data_18122 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18122 _Entry.Title ; 1H, 13C, and 15N resonance assignments of Photoactive Yellow Protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-12-08 _Entry.Accession_date 2011-12-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Trijntje Pool . J. . 18122 2 Nur Oktaviani . A. . 18122 3 Hironari Kamikubo . . . 18122 4 Mikio Kataoka . . . 18122 5 Frans Mulder . A.A . 18122 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18122 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 544 18122 '15N chemical shifts' 132 18122 '1H chemical shifts' 699 18122 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-03-25 2011-12-08 update BMRB 'update entry citation' 18122 1 . . 2011-12-16 2011-12-08 original author 'original release' 18122 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6321 'PYP delta25' 18122 BMRB 6322 'PYP delta25' 18122 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18122 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22528767 _Citation.Full_citation . _Citation.Title '(1)H, (13)C, and (15)N resonance assignment of photoactive yellow protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 7 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 97 _Citation.Page_last 100 _Citation.Year 2013 _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 Trijntje Pool . J. . 18122 1 2 'Nur Alia' Oktaviani . . . 18122 1 3 Hironari Kamikubo . . . 18122 1 4 Mikio Kataoka . . . 18122 1 5 Frans Mulder . A.A. . 18122 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18122 _Assembly.ID 1 _Assembly.Name 'Photoactive Yellow Protein' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 PYP 1 $PYP A . yes native no no . . . 18122 1 2 chromophore 2 $HC4 A . no trans no no . . . 18122 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 thioesther SING . 1 PYP 1 CYS 69 69 SG . 2 chromophore 2 HC4 1 1 C . PYP 69 CYS SG . chromophore . . C 18122 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PYP _Entity.Sf_category entity _Entity.Sf_framecode PYP _Entity.Entry_ID 18122 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PYP _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 ; MEHVAFGSEDIENTLAKMDD GQLDGLAFGAIQLDGDGNIL QYNAAEGDITGRDPKQVIGK NFFKDVAPCTDSPEFYGKFK EGVASGNLNTMFEYTFDYQM TPTKVKVHMKKALSGDSYWV FVKRV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1D7E . "Crystal Structure Of The P65 Crystal Form Of Photoactive Yellow Protein" . . . . . 97.60 122 100.00 100.00 1.75e-83 . . . . 18122 1 2 no PDB 1F98 . "Crystal Structure Of The Photoactive Yellow Protein Mutant T50v" . . . . . 100.00 125 99.20 99.20 1.22e-85 . . . . 18122 1 3 no PDB 1F9I . "Crystal Structure Of The Photoactive Yellow Protein Mutant Y42f" . . . . . 100.00 125 99.20 100.00 9.77e-86 . . . . 18122 1 4 no PDB 1GSV . "Crystal Structure Of The P65 Crystal Form Of Photoactive Yellow Protein G47s Mutant" . . . . . 100.00 125 99.20 99.20 1.13e-85 . . . . 18122 1 5 no PDB 1GSW . "Crystal Structure Of The P65 Crystal Form Of Photoactive Yellow Protein G51s Mutant" . . . . . 100.00 125 99.20 99.20 1.13e-85 . . . . 18122 1 6 no PDB 1GSX . "Crystal Structure Of The P65 Crystal Form Of Photoactive Yellow Protein G47sG51S MUTANT" . . . . . 100.00 125 98.40 98.40 5.08e-85 . . . . 18122 1 7 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 2.34e-86 . . . . 18122 1 8 no PDB 1NWZ . "Pyp Ultra-High Resolution Structure Of A Bacterial Photoreceptor" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 9 no PDB 1ODV . "Photoactive Yellow Protein 1-25 Deletion Mutant" . . . . . 80.00 100 100.00 100.00 8.16e-67 . . . . 18122 1 10 no PDB 1OT6 . "Cryotrapped Crystal Structure Of The E46q Mutant Of Photoactive Yellow Protein Under Continuous Illumination At 110k" . . . . . 100.00 125 99.20 100.00 7.94e-86 . . . . 18122 1 11 no PDB 1OT9 . "Cryotrapped State In Wild Type Photoactive Yellow Protein, Induced With Continuous Illumination At 110k" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 12 no PDB 1OTA . "E46q Mutant Of Photoactive Yellow Protein, P63 At 295k" . . . . . 100.00 125 99.20 100.00 7.94e-86 . . . . 18122 1 13 no PDB 1OTB . "Wild Type Photoactive Yellow Protein, P63 At 295k" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 14 no PDB 1OTE . "E46q Mutant Of Photoactive Yellow Protein, P65 At 110k" . . . . . 100.00 125 99.20 100.00 7.94e-86 . . . . 18122 1 15 no PDB 1OTI . "E46q Mutant Of Photoactive Yellow Protein, P65 At 295k" . . . . . 100.00 125 99.20 100.00 7.94e-86 . . . . 18122 1 16 no PDB 1S1Y . "Photoactivated Chromophore Conformation In Photoactive Yellow Protein (E46q Mutant) From 10 Microseconds To 3 Milliseconds" . . . . . 100.00 125 99.20 100.00 7.94e-86 . . . . 18122 1 17 no PDB 1S1Z . "Photoactivated Chromophore Conformation In Photoactive Yellow Protein (E46q Mutant) From 10 To 500 Nanoseconds" . . . . . 100.00 125 99.20 100.00 7.94e-86 . . . . 18122 1 18 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 2.34e-86 . . . . 18122 1 19 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 2.34e-86 . . . . 18122 1 20 no PDB 1T18 . "Early Intermediate Ie1 From Time-resolved Crystallography Of The E46q Mutant Of Pyp" . . . . . 100.00 125 99.20 100.00 7.94e-86 . . . . 18122 1 21 no PDB 1T19 . "Early Intermediate Ie2 From Time-resolved Crystallography Of The E46q Mutant Of Pyp" . . . . . 100.00 125 99.20 100.00 7.94e-86 . . . . 18122 1 22 no PDB 1T1A . "Late Intermediate Il1 From Time-resolved Crystallography Of The E46q Mutant Of Pyp" . . . . . 100.00 125 99.20 100.00 7.94e-86 . . . . 18122 1 23 no PDB 1T1B . "Late Intermediate Il2 From Time-resolved Crystallography Of The E46q Mutant Of Pyp" . . . . . 100.00 125 99.20 100.00 7.94e-86 . . . . 18122 1 24 no PDB 1T1C . "Late Intermediate Il3 From Time-resolved Crystallography Of The E46q Mutant Of Pyp" . . . . . 100.00 125 99.20 100.00 7.94e-86 . . . . 18122 1 25 no PDB 1TS0 . "Structure Of The Pb1 Intermediate From Time-resolved Laue Crystallography" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 26 no PDB 1TS6 . "Structure Of The Pb2 Intermediate From Time-resolved Laue Crystallography" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 27 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 2.34e-86 . . . . 18122 1 28 no PDB 1TS8 . "Structure Of The Pr Cis Planar Intermediate From Time-resolved Laue Crystallography" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 29 no PDB 1UGU . "Crystal Structure Of Pyp E46q Mutant" . . . . . 100.00 125 99.20 100.00 7.94e-86 . . . . 18122 1 30 no PDB 1XFN . "Nmr Structure Of The Ground State Of The Photoactive Yellow Protein Lacking The N-Terminal Part" . . . . . 81.60 113 99.02 99.02 1.22e-67 . . . . 18122 1 31 no PDB 1XFQ . "Structure Of The Blue Shifted Intermediate State Of The Photoactive Yellow Protein Lacking The N-Terminal Part" . . . . . 81.60 113 99.02 99.02 1.22e-67 . . . . 18122 1 32 no PDB 2D01 . "Wild Type Photoactive Yellow Protein, P65 Form" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 33 no PDB 2D02 . "R52q Mutant Of Photoactive Yellow Protein, P65 Form" . . . . . 100.00 125 99.20 100.00 1.55e-85 . . . . 18122 1 34 no PDB 2I9V . "Structural Role Of Y98 In Pyp: Effects On Fluorescence, Gateway And Photocycle Recovery" . . . . . 100.00 125 99.20 99.20 2.67e-85 . . . . 18122 1 35 no PDB 2KX6 . "Signaling State Of Photoactive Yellow Protein" . . . . . 100.00 130 100.00 100.00 3.35e-86 . . . . 18122 1 36 no PDB 2PHY . "Photoactive Yellow Protein, Dark State (Unbleached)" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 37 no PDB 2PYP . "Photoactive Yellow Protein, Photostationary State, 50% Ground State, 50% Bleached" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 38 no PDB 2PYR . "Photoactive Yellow Protein, 1 Nanosecond Intermediate (287k)" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 39 no PDB 2QJ5 . "Pyp Ultra-High Resolution Of A Bacterial Photoreceptor" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 40 no PDB 2QJ7 . "Pyp Ultra-High Resolution Of A Bacterial Photoreceptor" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 41 no PDB 2QWS . "Neutron And X-Ray Structural Studies Of Short Hydrogen Bonds In Photoactive Yellow Protein (Pyp)" . . . . . 99.20 125 100.00 100.00 1.94e-85 . . . . 18122 1 42 no PDB 2ZOH . "X-Ray Crystal Structure Of Photoactive Yellow Protein, Wild Type, At 295k" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 43 no PDB 2ZOI . "Neutron Crystal Structure Of Photoactive Yellow Protein, Wild Type, At 295k" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 44 no PDB 3PHY . "Photoactive Yellow Protein, Dark State (Unbleached), Solution Structure, Nmr, 26 Structures" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 45 no PDB 3PYP . "Photoactive Yellow Protein, Cryotrapped Early Light Cycle Intermediate" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 46 no PDB 3UMD . "Structure Of Pb Intermediate Of Photoactive Yellow Protein (Pyp) At Ph 4." . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 47 no PDB 3UME . "Structure Of Pb Intermediate Of Photoactive Yellow Protein (Pyp) At Ph 7" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 48 no PDB 3VE3 . "Structure Of Ict Intermediate From Time-resolved Laue Crystallography" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 49 no PDB 3VE4 . "Structures Of Ict And Pr1 Intermediates From Time-resolved Laue Crystallography" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 50 no PDB 4B9O . "The Pr0 Photocycle Intermediate Of Photoactive Yellow Protein" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 51 no PDB 4BBT . "The Pr1 Photocycle Intermediate Of Photoactive Yellow Protein" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 52 no PDB 4BBU . "The Pr2 Photocycle Intermediate Of Photoactive Yellow Protein" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 53 no PDB 4BBV . "The Pb0 Photocycle Intermediate Of Photoactive Yellow Protein" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 54 no PDB 4HY8 . "Structures Of Pr1 And Pr2 Intermediates From Time-resolved Laue Crystallography" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 55 no PDB 4I38 . "Structures Of It Intermediates From Time-resolved Laue Crystallography Collected At 14id-b, Aps" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 56 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 2.34e-86 . . . . 18122 1 57 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 2.34e-86 . . . . 18122 1 58 no PDB 4I3I . "Structures Of It Intermediate Of Photoactive Yellow Prtein E46q Muntant From Time-resolved Laue Crystallography Collected At 14" . . . . . 100.00 125 99.20 100.00 7.94e-86 . . . . 18122 1 59 no PDB 4I3J . "Structures Of Pr1 Intermediate Of Photoactive Yellow Prtein E46q Muntant From Time-resolved Laue Crystallography Collected At 1" . . . . . 100.00 125 99.20 100.00 7.94e-86 . . . . 18122 1 60 no PDB 4WL9 . "Time Resolved Serial Femtosecond Crystallography Captures High Resolution Intermediates Of Pyp" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 61 no PDB 4WLA . "Time Resolved Serial Femtosecond Crystallography Captures High Resolution Intermediates Of Pyp" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 62 no EMBL CAA67391 . "photoactive yellow protein [Halorhodospira halophila]" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 63 no GB AAA61735 . "photoactive yellow protein [Halorhodospira halophila]" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 1 64 no GB AAB28014 . "photoactive yellow protein, PYP [Ectothiorhodospira halophila, Peptide, 125 aa]" . . . . . 100.00 125 99.20 100.00 8.57e-86 . . . . 18122 1 65 no SP P16113 . "RecName: Full=Photoactive yellow protein; Short=PYP" . . . . . 100.00 125 100.00 100.00 2.34e-86 . . . . 18122 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 . MET . 18122 1 2 . GLU . 18122 1 3 . HIS . 18122 1 4 . VAL . 18122 1 5 . ALA . 18122 1 6 . PHE . 18122 1 7 . GLY . 18122 1 8 . SER . 18122 1 9 . GLU . 18122 1 10 . ASP . 18122 1 11 . ILE . 18122 1 12 . GLU . 18122 1 13 . ASN . 18122 1 14 . THR . 18122 1 15 . LEU . 18122 1 16 . ALA . 18122 1 17 . LYS . 18122 1 18 . MET . 18122 1 19 . ASP . 18122 1 20 . ASP . 18122 1 21 . GLY . 18122 1 22 . GLN . 18122 1 23 . LEU . 18122 1 24 . ASP . 18122 1 25 . GLY . 18122 1 26 . LEU . 18122 1 27 . ALA . 18122 1 28 . PHE . 18122 1 29 . GLY . 18122 1 30 . ALA . 18122 1 31 . ILE . 18122 1 32 . GLN . 18122 1 33 . LEU . 18122 1 34 . ASP . 18122 1 35 . GLY . 18122 1 36 . ASP . 18122 1 37 . GLY . 18122 1 38 . ASN . 18122 1 39 . ILE . 18122 1 40 . LEU . 18122 1 41 . GLN . 18122 1 42 . TYR . 18122 1 43 . ASN . 18122 1 44 . ALA . 18122 1 45 . ALA . 18122 1 46 . GLU . 18122 1 47 . GLY . 18122 1 48 . ASP . 18122 1 49 . ILE . 18122 1 50 . THR . 18122 1 51 . GLY . 18122 1 52 . ARG . 18122 1 53 . ASP . 18122 1 54 . PRO . 18122 1 55 . LYS . 18122 1 56 . GLN . 18122 1 57 . VAL . 18122 1 58 . ILE . 18122 1 59 . GLY . 18122 1 60 . LYS . 18122 1 61 . ASN . 18122 1 62 . PHE . 18122 1 63 . PHE . 18122 1 64 . LYS . 18122 1 65 . ASP . 18122 1 66 . VAL . 18122 1 67 . ALA . 18122 1 68 . PRO . 18122 1 69 . CYS . 18122 1 70 . THR . 18122 1 71 . ASP . 18122 1 72 . SER . 18122 1 73 . PRO . 18122 1 74 . GLU . 18122 1 75 . PHE . 18122 1 76 . TYR . 18122 1 77 . GLY . 18122 1 78 . LYS . 18122 1 79 . PHE . 18122 1 80 . LYS . 18122 1 81 . GLU . 18122 1 82 . GLY . 18122 1 83 . VAL . 18122 1 84 . ALA . 18122 1 85 . SER . 18122 1 86 . GLY . 18122 1 87 . ASN . 18122 1 88 . LEU . 18122 1 89 . ASN . 18122 1 90 . THR . 18122 1 91 . MET . 18122 1 92 . PHE . 18122 1 93 . GLU . 18122 1 94 . TYR . 18122 1 95 . THR . 18122 1 96 . PHE . 18122 1 97 . ASP . 18122 1 98 . TYR . 18122 1 99 . GLN . 18122 1 100 . MET . 18122 1 101 . THR . 18122 1 102 . PRO . 18122 1 103 . THR . 18122 1 104 . LYS . 18122 1 105 . VAL . 18122 1 106 . LYS . 18122 1 107 . VAL . 18122 1 108 . HIS . 18122 1 109 . MET . 18122 1 110 . LYS . 18122 1 111 . LYS . 18122 1 112 . ALA . 18122 1 113 . LEU . 18122 1 114 . SER . 18122 1 115 . GLY . 18122 1 116 . ASP . 18122 1 117 . SER . 18122 1 118 . TYR . 18122 1 119 . TRP . 18122 1 120 . VAL . 18122 1 121 . PHE . 18122 1 122 . VAL . 18122 1 123 . LYS . 18122 1 124 . ARG . 18122 1 125 . VAL . 18122 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 18122 1 . GLU 2 2 18122 1 . HIS 3 3 18122 1 . VAL 4 4 18122 1 . ALA 5 5 18122 1 . PHE 6 6 18122 1 . GLY 7 7 18122 1 . SER 8 8 18122 1 . GLU 9 9 18122 1 . ASP 10 10 18122 1 . ILE 11 11 18122 1 . GLU 12 12 18122 1 . ASN 13 13 18122 1 . THR 14 14 18122 1 . LEU 15 15 18122 1 . ALA 16 16 18122 1 . LYS 17 17 18122 1 . MET 18 18 18122 1 . ASP 19 19 18122 1 . ASP 20 20 18122 1 . GLY 21 21 18122 1 . GLN 22 22 18122 1 . LEU 23 23 18122 1 . ASP 24 24 18122 1 . GLY 25 25 18122 1 . LEU 26 26 18122 1 . ALA 27 27 18122 1 . PHE 28 28 18122 1 . GLY 29 29 18122 1 . ALA 30 30 18122 1 . ILE 31 31 18122 1 . GLN 32 32 18122 1 . LEU 33 33 18122 1 . ASP 34 34 18122 1 . GLY 35 35 18122 1 . ASP 36 36 18122 1 . GLY 37 37 18122 1 . ASN 38 38 18122 1 . ILE 39 39 18122 1 . LEU 40 40 18122 1 . GLN 41 41 18122 1 . TYR 42 42 18122 1 . ASN 43 43 18122 1 . ALA 44 44 18122 1 . ALA 45 45 18122 1 . GLU 46 46 18122 1 . GLY 47 47 18122 1 . ASP 48 48 18122 1 . ILE 49 49 18122 1 . THR 50 50 18122 1 . GLY 51 51 18122 1 . ARG 52 52 18122 1 . ASP 53 53 18122 1 . PRO 54 54 18122 1 . LYS 55 55 18122 1 . GLN 56 56 18122 1 . VAL 57 57 18122 1 . ILE 58 58 18122 1 . GLY 59 59 18122 1 . LYS 60 60 18122 1 . ASN 61 61 18122 1 . PHE 62 62 18122 1 . PHE 63 63 18122 1 . LYS 64 64 18122 1 . ASP 65 65 18122 1 . VAL 66 66 18122 1 . ALA 67 67 18122 1 . PRO 68 68 18122 1 . CYS 69 69 18122 1 . THR 70 70 18122 1 . ASP 71 71 18122 1 . SER 72 72 18122 1 . PRO 73 73 18122 1 . GLU 74 74 18122 1 . PHE 75 75 18122 1 . TYR 76 76 18122 1 . GLY 77 77 18122 1 . LYS 78 78 18122 1 . PHE 79 79 18122 1 . LYS 80 80 18122 1 . GLU 81 81 18122 1 . GLY 82 82 18122 1 . VAL 83 83 18122 1 . ALA 84 84 18122 1 . SER 85 85 18122 1 . GLY 86 86 18122 1 . ASN 87 87 18122 1 . LEU 88 88 18122 1 . ASN 89 89 18122 1 . THR 90 90 18122 1 . MET 91 91 18122 1 . PHE 92 92 18122 1 . GLU 93 93 18122 1 . TYR 94 94 18122 1 . THR 95 95 18122 1 . PHE 96 96 18122 1 . ASP 97 97 18122 1 . TYR 98 98 18122 1 . GLN 99 99 18122 1 . MET 100 100 18122 1 . THR 101 101 18122 1 . PRO 102 102 18122 1 . THR 103 103 18122 1 . LYS 104 104 18122 1 . VAL 105 105 18122 1 . LYS 106 106 18122 1 . VAL 107 107 18122 1 . HIS 108 108 18122 1 . MET 109 109 18122 1 . LYS 110 110 18122 1 . LYS 111 111 18122 1 . ALA 112 112 18122 1 . LEU 113 113 18122 1 . SER 114 114 18122 1 . GLY 115 115 18122 1 . ASP 116 116 18122 1 . SER 117 117 18122 1 . TYR 118 118 18122 1 . TRP 119 119 18122 1 . VAL 120 120 18122 1 . PHE 121 121 18122 1 . VAL 122 122 18122 1 . LYS 123 123 18122 1 . ARG 124 124 18122 1 . VAL 125 125 18122 1 stop_ save_ save_HC4 _Entity.Sf_category entity _Entity.Sf_framecode HC4 _Entity.Entry_ID 18122 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HC4 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HC4 _Entity.Nonpolymer_comp_label $chem_comp_HC4 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HC4 . 18122 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18122 _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 $PYP . 1053 organism . 'Halorhodospira halophila' 'Halorhodospira halophila' . . Bacteria . Halorhodospira halophila . . . . . . . . . . . . . . . . . . . . . 18122 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 18122 _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 $PYP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET . . . . . . 18122 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HC4 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HC4 _Chem_comp.Entry_ID 18122 _Chem_comp.ID HC4 _Chem_comp.Provenance . _Chem_comp.Name '4'-HYDROXYCINNAMIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HC4 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HC4 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'PARA-COUMARIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H8 O3' _Chem_comp.Formula_weight 164.158 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1F9I _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Dec 8 15:15:05 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(ccc1\C=C\C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18122 HC4 c1cc(ccc1C=CC(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 18122 HC4 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI InChI 1.03 18122 HC4 NGSWKAQJJWESNS-ZZXKWVIFSA-N InChIKey InChI 1.03 18122 HC4 O=C(O)/C=C/c1ccc(O)cc1 SMILES ACDLabs 10.04 18122 HC4 OC(=O)\C=C\c1ccc(O)cc1 SMILES_CANONICAL CACTVS 3.341 18122 HC4 OC(=O)C=Cc1ccc(O)cc1 SMILES CACTVS 3.341 18122 HC4 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 18122 HC4 '(E)-3-(4-hydroxyphenyl)prop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18122 HC4 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . no no . . . . 11.956 . 2.805 . -19.511 . 0.094 0.004 3.319 1 . 18122 HC4 O1 . O1 . . O . . N 0 . . . . no no . . . . 12.056 . 3.101 . -20.721 . -1.057 0.010 3.710 2 . 18122 HC4 O2 . O2 . . O . . N 0 . . . . no yes . . . . 10.764 . 3.664 . -18.490 . 1.108 0.003 4.209 3 . 18122 HC4 C2 . C2 . . C . . N 0 . . . . no no . . . . 12.758 . 1.884 . -18.770 . 0.370 -0.001 1.929 4 . 18122 HC4 C3 . C3 . . C . . N 0 . . . . no no . . . . 13.614 . 1.066 . -19.408 . -0.645 -0.000 1.038 5 . 18122 HC4 C1' . C1' . . C . . N 0 . . . . yes no . . . . 14.595 . 0.230 . -18.814 . -0.359 -0.006 -0.402 6 . 18122 HC4 C2' . C2' . . C . . N 0 . . . . yes no . . . . 15.345 . -0.662 . -19.605 . -1.409 -0.005 -1.327 7 . 18122 HC4 C3' . C3' . . C . . N 0 . . . . yes no . . . . 16.288 . -1.492 . -19.029 . -1.136 -0.010 -2.676 8 . 18122 HC4 C4' . C4' . . C . . N 0 . . . . yes no . . . . 16.533 . -1.457 . -17.659 . 0.181 -0.017 -3.121 9 . 18122 HC4 C5' . C5' . . C . . N 0 . . . . yes no . . . . 15.875 . -0.497 . -16.898 . 1.228 -0.018 -2.207 10 . 18122 HC4 C6' . C6' . . C . . N 0 . . . . yes no . . . . 14.925 . 0.315 . -17.463 . 0.965 -0.007 -0.855 11 . 18122 HC4 O4' . O4' . . O . . N 0 . . . . no no . . . . 17.342 . -2.336 . -17.104 . 0.445 -0.021 -4.452 12 . 18122 HC4 HO2 . HO2 . . H . . N 0 . . . . no no . . . . 10.688 . 3.439 . -17.570 . 0.708 0.008 5.089 13 . 18122 HC4 H2 . H2 . . H . . N 0 . . . . no no . . . . 12.715 . 1.801 . -17.670 . 1.393 -0.006 1.581 14 . 18122 HC4 H3 . H3 . . H . . N 0 . . . . no no . . . . 13.502 . 1.082 . -20.505 . -1.668 0.005 1.385 15 . 18122 HC4 H2' . H2' . . H . . N 0 . . . . no no . . . . 15.191 . -0.711 . -20.696 . -2.433 -0.000 -0.983 16 . 18122 HC4 H3' . H3' . . H . . N 0 . . . . no no . . . . 16.851 . -2.190 . -19.670 . -1.946 -0.010 -3.391 17 . 18122 HC4 H5' . H5' . . H . . N 0 . . . . no no . . . . 16.110 . -0.377 . -15.827 . 2.250 -0.023 -2.557 18 . 18122 HC4 H6' . H6' . . H . . N 0 . . . . no no . . . . 14.416 . 1.051 . -16.818 . 1.779 -0.008 -0.146 19 . 18122 HC4 HO4' . HO4' . . H . . N 0 . . . . no no . . . . 17.509 . -2.312 . -16.169 . 0.503 0.903 -4.729 20 . 18122 HC4 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1 no N 1 . 18122 HC4 2 . SING C1 O2 no N 2 . 18122 HC4 3 . SING C1 C2 no N 3 . 18122 HC4 4 . SING O2 HO2 no N 4 . 18122 HC4 5 . DOUB C2 C3 no E 5 . 18122 HC4 6 . SING C2 H2 no N 6 . 18122 HC4 7 . SING C3 C1' no N 7 . 18122 HC4 8 . SING C3 H3 no N 8 . 18122 HC4 9 . DOUB C1' C2' yes N 9 . 18122 HC4 10 . SING C1' C6' yes N 10 . 18122 HC4 11 . SING C2' C3' yes N 11 . 18122 HC4 12 . SING C2' H2' no N 12 . 18122 HC4 13 . DOUB C3' C4' yes N 13 . 18122 HC4 14 . SING C3' H3' no N 14 . 18122 HC4 15 . SING C4' C5' yes N 15 . 18122 HC4 16 . SING C4' O4' no N 16 . 18122 HC4 17 . DOUB C5' C6' yes N 17 . 18122 HC4 18 . SING C5' H5' no N 18 . 18122 HC4 19 . SING C6' H6' no N 19 . 18122 HC4 20 . SING O4' HO4' no N 20 . 18122 HC4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18122 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PYP '[U-100% 13C; U-100% 15N]' . . 1 $PYP . . 1 . . mM . . . . 18122 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18122 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 18122 1 pH 5.8 . pH 18122 1 pressure 1 . atm 18122 1 temperature 293 . K 18122 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18122 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18122 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18122 1 'peak picking' 18122 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18122 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18122 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18122 2 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18122 _Software.ID 3 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18122 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18122 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18122 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18122 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 18122 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 18122 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 2 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 3 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 4 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 5 '3D H(CCO)NH TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 6 '3D (H)C(CO)NH TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 7 '2D CG(CB)HB aromatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 8 '2D 1H-13C HSQC aromatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 9 '2D cross polarization HSQC Aro' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 10 '2D (HBGCBG)CO(CBGCABCON)H' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 11 '2D 1H-13C HSQC aliphatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 12 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 13 '2D H2CAN Lys, Arg' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 14 '3D HN(CA)CO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 15 '2D CB(CGCD)HD' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 16 '2D CB(CGCDCE)HE' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 17 '2D H2(C)CO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18122 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18122 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18122 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18122 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18122 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18122 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18122 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18122 1 2 '3D HNCO' . . . 18122 1 3 '3D HNCACB' . . . 18122 1 4 '3D CBCA(CO)NH' . . . 18122 1 5 '3D H(CCO)NH TOCSY' . . . 18122 1 6 '3D (H)C(CO)NH TOCSY' . . . 18122 1 7 '2D CG(CB)HB aromatic' . . . 18122 1 8 '2D 1H-13C HSQC aromatic' . . . 18122 1 9 '2D cross polarization HSQC Aro' . . . 18122 1 10 '2D (HBGCBG)CO(CBGCABCON)H' . . . 18122 1 11 '2D 1H-13C HSQC aliphatic' . . . 18122 1 13 '2D H2CAN Lys, Arg' . . . 18122 1 14 '3D HN(CA)CO' . . . 18122 1 15 '2D CB(CGCD)HD' . . . 18122 1 16 '2D CB(CGCDCE)HE' . . . 18122 1 17 '2D H2(C)CO' . . . 18122 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.121 0 . 1 1 . . . 1 MET HA . 18122 1 2 . 1 1 1 1 MET HB2 H 1 2.111 0 . 2 1 . . . 1 MET HB2 . 18122 1 3 . 1 1 1 1 MET HB3 H 1 2.111 0 . 2 1 . . . 1 MET HB3 . 18122 1 4 . 1 1 1 1 MET HG2 H 1 2.563 0 . 2 1 . . . 1 MET HG2 . 18122 1 5 . 1 1 1 1 MET HG3 H 1 2.5 0 . 2 1 . . . 1 MET HG3 . 18122 1 6 . 1 1 1 1 MET C C 13 172.228 0 . 1 2 . . . 1 MET C . 18122 1 7 . 1 1 1 1 MET CA C 13 55.028 0.04 . 1 3 . . . 1 MET CA . 18122 1 8 . 1 1 1 1 MET CB C 13 32.918 0.081 . 1 3 . . . 1 MET CB . 18122 1 9 . 1 1 1 1 MET CG C 13 30.717 0 . 1 1 . . . 1 MET CG . 18122 1 10 . 1 1 2 2 GLU H H 1 8.789 0.003 . 1 18 . . . 2 GLU H . 18122 1 11 . 1 1 2 2 GLU HA H 1 4.321 0 . 1 1 . . . 2 GLU HA . 18122 1 12 . 1 1 2 2 GLU HB2 H 1 1.966 0 . 2 1 . . . 2 GLU HB2 . 18122 1 13 . 1 1 2 2 GLU HB3 H 1 1.827 0 . 2 1 . . . 2 GLU HB3 . 18122 1 14 . 1 1 2 2 GLU HG2 H 1 2.272 0.024 . 2 2 . . . 2 GLU HG2 . 18122 1 15 . 1 1 2 2 GLU HG3 H 1 2.218 0 . 2 1 . . . 2 GLU HG3 . 18122 1 16 . 1 1 2 2 GLU C C 13 175.813 0.006 . 1 3 . . . 2 GLU C . 18122 1 17 . 1 1 2 2 GLU CA C 13 56.004 0.043 . 1 3 . . . 2 GLU CA . 18122 1 18 . 1 1 2 2 GLU CB C 13 30.512 0.066 . 1 4 . . . 2 GLU CB . 18122 1 19 . 1 1 2 2 GLU CG C 13 35.921 0 . 1 1 . . . 2 GLU CG . 18122 1 20 . 1 1 2 2 GLU CD C 13 182.88 0 . 1 1 . . . 2 GLU CD . 18122 1 21 . 1 1 2 2 GLU N N 15 123.942 0.02 . 1 18 . . . 2 GLU N . 18122 1 22 . 1 1 3 3 HIS H H 1 8.776 0.005 . 1 16 . . . 3 HIS H . 18122 1 23 . 1 1 3 3 HIS HA H 1 4.666 0 . 1 1 . . . 3 HIS HA . 18122 1 24 . 1 1 3 3 HIS HB2 H 1 3.18 0.008 . 2 2 . . . 3 HIS HB2 . 18122 1 25 . 1 1 3 3 HIS HB3 H 1 3.126 0.01 . 2 2 . . . 3 HIS HB3 . 18122 1 26 . 1 1 3 3 HIS HD2 H 1 7.227 0 . 1 1 . . . 3 HIS HD2 . 18122 1 27 . 1 1 3 3 HIS HE1 H 1 8.422 0 . 1 1 . . . 3 HIS HE1 . 18122 1 28 . 1 1 3 3 HIS C C 13 174.276 0.019 . 1 3 . . . 3 HIS C . 18122 1 29 . 1 1 3 3 HIS CA C 13 55.592 0.052 . 1 3 . . . 3 HIS CA . 18122 1 30 . 1 1 3 3 HIS CB C 13 29.378 0.027 . 1 4 . . . 3 HIS CB . 18122 1 31 . 1 1 3 3 HIS CG C 13 132.101 0.029 . 1 2 . . . 3 HIS CG . 18122 1 32 . 1 1 3 3 HIS CD2 C 13 120.088 0 . 1 1 . . . 3 HIS CD2 . 18122 1 33 . 1 1 3 3 HIS CE1 C 13 136.916 0 . 1 1 . . . 3 HIS CE1 . 18122 1 34 . 1 1 3 3 HIS N N 15 120.518 0.041 . 1 16 . . . 3 HIS N . 18122 1 35 . 1 1 4 4 VAL H H 1 8.008 0.004 . 1 15 . . . 4 VAL H . 18122 1 36 . 1 1 4 4 VAL HA H 1 4.021 0 . 1 1 . . . 4 VAL HA . 18122 1 37 . 1 1 4 4 VAL HB H 1 1.909 0 . 1 1 . . . 4 VAL HB . 18122 1 38 . 1 1 4 4 VAL HG11 H 1 0.819 0.005 . 2 2 . . . 4 VAL HG1 . 18122 1 39 . 1 1 4 4 VAL HG12 H 1 0.819 0.005 . 2 2 . . . 4 VAL HG1 . 18122 1 40 . 1 1 4 4 VAL HG13 H 1 0.819 0.005 . 2 2 . . . 4 VAL HG1 . 18122 1 41 . 1 1 4 4 VAL C C 13 174.32 0.014 . 1 3 . . . 4 VAL C . 18122 1 42 . 1 1 4 4 VAL CA C 13 62.048 0.054 . 1 4 . . . 4 VAL CA . 18122 1 43 . 1 1 4 4 VAL CB C 13 32.897 0.029 . 1 4 . . . 4 VAL CB . 18122 1 44 . 1 1 4 4 VAL CG1 C 13 21.429 0.009 . 2 2 . . . 4 VAL CG1 . 18122 1 45 . 1 1 4 4 VAL CG2 C 13 21.438 0 . 2 1 . . . 4 VAL CG2 . 18122 1 46 . 1 1 4 4 VAL N N 15 123.205 0.04 . 1 15 . . . 4 VAL N . 18122 1 47 . 1 1 5 5 ALA H H 1 8.4 0.003 . 1 17 . . . 5 ALA H . 18122 1 48 . 1 1 5 5 ALA HA H 1 4.592 0 . 1 1 . . . 5 ALA HA . 18122 1 49 . 1 1 5 5 ALA HB1 H 1 1.301 0.002 . 1 2 . . . 5 ALA HB . 18122 1 50 . 1 1 5 5 ALA HB2 H 1 1.301 0.002 . 1 2 . . . 5 ALA HB . 18122 1 51 . 1 1 5 5 ALA HB3 H 1 1.301 0.002 . 1 2 . . . 5 ALA HB . 18122 1 52 . 1 1 5 5 ALA C C 13 176.836 0.008 . 1 3 . . . 5 ALA C . 18122 1 53 . 1 1 5 5 ALA CA C 13 50.769 0.039 . 1 3 . . . 5 ALA CA . 18122 1 54 . 1 1 5 5 ALA CB C 13 20.379 0.032 . 1 5 . . . 5 ALA CB . 18122 1 55 . 1 1 5 5 ALA N N 15 129.145 0.018 . 1 17 . . . 5 ALA N . 18122 1 56 . 1 1 6 6 PHE H H 1 8.567 0.003 . 1 12 . . . 6 PHE H . 18122 1 57 . 1 1 6 6 PHE CA C 13 59.601 0 . 1 1 . . . 6 PHE CA . 18122 1 58 . 1 1 6 6 PHE CB C 13 38.838 0 . 1 1 . . . 6 PHE CB . 18122 1 59 . 1 1 6 6 PHE N N 15 124.315 0.034 . 1 12 . . . 6 PHE N . 18122 1 60 . 1 1 7 7 GLY HA2 H 1 3.523 0.006 . 2 3 . . . 7 GLY HA2 . 18122 1 61 . 1 1 7 7 GLY HA3 H 1 2.881 0.02 . 2 3 . . . 7 GLY HA3 . 18122 1 62 . 1 1 7 7 GLY C C 13 173.702 0.005 . 1 4 . . . 7 GLY C . 18122 1 63 . 1 1 7 7 GLY CA C 13 44.459 0.048 . 1 5 . . . 7 GLY CA . 18122 1 64 . 1 1 8 8 SER H H 1 7.347 0.007 . 1 11 . . . 8 SER H . 18122 1 65 . 1 1 8 8 SER HA H 1 4.15 0 . 1 1 . . . 8 SER HA . 18122 1 66 . 1 1 8 8 SER HB2 H 1 3.867 0 . 2 1 . . . 8 SER HB2 . 18122 1 67 . 1 1 8 8 SER C C 13 176.261 0.007 . 1 3 . . . 8 SER C . 18122 1 68 . 1 1 8 8 SER CA C 13 59.138 0.034 . 1 3 . . . 8 SER CA . 18122 1 69 . 1 1 8 8 SER CB C 13 63.895 0.056 . 1 3 . . . 8 SER CB . 18122 1 70 . 1 1 8 8 SER N N 15 114.815 0.049 . 1 11 . . . 8 SER N . 18122 1 71 . 1 1 9 9 GLU H H 1 9.032 0.004 . 1 12 . . . 9 GLU H . 18122 1 72 . 1 1 9 9 GLU HG2 H 1 2.03 0 . 2 1 . . . 9 GLU HG2 . 18122 1 73 . 1 1 9 9 GLU C C 13 175.636 0 . 1 1 . . . 9 GLU C . 18122 1 74 . 1 1 9 9 GLU CA C 13 59.01 0 . 1 1 . . . 9 GLU CA . 18122 1 75 . 1 1 9 9 GLU CB C 13 29.658 0 . 1 1 . . . 9 GLU CB . 18122 1 76 . 1 1 9 9 GLU CD C 13 183.414 0 . 1 1 . . . 9 GLU CD . 18122 1 77 . 1 1 9 9 GLU N N 15 124.801 0.045 . 1 12 . . . 9 GLU N . 18122 1 78 . 1 1 10 10 ASP H H 1 8.308 0 . 1 1 . . . 10 ASP H . 18122 1 79 . 1 1 10 10 ASP HB2 H 1 2.865 0 . 2 1 . . . 10 ASP HB2 . 18122 1 80 . 1 1 10 10 ASP HB3 H 1 2.619 0 . 2 1 . . . 10 ASP HB3 . 18122 1 81 . 1 1 10 10 ASP CA C 13 52.555 0.001 . 1 2 . . . 10 ASP CA . 18122 1 82 . 1 1 10 10 ASP CB C 13 40.509 0 . 1 1 . . . 10 ASP CB . 18122 1 83 . 1 1 10 10 ASP CG C 13 181.412 0.004 . 1 2 . . . 10 ASP CG . 18122 1 84 . 1 1 10 10 ASP N N 15 116.062 0 . 1 1 . . . 10 ASP N . 18122 1 85 . 1 1 11 11 ILE H H 1 7.084 0.005 . 1 5 . . . 11 ILE H . 18122 1 86 . 1 1 11 11 ILE HB H 1 1.823 0 . 1 1 . . . 11 ILE HB . 18122 1 87 . 1 1 11 11 ILE HG21 H 1 0.718 0 . 1 1 . . . 11 ILE HG2 . 18122 1 88 . 1 1 11 11 ILE HG22 H 1 0.718 0 . 1 1 . . . 11 ILE HG2 . 18122 1 89 . 1 1 11 11 ILE HG23 H 1 0.718 0 . 1 1 . . . 11 ILE HG2 . 18122 1 90 . 1 1 11 11 ILE HD11 H 1 0.214 0 . 1 1 . . . 11 ILE HD1 . 18122 1 91 . 1 1 11 11 ILE HD12 H 1 0.214 0 . 1 1 . . . 11 ILE HD1 . 18122 1 92 . 1 1 11 11 ILE HD13 H 1 0.214 0 . 1 1 . . . 11 ILE HD1 . 18122 1 93 . 1 1 11 11 ILE CA C 13 63.726 0 . 1 1 . . . 11 ILE CA . 18122 1 94 . 1 1 11 11 ILE CB C 13 38.017 0.055 . 1 2 . . . 11 ILE CB . 18122 1 95 . 1 1 11 11 ILE CG2 C 13 17.243 0 . 1 1 . . . 11 ILE CG2 . 18122 1 96 . 1 1 11 11 ILE CD1 C 13 14.19 0 . 1 1 . . . 11 ILE CD1 . 18122 1 97 . 1 1 11 11 ILE N N 15 120.241 0.013 . 1 5 . . . 11 ILE N . 18122 1 98 . 1 1 12 12 GLU HG2 H 1 2.592 0 . 2 1 . . . 12 GLU HG2 . 18122 1 99 . 1 1 12 12 GLU HG3 H 1 2.287 0.004 . 2 3 . . . 12 GLU HG3 . 18122 1 100 . 1 1 12 12 GLU CA C 13 58.713 0.05 . 1 2 . . . 12 GLU CA . 18122 1 101 . 1 1 12 12 GLU CG C 13 35.445 0.011 . 1 2 . . . 12 GLU CG . 18122 1 102 . 1 1 12 12 GLU CD C 13 183.437 0.018 . 1 3 . . . 12 GLU CD . 18122 1 103 . 1 1 13 13 ASN H H 1 7.916 0.005 . 1 6 . . . 13 ASN H . 18122 1 104 . 1 1 13 13 ASN HA H 1 4.603 0 . 1 1 . . . 13 ASN HA . 18122 1 105 . 1 1 13 13 ASN HB2 H 1 2.921 0.004 . 2 3 . . . 13 ASN HB2 . 18122 1 106 . 1 1 13 13 ASN C C 13 176.997 0.019 . 1 2 . . . 13 ASN C . 18122 1 107 . 1 1 13 13 ASN CA C 13 55.872 0.04 . 1 3 . . . 13 ASN CA . 18122 1 108 . 1 1 13 13 ASN CB C 13 38.654 0.026 . 1 4 . . . 13 ASN CB . 18122 1 109 . 1 1 13 13 ASN CG C 13 175.598 0 . 1 1 . . . 13 ASN CG . 18122 1 110 . 1 1 13 13 ASN N N 15 122.503 0.034 . 1 4 . . . 13 ASN N . 18122 1 111 . 1 1 14 14 THR H H 1 7.776 0.004 . 1 14 . . . 14 THR H . 18122 1 112 . 1 1 14 14 THR HA H 1 3.825 0 . 1 1 . . . 14 THR HA . 18122 1 113 . 1 1 14 14 THR HB H 1 4.104 0.01 . 1 2 . . . 14 THR HB . 18122 1 114 . 1 1 14 14 THR HG21 H 1 1.13 0.003 . 1 2 . . . 14 THR HG2 . 18122 1 115 . 1 1 14 14 THR HG22 H 1 1.13 0.003 . 1 2 . . . 14 THR HG2 . 18122 1 116 . 1 1 14 14 THR HG23 H 1 1.13 0.003 . 1 2 . . . 14 THR HG2 . 18122 1 117 . 1 1 14 14 THR C C 13 176.831 0.011 . 1 3 . . . 14 THR C . 18122 1 118 . 1 1 14 14 THR CA C 13 65.848 0.091 . 1 3 . . . 14 THR CA . 18122 1 119 . 1 1 14 14 THR CB C 13 68.238 0.026 . 1 5 . . . 14 THR CB . 18122 1 120 . 1 1 14 14 THR CG2 C 13 22.989 0.016 . 1 2 . . . 14 THR CG2 . 18122 1 121 . 1 1 14 14 THR N N 15 117.292 0.043 . 1 14 . . . 14 THR N . 18122 1 122 . 1 1 15 15 LEU H H 1 8.081 0.004 . 1 15 . . . 15 LEU H . 18122 1 123 . 1 1 15 15 LEU HA H 1 4.085 0.004 . 1 2 . . . 15 LEU HA . 18122 1 124 . 1 1 15 15 LEU HB2 H 1 1.543 0 . 2 1 . . . 15 LEU HB2 . 18122 1 125 . 1 1 15 15 LEU HG H 1 1.438 0 . 1 1 . . . 15 LEU HG . 18122 1 126 . 1 1 15 15 LEU HD11 H 1 0.322 0.004 . 2 2 . . . 15 LEU HD1 . 18122 1 127 . 1 1 15 15 LEU HD12 H 1 0.322 0.004 . 2 2 . . . 15 LEU HD1 . 18122 1 128 . 1 1 15 15 LEU HD13 H 1 0.322 0.004 . 2 2 . . . 15 LEU HD1 . 18122 1 129 . 1 1 15 15 LEU HD21 H 1 0.248 0.005 . 2 2 . . . 15 LEU HD2 . 18122 1 130 . 1 1 15 15 LEU HD22 H 1 0.248 0.005 . 2 2 . . . 15 LEU HD2 . 18122 1 131 . 1 1 15 15 LEU HD23 H 1 0.248 0.005 . 2 2 . . . 15 LEU HD2 . 18122 1 132 . 1 1 15 15 LEU C C 13 178.981 0.005 . 1 3 . . . 15 LEU C . 18122 1 133 . 1 1 15 15 LEU CA C 13 56.983 0.07 . 1 4 . . . 15 LEU CA . 18122 1 134 . 1 1 15 15 LEU CB C 13 40.55 0.025 . 1 4 . . . 15 LEU CB . 18122 1 135 . 1 1 15 15 LEU CG C 13 28.175 0 . 1 1 . . . 15 LEU CG . 18122 1 136 . 1 1 15 15 LEU CD1 C 13 24.715 0.013 . 2 2 . . . 15 LEU CD1 . 18122 1 137 . 1 1 15 15 LEU CD2 C 13 23.683 0.012 . 2 2 . . . 15 LEU CD2 . 18122 1 138 . 1 1 15 15 LEU N N 15 120.152 0.027 . 1 15 . . . 15 LEU N . 18122 1 139 . 1 1 16 16 ALA H H 1 7.316 0.009 . 1 19 . . . 16 ALA H . 18122 1 140 . 1 1 16 16 ALA HA H 1 4.345 0 . 1 1 . . . 16 ALA HA . 18122 1 141 . 1 1 16 16 ALA HB1 H 1 1.671 0.001 . 1 2 . . . 16 ALA HB . 18122 1 142 . 1 1 16 16 ALA HB2 H 1 1.671 0.001 . 1 2 . . . 16 ALA HB . 18122 1 143 . 1 1 16 16 ALA HB3 H 1 1.671 0.001 . 1 2 . . . 16 ALA HB . 18122 1 144 . 1 1 16 16 ALA C C 13 178.427 0.008 . 1 3 . . . 16 ALA C . 18122 1 145 . 1 1 16 16 ALA CA C 13 54.583 0.052 . 1 4 . . . 16 ALA CA . 18122 1 146 . 1 1 16 16 ALA CB C 13 19.45 0.053 . 1 5 . . . 16 ALA CB . 18122 1 147 . 1 1 16 16 ALA N N 15 120.094 0.039 . 1 19 . . . 16 ALA N . 18122 1 148 . 1 1 17 17 LYS H H 1 7.367 0.006 . 1 14 . . . 17 LYS H . 18122 1 149 . 1 1 17 17 LYS HA H 1 4.425 0.005 . 1 2 . . . 17 LYS HA . 18122 1 150 . 1 1 17 17 LYS HB2 H 1 1.781 0.005 . 2 2 . . . 17 LYS HB2 . 18122 1 151 . 1 1 17 17 LYS HG2 H 1 1.537 0 . 2 1 . . . 17 LYS HG2 . 18122 1 152 . 1 1 17 17 LYS HG3 H 1 1.447 0.014 . 2 2 . . . 17 LYS HG3 . 18122 1 153 . 1 1 17 17 LYS HD2 H 1 2.069 0.001 . 2 2 . . . 17 LYS HD2 . 18122 1 154 . 1 1 17 17 LYS HD3 H 1 1.697 0 . 2 1 . . . 17 LYS HD3 . 18122 1 155 . 1 1 17 17 LYS HE2 H 1 2.995 0.003 . 2 2 . . . 17 LYS HE2 . 18122 1 156 . 1 1 17 17 LYS C C 13 176.515 0.007 . 1 3 . . . 17 LYS C . 18122 1 157 . 1 1 17 17 LYS CA C 13 55.6 0.036 . 1 5 . . . 17 LYS CA . 18122 1 158 . 1 1 17 17 LYS CB C 13 32.772 0.074 . 1 5 . . . 17 LYS CB . 18122 1 159 . 1 1 17 17 LYS CG C 13 24.965 0.006 . 1 2 . . . 17 LYS CG . 18122 1 160 . 1 1 17 17 LYS CD C 13 29.095 0.007 . 1 2 . . . 17 LYS CD . 18122 1 161 . 1 1 17 17 LYS CE C 13 42.138 0 . 1 1 . . . 17 LYS CE . 18122 1 162 . 1 1 17 17 LYS N N 15 114.477 0.026 . 1 14 . . . 17 LYS N . 18122 1 163 . 1 1 17 17 LYS NZ N 15 32.569 0 . 1 1 . . . 17 LYS NZ . 18122 1 164 . 1 1 18 18 MET H H 1 7.516 0.006 . 1 22 . . . 18 MET H . 18122 1 165 . 1 1 18 18 MET HA H 1 4.461 0 . 1 1 . . . 18 MET HA . 18122 1 166 . 1 1 18 18 MET HB2 H 1 2.084 0 . 2 1 . . . 18 MET HB2 . 18122 1 167 . 1 1 18 18 MET HG2 H 1 2.756 0.001 . 2 2 . . . 18 MET HG2 . 18122 1 168 . 1 1 18 18 MET HG3 H 1 2.385 0.006 . 2 2 . . . 18 MET HG3 . 18122 1 169 . 1 1 18 18 MET C C 13 176.02 0.009 . 1 3 . . . 18 MET C . 18122 1 170 . 1 1 18 18 MET CA C 13 56.755 0.052 . 1 4 . . . 18 MET CA . 18122 1 171 . 1 1 18 18 MET CB C 13 33.967 0.088 . 1 3 . . . 18 MET CB . 18122 1 172 . 1 1 18 18 MET CG C 13 33.458 0.059 . 1 3 . . . 18 MET CG . 18122 1 173 . 1 1 18 18 MET N N 15 119.654 0.014 . 1 22 . . . 18 MET N . 18122 1 174 . 1 1 19 19 ASP H H 1 8.339 0.003 . 1 16 . . . 19 ASP H . 18122 1 175 . 1 1 19 19 ASP HA H 1 4.773 0 . 1 1 . . . 19 ASP HA . 18122 1 176 . 1 1 19 19 ASP HB2 H 1 2.958 0.005 . 2 3 . . . 19 ASP HB2 . 18122 1 177 . 1 1 19 19 ASP HB3 H 1 2.803 0.018 . 2 2 . . . 19 ASP HB3 . 18122 1 178 . 1 1 19 19 ASP C C 13 176.28 0.004 . 1 3 . . . 19 ASP C . 18122 1 179 . 1 1 19 19 ASP CA C 13 52.807 0.024 . 1 4 . . . 19 ASP CA . 18122 1 180 . 1 1 19 19 ASP CB C 13 41.546 0.042 . 1 5 . . . 19 ASP CB . 18122 1 181 . 1 1 19 19 ASP CG C 13 179.795 0.021 . 1 3 . . . 19 ASP CG . 18122 1 182 . 1 1 19 19 ASP N N 15 121.727 0.025 . 1 16 . . . 19 ASP N . 18122 1 183 . 1 1 20 20 ASP H H 1 8.599 0.003 . 1 16 . . . 20 ASP H . 18122 1 184 . 1 1 20 20 ASP HA H 1 4.383 0 . 1 1 . . . 20 ASP HA . 18122 1 185 . 1 1 20 20 ASP HB2 H 1 2.835 0.007 . 2 3 . . . 20 ASP HB2 . 18122 1 186 . 1 1 20 20 ASP HB3 H 1 2.722 0.015 . 2 3 . . . 20 ASP HB3 . 18122 1 187 . 1 1 20 20 ASP C C 13 177.932 0.003 . 1 3 . . . 20 ASP C . 18122 1 188 . 1 1 20 20 ASP CA C 13 56.872 0.043 . 1 4 . . . 20 ASP CA . 18122 1 189 . 1 1 20 20 ASP CB C 13 40.248 0.058 . 1 6 . . . 20 ASP CB . 18122 1 190 . 1 1 20 20 ASP CG C 13 179.843 0.005 . 1 3 . . . 20 ASP CG . 18122 1 191 . 1 1 20 20 ASP N N 15 119.012 0.011 . 1 15 . . . 20 ASP N . 18122 1 192 . 1 1 21 21 GLY H H 1 8.466 0.003 . 1 15 . . . 21 GLY H . 18122 1 193 . 1 1 21 21 GLY HA2 H 1 4.072 0.001 . 2 2 . . . 21 GLY HA2 . 18122 1 194 . 1 1 21 21 GLY HA3 H 1 3.979 0.002 . 2 2 . . . 21 GLY HA3 . 18122 1 195 . 1 1 21 21 GLY C C 13 176.981 0.006 . 1 3 . . . 21 GLY C . 18122 1 196 . 1 1 21 21 GLY CA C 13 46.599 0.054 . 1 6 . . . 21 GLY CA . 18122 1 197 . 1 1 21 21 GLY N N 15 109.16 0.022 . 1 14 . . . 21 GLY N . 18122 1 198 . 1 1 22 22 GLN H H 1 8.207 0.003 . 1 10 . . . 22 GLN H . 18122 1 199 . 1 1 22 22 GLN HA H 1 4.178 0 . 1 1 . . . 22 GLN HA . 18122 1 200 . 1 1 22 22 GLN HB2 H 1 2.227 0 . 2 1 . . . 22 GLN HB2 . 18122 1 201 . 1 1 22 22 GLN HG2 H 1 2.595 0.006 . 2 3 . . . 22 GLN HG2 . 18122 1 202 . 1 1 22 22 GLN HG3 H 1 2.387 0.002 . 2 3 . . . 22 GLN HG3 . 18122 1 203 . 1 1 22 22 GLN C C 13 179.473 0.003 . 1 3 . . . 22 GLN C . 18122 1 204 . 1 1 22 22 GLN CA C 13 58.522 0.045 . 1 3 . . . 22 GLN CA . 18122 1 205 . 1 1 22 22 GLN CB C 13 29.123 0.058 . 1 4 . . . 22 GLN CB . 18122 1 206 . 1 1 22 22 GLN CG C 13 35.131 0.011 . 1 3 . . . 22 GLN CG . 18122 1 207 . 1 1 22 22 GLN CD C 13 180.361 0.006 . 1 3 . . . 22 GLN CD . 18122 1 208 . 1 1 22 22 GLN N N 15 121.115 0.012 . 1 10 . . . 22 GLN N . 18122 1 209 . 1 1 23 23 LEU H H 1 8.568 0.003 . 1 18 . . . 23 LEU H . 18122 1 210 . 1 1 23 23 LEU HA H 1 4.039 0 . 1 2 . . . 23 LEU HA . 18122 1 211 . 1 1 23 23 LEU HB2 H 1 1.934 0.006 . 2 2 . . . 23 LEU HB2 . 18122 1 212 . 1 1 23 23 LEU HB3 H 1 1.791 0.004 . 2 2 . . . 23 LEU HB3 . 18122 1 213 . 1 1 23 23 LEU HG H 1 1.864 0 . 1 1 . . . 23 LEU HG . 18122 1 214 . 1 1 23 23 LEU HD11 H 1 1.001 0 . 2 1 . . . 23 LEU HD1 . 18122 1 215 . 1 1 23 23 LEU HD12 H 1 1.001 0 . 2 1 . . . 23 LEU HD1 . 18122 1 216 . 1 1 23 23 LEU HD13 H 1 1.001 0 . 2 1 . . . 23 LEU HD1 . 18122 1 217 . 1 1 23 23 LEU C C 13 180.118 0.002 . 1 3 . . . 23 LEU C . 18122 1 218 . 1 1 23 23 LEU CA C 13 57.696 0.035 . 1 5 . . . 23 LEU CA . 18122 1 219 . 1 1 23 23 LEU CB C 13 41.95 0.025 . 1 5 . . . 23 LEU CB . 18122 1 220 . 1 1 23 23 LEU CG C 13 27.401 0 . 1 1 . . . 23 LEU CG . 18122 1 221 . 1 1 23 23 LEU CD1 C 13 25.074 0 . 2 1 . . . 23 LEU CD1 . 18122 1 222 . 1 1 23 23 LEU CD2 C 13 25.074 0 . 2 1 . . . 23 LEU CD2 . 18122 1 223 . 1 1 23 23 LEU N N 15 122.461 0.021 . 1 18 . . . 23 LEU N . 18122 1 224 . 1 1 24 24 ASP H H 1 7.983 0.004 . 1 19 . . . 24 ASP H . 18122 1 225 . 1 1 24 24 ASP HA H 1 4.975 0 . 1 1 . . . 24 ASP HA . 18122 1 226 . 1 1 24 24 ASP HB2 H 1 2.899 0.003 . 2 2 . . . 24 ASP HB2 . 18122 1 227 . 1 1 24 24 ASP C C 13 177.392 0.006 . 1 3 . . . 24 ASP C . 18122 1 228 . 1 1 24 24 ASP CA C 13 56.672 0.034 . 1 4 . . . 24 ASP CA . 18122 1 229 . 1 1 24 24 ASP CB C 13 40.366 0.036 . 1 4 . . . 24 ASP CB . 18122 1 230 . 1 1 24 24 ASP CG C 13 179.935 0.006 . 1 2 . . . 24 ASP CG . 18122 1 231 . 1 1 24 24 ASP N N 15 117.639 0.031 . 1 19 . . . 24 ASP N . 18122 1 232 . 1 1 25 25 GLY H H 1 8.017 0.003 . 1 14 . . . 25 GLY H . 18122 1 233 . 1 1 25 25 GLY HA2 H 1 4.328 0.002 . 2 3 . . . 25 GLY HA2 . 18122 1 234 . 1 1 25 25 GLY HA3 H 1 3.788 0.003 . 2 3 . . . 25 GLY HA3 . 18122 1 235 . 1 1 25 25 GLY C C 13 174.625 0.005 . 1 5 . . . 25 GLY C . 18122 1 236 . 1 1 25 25 GLY CA C 13 44.89 0.053 . 1 6 . . . 25 GLY CA . 18122 1 237 . 1 1 25 25 GLY N N 15 108.502 0.018 . 1 13 . . . 25 GLY N . 18122 1 238 . 1 1 26 26 LEU H H 1 7.074 0.004 . 1 11 . . . 26 LEU H . 18122 1 239 . 1 1 26 26 LEU HA H 1 4.135 0 . 1 1 . . . 26 LEU HA . 18122 1 240 . 1 1 26 26 LEU HB2 H 1 1.418 0.001 . 2 2 . . . 26 LEU HB2 . 18122 1 241 . 1 1 26 26 LEU HB3 H 1 0.534 0.001 . 2 2 . . . 26 LEU HB3 . 18122 1 242 . 1 1 26 26 LEU HG H 1 1.692 0 . 1 1 . . . 26 LEU HG . 18122 1 243 . 1 1 26 26 LEU HD11 H 1 0.63 0.003 . 2 2 . . . 26 LEU HD1 . 18122 1 244 . 1 1 26 26 LEU HD12 H 1 0.63 0.003 . 2 2 . . . 26 LEU HD1 . 18122 1 245 . 1 1 26 26 LEU HD13 H 1 0.63 0.003 . 2 2 . . . 26 LEU HD1 . 18122 1 246 . 1 1 26 26 LEU HD21 H 1 0.574 0.004 . 2 2 . . . 26 LEU HD2 . 18122 1 247 . 1 1 26 26 LEU HD22 H 1 0.574 0.004 . 2 2 . . . 26 LEU HD2 . 18122 1 248 . 1 1 26 26 LEU HD23 H 1 0.574 0.004 . 2 2 . . . 26 LEU HD2 . 18122 1 249 . 1 1 26 26 LEU C C 13 177.174 0.005 . 1 3 . . . 26 LEU C . 18122 1 250 . 1 1 26 26 LEU CA C 13 54.799 0.028 . 1 4 . . . 26 LEU CA . 18122 1 251 . 1 1 26 26 LEU CB C 13 43.065 0.048 . 1 6 . . . 26 LEU CB . 18122 1 252 . 1 1 26 26 LEU CG C 13 26.498 0 . 1 1 . . . 26 LEU CG . 18122 1 253 . 1 1 26 26 LEU CD1 C 13 25.718 0.013 . 2 2 . . . 26 LEU CD1 . 18122 1 254 . 1 1 26 26 LEU CD2 C 13 23.015 0.028 . 2 2 . . . 26 LEU CD2 . 18122 1 255 . 1 1 26 26 LEU N N 15 120.082 0.022 . 1 11 . . . 26 LEU N . 18122 1 256 . 1 1 27 27 ALA H H 1 8.625 0.004 . 1 21 . . . 27 ALA H . 18122 1 257 . 1 1 27 27 ALA HA H 1 4.378 0 . 1 1 . . . 27 ALA HA . 18122 1 258 . 1 1 27 27 ALA HB1 H 1 1.574 0.002 . 1 2 . . . 27 ALA HB . 18122 1 259 . 1 1 27 27 ALA HB2 H 1 1.574 0.002 . 1 2 . . . 27 ALA HB . 18122 1 260 . 1 1 27 27 ALA HB3 H 1 1.574 0.002 . 1 2 . . . 27 ALA HB . 18122 1 261 . 1 1 27 27 ALA C C 13 176.137 0.006 . 1 3 . . . 27 ALA C . 18122 1 262 . 1 1 27 27 ALA CA C 13 52.216 0.074 . 1 3 . . . 27 ALA CA . 18122 1 263 . 1 1 27 27 ALA CB C 13 19.077 0.043 . 1 5 . . . 27 ALA CB . 18122 1 264 . 1 1 27 27 ALA N N 15 121.911 0.024 . 1 21 . . . 27 ALA N . 18122 1 265 . 1 1 28 28 PHE H H 1 6.658 0.005 . 1 13 . . . 28 PHE H . 18122 1 266 . 1 1 28 28 PHE HA H 1 5.07 0 . 1 1 . . . 28 PHE HA . 18122 1 267 . 1 1 28 28 PHE HB2 H 1 3.767 0.008 . 2 3 . . . 28 PHE HB2 . 18122 1 268 . 1 1 28 28 PHE HB3 H 1 3.11 0.001 . 2 2 . . . 28 PHE HB3 . 18122 1 269 . 1 1 28 28 PHE HD1 H 1 7.465 0 . 3 1 . . . 28 PHE HD1 . 18122 1 270 . 1 1 28 28 PHE C C 13 173.661 0.003 . 1 3 . . . 28 PHE C . 18122 1 271 . 1 1 28 28 PHE CA C 13 53.812 0.072 . 1 4 . . . 28 PHE CA . 18122 1 272 . 1 1 28 28 PHE CB C 13 39.619 0.052 . 1 6 . . . 28 PHE CB . 18122 1 273 . 1 1 28 28 PHE CG C 13 137.673 0.011 . 1 2 . . . 28 PHE CG . 18122 1 274 . 1 1 28 28 PHE N N 15 114.268 0.014 . 1 13 . . . 28 PHE N . 18122 1 275 . 1 1 29 29 GLY H H 1 9.562 0.004 . 1 14 . . . 29 GLY H . 18122 1 276 . 1 1 29 29 GLY HA2 H 1 4.607 0.009 . 2 2 . . . 29 GLY HA2 . 18122 1 277 . 1 1 29 29 GLY HA3 H 1 4.423 0.002 . 2 2 . . . 29 GLY HA3 . 18122 1 278 . 1 1 29 29 GLY C C 13 173.403 0.009 . 1 5 . . . 29 GLY C . 18122 1 279 . 1 1 29 29 GLY CA C 13 45.653 0.025 . 1 4 . . . 29 GLY CA . 18122 1 280 . 1 1 29 29 GLY N N 15 108.649 0.017 . 1 14 . . . 29 GLY N . 18122 1 281 . 1 1 30 30 ALA H H 1 8.237 0.004 . 1 11 . . . 30 ALA H . 18122 1 282 . 1 1 30 30 ALA HA H 1 5.466 0 . 1 1 . . . 30 ALA HA . 18122 1 283 . 1 1 30 30 ALA HB1 H 1 1.433 0.003 . 1 2 . . . 30 ALA HB . 18122 1 284 . 1 1 30 30 ALA HB2 H 1 1.433 0.003 . 1 2 . . . 30 ALA HB . 18122 1 285 . 1 1 30 30 ALA HB3 H 1 1.433 0.003 . 1 2 . . . 30 ALA HB . 18122 1 286 . 1 1 30 30 ALA C C 13 174.242 0.004 . 1 3 . . . 30 ALA C . 18122 1 287 . 1 1 30 30 ALA CA C 13 51.839 0.09 . 1 4 . . . 30 ALA CA . 18122 1 288 . 1 1 30 30 ALA CB C 13 22.309 0.032 . 1 5 . . . 30 ALA CB . 18122 1 289 . 1 1 30 30 ALA N N 15 123.666 0.022 . 1 11 . . . 30 ALA N . 18122 1 290 . 1 1 31 31 ILE H H 1 8.974 0.007 . 1 14 . . . 31 ILE H . 18122 1 291 . 1 1 31 31 ILE HA H 1 4.6 0 . 1 1 . . . 31 ILE HA . 18122 1 292 . 1 1 31 31 ILE HB H 1 1.496 0 . 1 1 . . . 31 ILE HB . 18122 1 293 . 1 1 31 31 ILE HG12 H 1 0.766 0 . 2 1 . . . 31 ILE HG12 . 18122 1 294 . 1 1 31 31 ILE HG21 H 1 0.766 0 . 1 1 . . . 31 ILE HG2 . 18122 1 295 . 1 1 31 31 ILE HG22 H 1 0.766 0 . 1 1 . . . 31 ILE HG2 . 18122 1 296 . 1 1 31 31 ILE HG23 H 1 0.766 0 . 1 1 . . . 31 ILE HG2 . 18122 1 297 . 1 1 31 31 ILE HD11 H 1 0.56 0.002 . 1 2 . . . 31 ILE HD1 . 18122 1 298 . 1 1 31 31 ILE HD12 H 1 0.56 0.002 . 1 2 . . . 31 ILE HD1 . 18122 1 299 . 1 1 31 31 ILE HD13 H 1 0.56 0.002 . 1 2 . . . 31 ILE HD1 . 18122 1 300 . 1 1 31 31 ILE C C 13 174.582 0.004 . 1 3 . . . 31 ILE C . 18122 1 301 . 1 1 31 31 ILE CA C 13 59.239 0.053 . 1 4 . . . 31 ILE CA . 18122 1 302 . 1 1 31 31 ILE CB C 13 42.673 0.044 . 1 4 . . . 31 ILE CB . 18122 1 303 . 1 1 31 31 ILE CG1 C 13 26.319 0 . 1 1 . . . 31 ILE CG1 . 18122 1 304 . 1 1 31 31 ILE CG2 C 13 18.865 0 . 1 1 . . . 31 ILE CG2 . 18122 1 305 . 1 1 31 31 ILE CD1 C 13 14.748 0.012 . 1 2 . . . 31 ILE CD1 . 18122 1 306 . 1 1 31 31 ILE N N 15 122.365 0.032 . 1 14 . . . 31 ILE N . 18122 1 307 . 1 1 32 32 GLN H H 1 8.481 0.006 . 1 20 . . . 32 GLN H . 18122 1 308 . 1 1 32 32 GLN HA H 1 4.617 0 . 1 1 . . . 32 GLN HA . 18122 1 309 . 1 1 32 32 GLN HB2 H 1 1.614 0 . 2 2 . . . 32 GLN HB2 . 18122 1 310 . 1 1 32 32 GLN HG2 H 1 1.491 0.001 . 2 3 . . . 32 GLN HG2 . 18122 1 311 . 1 1 32 32 GLN HG3 H 1 0.666 0.004 . 2 3 . . . 32 GLN HG3 . 18122 1 312 . 1 1 32 32 GLN C C 13 174.2 0.012 . 1 3 . . . 32 GLN C . 18122 1 313 . 1 1 32 32 GLN CA C 13 53.564 0.038 . 1 4 . . . 32 GLN CA . 18122 1 314 . 1 1 32 32 GLN CB C 13 31.273 0.024 . 1 5 . . . 32 GLN CB . 18122 1 315 . 1 1 32 32 GLN CG C 13 33.962 0.026 . 1 3 . . . 32 GLN CG . 18122 1 316 . 1 1 32 32 GLN CD C 13 178.048 0.007 . 1 2 . . . 32 GLN CD . 18122 1 317 . 1 1 32 32 GLN N N 15 126.884 0.023 . 1 20 . . . 32 GLN N . 18122 1 318 . 1 1 33 33 LEU H H 1 9.604 0.004 . 1 17 . . . 33 LEU H . 18122 1 319 . 1 1 33 33 LEU HA H 1 5.59 0 . 1 1 . . . 33 LEU HA . 18122 1 320 . 1 1 33 33 LEU HB2 H 1 1.846 0 . 2 1 . . . 33 LEU HB2 . 18122 1 321 . 1 1 33 33 LEU HB3 H 1 1.64 0 . 2 1 . . . 33 LEU HB3 . 18122 1 322 . 1 1 33 33 LEU HG H 1 1.242 0 . 1 1 . . . 33 LEU HG . 18122 1 323 . 1 1 33 33 LEU HD11 H 1 0.196 0.003 . 2 2 . . . 33 LEU HD1 . 18122 1 324 . 1 1 33 33 LEU HD12 H 1 0.196 0.003 . 2 2 . . . 33 LEU HD1 . 18122 1 325 . 1 1 33 33 LEU HD13 H 1 0.196 0.003 . 2 2 . . . 33 LEU HD1 . 18122 1 326 . 1 1 33 33 LEU HD21 H 1 0.36 0.002 . 2 2 . . . 33 LEU HD2 . 18122 1 327 . 1 1 33 33 LEU HD22 H 1 0.36 0.002 . 2 2 . . . 33 LEU HD2 . 18122 1 328 . 1 1 33 33 LEU HD23 H 1 0.36 0.002 . 2 2 . . . 33 LEU HD2 . 18122 1 329 . 1 1 33 33 LEU C C 13 177.781 0.003 . 1 3 . . . 33 LEU C . 18122 1 330 . 1 1 33 33 LEU CA C 13 52.987 0.05 . 1 4 . . . 33 LEU CA . 18122 1 331 . 1 1 33 33 LEU CB C 13 46.652 0.059 . 1 4 . . . 33 LEU CB . 18122 1 332 . 1 1 33 33 LEU CG C 13 26.848 0 . 1 1 . . . 33 LEU CG . 18122 1 333 . 1 1 33 33 LEU CD1 C 13 26.874 0.027 . 2 2 . . . 33 LEU CD1 . 18122 1 334 . 1 1 33 33 LEU CD2 C 13 25.819 0.03 . 2 2 . . . 33 LEU CD2 . 18122 1 335 . 1 1 33 33 LEU N N 15 128.052 0.037 . 1 17 . . . 33 LEU N . 18122 1 336 . 1 1 34 34 ASP H H 1 8.347 0.006 . 1 21 . . . 34 ASP H . 18122 1 337 . 1 1 34 34 ASP HA H 1 5.088 0 . 1 1 . . . 34 ASP HA . 18122 1 338 . 1 1 34 34 ASP HB2 H 1 3.553 0.013 . 2 2 . . . 34 ASP HB2 . 18122 1 339 . 1 1 34 34 ASP HB3 H 1 2.793 0.001 . 2 2 . . . 34 ASP HB3 . 18122 1 340 . 1 1 34 34 ASP C C 13 178.441 0.005 . 1 3 . . . 34 ASP C . 18122 1 341 . 1 1 34 34 ASP CA C 13 52.514 0.058 . 1 4 . . . 34 ASP CA . 18122 1 342 . 1 1 34 34 ASP CB C 13 41.34 0.056 . 1 4 . . . 34 ASP CB . 18122 1 343 . 1 1 34 34 ASP CG C 13 180.244 0.005 . 1 3 . . . 34 ASP CG . 18122 1 344 . 1 1 34 34 ASP N N 15 118.796 0.02 . 1 21 . . . 34 ASP N . 18122 1 345 . 1 1 35 35 GLY H H 1 8.876 0.007 . 1 15 . . . 35 GLY H . 18122 1 346 . 1 1 35 35 GLY HA2 H 1 3.915 0.005 . 2 3 . . . 35 GLY HA2 . 18122 1 347 . 1 1 35 35 GLY HA3 H 1 3.921 0 . 2 1 . . . 35 GLY HA3 . 18122 1 348 . 1 1 35 35 GLY C C 13 173.956 0.008 . 1 4 . . . 35 GLY C . 18122 1 349 . 1 1 35 35 GLY CA C 13 47.486 0.024 . 1 5 . . . 35 GLY CA . 18122 1 350 . 1 1 35 35 GLY N N 15 103.593 0.02 . 1 14 . . . 35 GLY N . 18122 1 351 . 1 1 36 36 ASP H H 1 7.978 0.004 . 1 11 . . . 36 ASP H . 18122 1 352 . 1 1 36 36 ASP HA H 1 5.074 0 . 1 1 . . . 36 ASP HA . 18122 1 353 . 1 1 36 36 ASP HB2 H 1 2.867 0.004 . 2 3 . . . 36 ASP HB2 . 18122 1 354 . 1 1 36 36 ASP HB3 H 1 2.627 0.001 . 2 3 . . . 36 ASP HB3 . 18122 1 355 . 1 1 36 36 ASP C C 13 177.511 0.004 . 1 3 . . . 36 ASP C . 18122 1 356 . 1 1 36 36 ASP CA C 13 54.057 0.089 . 1 4 . . . 36 ASP CA . 18122 1 357 . 1 1 36 36 ASP CB C 13 42.663 0.064 . 1 6 . . . 36 ASP CB . 18122 1 358 . 1 1 36 36 ASP CG C 13 180.711 0.002 . 1 3 . . . 36 ASP CG . 18122 1 359 . 1 1 36 36 ASP N N 15 116.523 0.018 . 1 11 . . . 36 ASP N . 18122 1 360 . 1 1 37 37 GLY H H 1 8.716 0.003 . 1 15 . . . 37 GLY H . 18122 1 361 . 1 1 37 37 GLY HA2 H 1 4.5 0.004 . 2 3 . . . 37 GLY HA2 . 18122 1 362 . 1 1 37 37 GLY HA3 H 1 3.592 0.004 . 2 3 . . . 37 GLY HA3 . 18122 1 363 . 1 1 37 37 GLY C C 13 173.21 0.009 . 1 5 . . . 37 GLY C . 18122 1 364 . 1 1 37 37 GLY CA C 13 45.791 0.028 . 1 6 . . . 37 GLY CA . 18122 1 365 . 1 1 37 37 GLY N N 15 108.888 0.012 . 1 14 . . . 37 GLY N . 18122 1 366 . 1 1 38 38 ASN H H 1 9.17 0.004 . 1 11 . . . 38 ASN H . 18122 1 367 . 1 1 38 38 ASN HA H 1 4.959 0 . 1 1 . . . 38 ASN HA . 18122 1 368 . 1 1 38 38 ASN HB2 H 1 2.898 0.006 . 2 2 . . . 38 ASN HB2 . 18122 1 369 . 1 1 38 38 ASN HB3 H 1 2.2 0.008 . 2 2 . . . 38 ASN HB3 . 18122 1 370 . 1 1 38 38 ASN C C 13 175.719 0.004 . 1 3 . . . 38 ASN C . 18122 1 371 . 1 1 38 38 ASN CA C 13 53.748 0.042 . 1 4 . . . 38 ASN CA . 18122 1 372 . 1 1 38 38 ASN CB C 13 38.49 0.037 . 1 4 . . . 38 ASN CB . 18122 1 373 . 1 1 38 38 ASN CG C 13 176.925 0.025 . 1 2 . . . 38 ASN CG . 18122 1 374 . 1 1 38 38 ASN N N 15 122.415 0.02 . 1 11 . . . 38 ASN N . 18122 1 375 . 1 1 39 39 ILE H H 1 8.731 0.005 . 1 14 . . . 39 ILE H . 18122 1 376 . 1 1 39 39 ILE HA H 1 3.989 0 . 1 1 . . . 39 ILE HA . 18122 1 377 . 1 1 39 39 ILE HB H 1 2.085 0.004 . 1 2 . . . 39 ILE HB . 18122 1 378 . 1 1 39 39 ILE HG12 H 1 0.97 0.002 . 2 2 . . . 39 ILE HG12 . 18122 1 379 . 1 1 39 39 ILE HG21 H 1 0.921 0.002 . 1 2 . . . 39 ILE HG2 . 18122 1 380 . 1 1 39 39 ILE HG22 H 1 0.921 0.002 . 1 2 . . . 39 ILE HG2 . 18122 1 381 . 1 1 39 39 ILE HG23 H 1 0.921 0.002 . 1 2 . . . 39 ILE HG2 . 18122 1 382 . 1 1 39 39 ILE HD11 H 1 0.859 0.005 . 1 2 . . . 39 ILE HD1 . 18122 1 383 . 1 1 39 39 ILE HD12 H 1 0.859 0.005 . 1 2 . . . 39 ILE HD1 . 18122 1 384 . 1 1 39 39 ILE HD13 H 1 0.859 0.005 . 1 2 . . . 39 ILE HD1 . 18122 1 385 . 1 1 39 39 ILE C C 13 176.466 0.003 . 1 3 . . . 39 ILE C . 18122 1 386 . 1 1 39 39 ILE CA C 13 63.186 0.057 . 1 4 . . . 39 ILE CA . 18122 1 387 . 1 1 39 39 ILE CB C 13 38.307 0.055 . 1 4 . . . 39 ILE CB . 18122 1 388 . 1 1 39 39 ILE CG1 C 13 29.196 0.013 . 1 2 . . . 39 ILE CG1 . 18122 1 389 . 1 1 39 39 ILE CG2 C 13 19.486 0.017 . 1 2 . . . 39 ILE CG2 . 18122 1 390 . 1 1 39 39 ILE CD1 C 13 14.471 0.004 . 1 2 . . . 39 ILE CD1 . 18122 1 391 . 1 1 39 39 ILE N N 15 120.208 0.035 . 1 14 . . . 39 ILE N . 18122 1 392 . 1 1 40 40 LEU H H 1 9.755 0.004 . 1 20 . . . 40 LEU H . 18122 1 393 . 1 1 40 40 LEU HA H 1 4.419 0 . 1 1 . . . 40 LEU HA . 18122 1 394 . 1 1 40 40 LEU HB2 H 1 1.464 0 . 2 1 . . . 40 LEU HB2 . 18122 1 395 . 1 1 40 40 LEU HG H 1 1.667 0 . 1 1 . . . 40 LEU HG . 18122 1 396 . 1 1 40 40 LEU HD11 H 1 0.677 0.003 . 2 2 . . . 40 LEU HD1 . 18122 1 397 . 1 1 40 40 LEU HD12 H 1 0.677 0.003 . 2 2 . . . 40 LEU HD1 . 18122 1 398 . 1 1 40 40 LEU HD13 H 1 0.677 0.003 . 2 2 . . . 40 LEU HD1 . 18122 1 399 . 1 1 40 40 LEU HD21 H 1 0.762 0.002 . 2 2 . . . 40 LEU HD2 . 18122 1 400 . 1 1 40 40 LEU HD22 H 1 0.762 0.002 . 2 2 . . . 40 LEU HD2 . 18122 1 401 . 1 1 40 40 LEU HD23 H 1 0.762 0.002 . 2 2 . . . 40 LEU HD2 . 18122 1 402 . 1 1 40 40 LEU C C 13 177.538 0.002 . 1 3 . . . 40 LEU C . 18122 1 403 . 1 1 40 40 LEU CA C 13 55.697 0.051 . 1 3 . . . 40 LEU CA . 18122 1 404 . 1 1 40 40 LEU CB C 13 43.052 0.024 . 1 4 . . . 40 LEU CB . 18122 1 405 . 1 1 40 40 LEU CG C 13 26.718 0 . 1 1 . . . 40 LEU CG . 18122 1 406 . 1 1 40 40 LEU CD1 C 13 25.308 0.007 . 2 2 . . . 40 LEU CD1 . 18122 1 407 . 1 1 40 40 LEU CD2 C 13 21.865 0.004 . 2 2 . . . 40 LEU CD2 . 18122 1 408 . 1 1 40 40 LEU N N 15 130.731 0.021 . 1 20 . . . 40 LEU N . 18122 1 409 . 1 1 41 41 GLN H H 1 7.648 0.005 . 1 19 . . . 41 GLN H . 18122 1 410 . 1 1 41 41 GLN HA H 1 4.576 0 . 1 1 . . . 41 GLN HA . 18122 1 411 . 1 1 41 41 GLN HB2 H 1 2.183 0 . 2 1 . . . 41 GLN HB2 . 18122 1 412 . 1 1 41 41 GLN HB3 H 1 1.682 0.017 . 2 2 . . . 41 GLN HB3 . 18122 1 413 . 1 1 41 41 GLN HG2 H 1 2.333 0.003 . 2 2 . . . 41 GLN HG2 . 18122 1 414 . 1 1 41 41 GLN C C 13 173.842 0.006 . 1 3 . . . 41 GLN C . 18122 1 415 . 1 1 41 41 GLN CA C 13 55.347 0.045 . 1 4 . . . 41 GLN CA . 18122 1 416 . 1 1 41 41 GLN CB C 13 34.702 0.095 . 1 5 . . . 41 GLN CB . 18122 1 417 . 1 1 41 41 GLN CG C 13 34.577 0 . 1 1 . . . 41 GLN CG . 18122 1 418 . 1 1 41 41 GLN CD C 13 179.73 0 . 1 1 . . . 41 GLN CD . 18122 1 419 . 1 1 41 41 GLN N N 15 113.332 0.02 . 1 19 . . . 41 GLN N . 18122 1 420 . 1 1 42 42 TYR H H 1 9.017 0.003 . 1 17 . . . 42 TYR H . 18122 1 421 . 1 1 42 42 TYR HA H 1 4.832 0 . 1 1 . . . 42 TYR HA . 18122 1 422 . 1 1 42 42 TYR HB2 H 1 3.07 0.002 . 2 2 . . . 42 TYR HB2 . 18122 1 423 . 1 1 42 42 TYR HB3 H 1 2.511 0.002 . 2 2 . . . 42 TYR HB3 . 18122 1 424 . 1 1 42 42 TYR HD1 H 1 6.855 0.019 . 3 4 . . . 42 TYR HD1 . 18122 1 425 . 1 1 42 42 TYR HE1 H 1 6.568 0.014 . 3 4 . . . 42 TYR HE1 . 18122 1 426 . 1 1 42 42 TYR C C 13 174.033 0.006 . 1 3 . . . 42 TYR C . 18122 1 427 . 1 1 42 42 TYR CA C 13 58.977 0.047 . 1 4 . . . 42 TYR CA . 18122 1 428 . 1 1 42 42 TYR CB C 13 41.587 0.061 . 1 5 . . . 42 TYR CB . 18122 1 429 . 1 1 42 42 TYR CG C 13 128.469 0.014 . 1 2 . . . 42 TYR CG . 18122 1 430 . 1 1 42 42 TYR CD1 C 13 133.525 0.04 . 3 2 . . . 42 TYR CD1 . 18122 1 431 . 1 1 42 42 TYR CE1 C 13 118.619 0.024 . 3 3 . . . 42 TYR CE1 . 18122 1 432 . 1 1 42 42 TYR CZ C 13 160.659 0 . 1 1 . . . 42 TYR CZ . 18122 1 433 . 1 1 42 42 TYR N N 15 126.722 0.032 . 1 17 . . . 42 TYR N . 18122 1 434 . 1 1 43 43 ASN H H 1 8.316 0.004 . 1 14 . . . 43 ASN H . 18122 1 435 . 1 1 43 43 ASN HA H 1 5.012 0 . 1 1 . . . 43 ASN HA . 18122 1 436 . 1 1 43 43 ASN HB2 H 1 3.602 0.004 . 2 3 . . . 43 ASN HB2 . 18122 1 437 . 1 1 43 43 ASN HB3 H 1 2.853 0.007 . 2 2 . . . 43 ASN HB3 . 18122 1 438 . 1 1 43 43 ASN C C 13 174.641 0.006 . 1 3 . . . 43 ASN C . 18122 1 439 . 1 1 43 43 ASN CA C 13 52.325 0.061 . 1 4 . . . 43 ASN CA . 18122 1 440 . 1 1 43 43 ASN CB C 13 40.793 0.015 . 1 5 . . . 43 ASN CB . 18122 1 441 . 1 1 43 43 ASN CG C 13 177.985 0.007 . 1 2 . . . 43 ASN CG . 18122 1 442 . 1 1 43 43 ASN N N 15 125.829 0.02 . 1 14 . . . 43 ASN N . 18122 1 443 . 1 1 44 44 ALA H H 1 8.524 0.005 . 1 15 . . . 44 ALA H . 18122 1 444 . 1 1 44 44 ALA HA H 1 4.086 0 . 1 1 . . . 44 ALA HA . 18122 1 445 . 1 1 44 44 ALA HB1 H 1 1.493 0.003 . 1 2 . . . 44 ALA HB . 18122 1 446 . 1 1 44 44 ALA HB2 H 1 1.493 0.003 . 1 2 . . . 44 ALA HB . 18122 1 447 . 1 1 44 44 ALA HB3 H 1 1.493 0.003 . 1 2 . . . 44 ALA HB . 18122 1 448 . 1 1 44 44 ALA C C 13 180.784 0.005 . 1 3 . . . 44 ALA C . 18122 1 449 . 1 1 44 44 ALA CA C 13 54.889 0.053 . 1 4 . . . 44 ALA CA . 18122 1 450 . 1 1 44 44 ALA CB C 13 18.137 0.06 . 1 5 . . . 44 ALA CB . 18122 1 451 . 1 1 44 44 ALA N N 15 120.769 0.024 . 1 15 . . . 44 ALA N . 18122 1 452 . 1 1 45 45 ALA H H 1 8.144 0.003 . 1 14 . . . 45 ALA H . 18122 1 453 . 1 1 45 45 ALA HA H 1 4.117 0.005 . 1 2 . . . 45 ALA HA . 18122 1 454 . 1 1 45 45 ALA HB1 H 1 1.219 0.002 . 1 2 . . . 45 ALA HB . 18122 1 455 . 1 1 45 45 ALA HB2 H 1 1.219 0.002 . 1 2 . . . 45 ALA HB . 18122 1 456 . 1 1 45 45 ALA HB3 H 1 1.219 0.002 . 1 2 . . . 45 ALA HB . 18122 1 457 . 1 1 45 45 ALA C C 13 180.32 0.005 . 1 3 . . . 45 ALA C . 18122 1 458 . 1 1 45 45 ALA CA C 13 54.921 0.044 . 1 5 . . . 45 ALA CA . 18122 1 459 . 1 1 45 45 ALA CB C 13 17.336 0.01 . 1 5 . . . 45 ALA CB . 18122 1 460 . 1 1 45 45 ALA N N 15 118.915 0.02 . 1 14 . . . 45 ALA N . 18122 1 461 . 1 1 46 46 GLU H H 1 7.755 0.004 . 1 14 . . . 46 GLU H . 18122 1 462 . 1 1 46 46 GLU HA H 1 4.362 0 . 1 1 . . . 46 GLU HA . 18122 1 463 . 1 1 46 46 GLU HB2 H 1 1.761 0 . 2 1 . . . 46 GLU HB2 . 18122 1 464 . 1 1 46 46 GLU HB3 H 1 1.599 0 . 2 1 . . . 46 GLU HB3 . 18122 1 465 . 1 1 46 46 GLU HG2 H 1 2.505 0 . 2 1 . . . 46 GLU HG2 . 18122 1 466 . 1 1 46 46 GLU C C 13 179.233 0.005 . 1 3 . . . 46 GLU C . 18122 1 467 . 1 1 46 46 GLU CA C 13 58.302 0.06 . 1 4 . . . 46 GLU CA . 18122 1 468 . 1 1 46 46 GLU CB C 13 26.601 0.045 . 1 4 . . . 46 GLU CB . 18122 1 469 . 1 1 46 46 GLU CG C 13 31.999 0 . 1 1 . . . 46 GLU CG . 18122 1 470 . 1 1 46 46 GLU CD C 13 175.589 0 . 1 1 . . . 46 GLU CD . 18122 1 471 . 1 1 46 46 GLU N N 15 119.515 0.033 . 1 14 . . . 46 GLU N . 18122 1 472 . 1 1 47 47 GLY H H 1 7.758 0.006 . 1 17 . . . 47 GLY H . 18122 1 473 . 1 1 47 47 GLY HA2 H 1 4.36 0 . 2 1 . . . 47 GLY HA2 . 18122 1 474 . 1 1 47 47 GLY HA3 H 1 4.069 0.004 . 2 2 . . . 47 GLY HA3 . 18122 1 475 . 1 1 47 47 GLY C C 13 176.305 0.006 . 1 3 . . . 47 GLY C . 18122 1 476 . 1 1 47 47 GLY CA C 13 48.032 0.033 . 1 5 . . . 47 GLY CA . 18122 1 477 . 1 1 47 47 GLY N N 15 106.442 0.036 . 1 16 . . . 47 GLY N . 18122 1 478 . 1 1 48 48 ASP H H 1 8.201 0.004 . 1 11 . . . 48 ASP H . 18122 1 479 . 1 1 48 48 ASP HA H 1 4.555 0 . 1 1 . . . 48 ASP HA . 18122 1 480 . 1 1 48 48 ASP HB2 H 1 2.8 0.007 . 2 3 . . . 48 ASP HB2 . 18122 1 481 . 1 1 48 48 ASP C C 13 178.57 0.004 . 1 3 . . . 48 ASP C . 18122 1 482 . 1 1 48 48 ASP CA C 13 56.932 0.057 . 1 4 . . . 48 ASP CA . 18122 1 483 . 1 1 48 48 ASP CB C 13 41.066 0.029 . 1 5 . . . 48 ASP CB . 18122 1 484 . 1 1 48 48 ASP CG C 13 179.214 0.006 . 1 2 . . . 48 ASP CG . 18122 1 485 . 1 1 48 48 ASP N N 15 121.101 0.02 . 1 11 . . . 48 ASP N . 18122 1 486 . 1 1 49 49 ILE H H 1 7.789 0.005 . 1 15 . . . 49 ILE H . 18122 1 487 . 1 1 49 49 ILE HA H 1 3.806 0.003 . 1 2 . . . 49 ILE HA . 18122 1 488 . 1 1 49 49 ILE HB H 1 2.1 0 . 1 1 . . . 49 ILE HB . 18122 1 489 . 1 1 49 49 ILE HG12 H 1 0.97 0.019 . 2 2 . . . 49 ILE HG12 . 18122 1 490 . 1 1 49 49 ILE HG13 H 1 0.823 0.009 . 2 2 . . . 49 ILE HG13 . 18122 1 491 . 1 1 49 49 ILE HG21 H 1 0.812 0.004 . 1 2 . . . 49 ILE HG2 . 18122 1 492 . 1 1 49 49 ILE HG22 H 1 0.812 0.004 . 1 2 . . . 49 ILE HG2 . 18122 1 493 . 1 1 49 49 ILE HG23 H 1 0.812 0.004 . 1 2 . . . 49 ILE HG2 . 18122 1 494 . 1 1 49 49 ILE HD11 H 1 0.948 0.003 . 1 2 . . . 49 ILE HD1 . 18122 1 495 . 1 1 49 49 ILE HD12 H 1 0.948 0.003 . 1 2 . . . 49 ILE HD1 . 18122 1 496 . 1 1 49 49 ILE HD13 H 1 0.948 0.003 . 1 2 . . . 49 ILE HD1 . 18122 1 497 . 1 1 49 49 ILE C C 13 178.165 0.007 . 1 3 . . . 49 ILE C . 18122 1 498 . 1 1 49 49 ILE CA C 13 65.485 0.072 . 1 5 . . . 49 ILE CA . 18122 1 499 . 1 1 49 49 ILE CB C 13 38.636 0.039 . 1 4 . . . 49 ILE CB . 18122 1 500 . 1 1 49 49 ILE CG1 C 13 29.549 0.082 . 1 3 . . . 49 ILE CG1 . 18122 1 501 . 1 1 49 49 ILE CG2 C 13 16.935 0.016 . 1 2 . . . 49 ILE CG2 . 18122 1 502 . 1 1 49 49 ILE CD1 C 13 13.35 0.007 . 1 2 . . . 49 ILE CD1 . 18122 1 503 . 1 1 49 49 ILE N N 15 119.251 0.026 . 1 14 . . . 49 ILE N . 18122 1 504 . 1 1 50 50 THR H H 1 8.083 0.005 . 1 21 . . . 50 THR H . 18122 1 505 . 1 1 50 50 THR HA H 1 4.34 0.003 . 1 2 . . . 50 THR HA . 18122 1 506 . 1 1 50 50 THR HB H 1 4.014 0.003 . 1 2 . . . 50 THR HB . 18122 1 507 . 1 1 50 50 THR HG21 H 1 0.99 0.003 . 1 2 . . . 50 THR HG2 . 18122 1 508 . 1 1 50 50 THR HG22 H 1 0.99 0.003 . 1 2 . . . 50 THR HG2 . 18122 1 509 . 1 1 50 50 THR HG23 H 1 0.99 0.003 . 1 2 . . . 50 THR HG2 . 18122 1 510 . 1 1 50 50 THR C C 13 176.633 0.004 . 1 3 . . . 50 THR C . 18122 1 511 . 1 1 50 50 THR CA C 13 62.4 0.053 . 1 5 . . . 50 THR CA . 18122 1 512 . 1 1 50 50 THR CB C 13 70.665 0.057 . 1 5 . . . 50 THR CB . 18122 1 513 . 1 1 50 50 THR CG2 C 13 20.851 0.008 . 1 2 . . . 50 THR CG2 . 18122 1 514 . 1 1 50 50 THR N N 15 106.655 0.025 . 1 21 . . . 50 THR N . 18122 1 515 . 1 1 51 51 GLY H H 1 8.797 0.005 . 1 15 . . . 51 GLY H . 18122 1 516 . 1 1 51 51 GLY HA2 H 1 4.2 0.011 . 2 2 . . . 51 GLY HA2 . 18122 1 517 . 1 1 51 51 GLY HA3 H 1 3.938 0.005 . 2 2 . . . 51 GLY HA3 . 18122 1 518 . 1 1 51 51 GLY C C 13 174.315 0.01 . 1 5 . . . 51 GLY C . 18122 1 519 . 1 1 51 51 GLY CA C 13 46.031 0.049 . 1 4 . . . 51 GLY CA . 18122 1 520 . 1 1 51 51 GLY N N 15 113.968 0.03 . 1 15 . . . 51 GLY N . 18122 1 521 . 1 1 52 52 ARG H H 1 7.614 0.004 . 1 11 . . . 52 ARG H . 18122 1 522 . 1 1 52 52 ARG HA H 1 4.309 0 . 1 1 . . . 52 ARG HA . 18122 1 523 . 1 1 52 52 ARG HB2 H 1 2.372 0 . 2 1 . . . 52 ARG HB2 . 18122 1 524 . 1 1 52 52 ARG HB3 H 1 1.536 0 . 2 1 . . . 52 ARG HB3 . 18122 1 525 . 1 1 52 52 ARG HG2 H 1 1.871 0 . 2 1 . . . 52 ARG HG2 . 18122 1 526 . 1 1 52 52 ARG HG3 H 1 1.754 0 . 2 1 . . . 52 ARG HG3 . 18122 1 527 . 1 1 52 52 ARG HD2 H 1 3.083 0.003 . 2 2 . . . 52 ARG HD2 . 18122 1 528 . 1 1 52 52 ARG HD3 H 1 3.086 0 . 2 1 . . . 52 ARG HD3 . 18122 1 529 . 1 1 52 52 ARG HE H 1 7.425 0.005 . 1 2 . . . 52 ARG HE . 18122 1 530 . 1 1 52 52 ARG C C 13 175.154 0.005 . 1 3 . . . 52 ARG C . 18122 1 531 . 1 1 52 52 ARG CA C 13 56.14 0.052 . 1 4 . . . 52 ARG CA . 18122 1 532 . 1 1 52 52 ARG CB C 13 30.947 0.063 . 1 3 . . . 52 ARG CB . 18122 1 533 . 1 1 52 52 ARG CG C 13 30.779 0 . 1 1 . . . 52 ARG CG . 18122 1 534 . 1 1 52 52 ARG CD C 13 42.795 0 . 1 1 . . . 52 ARG CD . 18122 1 535 . 1 1 52 52 ARG CZ C 13 159.487 0 . 1 1 . . . 52 ARG CZ . 18122 1 536 . 1 1 52 52 ARG N N 15 122.264 0.015 . 1 11 . . . 52 ARG N . 18122 1 537 . 1 1 52 52 ARG NE N 15 86.731 0.011 . 1 4 . . . 52 ARG NE . 18122 1 538 . 1 1 53 53 ASP H H 1 8.518 0.003 . 1 19 . . . 53 ASP H . 18122 1 539 . 1 1 53 53 ASP C C 13 175.949 0 . 1 1 . . . 53 ASP C . 18122 1 540 . 1 1 53 53 ASP CA C 13 50.402 0 . 1 1 . . . 53 ASP CA . 18122 1 541 . 1 1 53 53 ASP CB C 13 42.104 0 . 1 1 . . . 53 ASP CB . 18122 1 542 . 1 1 53 53 ASP N N 15 121.423 0.023 . 1 19 . . . 53 ASP N . 18122 1 543 . 1 1 54 54 PRO HA H 1 3.969 0 . 1 1 . . . 54 PRO HA . 18122 1 544 . 1 1 54 54 PRO HB2 H 1 2.311 0 . 2 1 . . . 54 PRO HB2 . 18122 1 545 . 1 1 54 54 PRO HB3 H 1 2.083 0.002 . 2 2 . . . 54 PRO HB3 . 18122 1 546 . 1 1 54 54 PRO HG2 H 1 2.003 0 . 2 1 . . . 54 PRO HG2 . 18122 1 547 . 1 1 54 54 PRO HG3 H 1 1.427 0 . 2 1 . . . 54 PRO HG3 . 18122 1 548 . 1 1 54 54 PRO HD2 H 1 4.553 0.029 . 2 2 . . . 54 PRO HD2 . 18122 1 549 . 1 1 54 54 PRO HD3 H 1 2.937 0 . 2 1 . . . 54 PRO HD3 . 18122 1 550 . 1 1 54 54 PRO C C 13 177.969 0.005 . 1 2 . . . 54 PRO C . 18122 1 551 . 1 1 54 54 PRO CA C 13 65.264 0.041 . 1 3 . . . 54 PRO CA . 18122 1 552 . 1 1 54 54 PRO CB C 13 33.528 0.019 . 1 4 . . . 54 PRO CB . 18122 1 553 . 1 1 54 54 PRO CG C 13 27.932 0 . 1 1 . . . 54 PRO CG . 18122 1 554 . 1 1 54 54 PRO CD C 13 51.328 0.002 . 1 2 . . . 54 PRO CD . 18122 1 555 . 1 1 55 55 LYS H H 1 8.039 0.004 . 1 21 . . . 55 LYS H . 18122 1 556 . 1 1 55 55 LYS HA H 1 4.069 0.001 . 1 2 . . . 55 LYS HA . 18122 1 557 . 1 1 55 55 LYS HB2 H 1 1.901 0 . 2 1 . . . 55 LYS HB2 . 18122 1 558 . 1 1 55 55 LYS HB3 H 1 1.862 0 . 2 1 . . . 55 LYS HB3 . 18122 1 559 . 1 1 55 55 LYS HG2 H 1 1.558 0.004 . 2 2 . . . 55 LYS HG2 . 18122 1 560 . 1 1 55 55 LYS HD2 H 1 1.742 0 . 2 1 . . . 55 LYS HD2 . 18122 1 561 . 1 1 55 55 LYS HE2 H 1 3.069 0.002 . 2 3 . . . 55 LYS HE2 . 18122 1 562 . 1 1 55 55 LYS C C 13 179.244 0.007 . 1 3 . . . 55 LYS C . 18122 1 563 . 1 1 55 55 LYS CA C 13 57.932 0.038 . 1 5 . . . 55 LYS CA . 18122 1 564 . 1 1 55 55 LYS CB C 13 32.057 0.057 . 1 4 . . . 55 LYS CB . 18122 1 565 . 1 1 55 55 LYS CG C 13 25.241 0.022 . 1 2 . . . 55 LYS CG . 18122 1 566 . 1 1 55 55 LYS CD C 13 28.797 0 . 1 1 . . . 55 LYS CD . 18122 1 567 . 1 1 55 55 LYS CE C 13 42.058 0 . 1 2 . . . 55 LYS CE . 18122 1 568 . 1 1 55 55 LYS N N 15 110.889 0.028 . 1 21 . . . 55 LYS N . 18122 1 569 . 1 1 55 55 LYS NZ N 15 32.2 0 . 1 1 . . . 55 LYS NZ . 18122 1 570 . 1 1 56 56 GLN H H 1 8.004 0.004 . 1 21 . . . 56 GLN H . 18122 1 571 . 1 1 56 56 GLN HA H 1 4.287 0.005 . 1 2 . . . 56 GLN HA . 18122 1 572 . 1 1 56 56 GLN HB2 H 1 2.064 0 . 2 1 . . . 56 GLN HB2 . 18122 1 573 . 1 1 56 56 GLN HG2 H 1 2.468 0.003 . 2 3 . . . 56 GLN HG2 . 18122 1 574 . 1 1 56 56 GLN HG3 H 1 2.298 0.003 . 2 3 . . . 56 GLN HG3 . 18122 1 575 . 1 1 56 56 GLN C C 13 177.268 0.006 . 1 3 . . . 56 GLN C . 18122 1 576 . 1 1 56 56 GLN CA C 13 56.519 0.035 . 1 5 . . . 56 GLN CA . 18122 1 577 . 1 1 56 56 GLN CB C 13 29.699 0.039 . 1 4 . . . 56 GLN CB . 18122 1 578 . 1 1 56 56 GLN CG C 13 34.042 0.016 . 1 3 . . . 56 GLN CG . 18122 1 579 . 1 1 56 56 GLN CD C 13 180.067 0.009 . 1 3 . . . 56 GLN CD . 18122 1 580 . 1 1 56 56 GLN N N 15 115.686 0.011 . 1 21 . . . 56 GLN N . 18122 1 581 . 1 1 57 57 VAL H H 1 7.013 0.004 . 1 18 . . . 57 VAL H . 18122 1 582 . 1 1 57 57 VAL HA H 1 4.139 0.003 . 1 2 . . . 57 VAL HA . 18122 1 583 . 1 1 57 57 VAL HB H 1 1.895 0 . 1 1 . . . 57 VAL HB . 18122 1 584 . 1 1 57 57 VAL HG11 H 1 0.579 0.003 . 2 2 . . . 57 VAL HG1 . 18122 1 585 . 1 1 57 57 VAL HG12 H 1 0.579 0.003 . 2 2 . . . 57 VAL HG1 . 18122 1 586 . 1 1 57 57 VAL HG13 H 1 0.579 0.003 . 2 2 . . . 57 VAL HG1 . 18122 1 587 . 1 1 57 57 VAL HG21 H 1 -0.053 0.003 . 2 2 . . . 57 VAL HG2 . 18122 1 588 . 1 1 57 57 VAL HG22 H 1 -0.053 0.003 . 2 2 . . . 57 VAL HG2 . 18122 1 589 . 1 1 57 57 VAL HG23 H 1 -0.053 0.003 . 2 2 . . . 57 VAL HG2 . 18122 1 590 . 1 1 57 57 VAL C C 13 175.449 0.006 . 1 3 . . . 57 VAL C . 18122 1 591 . 1 1 57 57 VAL CA C 13 61.662 0.08 . 1 5 . . . 57 VAL CA . 18122 1 592 . 1 1 57 57 VAL CB C 13 32.012 0.063 . 1 4 . . . 57 VAL CB . 18122 1 593 . 1 1 57 57 VAL CG1 C 13 21.574 0.016 . 2 2 . . . 57 VAL CG1 . 18122 1 594 . 1 1 57 57 VAL CG2 C 13 17.133 0.017 . 2 2 . . . 57 VAL CG2 . 18122 1 595 . 1 1 57 57 VAL N N 15 108.764 0.022 . 1 17 . . . 57 VAL N . 18122 1 596 . 1 1 58 58 ILE H H 1 6.928 0.005 . 1 18 . . . 58 ILE H . 18122 1 597 . 1 1 58 58 ILE HA H 1 3.406 0.002 . 1 2 . . . 58 ILE HA . 18122 1 598 . 1 1 58 58 ILE HB H 1 1.763 0.002 . 1 2 . . . 58 ILE HB . 18122 1 599 . 1 1 58 58 ILE HG12 H 1 1.314 0.011 . 2 2 . . . 58 ILE HG12 . 18122 1 600 . 1 1 58 58 ILE HG21 H 1 0.887 0.003 . 1 2 . . . 58 ILE HG2 . 18122 1 601 . 1 1 58 58 ILE HG22 H 1 0.887 0.003 . 1 2 . . . 58 ILE HG2 . 18122 1 602 . 1 1 58 58 ILE HG23 H 1 0.887 0.003 . 1 2 . . . 58 ILE HG2 . 18122 1 603 . 1 1 58 58 ILE HD11 H 1 0.841 0.003 . 1 2 . . . 58 ILE HD1 . 18122 1 604 . 1 1 58 58 ILE HD12 H 1 0.841 0.003 . 1 2 . . . 58 ILE HD1 . 18122 1 605 . 1 1 58 58 ILE HD13 H 1 0.841 0.003 . 1 2 . . . 58 ILE HD1 . 18122 1 606 . 1 1 58 58 ILE C C 13 177.576 0.002 . 1 3 . . . 58 ILE C . 18122 1 607 . 1 1 58 58 ILE CA C 13 63.013 0.052 . 1 5 . . . 58 ILE CA . 18122 1 608 . 1 1 58 58 ILE CB C 13 36.656 0.017 . 1 5 . . . 58 ILE CB . 18122 1 609 . 1 1 58 58 ILE CG1 C 13 28.716 0.039 . 1 2 . . . 58 ILE CG1 . 18122 1 610 . 1 1 58 58 ILE CG2 C 13 17.503 0.008 . 1 2 . . . 58 ILE CG2 . 18122 1 611 . 1 1 58 58 ILE CD1 C 13 12.043 0.026 . 1 2 . . . 58 ILE CD1 . 18122 1 612 . 1 1 58 58 ILE N N 15 120.435 0.021 . 1 18 . . . 58 ILE N . 18122 1 613 . 1 1 59 59 GLY H H 1 9.117 0.003 . 1 19 . . . 59 GLY H . 18122 1 614 . 1 1 59 59 GLY HA2 H 1 4.336 0.01 . 2 3 . . . 59 GLY HA2 . 18122 1 615 . 1 1 59 59 GLY HA3 H 1 3.668 0.004 . 2 3 . . . 59 GLY HA3 . 18122 1 616 . 1 1 59 59 GLY C C 13 174.621 0.005 . 1 5 . . . 59 GLY C . 18122 1 617 . 1 1 59 59 GLY CA C 13 44.901 0.05 . 1 6 . . . 59 GLY CA . 18122 1 618 . 1 1 59 59 GLY N N 15 116.169 0.015 . 1 19 . . . 59 GLY N . 18122 1 619 . 1 1 60 60 LYS H H 1 7.848 0.004 . 1 11 . . . 60 LYS H . 18122 1 620 . 1 1 60 60 LYS HA H 1 4.464 0.003 . 1 2 . . . 60 LYS HA . 18122 1 621 . 1 1 60 60 LYS HB2 H 1 1.893 0 . 2 1 . . . 60 LYS HB2 . 18122 1 622 . 1 1 60 60 LYS HB3 H 1 1.674 0 . 2 1 . . . 60 LYS HB3 . 18122 1 623 . 1 1 60 60 LYS HG2 H 1 1.335 0 . 2 1 . . . 60 LYS HG2 . 18122 1 624 . 1 1 60 60 LYS HG3 H 1 1.25 0 . 2 1 . . . 60 LYS HG3 . 18122 1 625 . 1 1 60 60 LYS HD2 H 1 1.531 0 . 2 1 . . . 60 LYS HD2 . 18122 1 626 . 1 1 60 60 LYS HE2 H 1 2.971 0.003 . 2 2 . . . 60 LYS HE2 . 18122 1 627 . 1 1 60 60 LYS C C 13 174.916 0.005 . 1 3 . . . 60 LYS C . 18122 1 628 . 1 1 60 60 LYS CA C 13 54.835 0.04 . 1 5 . . . 60 LYS CA . 18122 1 629 . 1 1 60 60 LYS CB C 13 33.645 0.021 . 1 4 . . . 60 LYS CB . 18122 1 630 . 1 1 60 60 LYS CG C 13 25.793 0 . 1 1 . . . 60 LYS CG . 18122 1 631 . 1 1 60 60 LYS CD C 13 28.807 0 . 1 1 . . . 60 LYS CD . 18122 1 632 . 1 1 60 60 LYS CE C 13 42.353 0 . 1 1 . . . 60 LYS CE . 18122 1 633 . 1 1 60 60 LYS N N 15 119.121 0.017 . 1 11 . . . 60 LYS N . 18122 1 634 . 1 1 60 60 LYS NZ N 15 32.145 0 . 1 1 . . . 60 LYS NZ . 18122 1 635 . 1 1 61 61 ASN H H 1 9.613 0.003 . 1 22 . . . 61 ASN H . 18122 1 636 . 1 1 61 61 ASN HA H 1 4.829 0 . 1 1 . . . 61 ASN HA . 18122 1 637 . 1 1 61 61 ASN HB2 H 1 2.702 0.008 . 2 2 . . . 61 ASN HB2 . 18122 1 638 . 1 1 61 61 ASN HB3 H 1 2.545 0.006 . 2 2 . . . 61 ASN HB3 . 18122 1 639 . 1 1 61 61 ASN C C 13 176.655 0.005 . 1 3 . . . 61 ASN C . 18122 1 640 . 1 1 61 61 ASN CA C 13 54.852 0.041 . 1 4 . . . 61 ASN CA . 18122 1 641 . 1 1 61 61 ASN CB C 13 41.441 0.063 . 1 4 . . . 61 ASN CB . 18122 1 642 . 1 1 61 61 ASN CG C 13 176.666 0.016 . 1 2 . . . 61 ASN CG . 18122 1 643 . 1 1 61 61 ASN N N 15 119.706 0.017 . 1 22 . . . 61 ASN N . 18122 1 644 . 1 1 62 62 PHE H H 1 9.447 0.004 . 1 15 . . . 62 PHE H . 18122 1 645 . 1 1 62 62 PHE HA H 1 3.606 0 . 1 1 . . . 62 PHE HA . 18122 1 646 . 1 1 62 62 PHE HB2 H 1 2.678 0.001 . 2 2 . . . 62 PHE HB2 . 18122 1 647 . 1 1 62 62 PHE HB3 H 1 1.841 0.008 . 2 2 . . . 62 PHE HB3 . 18122 1 648 . 1 1 62 62 PHE HD1 H 1 6.963 0 . 3 1 . . . 62 PHE HD1 . 18122 1 649 . 1 1 62 62 PHE C C 13 173.374 0.005 . 1 3 . . . 62 PHE C . 18122 1 650 . 1 1 62 62 PHE CA C 13 62.458 0.025 . 1 4 . . . 62 PHE CA . 18122 1 651 . 1 1 62 62 PHE CB C 13 40.746 0.065 . 1 5 . . . 62 PHE CB . 18122 1 652 . 1 1 62 62 PHE CG C 13 135.771 0.003 . 1 2 . . . 62 PHE CG . 18122 1 653 . 1 1 62 62 PHE N N 15 130.502 0.026 . 1 15 . . . 62 PHE N . 18122 1 654 . 1 1 63 63 PHE H H 1 6.275 0.006 . 1 15 . . . 63 PHE H . 18122 1 655 . 1 1 63 63 PHE HA H 1 3.416 0.006 . 1 2 . . . 63 PHE HA . 18122 1 656 . 1 1 63 63 PHE HB2 H 1 2.162 0.003 . 2 2 . . . 63 PHE HB2 . 18122 1 657 . 1 1 63 63 PHE HD1 H 1 7.289 0.004 . 3 2 . . . 63 PHE HD1 . 18122 1 658 . 1 1 63 63 PHE HE1 H 1 7.3 0 . 3 1 . . . 63 PHE HE1 . 18122 1 659 . 1 1 63 63 PHE C C 13 175.594 0.008 . 1 3 . . . 63 PHE C . 18122 1 660 . 1 1 63 63 PHE CA C 13 59.703 0.059 . 1 5 . . . 63 PHE CA . 18122 1 661 . 1 1 63 63 PHE CB C 13 39.182 0.049 . 1 6 . . . 63 PHE CB . 18122 1 662 . 1 1 63 63 PHE CG C 13 140.622 0 . 1 1 . . . 63 PHE CG . 18122 1 663 . 1 1 63 63 PHE CD1 C 13 132.117 0 . 3 1 . . . 63 PHE CD1 . 18122 1 664 . 1 1 63 63 PHE N N 15 112.87 0.03 . 1 15 . . . 63 PHE N . 18122 1 665 . 1 1 64 64 LYS H H 1 7.945 0.004 . 1 14 . . . 64 LYS H . 18122 1 666 . 1 1 64 64 LYS HA H 1 4.186 0.003 . 1 2 . . . 64 LYS HA . 18122 1 667 . 1 1 64 64 LYS HB2 H 1 1.714 0.001 . 2 2 . . . 64 LYS HB2 . 18122 1 668 . 1 1 64 64 LYS HB3 H 1 1.392 0.003 . 2 2 . . . 64 LYS HB3 . 18122 1 669 . 1 1 64 64 LYS HG2 H 1 1.285 0.004 . 2 2 . . . 64 LYS HG2 . 18122 1 670 . 1 1 64 64 LYS HG3 H 1 1.208 0.008 . 2 2 . . . 64 LYS HG3 . 18122 1 671 . 1 1 64 64 LYS HD2 H 1 1.505 0.004 . 2 2 . . . 64 LYS HD2 . 18122 1 672 . 1 1 64 64 LYS HD3 H 1 1.442 0.002 . 2 2 . . . 64 LYS HD3 . 18122 1 673 . 1 1 64 64 LYS HE2 H 1 2.89 0.006 . 2 3 . . . 64 LYS HE2 . 18122 1 674 . 1 1 64 64 LYS HE3 H 1 2.764 0.008 . 2 3 . . . 64 LYS HE3 . 18122 1 675 . 1 1 64 64 LYS C C 13 176.871 0.013 . 1 3 . . . 64 LYS C . 18122 1 676 . 1 1 64 64 LYS CA C 13 55.779 0.057 . 1 5 . . . 64 LYS CA . 18122 1 677 . 1 1 64 64 LYS CB C 13 33.608 0.03 . 1 6 . . . 64 LYS CB . 18122 1 678 . 1 1 64 64 LYS CG C 13 24.627 0.005 . 1 3 . . . 64 LYS CG . 18122 1 679 . 1 1 64 64 LYS CD C 13 28.388 0.004 . 1 3 . . . 64 LYS CD . 18122 1 680 . 1 1 64 64 LYS CE C 13 42.019 0.028 . 1 3 . . . 64 LYS CE . 18122 1 681 . 1 1 64 64 LYS N N 15 111.371 0.053 . 1 14 . . . 64 LYS N . 18122 1 682 . 1 1 64 64 LYS NZ N 15 32.938 0.005 . 1 2 . . . 64 LYS NZ . 18122 1 683 . 1 1 65 65 ASP H H 1 7.385 0.006 . 1 23 . . . 65 ASP H . 18122 1 684 . 1 1 65 65 ASP HA H 1 4.751 0 . 1 1 . . . 65 ASP HA . 18122 1 685 . 1 1 65 65 ASP HB2 H 1 2.85 0.004 . 2 3 . . . 65 ASP HB2 . 18122 1 686 . 1 1 65 65 ASP C C 13 175.968 0.009 . 1 3 . . . 65 ASP C . 18122 1 687 . 1 1 65 65 ASP CA C 13 55.539 0.07 . 1 3 . . . 65 ASP CA . 18122 1 688 . 1 1 65 65 ASP CB C 13 43.473 0.03 . 1 5 . . . 65 ASP CB . 18122 1 689 . 1 1 65 65 ASP CG C 13 178.736 0.006 . 1 2 . . . 65 ASP CG . 18122 1 690 . 1 1 65 65 ASP N N 15 114.546 0.018 . 1 23 . . . 65 ASP N . 18122 1 691 . 1 1 66 66 VAL H H 1 7.002 0.004 . 1 15 . . . 66 VAL H . 18122 1 692 . 1 1 66 66 VAL HA H 1 3.691 0.003 . 1 2 . . . 66 VAL HA . 18122 1 693 . 1 1 66 66 VAL HB H 1 1.588 0 . 1 1 . . . 66 VAL HB . 18122 1 694 . 1 1 66 66 VAL HG11 H 1 0.782 0.002 . 2 2 . . . 66 VAL HG1 . 18122 1 695 . 1 1 66 66 VAL HG12 H 1 0.782 0.002 . 2 2 . . . 66 VAL HG1 . 18122 1 696 . 1 1 66 66 VAL HG13 H 1 0.782 0.002 . 2 2 . . . 66 VAL HG1 . 18122 1 697 . 1 1 66 66 VAL HG21 H 1 0.737 0 . 2 1 . . . 66 VAL HG2 . 18122 1 698 . 1 1 66 66 VAL HG22 H 1 0.737 0 . 2 1 . . . 66 VAL HG2 . 18122 1 699 . 1 1 66 66 VAL HG23 H 1 0.737 0 . 2 1 . . . 66 VAL HG2 . 18122 1 700 . 1 1 66 66 VAL C C 13 174.438 0.007 . 1 3 . . . 66 VAL C . 18122 1 701 . 1 1 66 66 VAL CA C 13 64.741 0.039 . 1 5 . . . 66 VAL CA . 18122 1 702 . 1 1 66 66 VAL CB C 13 33.579 0.055 . 1 3 . . . 66 VAL CB . 18122 1 703 . 1 1 66 66 VAL CG1 C 13 22.588 0.006 . 2 2 . . . 66 VAL CG1 . 18122 1 704 . 1 1 66 66 VAL CG2 C 13 21.258 0 . 2 1 . . . 66 VAL CG2 . 18122 1 705 . 1 1 66 66 VAL N N 15 118.441 0.017 . 1 14 . . . 66 VAL N . 18122 1 706 . 1 1 67 67 ALA H H 1 7.919 0.005 . 1 17 . . . 67 ALA H . 18122 1 707 . 1 1 67 67 ALA C C 13 174.446 0 . 1 1 . . . 67 ALA C . 18122 1 708 . 1 1 67 67 ALA CA C 13 48.522 0 . 1 1 . . . 67 ALA CA . 18122 1 709 . 1 1 67 67 ALA CB C 13 19.004 0 . 1 1 . . . 67 ALA CB . 18122 1 710 . 1 1 67 67 ALA N N 15 119.021 0.018 . 1 17 . . . 67 ALA N . 18122 1 711 . 1 1 68 68 PRO HA H 1 4.329 0.003 . 1 2 . . . 68 PRO HA . 18122 1 712 . 1 1 68 68 PRO HB2 H 1 1.864 0 . 2 1 . . . 68 PRO HB2 . 18122 1 713 . 1 1 68 68 PRO HB3 H 1 1.733 0 . 2 1 . . . 68 PRO HB3 . 18122 1 714 . 1 1 68 68 PRO HG2 H 1 1.101 0 . 2 1 . . . 68 PRO HG2 . 18122 1 715 . 1 1 68 68 PRO HG3 H 1 1.037 0 . 2 1 . . . 68 PRO HG3 . 18122 1 716 . 1 1 68 68 PRO HD2 H 1 3.32 0.009 . 2 2 . . . 68 PRO HD2 . 18122 1 717 . 1 1 68 68 PRO HD3 H 1 2.713 0.006 . 2 2 . . . 68 PRO HD3 . 18122 1 718 . 1 1 68 68 PRO C C 13 178.567 0 . 1 2 . . . 68 PRO C . 18122 1 719 . 1 1 68 68 PRO CA C 13 64.558 0.035 . 1 4 . . . 68 PRO CA . 18122 1 720 . 1 1 68 68 PRO CB C 13 30.73 0.071 . 1 3 . . . 68 PRO CB . 18122 1 721 . 1 1 68 68 PRO CG C 13 26.773 0 . 1 1 . . . 68 PRO CG . 18122 1 722 . 1 1 68 68 PRO CD C 13 50.406 0.007 . 1 3 . . . 68 PRO CD . 18122 1 723 . 1 1 69 69 CYS H H 1 8.504 0.004 . 1 21 . . . 69 CYS H . 18122 1 724 . 1 1 69 69 CYS HA H 1 4.895 0 . 1 1 . . . 69 CYS HA . 18122 1 725 . 1 1 69 69 CYS HB2 H 1 3.876 0.001 . 2 2 . . . 69 CYS HB2 . 18122 1 726 . 1 1 69 69 CYS C C 13 175.715 0.005 . 1 3 . . . 69 CYS C . 18122 1 727 . 1 1 69 69 CYS CA C 13 60.249 0.045 . 1 4 . . . 69 CYS CA . 18122 1 728 . 1 1 69 69 CYS CB C 13 32.216 0.029 . 1 6 . . . 69 CYS CB . 18122 1 729 . 1 1 69 69 CYS N N 15 118.049 0.019 . 1 21 . . . 69 CYS N . 18122 1 730 . 1 1 70 70 THR H H 1 8.307 0.005 . 1 15 . . . 70 THR H . 18122 1 731 . 1 1 70 70 THR HA H 1 4.195 0.005 . 1 2 . . . 70 THR HA . 18122 1 732 . 1 1 70 70 THR HB H 1 3.355 0.005 . 1 2 . . . 70 THR HB . 18122 1 733 . 1 1 70 70 THR HG21 H 1 0.578 0 . 1 1 . . . 70 THR HG2 . 18122 1 734 . 1 1 70 70 THR HG22 H 1 0.578 0 . 1 1 . . . 70 THR HG2 . 18122 1 735 . 1 1 70 70 THR HG23 H 1 0.578 0 . 1 1 . . . 70 THR HG2 . 18122 1 736 . 1 1 70 70 THR C C 13 173.881 0.005 . 1 3 . . . 70 THR C . 18122 1 737 . 1 1 70 70 THR CA C 13 63.381 0.044 . 1 5 . . . 70 THR CA . 18122 1 738 . 1 1 70 70 THR CB C 13 68.297 0.057 . 1 5 . . . 70 THR CB . 18122 1 739 . 1 1 70 70 THR CG2 C 13 23.259 0 . 1 1 . . . 70 THR CG2 . 18122 1 740 . 1 1 70 70 THR N N 15 116.062 0.014 . 1 15 . . . 70 THR N . 18122 1 741 . 1 1 71 71 ASP H H 1 7.602 0.004 . 1 16 . . . 71 ASP H . 18122 1 742 . 1 1 71 71 ASP HA H 1 4.719 0 . 1 1 . . . 71 ASP HA . 18122 1 743 . 1 1 71 71 ASP HB2 H 1 3.132 0.006 . 2 3 . . . 71 ASP HB2 . 18122 1 744 . 1 1 71 71 ASP HB3 H 1 2.564 0.005 . 2 3 . . . 71 ASP HB3 . 18122 1 745 . 1 1 71 71 ASP C C 13 173.506 0.004 . 1 3 . . . 71 ASP C . 18122 1 746 . 1 1 71 71 ASP CA C 13 53.539 0.036 . 1 4 . . . 71 ASP CA . 18122 1 747 . 1 1 71 71 ASP CB C 13 37.902 0.059 . 1 6 . . . 71 ASP CB . 18122 1 748 . 1 1 71 71 ASP CG C 13 179.438 0.004 . 1 3 . . . 71 ASP CG . 18122 1 749 . 1 1 71 71 ASP N N 15 124.367 0.023 . 1 16 . . . 71 ASP N . 18122 1 750 . 1 1 72 72 SER H H 1 8.389 0.006 . 1 16 . . . 72 SER H . 18122 1 751 . 1 1 72 72 SER C C 13 174.219 0 . 1 1 . . . 72 SER C . 18122 1 752 . 1 1 72 72 SER CA C 13 55.455 0 . 1 1 . . . 72 SER CA . 18122 1 753 . 1 1 72 72 SER CB C 13 65.219 0 . 1 1 . . . 72 SER CB . 18122 1 754 . 1 1 72 72 SER N N 15 119.967 0.033 . 1 15 . . . 72 SER N . 18122 1 755 . 1 1 73 73 PRO HA H 1 4.305 0.006 . 1 2 . . . 73 PRO HA . 18122 1 756 . 1 1 73 73 PRO HB2 H 1 2.458 0.004 . 2 2 . . . 73 PRO HB2 . 18122 1 757 . 1 1 73 73 PRO HB3 H 1 1.976 0 . 2 1 . . . 73 PRO HB3 . 18122 1 758 . 1 1 73 73 PRO HG2 H 1 2.265 0.001 . 2 2 . . . 73 PRO HG2 . 18122 1 759 . 1 1 73 73 PRO HG3 H 1 2.051 0.005 . 2 2 . . . 73 PRO HG3 . 18122 1 760 . 1 1 73 73 PRO HD2 H 1 4.074 0 . 2 1 . . . 73 PRO HD2 . 18122 1 761 . 1 1 73 73 PRO HD3 H 1 4.005 0.001 . 2 2 . . . 73 PRO HD3 . 18122 1 762 . 1 1 73 73 PRO C C 13 177.824 0.004 . 1 2 . . . 73 PRO C . 18122 1 763 . 1 1 73 73 PRO CA C 13 65.245 0.046 . 1 4 . . . 73 PRO CA . 18122 1 764 . 1 1 73 73 PRO CB C 13 32.201 0.04 . 1 4 . . . 73 PRO CB . 18122 1 765 . 1 1 73 73 PRO CG C 13 27.872 0.008 . 1 3 . . . 73 PRO CG . 18122 1 766 . 1 1 73 73 PRO CD C 13 51.124 0.013 . 1 2 . . . 73 PRO CD . 18122 1 767 . 1 1 74 74 GLU H H 1 8.503 0.003 . 1 21 . . . 74 GLU H . 18122 1 768 . 1 1 74 74 GLU HA H 1 3.967 0.002 . 1 2 . . . 74 GLU HA . 18122 1 769 . 1 1 74 74 GLU HB2 H 1 2.22 0 . 2 1 . . . 74 GLU HB2 . 18122 1 770 . 1 1 74 74 GLU HB3 H 1 2.144 0.001 . 2 2 . . . 74 GLU HB3 . 18122 1 771 . 1 1 74 74 GLU HG2 H 1 2.52 0.003 . 2 2 . . . 74 GLU HG2 . 18122 1 772 . 1 1 74 74 GLU HG3 H 1 2.367 0.005 . 2 3 . . . 74 GLU HG3 . 18122 1 773 . 1 1 74 74 GLU C C 13 174.09 0.006 . 1 3 . . . 74 GLU C . 18122 1 774 . 1 1 74 74 GLU CA C 13 58.428 0.042 . 1 5 . . . 74 GLU CA . 18122 1 775 . 1 1 74 74 GLU CB C 13 29.962 0.018 . 1 5 . . . 74 GLU CB . 18122 1 776 . 1 1 74 74 GLU CG C 13 37.023 0.007 . 1 2 . . . 74 GLU CG . 18122 1 777 . 1 1 74 74 GLU CD C 13 183.88 0.004 . 1 3 . . . 74 GLU CD . 18122 1 778 . 1 1 74 74 GLU N N 15 113.186 0.024 . 1 21 . . . 74 GLU N . 18122 1 779 . 1 1 75 75 PHE H H 1 7.599 0.005 . 1 19 . . . 75 PHE H . 18122 1 780 . 1 1 75 75 PHE HA H 1 4.814 0 . 1 1 . . . 75 PHE HA . 18122 1 781 . 1 1 75 75 PHE HB2 H 1 4.292 0.007 . 2 2 . . . 75 PHE HB2 . 18122 1 782 . 1 1 75 75 PHE HB3 H 1 2.413 0.003 . 2 2 . . . 75 PHE HB3 . 18122 1 783 . 1 1 75 75 PHE C C 13 175.697 0.004 . 1 3 . . . 75 PHE C . 18122 1 784 . 1 1 75 75 PHE CA C 13 56.987 0.082 . 1 4 . . . 75 PHE CA . 18122 1 785 . 1 1 75 75 PHE CB C 13 39.42 0.028 . 1 4 . . . 75 PHE CB . 18122 1 786 . 1 1 75 75 PHE CG C 13 141.469 0.004 . 1 2 . . . 75 PHE CG . 18122 1 787 . 1 1 75 75 PHE N N 15 117.849 0.022 . 1 18 . . . 75 PHE N . 18122 1 788 . 1 1 76 76 TYR H H 1 8.73 0.004 . 1 15 . . . 76 TYR H . 18122 1 789 . 1 1 76 76 TYR HA H 1 4.06 0 . 1 1 . . . 76 TYR HA . 18122 1 790 . 1 1 76 76 TYR HB2 H 1 3.415 0.009 . 2 3 . . . 76 TYR HB2 . 18122 1 791 . 1 1 76 76 TYR HB3 H 1 3.074 0.008 . 2 2 . . . 76 TYR HB3 . 18122 1 792 . 1 1 76 76 TYR HD1 H 1 6.072 0.011 . 3 4 . . . 76 TYR HD1 . 18122 1 793 . 1 1 76 76 TYR HE1 H 1 6.46 0.009 . 3 5 . . . 76 TYR HE1 . 18122 1 794 . 1 1 76 76 TYR C C 13 176.913 0.012 . 1 3 . . . 76 TYR C . 18122 1 795 . 1 1 76 76 TYR CA C 13 59.587 0.065 . 1 4 . . . 76 TYR CA . 18122 1 796 . 1 1 76 76 TYR CB C 13 38.584 0.058 . 1 6 . . . 76 TYR CB . 18122 1 797 . 1 1 76 76 TYR CG C 13 127.775 0.003 . 1 2 . . . 76 TYR CG . 18122 1 798 . 1 1 76 76 TYR CD1 C 13 132.531 0.009 . 3 3 . . . 76 TYR CD1 . 18122 1 799 . 1 1 76 76 TYR CE1 C 13 117.128 0.008 . 3 3 . . . 76 TYR CE1 . 18122 1 800 . 1 1 76 76 TYR CZ C 13 157.087 0 . 1 1 . . . 76 TYR CZ . 18122 1 801 . 1 1 76 76 TYR N N 15 123.299 0.026 . 1 15 . . . 76 TYR N . 18122 1 802 . 1 1 77 77 GLY H H 1 8.902 0.005 . 1 13 . . . 77 GLY H . 18122 1 803 . 1 1 77 77 GLY HA2 H 1 4.067 0.003 . 2 3 . . . 77 GLY HA2 . 18122 1 804 . 1 1 77 77 GLY HA3 H 1 3.458 0.005 . 2 3 . . . 77 GLY HA3 . 18122 1 805 . 1 1 77 77 GLY C C 13 176.628 0.01 . 1 5 . . . 77 GLY C . 18122 1 806 . 1 1 77 77 GLY CA C 13 48.032 0.035 . 1 6 . . . 77 GLY CA . 18122 1 807 . 1 1 77 77 GLY N N 15 104.088 0.027 . 1 13 . . . 77 GLY N . 18122 1 808 . 1 1 78 78 LYS H H 1 6.551 0.005 . 1 11 . . . 78 LYS H . 18122 1 809 . 1 1 78 78 LYS HA H 1 4.075 0 . 1 1 . . . 78 LYS HA . 18122 1 810 . 1 1 78 78 LYS HB2 H 1 1.771 0 . 2 1 . . . 78 LYS HB2 . 18122 1 811 . 1 1 78 78 LYS HB3 H 1 1.645 0 . 2 1 . . . 78 LYS HB3 . 18122 1 812 . 1 1 78 78 LYS HG2 H 1 1.358 0 . 2 1 . . . 78 LYS HG2 . 18122 1 813 . 1 1 78 78 LYS HG3 H 1 1.358 0 . 2 1 . . . 78 LYS HG3 . 18122 1 814 . 1 1 78 78 LYS HD2 H 1 1.527 0 . 2 1 . . . 78 LYS HD2 . 18122 1 815 . 1 1 78 78 LYS HE2 H 1 3.18 0.025 . 2 2 . . . 78 LYS HE2 . 18122 1 816 . 1 1 78 78 LYS HE3 H 1 2.849 0.008 . 2 2 . . . 78 LYS HE3 . 18122 1 817 . 1 1 78 78 LYS C C 13 179.414 0.003 . 1 3 . . . 78 LYS C . 18122 1 818 . 1 1 78 78 LYS CA C 13 58.401 0.041 . 1 4 . . . 78 LYS CA . 18122 1 819 . 1 1 78 78 LYS CB C 13 32.496 0.03 . 1 4 . . . 78 LYS CB . 18122 1 820 . 1 1 78 78 LYS CG C 13 25.299 0 . 1 1 . . . 78 LYS CG . 18122 1 821 . 1 1 78 78 LYS CD C 13 28.863 0 . 1 1 . . . 78 LYS CD . 18122 1 822 . 1 1 78 78 LYS CE C 13 42.142 0 . 1 1 . . . 78 LYS CE . 18122 1 823 . 1 1 78 78 LYS N N 15 120.602 0.017 . 1 11 . . . 78 LYS N . 18122 1 824 . 1 1 78 78 LYS NZ N 15 32.164 0.005 . 1 2 . . . 78 LYS NZ . 18122 1 825 . 1 1 79 79 PHE H H 1 8.216 0.005 . 1 23 . . . 79 PHE H . 18122 1 826 . 1 1 79 79 PHE HA H 1 4.077 0 . 1 1 . . . 79 PHE HA . 18122 1 827 . 1 1 79 79 PHE HB2 H 1 3.33 0.018 . 2 2 . . . 79 PHE HB2 . 18122 1 828 . 1 1 79 79 PHE HB3 H 1 3.08 0.029 . 2 2 . . . 79 PHE HB3 . 18122 1 829 . 1 1 79 79 PHE HD1 H 1 6.971 0 . 3 1 . . . 79 PHE HD1 . 18122 1 830 . 1 1 79 79 PHE HE1 H 1 6.448 0 . 3 1 . . . 79 PHE HE1 . 18122 1 831 . 1 1 79 79 PHE C C 13 175.626 0.005 . 1 3 . . . 79 PHE C . 18122 1 832 . 1 1 79 79 PHE CA C 13 61.655 0.023 . 1 4 . . . 79 PHE CA . 18122 1 833 . 1 1 79 79 PHE CB C 13 38.886 0.046 . 1 6 . . . 79 PHE CB . 18122 1 834 . 1 1 79 79 PHE CG C 13 139.099 0.001 . 1 2 . . . 79 PHE CG . 18122 1 835 . 1 1 79 79 PHE N N 15 122.519 0.024 . 1 23 . . . 79 PHE N . 18122 1 836 . 1 1 80 80 LYS H H 1 8.542 0.004 . 1 15 . . . 80 LYS H . 18122 1 837 . 1 1 80 80 LYS HA H 1 3.468 0.003 . 1 2 . . . 80 LYS HA . 18122 1 838 . 1 1 80 80 LYS HB2 H 1 1.482 0.006 . 2 2 . . . 80 LYS HB2 . 18122 1 839 . 1 1 80 80 LYS HG2 H 1 1.14 0 . 2 1 . . . 80 LYS HG2 . 18122 1 840 . 1 1 80 80 LYS HG3 H 1 1.077 0.006 . 2 2 . . . 80 LYS HG3 . 18122 1 841 . 1 1 80 80 LYS HD2 H 1 1.337 0 . 2 1 . . . 80 LYS HD2 . 18122 1 842 . 1 1 80 80 LYS HE2 H 1 2.59 0.009 . 2 3 . . . 80 LYS HE2 . 18122 1 843 . 1 1 80 80 LYS HE3 H 1 2.264 0.011 . 2 3 . . . 80 LYS HE3 . 18122 1 844 . 1 1 80 80 LYS C C 13 180.014 0.003 . 1 3 . . . 80 LYS C . 18122 1 845 . 1 1 80 80 LYS CA C 13 59.243 0.042 . 1 4 . . . 80 LYS CA . 18122 1 846 . 1 1 80 80 LYS CB C 13 31.72 0.024 . 1 5 . . . 80 LYS CB . 18122 1 847 . 1 1 80 80 LYS CG C 13 24.794 0.002 . 1 2 . . . 80 LYS CG . 18122 1 848 . 1 1 80 80 LYS CD C 13 28.795 0 . 1 1 . . . 80 LYS CD . 18122 1 849 . 1 1 80 80 LYS CE C 13 41.319 0.009 . 1 3 . . . 80 LYS CE . 18122 1 850 . 1 1 80 80 LYS N N 15 118.028 0.017 . 1 15 . . . 80 LYS N . 18122 1 851 . 1 1 80 80 LYS NZ N 15 32.996 0.006 . 1 2 . . . 80 LYS NZ . 18122 1 852 . 1 1 81 81 GLU H H 1 7.755 0.004 . 1 21 . . . 81 GLU H . 18122 1 853 . 1 1 81 81 GLU HA H 1 4.005 0.005 . 1 2 . . . 81 GLU HA . 18122 1 854 . 1 1 81 81 GLU HB2 H 1 2.034 0 . 2 1 . . . 81 GLU HB2 . 18122 1 855 . 1 1 81 81 GLU HG2 H 1 2.356 0.006 . 2 3 . . . 81 GLU HG2 . 18122 1 856 . 1 1 81 81 GLU HG3 H 1 2.21 0.003 . 2 3 . . . 81 GLU HG3 . 18122 1 857 . 1 1 81 81 GLU C C 13 179.071 0.005 . 1 3 . . . 81 GLU C . 18122 1 858 . 1 1 81 81 GLU CA C 13 59.034 0.051 . 1 5 . . . 81 GLU CA . 18122 1 859 . 1 1 81 81 GLU CB C 13 29.793 0.015 . 1 4 . . . 81 GLU CB . 18122 1 860 . 1 1 81 81 GLU CG C 13 36.037 0.033 . 1 3 . . . 81 GLU CG . 18122 1 861 . 1 1 81 81 GLU CD C 13 183.418 0.005 . 1 3 . . . 81 GLU CD . 18122 1 862 . 1 1 81 81 GLU N N 15 118.902 0.017 . 1 21 . . . 81 GLU N . 18122 1 863 . 1 1 82 82 GLY H H 1 7.928 0.003 . 1 17 . . . 82 GLY H . 18122 1 864 . 1 1 82 82 GLY HA2 H 1 4.124 0.005 . 2 3 . . . 82 GLY HA2 . 18122 1 865 . 1 1 82 82 GLY HA3 H 1 3.54 0.004 . 2 3 . . . 82 GLY HA3 . 18122 1 866 . 1 1 82 82 GLY C C 13 175.873 0.011 . 1 5 . . . 82 GLY C . 18122 1 867 . 1 1 82 82 GLY CA C 13 46.921 0.038 . 1 6 . . . 82 GLY CA . 18122 1 868 . 1 1 82 82 GLY N N 15 109.046 0.032 . 1 16 . . . 82 GLY N . 18122 1 869 . 1 1 83 83 VAL H H 1 8.302 0.004 . 1 11 . . . 83 VAL H . 18122 1 870 . 1 1 83 83 VAL HA H 1 3.29 0.005 . 1 2 . . . 83 VAL HA . 18122 1 871 . 1 1 83 83 VAL HB H 1 1.503 0 . 1 1 . . . 83 VAL HB . 18122 1 872 . 1 1 83 83 VAL HG11 H 1 0.654 0 . 2 1 . . . 83 VAL HG1 . 18122 1 873 . 1 1 83 83 VAL HG12 H 1 0.654 0 . 2 1 . . . 83 VAL HG1 . 18122 1 874 . 1 1 83 83 VAL HG13 H 1 0.654 0 . 2 1 . . . 83 VAL HG1 . 18122 1 875 . 1 1 83 83 VAL HG21 H 1 -0.609 0.007 . 2 2 . . . 83 VAL HG2 . 18122 1 876 . 1 1 83 83 VAL HG22 H 1 -0.609 0.007 . 2 2 . . . 83 VAL HG2 . 18122 1 877 . 1 1 83 83 VAL HG23 H 1 -0.609 0.007 . 2 2 . . . 83 VAL HG2 . 18122 1 878 . 1 1 83 83 VAL C C 13 179.493 0.01 . 1 3 . . . 83 VAL C . 18122 1 879 . 1 1 83 83 VAL CA C 13 65.875 0.034 . 1 5 . . . 83 VAL CA . 18122 1 880 . 1 1 83 83 VAL CB C 13 31.837 0.063 . 1 4 . . . 83 VAL CB . 18122 1 881 . 1 1 83 83 VAL CG1 C 13 20.49 0 . 2 1 . . . 83 VAL CG1 . 18122 1 882 . 1 1 83 83 VAL CG2 C 13 20.499 0.009 . 2 2 . . . 83 VAL CG2 . 18122 1 883 . 1 1 83 83 VAL N N 15 124.194 0.014 . 1 11 . . . 83 VAL N . 18122 1 884 . 1 1 84 84 ALA H H 1 7.636 0.005 . 1 18 . . . 84 ALA H . 18122 1 885 . 1 1 84 84 ALA HA H 1 4.074 0 . 1 1 . . . 84 ALA HA . 18122 1 886 . 1 1 84 84 ALA HB1 H 1 1.425 0.003 . 1 2 . . . 84 ALA HB . 18122 1 887 . 1 1 84 84 ALA HB2 H 1 1.425 0.003 . 1 2 . . . 84 ALA HB . 18122 1 888 . 1 1 84 84 ALA HB3 H 1 1.425 0.003 . 1 2 . . . 84 ALA HB . 18122 1 889 . 1 1 84 84 ALA C C 13 179.792 0.004 . 1 3 . . . 84 ALA C . 18122 1 890 . 1 1 84 84 ALA CA C 13 54.787 0.053 . 1 4 . . . 84 ALA CA . 18122 1 891 . 1 1 84 84 ALA CB C 13 18.358 0.019 . 1 5 . . . 84 ALA CB . 18122 1 892 . 1 1 84 84 ALA N N 15 120.39 0.026 . 1 18 . . . 84 ALA N . 18122 1 893 . 1 1 85 85 SER H H 1 8.131 0.004 . 1 14 . . . 85 SER H . 18122 1 894 . 1 1 85 85 SER HA H 1 4.387 0.001 . 1 2 . . . 85 SER HA . 18122 1 895 . 1 1 85 85 SER HB2 H 1 4.079 0.004 . 2 2 . . . 85 SER HB2 . 18122 1 896 . 1 1 85 85 SER HB3 H 1 4.012 0.005 . 2 2 . . . 85 SER HB3 . 18122 1 897 . 1 1 85 85 SER C C 13 175.835 0.006 . 1 3 . . . 85 SER C . 18122 1 898 . 1 1 85 85 SER CA C 13 59.244 0.042 . 1 5 . . . 85 SER CA . 18122 1 899 . 1 1 85 85 SER CB C 13 64.339 0.052 . 1 6 . . . 85 SER CB . 18122 1 900 . 1 1 85 85 SER N N 15 110.81 0.013 . 1 14 . . . 85 SER N . 18122 1 901 . 1 1 86 86 GLY H H 1 7.856 0.004 . 1 14 . . . 86 GLY H . 18122 1 902 . 1 1 86 86 GLY HA2 H 1 4.248 0.003 . 2 3 . . . 86 GLY HA2 . 18122 1 903 . 1 1 86 86 GLY HA3 H 1 3.982 0.01 . 2 3 . . . 86 GLY HA3 . 18122 1 904 . 1 1 86 86 GLY C C 13 173.467 0.022 . 1 5 . . . 86 GLY C . 18122 1 905 . 1 1 86 86 GLY CA C 13 45.935 0.027 . 1 6 . . . 86 GLY CA . 18122 1 906 . 1 1 86 86 GLY N N 15 110.852 0.024 . 1 14 . . . 86 GLY N . 18122 1 907 . 1 1 87 87 ASN H H 1 8.139 0.004 . 1 11 . . . 87 ASN H . 18122 1 908 . 1 1 87 87 ASN HA H 1 4.967 0 . 1 1 . . . 87 ASN HA . 18122 1 909 . 1 1 87 87 ASN HB2 H 1 2.74 0.004 . 2 2 . . . 87 ASN HB2 . 18122 1 910 . 1 1 87 87 ASN HB3 H 1 2.744 0 . 2 1 . . . 87 ASN HB3 . 18122 1 911 . 1 1 87 87 ASN C C 13 173.521 0.01 . 1 3 . . . 87 ASN C . 18122 1 912 . 1 1 87 87 ASN CA C 13 52.013 0.035 . 1 4 . . . 87 ASN CA . 18122 1 913 . 1 1 87 87 ASN CB C 13 39.741 0.038 . 1 4 . . . 87 ASN CB . 18122 1 914 . 1 1 87 87 ASN CG C 13 177.551 0.004 . 1 2 . . . 87 ASN CG . 18122 1 915 . 1 1 87 87 ASN N N 15 118.287 0.019 . 1 11 . . . 87 ASN N . 18122 1 916 . 1 1 88 88 LEU H H 1 7.997 0.003 . 1 16 . . . 88 LEU H . 18122 1 917 . 1 1 88 88 LEU HA H 1 4.404 0 . 1 1 . . . 88 LEU HA . 18122 1 918 . 1 1 88 88 LEU HB2 H 1 1.889 0.005 . 2 2 . . . 88 LEU HB2 . 18122 1 919 . 1 1 88 88 LEU HB3 H 1 1.405 0.007 . 2 2 . . . 88 LEU HB3 . 18122 1 920 . 1 1 88 88 LEU HG H 1 0.966 0.004 . 1 2 . . . 88 LEU HG . 18122 1 921 . 1 1 88 88 LEU HD11 H 1 1.04 0.001 . 2 2 . . . 88 LEU HD1 . 18122 1 922 . 1 1 88 88 LEU HD12 H 1 1.04 0.001 . 2 2 . . . 88 LEU HD1 . 18122 1 923 . 1 1 88 88 LEU HD13 H 1 1.04 0.001 . 2 2 . . . 88 LEU HD1 . 18122 1 924 . 1 1 88 88 LEU C C 13 175.16 0.004 . 1 3 . . . 88 LEU C . 18122 1 925 . 1 1 88 88 LEU CA C 13 55.391 0.029 . 1 4 . . . 88 LEU CA . 18122 1 926 . 1 1 88 88 LEU CB C 13 43.581 0.044 . 1 6 . . . 88 LEU CB . 18122 1 927 . 1 1 88 88 LEU CG C 13 27.693 0.003 . 1 2 . . . 88 LEU CG . 18122 1 928 . 1 1 88 88 LEU CD1 C 13 23.398 0 . 2 2 . . . 88 LEU CD1 . 18122 1 929 . 1 1 88 88 LEU CD2 C 13 23.398 0 . 2 1 . . . 88 LEU CD2 . 18122 1 930 . 1 1 88 88 LEU N N 15 121.965 0.014 . 1 15 . . . 88 LEU N . 18122 1 931 . 1 1 89 89 ASN H H 1 9.007 0.003 . 1 20 . . . 89 ASN H . 18122 1 932 . 1 1 89 89 ASN HA H 1 5.605 0 . 1 1 . . . 89 ASN HA . 18122 1 933 . 1 1 89 89 ASN HB2 H 1 3.339 0.004 . 2 3 . . . 89 ASN HB2 . 18122 1 934 . 1 1 89 89 ASN HB3 H 1 3.033 0.005 . 2 3 . . . 89 ASN HB3 . 18122 1 935 . 1 1 89 89 ASN C C 13 173.986 0.006 . 1 3 . . . 89 ASN C . 18122 1 936 . 1 1 89 89 ASN CA C 13 53.796 0.063 . 1 5 . . . 89 ASN CA . 18122 1 937 . 1 1 89 89 ASN CB C 13 36.391 0.013 . 1 7 . . . 89 ASN CB . 18122 1 938 . 1 1 89 89 ASN CG C 13 178.399 0.026 . 1 2 . . . 89 ASN CG . 18122 1 939 . 1 1 89 89 ASN N N 15 125.801 0.023 . 1 20 . . . 89 ASN N . 18122 1 940 . 1 1 90 90 THR H H 1 9.197 0.007 . 1 17 . . . 90 THR H . 18122 1 941 . 1 1 90 90 THR HA H 1 5.049 0 . 1 1 . . . 90 THR HA . 18122 1 942 . 1 1 90 90 THR HB H 1 4.282 0.002 . 1 2 . . . 90 THR HB . 18122 1 943 . 1 1 90 90 THR HG21 H 1 1.327 0.004 . 1 2 . . . 90 THR HG2 . 18122 1 944 . 1 1 90 90 THR HG22 H 1 1.327 0.004 . 1 2 . . . 90 THR HG2 . 18122 1 945 . 1 1 90 90 THR HG23 H 1 1.327 0.004 . 1 2 . . . 90 THR HG2 . 18122 1 946 . 1 1 90 90 THR C C 13 171.033 0.009 . 1 3 . . . 90 THR C . 18122 1 947 . 1 1 90 90 THR CA C 13 60.877 0.091 . 1 4 . . . 90 THR CA . 18122 1 948 . 1 1 90 90 THR CB C 13 69.732 0.062 . 1 5 . . . 90 THR CB . 18122 1 949 . 1 1 90 90 THR CG2 C 13 20.084 0.003 . 1 2 . . . 90 THR CG2 . 18122 1 950 . 1 1 90 90 THR N N 15 119.66 0.035 . 1 17 . . . 90 THR N . 18122 1 951 . 1 1 91 91 MET H H 1 8.394 0.004 . 1 16 . . . 91 MET H . 18122 1 952 . 1 1 91 91 MET HA H 1 6.128 0 . 1 1 . . . 91 MET HA . 18122 1 953 . 1 1 91 91 MET HB2 H 1 1.95 0.002 . 2 2 . . . 91 MET HB2 . 18122 1 954 . 1 1 91 91 MET HG2 H 1 2.478 0.003 . 2 2 . . . 91 MET HG2 . 18122 1 955 . 1 1 91 91 MET HG3 H 1 2.365 0.003 . 2 2 . . . 91 MET HG3 . 18122 1 956 . 1 1 91 91 MET C C 13 175.295 0.001 . 1 3 . . . 91 MET C . 18122 1 957 . 1 1 91 91 MET CA C 13 54.481 0.048 . 1 4 . . . 91 MET CA . 18122 1 958 . 1 1 91 91 MET CB C 13 36.969 0.029 . 1 5 . . . 91 MET CB . 18122 1 959 . 1 1 91 91 MET CG C 13 31.821 0.004 . 1 3 . . . 91 MET CG . 18122 1 960 . 1 1 91 91 MET N N 15 127.413 0.024 . 1 16 . . . 91 MET N . 18122 1 961 . 1 1 92 92 PHE H H 1 8.869 0.004 . 1 15 . . . 92 PHE H . 18122 1 962 . 1 1 92 92 PHE HA H 1 5.026 0 . 1 1 . . . 92 PHE HA . 18122 1 963 . 1 1 92 92 PHE HB2 H 1 3.514 0.001 . 2 2 . . . 92 PHE HB2 . 18122 1 964 . 1 1 92 92 PHE HB3 H 1 3.32 0.001 . 2 2 . . . 92 PHE HB3 . 18122 1 965 . 1 1 92 92 PHE HD1 H 1 7.123 0.013 . 3 2 . . . 92 PHE HD1 . 18122 1 966 . 1 1 92 92 PHE C C 13 172.663 0.006 . 1 3 . . . 92 PHE C . 18122 1 967 . 1 1 92 92 PHE CA C 13 56.525 0.026 . 1 4 . . . 92 PHE CA . 18122 1 968 . 1 1 92 92 PHE CB C 13 39.399 0.053 . 1 5 . . . 92 PHE CB . 18122 1 969 . 1 1 92 92 PHE CG C 13 137.618 0.005 . 1 2 . . . 92 PHE CG . 18122 1 970 . 1 1 92 92 PHE CD1 C 13 132.632 0 . 3 1 . . . 92 PHE CD1 . 18122 1 971 . 1 1 92 92 PHE N N 15 120.806 0.013 . 1 17 . . . 92 PHE N . 18122 1 972 . 1 1 93 93 GLU H H 1 8.833 0.002 . 1 15 . . . 93 GLU H . 18122 1 973 . 1 1 93 93 GLU HA H 1 5.333 0 . 1 1 . . . 93 GLU HA . 18122 1 974 . 1 1 93 93 GLU HB2 H 1 2.115 0.004 . 2 2 . . . 93 GLU HB2 . 18122 1 975 . 1 1 93 93 GLU HB3 H 1 2.027 0 . 2 1 . . . 93 GLU HB3 . 18122 1 976 . 1 1 93 93 GLU HG2 H 1 2.368 0.003 . 2 3 . . . 93 GLU HG2 . 18122 1 977 . 1 1 93 93 GLU HG3 H 1 2.194 0.003 . 2 3 . . . 93 GLU HG3 . 18122 1 978 . 1 1 93 93 GLU C C 13 175.611 0.003 . 1 3 . . . 93 GLU C . 18122 1 979 . 1 1 93 93 GLU CA C 13 55.422 0.038 . 1 4 . . . 93 GLU CA . 18122 1 980 . 1 1 93 93 GLU CB C 13 32.301 0.04 . 1 5 . . . 93 GLU CB . 18122 1 981 . 1 1 93 93 GLU CG C 13 37.713 0.006 . 1 3 . . . 93 GLU CG . 18122 1 982 . 1 1 93 93 GLU CD C 13 183.193 0.004 . 1 3 . . . 93 GLU CD . 18122 1 983 . 1 1 93 93 GLU N N 15 119.154 0.018 . 1 15 . . . 93 GLU N . 18122 1 984 . 1 1 94 94 TYR H H 1 9.343 0.005 . 1 19 . . . 94 TYR H . 18122 1 985 . 1 1 94 94 TYR HA H 1 4.711 0 . 1 1 . . . 94 TYR HA . 18122 1 986 . 1 1 94 94 TYR HB2 H 1 3.03 0.003 . 2 2 . . . 94 TYR HB2 . 18122 1 987 . 1 1 94 94 TYR HB3 H 1 2.572 0.009 . 2 2 . . . 94 TYR HB3 . 18122 1 988 . 1 1 94 94 TYR HD1 H 1 7.615 0 . 3 1 . . . 94 TYR HD1 . 18122 1 989 . 1 1 94 94 TYR HE1 H 1 7.067 0 . 3 1 . . . 94 TYR HE1 . 18122 1 990 . 1 1 94 94 TYR C C 13 173.04 0.004 . 1 3 . . . 94 TYR C . 18122 1 991 . 1 1 94 94 TYR CA C 13 58.648 0.053 . 1 4 . . . 94 TYR CA . 18122 1 992 . 1 1 94 94 TYR CB C 13 45.865 0.038 . 1 5 . . . 94 TYR CB . 18122 1 993 . 1 1 94 94 TYR CG C 13 132.506 0.001 . 1 2 . . . 94 TYR CG . 18122 1 994 . 1 1 94 94 TYR CZ C 13 158.271 0 . 1 1 . . . 94 TYR CZ . 18122 1 995 . 1 1 94 94 TYR N N 15 125.495 0.016 . 1 18 . . . 94 TYR N . 18122 1 996 . 1 1 95 95 THR H H 1 7.476 0.002 . 1 15 . . . 95 THR H . 18122 1 997 . 1 1 95 95 THR HA H 1 4.925 0 . 1 1 . . . 95 THR HA . 18122 1 998 . 1 1 95 95 THR HB H 1 3.822 0.006 . 1 2 . . . 95 THR HB . 18122 1 999 . 1 1 95 95 THR HG21 H 1 0.944 0.002 . 1 2 . . . 95 THR HG2 . 18122 1 1000 . 1 1 95 95 THR HG22 H 1 0.944 0.002 . 1 2 . . . 95 THR HG2 . 18122 1 1001 . 1 1 95 95 THR HG23 H 1 0.944 0.002 . 1 2 . . . 95 THR HG2 . 18122 1 1002 . 1 1 95 95 THR C C 13 173.481 0.008 . 1 3 . . . 95 THR C . 18122 1 1003 . 1 1 95 95 THR CA C 13 62.086 0.044 . 1 4 . . . 95 THR CA . 18122 1 1004 . 1 1 95 95 THR CB C 13 69.851 0.042 . 1 5 . . . 95 THR CB . 18122 1 1005 . 1 1 95 95 THR CG2 C 13 21.438 0.004 . 1 2 . . . 95 THR CG2 . 18122 1 1006 . 1 1 95 95 THR N N 15 117.624 0.018 . 1 15 . . . 95 THR N . 18122 1 1007 . 1 1 96 96 PHE H H 1 8.873 0.004 . 1 18 . . . 96 PHE H . 18122 1 1008 . 1 1 96 96 PHE HA H 1 5.563 0 . 1 1 . . . 96 PHE HA . 18122 1 1009 . 1 1 96 96 PHE HB2 H 1 3.612 0.01 . 2 3 . . . 96 PHE HB2 . 18122 1 1010 . 1 1 96 96 PHE HB3 H 1 3.267 0.003 . 2 3 . . . 96 PHE HB3 . 18122 1 1011 . 1 1 96 96 PHE HD1 H 1 7.168 0.011 . 3 2 . . . 96 PHE HD1 . 18122 1 1012 . 1 1 96 96 PHE HE1 H 1 6.87 0 . 3 1 . . . 96 PHE HE1 . 18122 1 1013 . 1 1 96 96 PHE C C 13 176.6 0.003 . 1 3 . . . 96 PHE C . 18122 1 1014 . 1 1 96 96 PHE CA C 13 52.644 0.018 . 1 4 . . . 96 PHE CA . 18122 1 1015 . 1 1 96 96 PHE CB C 13 38.09 0.039 . 1 8 . . . 96 PHE CB . 18122 1 1016 . 1 1 96 96 PHE CG C 13 139.747 0.003 . 1 2 . . . 96 PHE CG . 18122 1 1017 . 1 1 96 96 PHE CD1 C 13 131.085 0 . 3 1 . . . 96 PHE CD1 . 18122 1 1018 . 1 1 96 96 PHE N N 15 126.675 0.024 . 1 16 . . . 96 PHE N . 18122 1 1019 . 1 1 97 97 ASP H H 1 7.801 0.005 . 1 15 . . . 97 ASP H . 18122 1 1020 . 1 1 97 97 ASP HA H 1 4.483 0 . 1 1 . . . 97 ASP HA . 18122 1 1021 . 1 1 97 97 ASP HB2 H 1 3.173 0.002 . 2 3 . . . 97 ASP HB2 . 18122 1 1022 . 1 1 97 97 ASP HB3 H 1 2.203 0.004 . 2 3 . . . 97 ASP HB3 . 18122 1 1023 . 1 1 97 97 ASP C C 13 173.922 0.004 . 1 3 . . . 97 ASP C . 18122 1 1024 . 1 1 97 97 ASP CA C 13 53.181 0.068 . 1 4 . . . 97 ASP CA . 18122 1 1025 . 1 1 97 97 ASP CB C 13 40.915 0.038 . 1 6 . . . 97 ASP CB . 18122 1 1026 . 1 1 97 97 ASP CG C 13 179.964 0.005 . 1 2 . . . 97 ASP CG . 18122 1 1027 . 1 1 97 97 ASP N N 15 120.871 0.023 . 1 15 . . . 97 ASP N . 18122 1 1028 . 1 1 98 98 TYR H H 1 6.338 0.005 . 1 15 . . . 98 TYR H . 18122 1 1029 . 1 1 98 98 TYR HA H 1 4.967 0 . 1 1 . . . 98 TYR HA . 18122 1 1030 . 1 1 98 98 TYR HB2 H 1 3.16 0 . 2 2 . . . 98 TYR HB2 . 18122 1 1031 . 1 1 98 98 TYR HB3 H 1 2.729 0.004 . 2 2 . . . 98 TYR HB3 . 18122 1 1032 . 1 1 98 98 TYR HD1 H 1 7.227 0.012 . 3 6 . . . 98 TYR HD1 . 18122 1 1033 . 1 1 98 98 TYR HE1 H 1 6.845 0.006 . 3 5 . . . 98 TYR HE1 . 18122 1 1034 . 1 1 98 98 TYR C C 13 174.722 0.001 . 1 3 . . . 98 TYR C . 18122 1 1035 . 1 1 98 98 TYR CA C 13 56.11 0.053 . 1 3 . . . 98 TYR CA . 18122 1 1036 . 1 1 98 98 TYR CB C 13 40.214 0.057 . 1 6 . . . 98 TYR CB . 18122 1 1037 . 1 1 98 98 TYR CG C 13 129.53 0.019 . 1 3 . . . 98 TYR CG . 18122 1 1038 . 1 1 98 98 TYR CD1 C 13 133.215 0.008 . 3 3 . . . 98 TYR CD1 . 18122 1 1039 . 1 1 98 98 TYR CE1 C 13 118.593 0.022 . 3 3 . . . 98 TYR CE1 . 18122 1 1040 . 1 1 98 98 TYR CZ C 13 157.755 0.004 . 1 2 . . . 98 TYR CZ . 18122 1 1041 . 1 1 98 98 TYR N N 15 117.828 0.019 . 1 15 . . . 98 TYR N . 18122 1 1042 . 1 1 99 99 GLN H H 1 9.44 0.002 . 1 14 . . . 99 GLN H . 18122 1 1043 . 1 1 99 99 GLN HA H 1 3.666 0.003 . 1 2 . . . 99 GLN HA . 18122 1 1044 . 1 1 99 99 GLN HB2 H 1 1.869 0.002 . 2 2 . . . 99 GLN HB2 . 18122 1 1045 . 1 1 99 99 GLN HB3 H 1 1.688 0 . 2 1 . . . 99 GLN HB3 . 18122 1 1046 . 1 1 99 99 GLN HG2 H 1 1.606 0.004 . 2 3 . . . 99 GLN HG2 . 18122 1 1047 . 1 1 99 99 GLN HG3 H 1 1.049 0.002 . 2 3 . . . 99 GLN HG3 . 18122 1 1048 . 1 1 99 99 GLN C C 13 173.502 0.004 . 1 3 . . . 99 GLN C . 18122 1 1049 . 1 1 99 99 GLN CA C 13 56.311 0.061 . 1 5 . . . 99 GLN CA . 18122 1 1050 . 1 1 99 99 GLN CB C 13 25.405 0.065 . 1 5 . . . 99 GLN CB . 18122 1 1051 . 1 1 99 99 GLN CG C 13 32.758 0.009 . 1 3 . . . 99 GLN CG . 18122 1 1052 . 1 1 99 99 GLN CD C 13 180.405 0.002 . 1 2 . . . 99 GLN CD . 18122 1 1053 . 1 1 99 99 GLN N N 15 127.388 0.015 . 1 14 . . . 99 GLN N . 18122 1 1054 . 1 1 100 100 MET H H 1 7.094 0.005 . 1 18 . . . 100 MET H . 18122 1 1055 . 1 1 100 100 MET HA H 1 4.566 0 . 1 1 . . . 100 MET HA . 18122 1 1056 . 1 1 100 100 MET HB2 H 1 2.165 0 . 2 1 . . . 100 MET HB2 . 18122 1 1057 . 1 1 100 100 MET HB3 H 1 1.988 0 . 2 2 . . . 100 MET HB3 . 18122 1 1058 . 1 1 100 100 MET HG2 H 1 1.983 0.005 . 2 2 . . . 100 MET HG2 . 18122 1 1059 . 1 1 100 100 MET C C 13 173.943 0.005 . 1 3 . . . 100 MET C . 18122 1 1060 . 1 1 100 100 MET CA C 13 54.237 0.046 . 1 4 . . . 100 MET CA . 18122 1 1061 . 1 1 100 100 MET CB C 13 35.443 0.049 . 1 5 . . . 100 MET CB . 18122 1 1062 . 1 1 100 100 MET CG C 13 28.383 0.022 . 1 2 . . . 100 MET CG . 18122 1 1063 . 1 1 100 100 MET N N 15 109.899 0.024 . 1 18 . . . 100 MET N . 18122 1 1064 . 1 1 101 101 THR H H 1 8.603 0.003 . 1 17 . . . 101 THR H . 18122 1 1065 . 1 1 101 101 THR C C 13 172.66 0 . 1 1 . . . 101 THR C . 18122 1 1066 . 1 1 101 101 THR CA C 13 61.287 0 . 1 1 . . . 101 THR CA . 18122 1 1067 . 1 1 101 101 THR CB C 13 69.877 0 . 1 1 . . . 101 THR CB . 18122 1 1068 . 1 1 101 101 THR N N 15 119.765 0.013 . 1 17 . . . 101 THR N . 18122 1 1069 . 1 1 102 102 PRO HA H 1 4.516 0 . 1 1 . . . 102 PRO HA . 18122 1 1070 . 1 1 102 102 PRO HB2 H 1 2.157 0.006 . 2 2 . . . 102 PRO HB2 . 18122 1 1071 . 1 1 102 102 PRO HB3 H 1 2.019 0.004 . 2 2 . . . 102 PRO HB3 . 18122 1 1072 . 1 1 102 102 PRO HG2 H 1 2.295 0.003 . 2 2 . . . 102 PRO HG2 . 18122 1 1073 . 1 1 102 102 PRO HG3 H 1 2.023 0 . 2 1 . . . 102 PRO HG3 . 18122 1 1074 . 1 1 102 102 PRO HD2 H 1 3.7 0.004 . 2 2 . . . 102 PRO HD2 . 18122 1 1075 . 1 1 102 102 PRO C C 13 177.322 0.005 . 1 2 . . . 102 PRO C . 18122 1 1076 . 1 1 102 102 PRO CA C 13 64.164 0.049 . 1 3 . . . 102 PRO CA . 18122 1 1077 . 1 1 102 102 PRO CB C 13 31.476 0.042 . 1 6 . . . 102 PRO CB . 18122 1 1078 . 1 1 102 102 PRO CG C 13 28.458 0.011 . 1 2 . . . 102 PRO CG . 18122 1 1079 . 1 1 102 102 PRO CD C 13 51.062 0 . 1 2 . . . 102 PRO CD . 18122 1 1080 . 1 1 103 103 THR H H 1 8.838 0.003 . 1 21 . . . 103 THR H . 18122 1 1081 . 1 1 103 103 THR HA H 1 4.555 0.001 . 1 2 . . . 103 THR HA . 18122 1 1082 . 1 1 103 103 THR HB H 1 4.036 0.002 . 1 2 . . . 103 THR HB . 18122 1 1083 . 1 1 103 103 THR HG21 H 1 1.123 0.003 . 1 2 . . . 103 THR HG2 . 18122 1 1084 . 1 1 103 103 THR HG22 H 1 1.123 0.003 . 1 2 . . . 103 THR HG2 . 18122 1 1085 . 1 1 103 103 THR HG23 H 1 1.123 0.003 . 1 2 . . . 103 THR HG2 . 18122 1 1086 . 1 1 103 103 THR C C 13 172.223 0.007 . 1 3 . . . 103 THR C . 18122 1 1087 . 1 1 103 103 THR CA C 13 62.218 0.039 . 1 5 . . . 103 THR CA . 18122 1 1088 . 1 1 103 103 THR CB C 13 72.608 0.051 . 1 5 . . . 103 THR CB . 18122 1 1089 . 1 1 103 103 THR CG2 C 13 19.706 0.016 . 1 2 . . . 103 THR CG2 . 18122 1 1090 . 1 1 103 103 THR N N 15 123.508 0.015 . 1 21 . . . 103 THR N . 18122 1 1091 . 1 1 104 104 LYS H H 1 8.938 0.002 . 1 16 . . . 104 LYS H . 18122 1 1092 . 1 1 104 104 LYS HA H 1 4.703 0 . 1 1 . . . 104 LYS HA . 18122 1 1093 . 1 1 104 104 LYS HB2 H 1 1.837 0.002 . 2 2 . . . 104 LYS HB2 . 18122 1 1094 . 1 1 104 104 LYS HB3 H 1 1.706 0.002 . 2 2 . . . 104 LYS HB3 . 18122 1 1095 . 1 1 104 104 LYS HG2 H 1 1.39 0.006 . 2 2 . . . 104 LYS HG2 . 18122 1 1096 . 1 1 104 104 LYS HD2 H 1 1.702 0 . 2 1 . . . 104 LYS HD2 . 18122 1 1097 . 1 1 104 104 LYS HD3 H 1 1.645 0 . 2 1 . . . 104 LYS HD3 . 18122 1 1098 . 1 1 104 104 LYS HE2 H 1 2.882 0.005 . 2 2 . . . 104 LYS HE2 . 18122 1 1099 . 1 1 104 104 LYS C C 13 176.106 0.007 . 1 3 . . . 104 LYS C . 18122 1 1100 . 1 1 104 104 LYS CA C 13 56.662 0.033 . 1 4 . . . 104 LYS CA . 18122 1 1101 . 1 1 104 104 LYS CB C 13 32.281 0.067 . 1 6 . . . 104 LYS CB . 18122 1 1102 . 1 1 104 104 LYS CG C 13 24.968 0.003 . 1 2 . . . 104 LYS CG . 18122 1 1103 . 1 1 104 104 LYS CD C 13 29.049 0 . 1 1 . . . 104 LYS CD . 18122 1 1104 . 1 1 104 104 LYS CE C 13 41.92 0 . 1 1 . . . 104 LYS CE . 18122 1 1105 . 1 1 104 104 LYS N N 15 130.222 0.016 . 1 16 . . . 104 LYS N . 18122 1 1106 . 1 1 104 104 LYS NZ N 15 32.659 0 . 1 1 . . . 104 LYS NZ . 18122 1 1107 . 1 1 105 105 VAL H H 1 9.148 0.003 . 1 22 . . . 105 VAL H . 18122 1 1108 . 1 1 105 105 VAL HA H 1 5.106 0 . 1 1 . . . 105 VAL HA . 18122 1 1109 . 1 1 105 105 VAL HB H 1 1.897 0.004 . 1 2 . . . 105 VAL HB . 18122 1 1110 . 1 1 105 105 VAL HG11 H 1 0.442 0.005 . 2 2 . . . 105 VAL HG1 . 18122 1 1111 . 1 1 105 105 VAL HG12 H 1 0.442 0.005 . 2 2 . . . 105 VAL HG1 . 18122 1 1112 . 1 1 105 105 VAL HG13 H 1 0.442 0.005 . 2 2 . . . 105 VAL HG1 . 18122 1 1113 . 1 1 105 105 VAL HG21 H 1 -0.123 0.003 . 2 2 . . . 105 VAL HG2 . 18122 1 1114 . 1 1 105 105 VAL HG22 H 1 -0.123 0.003 . 2 2 . . . 105 VAL HG2 . 18122 1 1115 . 1 1 105 105 VAL HG23 H 1 -0.123 0.003 . 2 2 . . . 105 VAL HG2 . 18122 1 1116 . 1 1 105 105 VAL C C 13 174.456 0.006 . 1 3 . . . 105 VAL C . 18122 1 1117 . 1 1 105 105 VAL CA C 13 59.005 0.043 . 1 4 . . . 105 VAL CA . 18122 1 1118 . 1 1 105 105 VAL CB C 13 35.551 0.023 . 1 5 . . . 105 VAL CB . 18122 1 1119 . 1 1 105 105 VAL CG1 C 13 21.045 0.013 . 2 2 . . . 105 VAL CG1 . 18122 1 1120 . 1 1 105 105 VAL CG2 C 13 16.659 0.006 . 2 2 . . . 105 VAL CG2 . 18122 1 1121 . 1 1 105 105 VAL N N 15 119.068 0.019 . 1 22 . . . 105 VAL N . 18122 1 1122 . 1 1 106 106 LYS H H 1 9.154 0.003 . 1 18 . . . 106 LYS H . 18122 1 1123 . 1 1 106 106 LYS HA H 1 4.627 0.02 . 1 2 . . . 106 LYS HA . 18122 1 1124 . 1 1 106 106 LYS HB2 H 1 1.559 0.001 . 2 2 . . . 106 LYS HB2 . 18122 1 1125 . 1 1 106 106 LYS HB3 H 1 1.342 0.001 . 2 2 . . . 106 LYS HB3 . 18122 1 1126 . 1 1 106 106 LYS HG2 H 1 1.343 0 . 2 1 . . . 106 LYS HG2 . 18122 1 1127 . 1 1 106 106 LYS HG3 H 1 1.258 0.009 . 2 2 . . . 106 LYS HG3 . 18122 1 1128 . 1 1 106 106 LYS HD2 H 1 1.557 0.003 . 2 2 . . . 106 LYS HD2 . 18122 1 1129 . 1 1 106 106 LYS HE2 H 1 2.887 0.002 . 2 2 . . . 106 LYS HE2 . 18122 1 1130 . 1 1 106 106 LYS C C 13 173.744 0.005 . 1 3 . . . 106 LYS C . 18122 1 1131 . 1 1 106 106 LYS CA C 13 55.155 0.048 . 1 5 . . . 106 LYS CA . 18122 1 1132 . 1 1 106 106 LYS CB C 13 34.605 0.025 . 1 6 . . . 106 LYS CB . 18122 1 1133 . 1 1 106 106 LYS CG C 13 25.57 0.025 . 1 2 . . . 106 LYS CG . 18122 1 1134 . 1 1 106 106 LYS CD C 13 29.57 0.023 . 1 2 . . . 106 LYS CD . 18122 1 1135 . 1 1 106 106 LYS CE C 13 42.063 0 . 1 1 . . . 106 LYS CE . 18122 1 1136 . 1 1 106 106 LYS N N 15 121.478 0.019 . 1 18 . . . 106 LYS N . 18122 1 1137 . 1 1 106 106 LYS NZ N 15 32.923 0 . 1 1 . . . 106 LYS NZ . 18122 1 1138 . 1 1 107 107 VAL H H 1 8.881 0.004 . 1 22 . . . 107 VAL H . 18122 1 1139 . 1 1 107 107 VAL HA H 1 5.177 0 . 1 1 . . . 107 VAL HA . 18122 1 1140 . 1 1 107 107 VAL HB H 1 0.437 0.004 . 1 2 . . . 107 VAL HB . 18122 1 1141 . 1 1 107 107 VAL HG11 H 1 0.627 0 . 2 1 . . . 107 VAL HG1 . 18122 1 1142 . 1 1 107 107 VAL HG12 H 1 0.627 0 . 2 1 . . . 107 VAL HG1 . 18122 1 1143 . 1 1 107 107 VAL HG13 H 1 0.627 0 . 2 1 . . . 107 VAL HG1 . 18122 1 1144 . 1 1 107 107 VAL HG21 H 1 0.518 0 . 2 1 . . . 107 VAL HG2 . 18122 1 1145 . 1 1 107 107 VAL HG22 H 1 0.518 0 . 2 1 . . . 107 VAL HG2 . 18122 1 1146 . 1 1 107 107 VAL HG23 H 1 0.518 0 . 2 1 . . . 107 VAL HG2 . 18122 1 1147 . 1 1 107 107 VAL C C 13 174.576 0.002 . 1 3 . . . 107 VAL C . 18122 1 1148 . 1 1 107 107 VAL CA C 13 59.883 0.041 . 1 4 . . . 107 VAL CA . 18122 1 1149 . 1 1 107 107 VAL CB C 13 33.735 0.027 . 1 5 . . . 107 VAL CB . 18122 1 1150 . 1 1 107 107 VAL CG1 C 13 22.221 0 . 2 1 . . . 107 VAL CG1 . 18122 1 1151 . 1 1 107 107 VAL CG2 C 13 22.221 0 . 2 1 . . . 107 VAL CG2 . 18122 1 1152 . 1 1 107 107 VAL N N 15 123.763 0.024 . 1 22 . . . 107 VAL N . 18122 1 1153 . 1 1 108 108 HIS H H 1 9.393 0.005 . 1 18 . . . 108 HIS H . 18122 1 1154 . 1 1 108 108 HIS HA H 1 5.769 0 . 1 1 . . . 108 HIS HA . 18122 1 1155 . 1 1 108 108 HIS HB2 H 1 3.095 0 . 2 1 . . . 108 HIS HB2 . 18122 1 1156 . 1 1 108 108 HIS HB3 H 1 2.542 0 . 2 1 . . . 108 HIS HB3 . 18122 1 1157 . 1 1 108 108 HIS HD2 H 1 7.131 0 . 1 1 . . . 108 HIS HD2 . 18122 1 1158 . 1 1 108 108 HIS HE1 H 1 7.724 0 . 1 1 . . . 108 HIS HE1 . 18122 1 1159 . 1 1 108 108 HIS C C 13 174.571 0.006 . 1 3 . . . 108 HIS C . 18122 1 1160 . 1 1 108 108 HIS CA C 13 51.976 0.051 . 1 5 . . . 108 HIS CA . 18122 1 1161 . 1 1 108 108 HIS CB C 13 36.075 0.042 . 1 4 . . . 108 HIS CB . 18122 1 1162 . 1 1 108 108 HIS CD2 C 13 117.169 0 . 1 1 . . . 108 HIS CD2 . 18122 1 1163 . 1 1 108 108 HIS CE1 C 13 137.43 0 . 1 1 . . . 108 HIS CE1 . 18122 1 1164 . 1 1 108 108 HIS N N 15 126.152 0.042 . 1 18 . . . 108 HIS N . 18122 1 1165 . 1 1 109 109 MET H H 1 9.246 0.006 . 1 16 . . . 109 MET H . 18122 1 1166 . 1 1 109 109 MET HA H 1 5.785 0 . 1 1 . . . 109 MET HA . 18122 1 1167 . 1 1 109 109 MET HB2 H 1 2.159 0.003 . 2 2 . . . 109 MET HB2 . 18122 1 1168 . 1 1 109 109 MET HB3 H 1 2.052 0.005 . 2 2 . . . 109 MET HB3 . 18122 1 1169 . 1 1 109 109 MET HG2 H 1 2.606 0.004 . 2 2 . . . 109 MET HG2 . 18122 1 1170 . 1 1 109 109 MET C C 13 174.696 0.011 . 1 3 . . . 109 MET C . 18122 1 1171 . 1 1 109 109 MET CA C 13 53.941 0.031 . 1 3 . . . 109 MET CA . 18122 1 1172 . 1 1 109 109 MET CB C 13 37.282 0.034 . 1 6 . . . 109 MET CB . 18122 1 1173 . 1 1 109 109 MET CG C 13 32.891 0.005 . 1 2 . . . 109 MET CG . 18122 1 1174 . 1 1 109 109 MET N N 15 124.452 0.037 . 1 16 . . . 109 MET N . 18122 1 1175 . 1 1 110 110 LYS H H 1 8.981 0.004 . 1 16 . . . 110 LYS H . 18122 1 1176 . 1 1 110 110 LYS HA H 1 5.011 0 . 1 1 . . . 110 LYS HA . 18122 1 1177 . 1 1 110 110 LYS HB2 H 1 1.539 0 . 2 1 . . . 110 LYS HB2 . 18122 1 1178 . 1 1 110 110 LYS HG2 H 1 1.207 0 . 2 1 . . . 110 LYS HG2 . 18122 1 1179 . 1 1 110 110 LYS HD2 H 1 1.747 0.009 . 2 2 . . . 110 LYS HD2 . 18122 1 1180 . 1 1 110 110 LYS HE2 H 1 3.029 0.004 . 2 2 . . . 110 LYS HE2 . 18122 1 1181 . 1 1 110 110 LYS C C 13 174.919 0.008 . 1 3 . . . 110 LYS C . 18122 1 1182 . 1 1 110 110 LYS CA C 13 54.623 0.018 . 1 4 . . . 110 LYS CA . 18122 1 1183 . 1 1 110 110 LYS CB C 13 38.071 0.085 . 1 4 . . . 110 LYS CB . 18122 1 1184 . 1 1 110 110 LYS CG C 13 25.53 0 . 1 1 . . . 110 LYS CG . 18122 1 1185 . 1 1 110 110 LYS CD C 13 30.122 0.037 . 1 2 . . . 110 LYS CD . 18122 1 1186 . 1 1 110 110 LYS CE C 13 42.133 0 . 1 1 . . . 110 LYS CE . 18122 1 1187 . 1 1 110 110 LYS N N 15 122.008 0.022 . 1 16 . . . 110 LYS N . 18122 1 1188 . 1 1 110 110 LYS NZ N 15 32.597 0 . 1 1 . . . 110 LYS NZ . 18122 1 1189 . 1 1 111 111 LYS H H 1 8.139 0.004 . 1 20 . . . 111 LYS H . 18122 1 1190 . 1 1 111 111 LYS HA H 1 4.29 0 . 1 1 . . . 111 LYS HA . 18122 1 1191 . 1 1 111 111 LYS HB2 H 1 2.095 0 . 2 1 . . . 111 LYS HB2 . 18122 1 1192 . 1 1 111 111 LYS HB3 H 1 1.838 0 . 2 1 . . . 111 LYS HB3 . 18122 1 1193 . 1 1 111 111 LYS HG2 H 1 1.961 0.004 . 2 2 . . . 111 LYS HG2 . 18122 1 1194 . 1 1 111 111 LYS HG3 H 1 1.788 0 . 2 1 . . . 111 LYS HG3 . 18122 1 1195 . 1 1 111 111 LYS HD2 H 1 1.725 0 . 2 1 . . . 111 LYS HD2 . 18122 1 1196 . 1 1 111 111 LYS HD3 H 1 1.378 0 . 2 1 . . . 111 LYS HD3 . 18122 1 1197 . 1 1 111 111 LYS HE2 H 1 3.146 0.008 . 2 2 . . . 111 LYS HE2 . 18122 1 1198 . 1 1 111 111 LYS HE3 H 1 3.072 0.008 . 2 2 . . . 111 LYS HE3 . 18122 1 1199 . 1 1 111 111 LYS C C 13 174.777 0.006 . 1 3 . . . 111 LYS C . 18122 1 1200 . 1 1 111 111 LYS CA C 13 58.001 0.018 . 1 4 . . . 111 LYS CA . 18122 1 1201 . 1 1 111 111 LYS CB C 13 33.682 0.02 . 1 4 . . . 111 LYS CB . 18122 1 1202 . 1 1 111 111 LYS CG C 13 23.956 0.007 . 1 2 . . . 111 LYS CG . 18122 1 1203 . 1 1 111 111 LYS CD C 13 29.607 0 . 1 1 . . . 111 LYS CD . 18122 1 1204 . 1 1 111 111 LYS CE C 13 42.16 0 . 1 1 . . . 111 LYS CE . 18122 1 1205 . 1 1 111 111 LYS N N 15 126.716 0.042 . 1 20 . . . 111 LYS N . 18122 1 1206 . 1 1 111 111 LYS NZ N 15 32.493 0.009 . 1 2 . . . 111 LYS NZ . 18122 1 1207 . 1 1 112 112 ALA H H 1 8.121 0.006 . 1 24 . . . 112 ALA H . 18122 1 1208 . 1 1 112 112 ALA HA H 1 4.478 0 . 1 1 . . . 112 ALA HA . 18122 1 1209 . 1 1 112 112 ALA HB1 H 1 1.199 0 . 1 1 . . . 112 ALA HB . 18122 1 1210 . 1 1 112 112 ALA HB2 H 1 1.199 0 . 1 1 . . . 112 ALA HB . 18122 1 1211 . 1 1 112 112 ALA HB3 H 1 1.199 0 . 1 1 . . . 112 ALA HB . 18122 1 1212 . 1 1 112 112 ALA C C 13 178.189 0.008 . 1 3 . . . 112 ALA C . 18122 1 1213 . 1 1 112 112 ALA CA C 13 52.292 0.005 . 1 3 . . . 112 ALA CA . 18122 1 1214 . 1 1 112 112 ALA CB C 13 19.918 0.08 . 1 4 . . . 112 ALA CB . 18122 1 1215 . 1 1 112 112 ALA N N 15 125.635 0.05 . 1 24 . . . 112 ALA N . 18122 1 1216 . 1 1 113 113 LEU H H 1 8.801 0.005 . 1 13 . . . 113 LEU H . 18122 1 1217 . 1 1 113 113 LEU HA H 1 4.119 0.003 . 1 2 . . . 113 LEU HA . 18122 1 1218 . 1 1 113 113 LEU HB2 H 1 1.771 0.002 . 2 2 . . . 113 LEU HB2 . 18122 1 1219 . 1 1 113 113 LEU HB3 H 1 1.513 0.004 . 2 2 . . . 113 LEU HB3 . 18122 1 1220 . 1 1 113 113 LEU HG H 1 1.651 0.001 . 1 2 . . . 113 LEU HG . 18122 1 1221 . 1 1 113 113 LEU HD11 H 1 1.006 0 . 2 1 . . . 113 LEU HD1 . 18122 1 1222 . 1 1 113 113 LEU HD12 H 1 1.006 0 . 2 1 . . . 113 LEU HD1 . 18122 1 1223 . 1 1 113 113 LEU HD13 H 1 1.006 0 . 2 1 . . . 113 LEU HD1 . 18122 1 1224 . 1 1 113 113 LEU HD21 H 1 0.956 0.002 . 2 2 . . . 113 LEU HD2 . 18122 1 1225 . 1 1 113 113 LEU HD22 H 1 0.956 0.002 . 2 2 . . . 113 LEU HD2 . 18122 1 1226 . 1 1 113 113 LEU HD23 H 1 0.956 0.002 . 2 2 . . . 113 LEU HD2 . 18122 1 1227 . 1 1 113 113 LEU C C 13 177.93 0.006 . 1 3 . . . 113 LEU C . 18122 1 1228 . 1 1 113 113 LEU CA C 13 57.673 0.036 . 1 4 . . . 113 LEU CA . 18122 1 1229 . 1 1 113 113 LEU CB C 13 42.607 0.059 . 1 6 . . . 113 LEU CB . 18122 1 1230 . 1 1 113 113 LEU CG C 13 27.04 0.034 . 1 2 . . . 113 LEU CG . 18122 1 1231 . 1 1 113 113 LEU CD1 C 13 25.325 0.006 . 2 2 . . . 113 LEU CD1 . 18122 1 1232 . 1 1 113 113 LEU CD2 C 13 24.284 0 . 2 1 . . . 113 LEU CD2 . 18122 1 1233 . 1 1 113 113 LEU N N 15 121.581 0.021 . 1 13 . . . 113 LEU N . 18122 1 1234 . 1 1 114 114 SER H H 1 7.788 0.002 . 1 20 . . . 114 SER H . 18122 1 1235 . 1 1 114 114 SER HA H 1 4.401 0.004 . 1 2 . . . 114 SER HA . 18122 1 1236 . 1 1 114 114 SER HB2 H 1 3.934 0 . 2 1 . . . 114 SER HB2 . 18122 1 1237 . 1 1 114 114 SER HB3 H 1 3.823 0 . 2 1 . . . 114 SER HB3 . 18122 1 1238 . 1 1 114 114 SER C C 13 175.295 0.004 . 1 3 . . . 114 SER C . 18122 1 1239 . 1 1 114 114 SER CA C 13 58.266 0.051 . 1 5 . . . 114 SER CA . 18122 1 1240 . 1 1 114 114 SER CB C 13 63.844 0.048 . 1 4 . . . 114 SER CB . 18122 1 1241 . 1 1 114 114 SER N N 15 109.598 0.016 . 1 20 . . . 114 SER N . 18122 1 1242 . 1 1 115 115 GLY H H 1 8.081 0.004 . 1 14 . . . 115 GLY H . 18122 1 1243 . 1 1 115 115 GLY HA2 H 1 4.135 0.003 . 2 3 . . . 115 GLY HA2 . 18122 1 1244 . 1 1 115 115 GLY HA3 H 1 3.65 0.005 . 2 3 . . . 115 GLY HA3 . 18122 1 1245 . 1 1 115 115 GLY C C 13 173.086 0.005 . 1 5 . . . 115 GLY C . 18122 1 1246 . 1 1 115 115 GLY CA C 13 45.672 0.023 . 1 6 . . . 115 GLY CA . 18122 1 1247 . 1 1 115 115 GLY N N 15 108.741 0.02 . 1 14 . . . 115 GLY N . 18122 1 1248 . 1 1 116 116 ASP H H 1 8.213 0.004 . 1 11 . . . 116 ASP H . 18122 1 1249 . 1 1 116 116 ASP HA H 1 4.676 0 . 1 1 . . . 116 ASP HA . 18122 1 1250 . 1 1 116 116 ASP HB2 H 1 2.728 0.004 . 2 2 . . . 116 ASP HB2 . 18122 1 1251 . 1 1 116 116 ASP C C 13 174.495 0.006 . 1 3 . . . 116 ASP C . 18122 1 1252 . 1 1 116 116 ASP CA C 13 53.192 0.029 . 1 4 . . . 116 ASP CA . 18122 1 1253 . 1 1 116 116 ASP CB C 13 40.38 0.046 . 1 4 . . . 116 ASP CB . 18122 1 1254 . 1 1 116 116 ASP CG C 13 180.708 0.003 . 1 2 . . . 116 ASP CG . 18122 1 1255 . 1 1 116 116 ASP N N 15 118.715 0.025 . 1 11 . . . 116 ASP N . 18122 1 1256 . 1 1 117 117 SER H H 1 7.112 0.004 . 1 15 . . . 117 SER H . 18122 1 1257 . 1 1 117 117 SER HA H 1 4.648 0 . 1 2 . . . 117 SER HA . 18122 1 1258 . 1 1 117 117 SER HB2 H 1 3.483 0.004 . 2 2 . . . 117 SER HB2 . 18122 1 1259 . 1 1 117 117 SER HB3 H 1 3.381 0.001 . 2 2 . . . 117 SER HB3 . 18122 1 1260 . 1 1 117 117 SER C C 13 171.917 0.007 . 1 3 . . . 117 SER C . 18122 1 1261 . 1 1 117 117 SER CA C 13 57.376 0.041 . 1 5 . . . 117 SER CA . 18122 1 1262 . 1 1 117 117 SER CB C 13 64.9 0.028 . 1 6 . . . 117 SER CB . 18122 1 1263 . 1 1 117 117 SER N N 15 111.719 0.04 . 1 14 . . . 117 SER N . 18122 1 1264 . 1 1 118 118 TYR H H 1 8.939 0.004 . 1 15 . . . 118 TYR H . 18122 1 1265 . 1 1 118 118 TYR HA H 1 4.543 0.03 . 1 2 . . . 118 TYR HA . 18122 1 1266 . 1 1 118 118 TYR HB2 H 1 2.783 0.002 . 2 2 . . . 118 TYR HB2 . 18122 1 1267 . 1 1 118 118 TYR HB3 H 1 2.622 0.006 . 2 2 . . . 118 TYR HB3 . 18122 1 1268 . 1 1 118 118 TYR HD1 H 1 6.706 0.023 . 3 4 . . . 118 TYR HD1 . 18122 1 1269 . 1 1 118 118 TYR HE1 H 1 6.463 0.008 . 3 5 . . . 118 TYR HE1 . 18122 1 1270 . 1 1 118 118 TYR C C 13 172.86 0.005 . 1 3 . . . 118 TYR C . 18122 1 1271 . 1 1 118 118 TYR CA C 13 58.305 0.035 . 1 5 . . . 118 TYR CA . 18122 1 1272 . 1 1 118 118 TYR CB C 13 42.82 0.031 . 1 6 . . . 118 TYR CB . 18122 1 1273 . 1 1 118 118 TYR CG C 13 129.918 0.008 . 1 2 . . . 118 TYR CG . 18122 1 1274 . 1 1 118 118 TYR CD1 C 13 133.529 0.014 . 3 3 . . . 118 TYR CD1 . 18122 1 1275 . 1 1 118 118 TYR CE1 C 13 117.139 0.013 . 3 3 . . . 118 TYR CE1 . 18122 1 1276 . 1 1 118 118 TYR CZ C 13 158.142 0 . 1 1 . . . 118 TYR CZ . 18122 1 1277 . 1 1 118 118 TYR N N 15 117.282 0.036 . 1 15 . . . 118 TYR N . 18122 1 1278 . 1 1 119 119 TRP H H 1 9.219 0.004 . 1 15 . . . 119 TRP H . 18122 1 1279 . 1 1 119 119 TRP HA H 1 5.14 0 . 1 1 . . . 119 TRP HA . 18122 1 1280 . 1 1 119 119 TRP HB2 H 1 2.565 0 . 2 1 . . . 119 TRP HB2 . 18122 1 1281 . 1 1 119 119 TRP HB3 H 1 1.86 0 . 2 1 . . . 119 TRP HB3 . 18122 1 1282 . 1 1 119 119 TRP HD1 H 1 6.74 0.016 . 1 3 . . . 119 TRP HD1 . 18122 1 1283 . 1 1 119 119 TRP HE1 H 1 10.361 0 . 1 1 . . . 119 TRP HE1 . 18122 1 1284 . 1 1 119 119 TRP HE3 H 1 6.744 0.005 . 1 2 . . . 119 TRP HE3 . 18122 1 1285 . 1 1 119 119 TRP HZ2 H 1 7.284 0.002 . 1 2 . . . 119 TRP HZ2 . 18122 1 1286 . 1 1 119 119 TRP HH2 H 1 7.077 0 . 1 1 . . . 119 TRP HH2 . 18122 1 1287 . 1 1 119 119 TRP C C 13 175.581 0.007 . 1 3 . . . 119 TRP C . 18122 1 1288 . 1 1 119 119 TRP CA C 13 55.899 0.049 . 1 4 . . . 119 TRP CA . 18122 1 1289 . 1 1 119 119 TRP CB C 13 33.502 0.043 . 1 5 . . . 119 TRP CB . 18122 1 1290 . 1 1 119 119 TRP CD1 C 13 124.621 0.005 . 1 2 . . . 119 TRP CD1 . 18122 1 1291 . 1 1 119 119 TRP CE3 C 13 118.66 0 . 1 1 . . . 119 TRP CE3 . 18122 1 1292 . 1 1 119 119 TRP CZ2 C 13 114.572 0.009 . 1 2 . . . 119 TRP CZ2 . 18122 1 1293 . 1 1 119 119 TRP CH2 C 13 124.861 0 . 1 1 . . . 119 TRP CH2 . 18122 1 1294 . 1 1 119 119 TRP N N 15 122.896 0.018 . 1 15 . . . 119 TRP N . 18122 1 1295 . 1 1 119 119 TRP NE1 N 15 126.676 0 . 1 1 . . . 119 TRP NE1 . 18122 1 1296 . 1 1 120 120 VAL H H 1 9.166 0.004 . 1 14 . . . 120 VAL H . 18122 1 1297 . 1 1 120 120 VAL HA H 1 4.168 0 . 1 2 . . . 120 VAL HA . 18122 1 1298 . 1 1 120 120 VAL HB H 1 1.754 0 . 1 1 . . . 120 VAL HB . 18122 1 1299 . 1 1 120 120 VAL HG11 H 1 0.627 0 . 2 1 . . . 120 VAL HG1 . 18122 1 1300 . 1 1 120 120 VAL HG12 H 1 0.627 0 . 2 1 . . . 120 VAL HG1 . 18122 1 1301 . 1 1 120 120 VAL HG13 H 1 0.627 0 . 2 1 . . . 120 VAL HG1 . 18122 1 1302 . 1 1 120 120 VAL HG21 H 1 0.804 0 . 2 1 . . . 120 VAL HG2 . 18122 1 1303 . 1 1 120 120 VAL HG22 H 1 0.804 0 . 2 1 . . . 120 VAL HG2 . 18122 1 1304 . 1 1 120 120 VAL HG23 H 1 0.804 0 . 2 1 . . . 120 VAL HG2 . 18122 1 1305 . 1 1 120 120 VAL C C 13 173.71 0.007 . 1 3 . . . 120 VAL C . 18122 1 1306 . 1 1 120 120 VAL CA C 13 62.067 0.084 . 1 5 . . . 120 VAL CA . 18122 1 1307 . 1 1 120 120 VAL CB C 13 33.877 0.058 . 1 4 . . . 120 VAL CB . 18122 1 1308 . 1 1 120 120 VAL CG1 C 13 21.717 0 . 2 1 . . . 120 VAL CG1 . 18122 1 1309 . 1 1 120 120 VAL CG2 C 13 20.723 0 . 2 1 . . . 120 VAL CG2 . 18122 1 1310 . 1 1 120 120 VAL N N 15 120.936 0.018 . 1 14 . . . 120 VAL N . 18122 1 1311 . 1 1 121 121 PHE H H 1 9.437 0.006 . 1 18 . . . 121 PHE H . 18122 1 1312 . 1 1 121 121 PHE HA H 1 6.188 0 . 1 1 . . . 121 PHE HA . 18122 1 1313 . 1 1 121 121 PHE HB2 H 1 3.396 0.012 . 2 2 . . . 121 PHE HB2 . 18122 1 1314 . 1 1 121 121 PHE HB3 H 1 3.088 0.003 . 2 2 . . . 121 PHE HB3 . 18122 1 1315 . 1 1 121 121 PHE HD1 H 1 7.262 0 . 3 1 . . . 121 PHE HD1 . 18122 1 1316 . 1 1 121 121 PHE HE1 H 1 6.851 0 . 3 1 . . . 121 PHE HE1 . 18122 1 1317 . 1 1 121 121 PHE C C 13 176.16 0.005 . 1 3 . . . 121 PHE C . 18122 1 1318 . 1 1 121 121 PHE CA C 13 55.143 0.031 . 1 4 . . . 121 PHE CA . 18122 1 1319 . 1 1 121 121 PHE CB C 13 41.56 0.031 . 1 6 . . . 121 PHE CB . 18122 1 1320 . 1 1 121 121 PHE CG C 13 139.166 0.044 . 1 2 . . . 121 PHE CG . 18122 1 1321 . 1 1 121 121 PHE N N 15 125.501 0.018 . 1 18 . . . 121 PHE N . 18122 1 1322 . 1 1 122 122 VAL H H 1 9.047 0.004 . 1 15 . . . 122 VAL H . 18122 1 1323 . 1 1 122 122 VAL HA H 1 5.183 0 . 1 1 . . . 122 VAL HA . 18122 1 1324 . 1 1 122 122 VAL HB H 1 2.586 0.002 . 1 2 . . . 122 VAL HB . 18122 1 1325 . 1 1 122 122 VAL HG11 H 1 1.02 0.004 . 2 2 . . . 122 VAL HG1 . 18122 1 1326 . 1 1 122 122 VAL HG12 H 1 1.02 0.004 . 2 2 . . . 122 VAL HG1 . 18122 1 1327 . 1 1 122 122 VAL HG13 H 1 1.02 0.004 . 2 2 . . . 122 VAL HG1 . 18122 1 1328 . 1 1 122 122 VAL HG21 H 1 1.161 0.002 . 2 2 . . . 122 VAL HG2 . 18122 1 1329 . 1 1 122 122 VAL HG22 H 1 1.161 0.002 . 2 2 . . . 122 VAL HG2 . 18122 1 1330 . 1 1 122 122 VAL HG23 H 1 1.161 0.002 . 2 2 . . . 122 VAL HG2 . 18122 1 1331 . 1 1 122 122 VAL C C 13 174.436 0.007 . 1 3 . . . 122 VAL C . 18122 1 1332 . 1 1 122 122 VAL CA C 13 61.522 0.031 . 1 4 . . . 122 VAL CA . 18122 1 1333 . 1 1 122 122 VAL CB C 13 36.649 0.024 . 1 5 . . . 122 VAL CB . 18122 1 1334 . 1 1 122 122 VAL CG1 C 13 22.582 0 . 2 2 . . . 122 VAL CG1 . 18122 1 1335 . 1 1 122 122 VAL CG2 C 13 21.09 0.011 . 2 2 . . . 122 VAL CG2 . 18122 1 1336 . 1 1 122 122 VAL N N 15 123.072 0.019 . 1 15 . . . 122 VAL N . 18122 1 1337 . 1 1 123 123 LYS H H 1 8.7 0.004 . 1 18 . . . 123 LYS H . 18122 1 1338 . 1 1 123 123 LYS HA H 1 4.88 0 . 1 1 . . . 123 LYS HA . 18122 1 1339 . 1 1 123 123 LYS HB2 H 1 1.059 0 . 2 1 . . . 123 LYS HB2 . 18122 1 1340 . 1 1 123 123 LYS HB3 H 1 0.839 0 . 2 1 . . . 123 LYS HB3 . 18122 1 1341 . 1 1 123 123 LYS HG2 H 1 0.996 0.004 . 2 2 . . . 123 LYS HG2 . 18122 1 1342 . 1 1 123 123 LYS HG3 H 1 0.932 0 . 2 1 . . . 123 LYS HG3 . 18122 1 1343 . 1 1 123 123 LYS HD2 H 1 0.676 0 . 2 1 . . . 123 LYS HD2 . 18122 1 1344 . 1 1 123 123 LYS HE2 H 1 2.618 0.003 . 2 2 . . . 123 LYS HE2 . 18122 1 1345 . 1 1 123 123 LYS C C 13 175.435 0.005 . 1 3 . . . 123 LYS C . 18122 1 1346 . 1 1 123 123 LYS CA C 13 53.942 0.023 . 1 4 . . . 123 LYS CA . 18122 1 1347 . 1 1 123 123 LYS CB C 13 35.829 0.061 . 1 4 . . . 123 LYS CB . 18122 1 1348 . 1 1 123 123 LYS CG C 13 23.724 0.008 . 1 2 . . . 123 LYS CG . 18122 1 1349 . 1 1 123 123 LYS CD C 13 29.45 0 . 1 1 . . . 123 LYS CD . 18122 1 1350 . 1 1 123 123 LYS CE C 13 41.813 0 . 1 1 . . . 123 LYS CE . 18122 1 1351 . 1 1 123 123 LYS N N 15 124.175 0.028 . 1 18 . . . 123 LYS N . 18122 1 1352 . 1 1 123 123 LYS NZ N 15 32.478 0 . 1 1 . . . 123 LYS NZ . 18122 1 1353 . 1 1 124 124 ARG H H 1 8.918 0.002 . 1 22 . . . 124 ARG H . 18122 1 1354 . 1 1 124 124 ARG HA H 1 4.247 0.004 . 1 2 . . . 124 ARG HA . 18122 1 1355 . 1 1 124 124 ARG HB2 H 1 1.964 0 . 2 1 . . . 124 ARG HB2 . 18122 1 1356 . 1 1 124 124 ARG HB3 H 1 1.662 0 . 2 1 . . . 124 ARG HB3 . 18122 1 1357 . 1 1 124 124 ARG HG2 H 1 1.729 0 . 2 1 . . . 124 ARG HG2 . 18122 1 1358 . 1 1 124 124 ARG HG3 H 1 1.496 0 . 2 1 . . . 124 ARG HG3 . 18122 1 1359 . 1 1 124 124 ARG HD2 H 1 3.322 0.009 . 2 4 . . . 124 ARG HD2 . 18122 1 1360 . 1 1 124 124 ARG HD3 H 1 3.233 0.009 . 2 4 . . . 124 ARG HD3 . 18122 1 1361 . 1 1 124 124 ARG HE H 1 7.468 0.008 . 1 2 . . . 124 ARG HE . 18122 1 1362 . 1 1 124 124 ARG C C 13 176.561 0.005 . 1 3 . . . 124 ARG C . 18122 1 1363 . 1 1 124 124 ARG CA C 13 58.281 0.037 . 1 5 . . . 124 ARG CA . 18122 1 1364 . 1 1 124 124 ARG CB C 13 30.819 0.023 . 1 4 . . . 124 ARG CB . 18122 1 1365 . 1 1 124 124 ARG CG C 13 28.945 0 . 1 1 . . . 124 ARG CG . 18122 1 1366 . 1 1 124 124 ARG CD C 13 43.618 0.009 . 1 3 . . . 124 ARG CD . 18122 1 1367 . 1 1 124 124 ARG CZ C 13 159.541 0 . 1 1 . . . 124 ARG CZ . 18122 1 1368 . 1 1 124 124 ARG N N 15 123.098 0.017 . 1 22 . . . 124 ARG N . 18122 1 1369 . 1 1 124 124 ARG NE N 15 84.367 0.038 . 1 6 . . . 124 ARG NE . 18122 1 1370 . 1 1 125 125 VAL H H 1 7.506 0.005 . 1 21 . . . 125 VAL H . 18122 1 1371 . 1 1 125 125 VAL HA H 1 3.858 0 . 1 1 . . . 125 VAL HA . 18122 1 1372 . 1 1 125 125 VAL C C 13 180.885 0.004 . 1 2 . . . 125 VAL C . 18122 1 1373 . 1 1 125 125 VAL CA C 13 64.529 0 . 1 1 . . . 125 VAL CA . 18122 1 1374 . 1 1 125 125 VAL CB C 13 32.658 0 . 1 1 . . . 125 VAL CB . 18122 1 1375 . 1 1 125 125 VAL N N 15 125.259 0.03 . 1 21 . . . 125 VAL N . 18122 1 stop_ save_