56.626 0.000 . 1 . . . . . . . . 6321 1 592 . 1 1 74 74 GLN CB C 13 25.523 0.000 . 1 . . . . . . . . 6321 1 593 . 1 1 74 74 GLN HA H 1 3.661 0.000 . 1 . . . . . . . . 6321 1 594 . 1 1 74 74 GLN N N 15 127.663 0.000 . 1 . . . . . . . . 6321 1 595 . 1 1 74 74 GLN NE2 N 15 110.710 0.000 . 1 . . . . . . . . 6321 1 596 . 1 1 74 74 GLN H H 1 9.423 0.000 . 1 . . . . . . . . 6321 1 597 . 1 1 74 74 GLN HG2 H 1 1.056 0.000 . 1 . . . . . . . . 6321 1 598 . 1 1 75 75 MET CA C 13 54.572 0.000 . 1 . . . . . . . . 6321 1 599 . 1 1 75 75 MET CB C 13 35.709 0.000 . 1 . . . . . . . . 6321 1 600 . 1 1 75 75 MET HA H 1 4.550 0.000 . 1 . . . . . . . . 6321 1 601 . 1 1 75 75 MET N N 15 110.164 0.000 . 1 . . . . . . . . 6321 1 602 . 1 1 75 75 MET H H 1 7.083 0.000 . 1 . . . . . . . . 6321 1 603 . 1 1 75 75 MET HB2 H 1 1.992 0.000 . 1 . . . . . . . . 6321 1 604 . 1 1 75 75 MET HG2 H 1 2.163 0.000 . 1 . . . . . . . . 6321 1 605 . 1 1 76 76 THR CA C 13 61.568 0.000 . 1 . . . . . . . . 6321 1 606 . 1 1 76 76 THR HA H 1 4.328 0.000 . 1 . . . . . . . . 6321 1 607 . 1 1 76 76 THR HB H 1 3.989 0.000 . 1 . . . . . . . . 6321 1 608 . 1 1 76 76 THR N N 15 119.997 0.000 . 1 . . . . . . . . 6321 1 609 . 1 1 76 76 THR H H 1 8.573 0.000 . 1 . . . . . . . . 6321 1 610 . 1 1 76 76 THR HG21 H 1 1.246 0.000 . 1 . . . . . . . . 6321 1 611 . 1 1 76 76 THR HG22 H 1 1.246 0.000 . 1 . . . . . . . . 6321 1 612 . 1 1 76 76 THR HG23 H 1 1.246 0.000 . 1 . . . . . . . . 6321 1 613 . 1 1 77 77 PRO HD2 H 1 4.018 0.000 . 1 . . . . . . . . 6321 1 614 . 1 1 77 77 PRO HD3 H 1 4.044 0.000 . 1 . . . . . . . . 6321 1 615 . 1 1 77 77 PRO CA C 13 64.416 0.000 . 1 . . . . . . . . 6321 1 616 . 1 1 77 77 PRO CB C 13 31.744 0.000 . 1 . . . . . . . . 6321 1 617 . 1 1 77 77 PRO HB2 H 1 2.263 0.000 . 1 . . . . . . . . 6321 1 618 . 1 1 77 77 PRO HG2 H 1 2.032 0.000 . 1 . . . . . . . . 6321 1 619 . 1 1 78 78 THR CA C 13 62.419 0.000 . 1 . . . . . . . . 6321 1 620 . 1 1 78 78 THR CB C 13 72.822 0.000 . 1 . . . . . . . . 6321 1 621 . 1 1 78 78 THR HA H 1 4.501 0.000 . 1 . . . . . . . . 6321 1 622 . 1 1 78 78 THR HB H 1 4.038 0.000 . 1 . . . . . . . . 6321 1 623 . 1 1 78 78 THR N N 15 123.831 0.000 . 1 . . . . . . . . 6321 1 624 . 1 1 78 78 THR H H 1 8.813 0.000 . 1 . . . . . . . . 6321 1 625 . 1 1 78 78 THR HG21 H 1 1.126 0.000 . 1 . . . . . . . . 6321 1 626 . 1 1 78 78 THR HG22 H 1 1.126 0.000 . 1 . . . . . . . . 6321 1 627 . 1 1 78 78 THR HG23 H 1 1.126 0.000 . 1 . . . . . . . . 6321 1 628 . 1 1 79 79 LYS HB2 H 1 1.709 0.000 . 1 . . . . . . . . 6321 1 629 . 1 1 79 79 LYS HB3 H 1 1.827 0.000 . 1 . . . . . . . . 6321 1 630 . 1 1 79 79 LYS CA C 13 56.949 0.000 . 1 . . . . . . . . 6321 1 631 . 1 1 79 79 LYS CB C 13 32.564 0.000 . 1 . . . . . . . . 6321 1 632 . 1 1 79 79 LYS HA H 1 4.709 0.000 . 1 . . . . . . . . 6321 1 633 . 1 1 79 79 LYS N N 15 130.654 0.000 . 1 . . . . . . . . 6321 1 634 . 1 1 79 79 LYS H H 1 8.953 0.000 . 1 . . . . . . . . 6321 1 635 . 1 1 79 79 LYS HG2 H 1 1.406 0.000 . 1 . . . . . . . . 6321 1 636 . 1 1 80 80 VAL CA C 13 59.245 0.000 . 1 . . . . . . . . 6321 1 637 . 1 1 80 80 VAL CB C 13 36.325 0.000 . 1 . . . . . . . . 6321 1 638 . 1 1 80 80 VAL HA H 1 5.163 0.000 . 1 . . . . . . . . 6321 1 639 . 1 1 80 80 VAL HB H 1 1.831 0.000 . 1 . . . . . . . . 6321 1 640 . 1 1 80 80 VAL N N 15 118.913 0.000 . 1 . . . . . . . . 6321 1 641 . 1 1 80 80 VAL H H 1 9.144 0.000 . 1 . . . . . . . . 6321 1 642 . 1 1 80 80 VAL HG11 H 1 0.470 0.000 . 1 . . . . . . . . 6321 1 643 . 1 1 80 80 VAL HG12 H 1 0.470 0.000 . 1 . . . . . . . . 6321 1 644 . 1 1 80 80 VAL HG13 H 1 0.470 0.000 . 1 . . . . . . . . 6321 1 645 . 1 1 80 80 VAL HG21 H 1 -0.112 0.000 . 1 . . . . . . . . 6321 1 646 . 1 1 80 80 VAL HG22 H 1 -0.112 0.000 . 1 . . . . . . . . 6321 1 647 . 1 1 80 80 VAL HG23 H 1 -0.112 0.000 . 1 . . . . . . . . 6321 1 648 . 1 1 81 81 LYS CA C 13 55.589 0.000 . 1 . . . . . . . . 6321 1 649 . 1 1 81 81 LYS CB C 13 34.410 0.000 . 1 . . . . . . . . 6321 1 650 . 1 1 81 81 LYS HA H 1 4.616 0.000 . 1 . . . . . . . . 6321 1 651 . 1 1 81 81 LYS N N 15 121.107 0.000 . 1 . . . . . . . . 6321 1 652 . 1 1 81 81 LYS H H 1 9.212 0.000 . 1 . . . . . . . . 6321 1 653 . 1 1 81 81 LYS HB2 H 1 1.714 0.000 . 1 . . . . . . . . 6321 1 654 . 1 1 81 81 LYS HD2 H 1 1.258 0.000 . 1 . . . . . . . . 6321 1 655 . 1 1 81 81 LYS HG2 H 1 1.549 0.000 . 1 . . . . . . . . 6321 1 656 . 1 1 82 82 VAL CA C 13 60.777 0.000 . 1 . . . . . . . . 6321 1 657 . 1 1 82 82 VAL CB C 13 33.453 0.000 . 1 . . . . . . . . 6321 1 658 . 1 1 82 82 VAL HA H 1 4.770 0.000 . 1 . . . . . . . . 6321 1 659 . 1 1 82 82 VAL HB H 1 2.173 0.000 . 1 . . . . . . . . 6321 1 660 . 1 1 82 82 VAL N N 15 126.826 0.000 . 1 . . . . . . . . 6321 1 661 . 1 1 82 82 VAL H H 1 8.999 0.000 . 1 . . . . . . . . 6321 1 662 . 1 1 82 82 VAL HG11 H 1 0.463 0.000 . 1 . . . . . . . . 6321 1 663 . 1 1 82 82 VAL HG12 H 1 0.463 0.000 . 1 . . . . . . . . 6321 1 664 . 1 1 82 82 VAL HG13 H 1 0.463 0.000 . 1 . . . . . . . . 6321 1 665 . 1 1 82 82 VAL HG21 H 1 0.567 0.000 . 1 . . . . . . . . 6321 1 666 . 1 1 82 82 VAL HG22 H 1 0.567 0.000 . 1 . . . . . . . . 6321 1 667 . 1 1 82 82 VAL HG23 H 1 0.567 0.000 . 1 . . . . . . . . 6321 1 668 . 1 1 83 83 HIS HB2 H 1 2.924 0.000 . 1 . . . . . . . . 6321 1 669 . 1 1 83 83 HIS HB3 H 1 3.411 0.000 . 1 . . . . . . . . 6321 1 670 . 1 1 83 83 HIS CA C 13 52.991 0.000 . 1 . . . . . . . . 6321 1 671 . 1 1 83 83 HIS CB C 13 34.957 0.000 . 1 . . . . . . . . 6321 1 672 . 1 1 83 83 HIS HA H 1 5.620 0.000 . 1 . . . . . . . . 6321 1 673 . 1 1 83 83 HIS N N 15 126.833 0.000 . 1 . . . . . . . . 6321 1 674 . 1 1 83 83 HIS H H 1 9.122 0.000 . 1 . . . . . . . . 6321 1 675 . 1 1 84 84 MET CA C 13 54.230 0.000 . 1 . . . . . . . . 6321 1 676 . 1 1 84 84 MET CB C 13 37.213 0.000 . 1 . . . . . . . . 6321 1 677 . 1 1 84 84 MET HA H 1 5.944 0.000 . 1 . . . . . . . . 6321 1 678 . 1 1 84 84 MET N N 15 124.656 0.000 . 1 . . . . . . . . 6321 1 679 . 1 1 84 84 MET H H 1 9.261 0.000 . 1 . . . . . . . . 6321 1 680 . 1 1 84 84 MET HB2 H 1 2.128 0.000 . 1 . . . . . . . . 6321 1 681 . 1 1 84 84 MET HG2 H 1 2.590 0.000 . 1 . . . . . . . . 6321 1 682 . 1 1 85 85 LYS CA C 13 54.825 0.000 . 1 . . . . . . . . 6321 1 683 . 1 1 85 85 LYS CB C 13 36.598 0.000 . 1 . . . . . . . . 6321 1 684 . 1 1 85 85 LYS HA H 1 5.156 0.000 . 1 . . . . . . . . 6321 1 685 . 1 1 85 85 LYS N N 15 121.374 0.000 . 1 . . . . . . . . 6321 1 686 . 1 1 85 85 LYS H H 1 9.316 0.000 . 1 . . . . . . . . 6321 1 687 . 1 1 85 85 LYS HB2 H 1 1.617 0.000 . 1 . . . . . . . . 6321 1 688 . 1 1 85 85 LYS HD2 H 1 1.745 0.000 . 1 . . . . . . . . 6321 1 689 . 1 1 85 85 LYS HG2 H 1 1.391 0.000 . 1 . . . . . . . . 6321 1 690 . 1 1 86 86 LYS HB2 H 1 1.789 0.000 . 1 . . . . . . . . 6321 1 691 . 1 1 86 86 LYS HG2 H 1 1.896 0.000 . 1 . . . . . . . . 6321 1 692 . 1 1 86 86 LYS HB3 H 1 2.069 0.000 . 1 . . . . . . . . 6321 1 693 . 1 1 86 86 LYS HG3 H 1 1.942 0.000 . 1 . . . . . . . . 6321 1 694 . 1 1 86 86 LYS CA C 13 57.511 0.000 . 1 . . . . . . . . 6321 1 695 . 1 1 86 86 LYS CB C 13 33.932 0.000 . 1 . . . . . . . . 6321 1 696 . 1 1 86 86 LYS HA H 1 4.432 0.000 . 1 . . . . . . . . 6321 1 697 . 1 1 86 86 LYS N N 15 124.929 0.000 . 1 . . . . . . . . 6321 1 698 . 1 1 86 86 LYS H H 1 8.369 0.000 . 1 . . . . . . . . 6321 1 699 . 1 1 86 86 LYS HE2 H 1 3.073 0.000 . 1 . . . . . . . . 6321 1 700 . 1 1 87 87 ALA CA C 13 53.021 0.000 . 1 . . . . . . . . 6321 1 701 . 1 1 87 87 ALA CB C 13 20.122 0.000 . 1 . . . . . . . . 6321 1 702 . 1 1 87 87 ALA HA H 1 4.433 0.000 . 1 . . . . . . . . 6321 1 703 . 1 1 87 87 ALA N N 15 128.202 0.000 . 1 . . . . . . . . 6321 1 704 . 1 1 87 87 ALA H H 1 8.445 0.000 . 1 . . . . . . . . 6321 1 705 . 1 1 87 87 ALA HB1 H 1 1.483 0.000 . 1 . . . . . . . . 6321 1 706 . 1 1 87 87 ALA HB2 H 1 1.483 0.000 . 1 . . . . . . . . 6321 1 707 . 1 1 87 87 ALA HB3 H 1 1.483 0.000 . 1 . . . . . . . . 6321 1 708 . 1 1 88 88 LEU HB2 H 1 1.482 0.000 . 1 . . . . . . . . 6321 1 709 . 1 1 88 88 LEU HB3 H 1 1.741 0.000 . 1 . . . . . . . . 6321 1 710 . 1 1 88 88 LEU CA C 13 58.032 0.000 . 1 . . . . . . . . 6321 1 711 . 1 1 88 88 LEU CB C 13 41.930 0.000 . 1 . . . . . . . . 6321 1 712 . 1 1 88 88 LEU HA H 1 4.125 0.000 . 1 . . . . . . . . 6321 1 713 . 1 1 88 88 LEU HG H 1 1.656 0.000 . 1 . . . . . . . . 6321 1 714 . 1 1 88 88 LEU N N 15 123.289 0.000 . 1 . . . . . . . . 6321 1 715 . 1 1 88 88 LEU H H 1 8.883 0.000 . 1 . . . . . . . . 6321 1 716 . 1 1 89 89 SER HB2 H 1 3.784 0.000 . 1 . . . . . . . . 6321 1 717 . 1 1 89 89 SER HB3 H 1 3.889 0.000 . 1 . . . . . . . . 6321 1 718 . 1 1 89 89 SER CA C 13 58.075 0.000 . 1 . . . . . . . . 6321 1 719 . 1 1 89 89 SER CB C 13 64.559 0.000 . 1 . . . . . . . . 6321 1 720 . 1 1 89 89 SER HA H 1 4.495 0.000 . 1 . . . . . . . . 6321 1 721 . 1 1 89 89 SER N N 15 110.161 0.000 . 1 . . . . . . . . 6321 1 722 . 1 1 89 89 SER H H 1 7.826 0.000 . 1 . . . . . . . . 6321 1 723 . 1 1 90 90 GLY HA2 H 1 3.747 0.000 . 1 . . . . . . . . 6321 1 724 . 1 1 90 90 GLY HA3 H 1 4.134 0.000 . 1 . . . . . . . . 6321 1 725 . 1 1 90 90 GLY CA C 13 45.672 0.000 . 1 . . . . . . . . 6321 1 726 . 1 1 90 90 GLY N N 15 110.165 0.000 . 1 . . . . . . . . 6321 1 727 . 1 1 90 90 GLY H H 1 8.318 0.000 . 1 . . . . . . . . 6321 1 728 . 1 1 91 91 ASP CA C 13 53.679 0.000 . 1 . . . . . . . . 6321 1 729 . 1 1 91 91 ASP CB C 13 40.768 0.000 . 1 . . . . . . . . 6321 1 730 . 1 1 91 91 ASP HA H 1 4.712 0.000 . 1 . . . . . . . . 6321 1 731 . 1 1 91 91 ASP N N 15 119.462 0.000 . 1 . . . . . . . . 6321 1 732 . 1 1 91 91 ASP H H 1 8.322 0.000 . 1 . . . . . . . . 6321 1 733 . 1 1 91 91 ASP HB2 H 1 2.715 0.000 . 1 . . . . . . . . 6321 1 734 . 1 1 92 92 SER HB2 H 1 3.523 0.000 . 1 . . . . . . . . 6321 1 735 . 1 1 92 92 SER HB3 H 1 3.698 0.000 . 1 . . . . . . . . 6321 1 736 . 1 1 92 92 SER CA C 13 58.262 0.000 . 1 . . . . . . . . 6321 1 737 . 1 1 92 92 SER CB C 13 65.037 0.000 . 1 . . . . . . . . 6321 1 738 . 1 1 92 92 SER HA H 1 4.556 0.000 . 1 . . . . . . . . 6321 1 739 . 1 1 92 92 SER N N 15 112.898 0.000 . 1 . . . . . . . . 6321 1 740 . 1 1 92 92 SER H H 1 7.331 0.000 . 1 . . . . . . . . 6321 1 741 . 1 1 93 93 TYR HB2 H 1 2.675 0.000 . 1 . . . . . . . . 6321 1 742 . 1 1 93 93 TYR HB3 H 1 2.826 0.000 . 1 . . . . . . . . 6321 1 743 . 1 1 93 93 TYR CA C 13 58.050 0.000 . 1 . . . . . . . . 6321 1 744 . 1 1 93 93 TYR CB C 13 42.477 0.000 . 1 . . . . . . . . 6321 1 745 . 1 1 93 93 TYR HA H 1 4.814 0.000 . 1 . . . . . . . . 6321 1 746 . 1 1 93 93 TYR N N 15 117.544 0.000 . 1 . . . . . . . . 6321 1 747 . 1 1 93 93 TYR H H 1 8.861 0.000 . 1 . . . . . . . . 6321 1 748 . 1 1 93 93 TYR HD1 H 1 6.780 0.000 . 1 . . . . . . . . 6321 1 749 . 1 1 93 93 TYR HE1 H 1 6.507 0.000 . 1 . . . . . . . . 6321 1 750 . 1 1 94 94 TRP HB2 H 1 2.207 0.000 . 1 . . . . . . . . 6321 1 751 . 1 1 94 94 TRP HB3 H 1 2.520 0.000 . 1 . . . . . . . . 6321 1 752 . 1 1 94 94 TRP CA C 13 56.504 0.000 . 1 . . . . . . . . 6321 1 753 . 1 1 94 94 TRP CB C 13 33.385 0.000 . 1 . . . . . . . . 6321 1 754 . 1 1 94 94 TRP HA H 1 5.128 0.000 . 1 . . . . . . . . 6321 1 755 . 1 1 94 94 TRP HE1 H 1 10.267 0.000 . 1 . . . . . . . . 6321 1 756 . 1 1 94 94 TRP N N 15 122.468 0.000 . 1 . . . . . . . . 6321 1 757 . 1 1 94 94 TRP NE1 N 15 128.151 0.000 . 1 . . . . . . . . 6321 1 758 . 1 1 94 94 TRP H H 1 9.324 0.000 . 1 . . . . . . . . 6321 1 759 . 1 1 95 95 VAL CA C 13 61.793 0.000 . 1 . . . . . . . . 6321 1 760 . 1 1 95 95 VAL CB C 13 34.410 0.000 . 1 . . . . . . . . 6321 1 761 . 1 1 95 95 VAL HA H 1 4.331 0.000 . 1 . . . . . . . . 6321 1 762 . 1 1 95 95 VAL HB H 1 1.795 0.000 . 1 . . . . . . . . 6321 1 763 . 1 1 95 95 VAL N N 15 121.646 0.000 . 1 . . . . . . . . 6321 1 764 . 1 1 95 95 VAL H H 1 9.222 0.000 . 1 . . . . . . . . 6321 1 765 . 1 1 95 95 VAL HG21 H 1 0.793 0.000 . 1 . . . . . . . . 6321 1 766 . 1 1 95 95 VAL HG22 H 1 0.793 0.000 . 1 . . . . . . . . 6321 1 767 . 1 1 95 95 VAL HG23 H 1 0.793 0.000 . 1 . . . . . . . . 6321 1 768 . 1 1 96 96 PHE CA C 13 55.811 0.000 . 1 . . . . . . . . 6321 1 769 . 1 1 96 96 PHE CB C 13 41.178 0.000 . 1 . . . . . . . . 6321 1 770 . 1 1 96 96 PHE HA H 1 5.982 0.000 . 1 . . . . . . . . 6321 1 771 . 1 1 96 96 PHE N N 15 125.479 0.000 . 1 . . . . . . . . 6321 1 772 . 1 1 96 96 PHE H H 1 9.289 0.000 . 1 . . . . . . . . 6321 1 773 . 1 1 96 96 PHE HB2 H 1 3.079 0.000 . 1 . . . . . . . . 6321 1 774 . 1 1 97 97 VAL CA C 13 62.360 0.000 . 1 . . . . . . . . 6321 1 775 . 1 1 97 97 VAL CB C 13 35.983 0.000 . 1 . . . . . . . . 6321 1 776 . 1 1 97 97 VAL HA H 1 4.756 0.000 . 1 . . . . . . . . 6321 1 777 . 1 1 97 97 VAL HB H 1 2.466 0.000 . 1 . . . . . . . . 6321 1 778 . 1 1 97 97 VAL N N 15 125.470 0.000 . 1 . . . . . . . . 6321 1 779 . 1 1 97 97 VAL H H 1 9.179 0.000 . 1 . . . . . . . . 6321 1 780 . 1 1 97 97 VAL HG21 H 1 1.075 0.000 . 1 . . . . . . . . 6321 1 781 . 1 1 97 97 VAL HG22 H 1 1.075 0.000 . 1 . . . . . . . . 6321 1 782 . 1 1 97 97 VAL HG23 H 1 1.075 0.000 . 1 . . . . . . . . 6321 1 783 . 1 1 98 98 LYS HB2 H 1 1.559 0.000 . 1 . . . . . . . . 6321 1 784 . 1 1 98 98 LYS HD2 H 1 1.272 0.000 . 1 . . . . . . . . 6321 1 785 . 1 1 98 98 LYS HB3 H 1 1.716 0.000 . 1 . . . . . . . . 6321 1 786 . 1 1 98 98 LYS HD3 H 1 1.388 0.000 . 1 . . . . . . . . 6321 1 787 . 1 1 98 98 LYS CA C 13 54.449 0.000 . 1 . . . . . . . . 6321 1 788 . 1 1 98 98 LYS CB C 13 36.735 0.000 . 1 . . . . . . . . 6321 1 789 . 1 1 98 98 LYS HA H 1 4.906 0.000 . 1 . . . . . . . . 6321 1 790 . 1 1 98 98 LYS N N 15 124.648 0.000 . 1 . . . . . . . . 6321 1 791 . 1 1 98 98 LYS H H 1 8.499 0.000 . 1 . . . . . . . . 6321 1 792 . 1 1 98 98 LYS HG2 H 1 1.846 0.000 . 1 . . . . . . . . 6321 1 793 . 1 1 99 99 ARG HB2 H 1 1.712 0.000 . 1 . . . . . . . . 6321 1 794 . 1 1 99 99 ARG HB3 H 1 1.990 0.000 . 1 . . . . . . . . 6321 1 795 . 1 1 99 99 ARG CA C 13 58.440 0.000 . 1 . . . . . . . . 6321 1 796 . 1 1 99 99 ARG CB C 13 31.060 0.000 . 1 . . . . . . . . 6321 1 797 . 1 1 99 99 ARG HA H 1 4.308 0.000 . 1 . . . . . . . . 6321 1 798 . 1 1 99 99 ARG N N 15 123.286 0.000 . 1 . . . . . . . . 6321 1 799 . 1 1 99 99 ARG H H 1 8.962 0.000 . 1 . . . . . . . . 6321 1 800 . 1 1 99 99 ARG HD2 H 1 3.262 0.000 . 1 . . . . . . . . 6321 1 801 . 1 1 99 99 ARG HG2 H 1 1.541 0.000 . 1 . . . . . . . . 6321 1 802 . 1 1 100 100 VAL CA C 13 64.819 0.000 . 1 . . . . . . . . 6321 1 803 . 1 1 100 100 VAL HA H 1 3.943 0.000 . 1 . . . . . . . . 6321 1 804 . 1 1 100 100 VAL HB H 1 1.877 0.000 . 1 . . . . . . . . 6321 1 805 . 1 1 100 100 VAL N N 15 125.747 0.000 . 1 . . . . . . . . 6321 1 806 . 1 1 100 100 VAL H H 1 7.557 0.000 . 1 . . . . . . . . 6321 1 807 . 1 1 100 100 VAL HG21 H 1 0.858 0.000 . 1 . . . . . . . . 6321 1 808 . 1 1 100 100 VAL HG22 H 1 0.858 0.000 . 1 . . . . . . . . 6321 1 809 . 1 1 100 100 VAL HG23 H 1 0.858 0.000 . 1 . . . . . . . . 6321 1 stop_ save_