data_17103 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17103 _Entry.Title ; The structure of the calcium-sensitizer, dfbp-o, in complex with the N-domain of troponin C and the switch region of troponin I ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-03 _Entry.Accession_date 2010-08-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Ian Robertson . M. . 17103 2 Yin-Biao Sun . . . 17103 3 Monica Li . X. . 17103 4 Brian Sykes . D. . 17103 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17103 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Ca2+-sensitizer . 17103 dfbp-o . 17103 N-domain . 17103 'troponin C' . 17103 'troponin I' . 17103 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17103 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 266 17103 '15N chemical shifts' 85 17103 '1H chemical shifts' 665 17103 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 . . 2010-11-09 2010-08-03 update BMRB 'update entry citation' 17103 1 . . 2010-09-08 2010-08-03 original author 'original release' 17103 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1dtl 'CRYSTAL STRUCTURE OF CALCIUM-SATURATED (3CA2+) CARDIAC TROPONIN C COMPLEXED WITH THE CALCIUM SENSITIZER BEPRIDIL AT 2.15 A RESOLUTION' 17103 PDB 1lxf 'Structure of the Regulatory N-domain of Human Cardiac Troponin C in Complex with Human Cardiac Troponin-I(147-163) and Bepridil' 17103 PDB 1wrk 'Crystal structure of the N-terminal domain of human cardiac troponin C in complex with trifluoperazine (orthrombic crystal form)' 17103 PDB 1ytz 'Crystal structure of skeletal muscle troponin in the Ca2+-activated state' 17103 PDB 2kfx 'Structure of the N-terminal domain of human cardiac troponin C bound to calcium ion and to the inhibitor W7' 17103 PDB 2krd 'Solution Structure of the Regulatory Domain of Human Cardiac Troponin C in Complex with the Switch Region of cardiac Troponin I and W7' 17103 PDB 2L1R 'BMRB Entry Tracking System' 17103 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17103 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20801130 _Citation.Full_citation . _Citation.Title 'A structural and functional perspective into the mechanism of Ca(2+)-sensitizers that target the cardiac troponin complex.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Cell. Cardiol.' _Citation.Journal_name_full 'Journal of molecular and cellular cardiology' _Citation.Journal_volume 49 _Citation.Journal_issue 6 _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 1031 _Citation.Page_last 1041 _Citation.Year 2010 _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 Ian Robertson . M. . 17103 1 2 Yin-Biao Sun . . . 17103 1 3 Monica Li . X. . 17103 1 4 Brian Sykes . D. . 17103 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17103 _Assembly.ID 1 _Assembly.Name 'calcium-sensitizer, dfbp-o, in complex with troponin C and the switch region of troponin I' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 cNTnC 1 $cNTnC A . yes native no no . . . 17103 1 2 cTnI 2 $cTnI B . yes native no no . . . 17103 1 3 'Calcium ion' 3 $CA C . no native no no . . . 17103 1 4 '2',4'-difluoro (1,1'-biphenyl)-4-yloxy acetic acid' 4 $dfbp-o D . no native no no . . . 17103 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cNTnC _Entity.Sf_category entity _Entity.Sf_framecode cNTnC _Entity.Entry_ID 17103 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cNTnC _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDDIYKAAVEQLTEEQKNEF KAAFDIFVLGAEDGCISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRCMKDDS ; _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 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10070.361 _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 BMRB 15385 . F104W . . . . . 100.00 161 97.75 97.75 5.79e-53 . . . . 17103 1 2 no BMRB 15388 . F153W . . . . . 100.00 161 97.75 97.75 5.79e-53 . . . . 17103 1 3 no BMRB 15400 . F153(FTR) . . . . . 100.00 161 97.75 97.75 4.97e-53 . . . . 17103 1 4 no BMRB 15427 . F104(FTR) . . . . . 100.00 161 97.75 97.75 5.79e-53 . . . . 17103 1 5 no BMRB 16190 . cNTnC . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 17103 1 6 no BMRB 16752 . TnC . . . . . 100.00 161 100.00 100.00 5.72e-55 . . . . 17103 1 7 no BMRB 19789 . cNTnC . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 17103 1 8 no BMRB 25034 . cChimera . . . . . 100.00 141 98.88 98.88 3.46e-55 . . . . 17103 1 9 no BMRB 25035 . cChimeraX . . . . . 100.00 141 98.88 98.88 2.91e-55 . . . . 17103 1 10 no BMRB 25120 . cTnC . . . . . 100.00 161 97.75 97.75 5.92e-53 . . . . 17103 1 11 no BMRB 25495 . cNTnC . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 17103 1 12 no PDB 1AJ4 . "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 1 Structure" . . . . . 97.75 161 97.70 97.70 1.54e-51 . . . . 17103 1 13 no PDB 1AP4 . "Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Saturated State, Nmr, 40 Structures" . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 17103 1 14 no PDB 1DTL . "Crystal Structure Of Calcium-Saturated (3ca2+) Cardiac Troponin C Complexed With The Calcium Sensitizer Bepridil At 2.15 A Reso" . . . . . 100.00 161 97.75 97.75 5.98e-53 . . . . 17103 1 15 no PDB 1J1D . "Crystal Structure Of The 46kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" . . . . . 100.00 161 97.75 97.75 5.98e-53 . . . . 17103 1 16 no PDB 1J1E . "Crystal Structure Of The 52kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" . . . . . 100.00 161 97.75 97.75 5.98e-53 . . . . 17103 1 17 no PDB 1LA0 . "Solution Structure Of Calcium Saturated Cardiac Troponin C In The Troponin C-Troponin I Complex" . . . . . 100.00 161 100.00 100.00 5.72e-55 . . . . 17103 1 18 no PDB 1LXF . "Structure Of The Regulatory N-Domain Of Human Cardiac Troponin C In Complex With Human Cardiac Troponin-I(147- 163) And Bepridi" . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 17103 1 19 no PDB 1MXL . "Structure Of Cardiac Troponin C-troponin I Complex" . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 17103 1 20 no PDB 1SPY . "Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Free State, Nmr, 40 Structures" . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 17103 1 21 no PDB 1WRK . "Crystal Structure Of The N-Terminal Domain Of Human Cardiac Troponin C In Complex With Trifluoperazine (Orthrombic Crystal Form" . . . . . 98.88 88 97.73 97.73 4.70e-53 . . . . 17103 1 22 no PDB 1WRL . "Crystal Structure Of The N-Terminal Domain Of Human Cardiac Troponin C In Complex With Trifluoperazine (Monoclinic Crystal Form" . . . . . 98.88 88 97.73 97.73 4.70e-53 . . . . 17103 1 23 no PDB 2CTN . "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 30 Structures" . . . . . 97.75 89 97.70 97.70 1.47e-52 . . . . 17103 1 24 no PDB 2JT0 . "Solution Structure Of F104w Cardiac Troponin C" . . . . . 100.00 161 97.75 97.75 5.79e-53 . . . . 17103 1 25 no PDB 2JT3 . "Solution Structure Of F153w Cardiac Troponin C" . . . . . 100.00 161 97.75 97.75 5.79e-53 . . . . 17103 1 26 no PDB 2JT8 . "Solution Structure Of The F153-To-5-Flurotryptophan Mutant Of Human Cardiac Troponin C" . . . . . 100.00 161 97.75 97.75 4.97e-53 . . . . 17103 1 27 no PDB 2JTZ . "Solution Structure And Chemical Shift Assignments Of The F104-To-5-Flurotryptophan Mutant Of Cardiac Troponin C" . . . . . 100.00 161 97.75 97.75 4.97e-53 . . . . 17103 1 28 no PDB 2JXL . "Solution Structure Of Cardiac N-Domain Troponin C Mutant F77w-V82a" . . . . . 100.00 89 97.75 98.88 1.22e-54 . . . . 17103 1 29 no PDB 2KFX . "Structure Of The N-Terminal Domain Of Human Cardiac Troponin C Bound To Calcium Ion And To The Inhibitor W7" . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 17103 1 30 no PDB 2KGB . "Nmr Solution Of The Regulatory Domain Cardiac F77w-Troponin C In Complex With The Cardiac Troponin I 144-163 Switch Peptide" . . . . . 100.00 89 98.88 100.00 3.05e-55 . . . . 17103 1 31 no PDB 2KRD . "Solution Structure Of The Regulatory Domain Of Human Cardiac C In Complex With The Switch Region Of Cardiac Troponin I A" . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 17103 1 32 no PDB 2L1R . "The Structure Of The Calcium-Sensitizer, Dfbp-O, In Complex With The N-Domain Of Troponin C And The Switch Region Of Troponin I" . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 17103 1 33 no PDB 2MKP . "N Domain Of Cardiac Troponin C Bound To The Switch Fragment Of Fast Skeletal Troponin I At Ph 6" . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 17103 1 34 no PDB 2MZP . "Structure And Dynamics Of The Acidosis-resistant A162h Mutant Of The Switch Region Of Troponin I Bound To The Regulatory Domain" . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 17103 1 35 no PDB 3SD6 . "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium At 1.4 Resolution." . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 17103 1 36 no PDB 3SWB . "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium At 1.7 A Resolution" . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 17103 1 37 no PDB 4GJE . "Crystal Structure Of The Refolded Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium" . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 17103 1 38 no PDB 4GJF . "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C Mutant L29q In Complex With Cadmium" . . . . . 100.00 89 98.88 98.88 9.48e-55 . . . . 17103 1 39 no DBJ BAA02369 . "cardiac troponin C [Gallus gallus]" . . . . . 100.00 161 100.00 100.00 5.72e-55 . . . . 17103 1 40 no DBJ BAG36483 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 161 100.00 100.00 5.25e-55 . . . . 17103 1 41 no EMBL CAA30736 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 161 100.00 100.00 5.25e-55 . . . . 17103 1 42 no EMBL CAG46663 . "TNNC1 [Homo sapiens]" . . . . . 100.00 161 100.00 100.00 5.25e-55 . . . . 17103 1 43 no EMBL CAG46683 . "TNNC1 [Homo sapiens]" . . . . . 100.00 161 100.00 100.00 5.25e-55 . . . . 17103 1 44 no GB AAA36772 . "slow twitch skeletal/cardiac muscle troponin C [Homo sapiens]" . . . . . 100.00 161 100.00 100.00 5.25e-55 . . . . 17103 1 45 no GB AAA37492 . "slow/cardiac troponin C, partial [Mus musculus]" . . . . . 100.00 161 100.00 100.00 5.19e-55 . . . . 17103 1 46 no GB AAA37493 . "slow/cardiac troponin C [Mus musculus]" . . . . . 100.00 161 100.00 100.00 5.19e-55 . . . . 17103 1 47 no GB AAA48654 . "slow muscle troponin C [Gallus gallus]" . . . . . 100.00 161 100.00 100.00 5.72e-55 . . . . 17103 1 48 no GB AAA49502 . "troponin C, partial [Coturnix coturnix]" . . . . . 100.00 160 97.75 98.88 2.87e-52 . . . . 17103 1 49 no PIR S07450 . "troponin C - quail [Phasianidae gen. sp.]" . . . . . 100.00 161 98.88 100.00 1.28e-54 . . . . 17103 1 50 no PIR TPHUCC . "troponin C, cardiac and slow skeletal muscle - human" . . . . . 100.00 161 100.00 100.00 5.25e-55 . . . . 17103 1 51 no PRF 1403394A . "slow/cardiac troponin C [Phasianidae gen. sp.]" . . . . . 100.00 161 98.88 100.00 1.28e-54 . . . . 17103 1 52 no PRF 1510257A . "troponin C" . . . . . 100.00 161 100.00 100.00 5.08e-55 . . . . 17103 1 53 no PRF 750650A . "troponin c,cardiac" . . . . . 100.00 161 100.00 100.00 5.08e-55 . . . . 17103 1 54 no REF NP_001029277 . "troponin C, slow skeletal and cardiac muscles [Rattus norvegicus]" . . . . . 100.00 161 100.00 100.00 5.19e-55 . . . . 17103 1 55 no REF NP_001029523 . "troponin C, slow skeletal and cardiac muscles [Bos taurus]" . . . . . 100.00 161 100.00 100.00 5.08e-55 . . . . 17103 1 56 no REF NP_001123715 . "troponin C, slow skeletal and cardiac muscles [Sus scrofa]" . . . . . 100.00 161 100.00 100.00 5.08e-55 . . . . 17103 1 57 no REF NP_001272501 . "troponin C, slow skeletal and cardiac muscles [Capra hircus]" . . . . . 100.00 161 100.00 100.00 5.08e-55 . . . . 17103 1 58 no REF NP_001291793 . "troponin C type 1 (slow) [Ailuropoda melanoleuca]" . . . . . 100.00 161 100.00 100.00 5.72e-55 . . . . 17103 1 59 no SP P02591 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 100.00 161 100.00 100.00 5.25e-55 . . . . 17103 1 60 no SP P05936 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 100.00 161 98.88 100.00 1.28e-54 . . . . 17103 1 61 no SP P09860 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 100.00 161 100.00 100.00 5.72e-55 . . . . 17103 1 62 no SP P19123 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 100.00 161 100.00 100.00 5.19e-55 . . . . 17103 1 63 no SP P63315 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 100.00 161 100.00 100.00 5.08e-55 . . . . 17103 1 64 no TPG DAA16908 . "TPA: troponin C, slow skeletal and cardiac muscles [Bos taurus]" . . . . . 100.00 161 100.00 100.00 5.08e-55 . . . . 17103 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 . 17103 1 2 . ASP . 17103 1 3 . ASP . 17103 1 4 . ILE . 17103 1 5 . TYR . 17103 1 6 . LYS . 17103 1 7 . ALA . 17103 1 8 . ALA . 17103 1 9 . VAL . 17103 1 10 . GLU . 17103 1 11 . GLN . 17103 1 12 . LEU . 17103 1 13 . THR . 17103 1 14 . GLU . 17103 1 15 . GLU . 17103 1 16 . GLN . 17103 1 17 . LYS . 17103 1 18 . ASN . 17103 1 19 . GLU . 17103 1 20 . PHE . 17103 1 21 . LYS . 17103 1 22 . ALA . 17103 1 23 . ALA . 17103 1 24 . PHE . 17103 1 25 . ASP . 17103 1 26 . ILE . 17103 1 27 . PHE . 17103 1 28 . VAL . 17103 1 29 . LEU . 17103 1 30 . GLY . 17103 1 31 . ALA . 17103 1 32 . GLU . 17103 1 33 . ASP . 17103 1 34 . GLY . 17103 1 35 . CYS . 17103 1 36 . ILE . 17103 1 37 . SER . 17103 1 38 . THR . 17103 1 39 . LYS . 17103 1 40 . GLU . 17103 1 41 . LEU . 17103 1 42 . GLY . 17103 1 43 . LYS . 17103 1 44 . VAL . 17103 1 45 . MET . 17103 1 46 . ARG . 17103 1 47 . MET . 17103 1 48 . LEU . 17103 1 49 . GLY . 17103 1 50 . GLN . 17103 1 51 . ASN . 17103 1 52 . PRO . 17103 1 53 . THR . 17103 1 54 . PRO . 17103 1 55 . GLU . 17103 1 56 . GLU . 17103 1 57 . LEU . 17103 1 58 . GLN . 17103 1 59 . GLU . 17103 1 60 . MET . 17103 1 61 . ILE . 17103 1 62 . ASP . 17103 1 63 . GLU . 17103 1 64 . VAL . 17103 1 65 . ASP . 17103 1 66 . GLU . 17103 1 67 . ASP . 17103 1 68 . GLY . 17103 1 69 . SER . 17103 1 70 . GLY . 17103 1 71 . THR . 17103 1 72 . VAL . 17103 1 73 . ASP . 17103 1 74 . PHE . 17103 1 75 . ASP . 17103 1 76 . GLU . 17103 1 77 . PHE . 17103 1 78 . LEU . 17103 1 79 . VAL . 17103 1 80 . MET . 17103 1 81 . MET . 17103 1 82 . VAL . 17103 1 83 . ARG . 17103 1 84 . CYS . 17103 1 85 . MET . 17103 1 86 . LYS . 17103 1 87 . ASP . 17103 1 88 . ASP . 17103 1 89 . SER . 17103 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 17103 1 . ASP 2 2 17103 1 . ASP 3 3 17103 1 . ILE 4 4 17103 1 . TYR 5 5 17103 1 . LYS 6 6 17103 1 . ALA 7 7 17103 1 . ALA 8 8 17103 1 . VAL 9 9 17103 1 . GLU 10 10 17103 1 . GLN 11 11 17103 1 . LEU 12 12 17103 1 . THR 13 13 17103 1 . GLU 14 14 17103 1 . GLU 15 15 17103 1 . GLN 16 16 17103 1 . LYS 17 17 17103 1 . ASN 18 18 17103 1 . GLU 19 19 17103 1 . PHE 20 20 17103 1 . LYS 21 21 17103 1 . ALA 22 22 17103 1 . ALA 23 23 17103 1 . PHE 24 24 17103 1 . ASP 25 25 17103 1 . ILE 26 26 17103 1 . PHE 27 27 17103 1 . VAL 28 28 17103 1 . LEU 29 29 17103 1 . GLY 30 30 17103 1 . ALA 31 31 17103 1 . GLU 32 32 17103 1 . ASP 33 33 17103 1 . GLY 34 34 17103 1 . CYS 35 35 17103 1 . ILE 36 36 17103 1 . SER 37 37 17103 1 . THR 38 38 17103 1 . LYS 39 39 17103 1 . GLU 40 40 17103 1 . LEU 41 41 17103 1 . GLY 42 42 17103 1 . LYS 43 43 17103 1 . VAL 44 44 17103 1 . MET 45 45 17103 1 . ARG 46 46 17103 1 . MET 47 47 17103 1 . LEU 48 48 17103 1 . GLY 49 49 17103 1 . GLN 50 50 17103 1 . ASN 51 51 17103 1 . PRO 52 52 17103 1 . THR 53 53 17103 1 . PRO 54 54 17103 1 . GLU 55 55 17103 1 . GLU 56 56 17103 1 . LEU 57 57 17103 1 . GLN 58 58 17103 1 . GLU 59 59 17103 1 . MET 60 60 17103 1 . ILE 61 61 17103 1 . ASP 62 62 17103 1 . GLU 63 63 17103 1 . VAL 64 64 17103 1 . ASP 65 65 17103 1 . GLU 66 66 17103 1 . ASP 67 67 17103 1 . GLY 68 68 17103 1 . SER 69 69 17103 1 . GLY 70 70 17103 1 . THR 71 71 17103 1 . VAL 72 72 17103 1 . ASP 73 73 17103 1 . PHE 74 74 17103 1 . ASP 75 75 17103 1 . GLU 76 76 17103 1 . PHE 77 77 17103 1 . LEU 78 78 17103 1 . VAL 79 79 17103 1 . MET 80 80 17103 1 . MET 81 81 17103 1 . VAL 82 82 17103 1 . ARG 83 83 17103 1 . CYS 84 84 17103 1 . MET 85 85 17103 1 . LYS 86 86 17103 1 . ASP 87 87 17103 1 . ASP 88 88 17103 1 . SER 89 89 17103 1 stop_ save_ save_cTnI _Entity.Sf_category entity _Entity.Sf_framecode cTnI _Entity.Entry_ID 17103 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name cTnI(144-163) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can ; RRVRISADAMMQALLGARAK ; _Entity.Polymer_seq_one_letter_code ; RRVRISADAMMQALLGARAK ; _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2219.711 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-30 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 25034 . cChimera . . . . . 100.00 141 100.00 100.00 5.14e-03 . . . . 17103 2 2 no BMRB 25035 . cChimeraX . . . . . 100.00 141 100.00 100.00 5.36e-03 . . . . 17103 2 3 no BMRB 4824 . TnI . . . . . 85.00 26 100.00 100.00 6.13e-01 . . . . 17103 2 4 no BMRB 5386 . cTnI . . . . . 85.00 17 100.00 100.00 7.62e-01 . . . . 17103 2 5 no PDB 1J1D . "Crystal Structure Of The 46kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" . . . . . 95.00 133 100.00 100.00 2.73e-02 . . . . 17103 2 6 no PDB 1J1E . "Crystal Structure Of The 52kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" . . . . . 100.00 180 100.00 100.00 1.04e-02 . . . . 17103 2 7 no PDB 1LXF . "Structure Of The Regulatory N-Domain Of Human Cardiac Troponin C In Complex With Human Cardiac Troponin-I(147- 163) And Bepridi" . . . . . 85.00 17 100.00 100.00 7.62e-01 . . . . 17103 2 8 no PDB 1MXL . "Structure Of Cardiac Troponin C-troponin I Complex" . . . . . 85.00 17 100.00 100.00 7.62e-01 . . . . 17103 2 9 no PDB 2KGB . "Nmr Solution Of The Regulatory Domain Cardiac F77w-Troponin C In Complex With The Cardiac Troponin I 144-163 Switch Peptide" . . . . . 100.00 20 100.00 100.00 8.66e-03 . . . . 17103 2 10 no PDB 2KRD . "Solution Structure Of The Regulatory Domain Of Human Cardiac C In Complex With The Switch Region Of Cardiac Troponin I A" . . . . . 85.00 17 100.00 100.00 7.62e-01 . . . . 17103 2 11 no PDB 2L1R . "The Structure Of The Calcium-Sensitizer, Dfbp-O, In Complex With The N-Domain Of Troponin C And The Switch Region Of Troponin I" . . . . . 100.00 20 100.00 100.00 8.66e-03 . . . . 17103 2 12 no DBJ BAD97171 . "troponin I, cardiac variant [Homo sapiens]" . . . . . 100.00 210 100.00 100.00 1.71e-02 . . . . 17103 2 13 no EMBL CAA38102 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 210 100.00 100.00 1.64e-02 . . . . 17103 2 14 no EMBL CAA62301 . "cardiac troponin I [Homo sapiens]" . . . . . 100.00 210 100.00 100.00 1.71e-02 . . . . 17103 2 15 no EMBL CAG46782 . "TNNI3 [Homo sapiens]" . . . . . 100.00 210 100.00 100.00 1.71e-02 . . . . 17103 2 16 no EMBL CAH57016 . "cardiac troponin I [Bos taurus]" . . . . . 100.00 212 100.00 100.00 1.72e-02 . . . . 17103 2 17 no EMBL CAH92121 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 210 100.00 100.00 1.55e-02 . . . . 17103 2 18 no GB AAA16157 . "cardiac troponin I [Homo sapiens]" . . . . . 100.00 210 100.00 100.00 1.71e-02 . . . . 17103 2 19 no GB AAH96165 . "Troponin I type 3 (cardiac) [Homo sapiens]" . . . . . 100.00 210 100.00 100.00 1.71e-02 . . . . 17103 2 20 no GB AAH96166 . "Troponin I type 3 (cardiac) [Homo sapiens]" . . . . . 100.00 210 100.00 100.00 1.71e-02 . . . . 17103 2 21 no GB AAH96167 . "Troponin I type 3 (cardiac) [Homo sapiens]" . . . . . 100.00 210 100.00 100.00 1.71e-02 . . . . 17103 2 22 no GB AAH99631 . "Troponin I type 3 (cardiac) [Homo sapiens]" . . . . . 100.00 210 100.00 100.00 1.71e-02 . . . . 17103 2 23 no PRF 1616225A . "troponin I" . . . . . 100.00 210 100.00 100.00 1.64e-02 . . . . 17103 2 24 no REF NP_000354 . "troponin I, cardiac muscle [Homo sapiens]" . . . . . 100.00 210 100.00 100.00 1.71e-02 . . . . 17103 2 25 no REF NP_001035607 . "troponin I, cardiac muscle [Bos taurus]" . . . . . 100.00 212 100.00 100.00 1.72e-02 . . . . 17103 2 26 no REF NP_001092069 . "troponin I, cardiac muscle [Sus scrofa]" . . . . . 100.00 211 100.00 100.00 1.80e-02 . . . . 17103 2 27 no REF NP_001126240 . "troponin I, cardiac muscle [Pongo abelii]" . . . . . 100.00 210 100.00 100.00 1.55e-02 . . . . 17103 2 28 no REF XP_001085820 . "PREDICTED: troponin I, cardiac muscle isoform 1 [Macaca mulatta]" . . . . . 100.00 210 100.00 100.00 1.75e-02 . . . . 17103 2 29 no SP P08057 . "RecName: Full=Troponin I, cardiac muscle; AltName: Full=Cardiac troponin I [Bos taurus]" . . . . . 100.00 212 100.00 100.00 1.72e-02 . . . . 17103 2 30 no SP P19429 . "RecName: Full=Troponin I, cardiac muscle; AltName: Full=Cardiac troponin I [Homo sapiens]" . . . . . 100.00 210 100.00 100.00 1.71e-02 . . . . 17103 2 31 no TPG DAA19371 . "TPA: troponin I, cardiac muscle [Bos taurus]" . . . . . 100.00 212 100.00 100.00 1.72e-02 . . . . 17103 2 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 1 144 ARG . 17103 2 2 145 ARG . 17103 2 3 146 VAL . 17103 2 4 147 ARG . 17103 2 5 148 ILE . 17103 2 6 149 SER . 17103 2 7 150 ALA . 17103 2 8 151 ASP . 17103 2 9 152 ALA . 17103 2 10 153 MET . 17103 2 11 154 MET . 17103 2 12 155 GLN . 17103 2 13 156 ALA . 17103 2 14 157 LEU . 17103 2 15 158 LEU . 17103 2 16 159 GLY . 17103 2 17 160 ALA . 17103 2 18 161 ARG . 17103 2 19 162 ALA . 17103 2 20 163 LYS . 17103 2 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 . ARG 1 1 17103 2 . ARG 2 2 17103 2 . VAL 3 3 17103 2 . ARG 4 4 17103 2 . ILE 5 5 17103 2 . SER 6 6 17103 2 . ALA 7 7 17103 2 . ASP 8 8 17103 2 . ALA 9 9 17103 2 . MET 10 10 17103 2 . MET 11 11 17103 2 . GLN 12 12 17103 2 . ALA 13 13 17103 2 . LEU 14 14 17103 2 . LEU 15 15 17103 2 . GLY 16 16 17103 2 . ALA 17 17 17103 2 . ARG 18 18 17103 2 . ALA 19 19 17103 2 . LYS 20 20 17103 2 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 17103 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 17103 3 stop_ save_ save_dfbp-o _Entity.Sf_category entity _Entity.Sf_framecode dfbp-o _Entity.Entry_ID 17103 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name dfbp-o _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID dfbp-o _Entity.Nonpolymer_comp_label $chem_comp_dfbp-o _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 197.239 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 17103 _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 $cNTnC . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17103 1 2 2 $cTnI . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17103 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 17103 _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 $cNTnC . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET . . . . . . 17103 1 2 2 $cTnI . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17103 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 17103 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 2 14:13:47 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 17103 CA [Ca++] SMILES CACTVS 3.341 17103 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 17103 CA [Ca+2] SMILES ACDLabs 10.04 17103 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 17103 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17103 CA InChI=1S/Ca/q+2 InChI InChI 1.03 17103 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 17103 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17103 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17103 CA stop_ save_ save_chem_comp_dfbp-o _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_dfbp-o _Chem_comp.Entry_ID 17103 _Chem_comp.ID dfbp-o _Chem_comp.Provenance . _Chem_comp.Name '2',4'-difluoro (1,1'-biphenyl)-4-yloxy acetic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C14 H9 O3 2F' _Chem_comp.Formula_weight 197.239 _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 dfbp-o_pub.png _Chem_comp.Image_file_format png _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17103 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 cNTnC '[U-99% 13C; U-99% 15N]' . . 1 $cNTnC . . . 0.5 1 mM . . . . 17103 1 2 cTnI 'natural abundance' . . 2 $cTnI . . . 2 4 mM . . . . 17103 1 3 '2',4'-difluoro (1,1'-biphenyl)-4-yloxy acetic acid' 'natural abundance' . . 4 $dfbp-o . . . 2 4 mM . . . . 17103 1 4 Calcium 'natural abundance' . . 3 $CA . . . 2 4 mM . . . . 17103 1 5 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 17103 1 6 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 17103 1 7 Imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 17103 1 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17103 1 9 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17103 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 17103 _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' 0.1 . M 17103 1 pH 6.8 . pH 17103 1 pressure 1 . atm 17103 1 temperature 273 . K 17103 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17103 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.24 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17103 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17103 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17103 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17103 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _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 17103 _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 . 500 . . . 17103 1 2 spectrometer_2 Varian Unity . 600 . . . 17103 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 17103 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17103 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17103 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17103 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17103 1 5 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17103 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17103 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17103 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17103 1 9 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17103 1 10 '2D 13C, 15N Filtered NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17103 1 11 '2D 13C,15N Filtered TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17103 1 12 '2D 1H-19F HOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17103 1 13 '3D 13C filtered, edited NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17103 1 stop_ 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 17103 _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 internal indirect 0.25 . . . 1 $entry_citation . . 1 $entry_citation 17103 1 F 19 TFA 'Aliphatic fluorine' . . . . ppm 0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 17103 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . 1 $entry_citation . . 1 $entry_citation 17103 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.1 . . . 1 $entry_citation . . 1 $entry_citation 17103 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 17103 _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 7 '3D 1H-13C NOESY' . . . 17103 1 8 '3D 1H-15N NOESY' . . . 17103 1 10 '2D 13C, 15N Filtered NOESY' . . . 17103 1 12 '2D 1H-19F HOESY' . . . 17103 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 HE1 H 1 2.122 0.02 . 1 . . . . 1 M HE1 . 17103 1 2 . 1 1 1 1 MET HE2 H 1 2.122 0.02 . 1 . . . . 1 M HE1 . 17103 1 3 . 1 1 1 1 MET HE3 H 1 2.122 0.02 . 1 . . . . 1 M HE1 . 17103 1 4 . 1 1 1 1 MET CE C 13 16.971 0.5 . 1 . . . . 1 M CE . 17103 1 5 . 1 1 2 2 ASP HA H 1 4.642 0.02 . 1 . . . . 2 D HA . 17103 1 6 . 1 1 2 2 ASP HB2 H 1 2.704 0.02 . 1 . . . . 2 D HB1 . 17103 1 7 . 1 1 2 2 ASP CA C 13 54.797 0.5 . 1 . . . . 2 D CA . 17103 1 8 . 1 1 2 2 ASP CB C 13 41.653 0.5 . 1 . . . . 2 D CB . 17103 1 9 . 1 1 3 3 ASP H H 1 8.517 0.02 . 1 . . . . 3 D HN . 17103 1 10 . 1 1 3 3 ASP HA H 1 4.491 0.02 . 1 . . . . 3 D HA . 17103 1 11 . 1 1 3 3 ASP HB2 H 1 2.707 0.02 . 2 . . . . 3 D HB1 . 17103 1 12 . 1 1 3 3 ASP HB3 H 1 2.693 0.02 . 2 . . . . 3 D HB2 . 17103 1 13 . 1 1 3 3 ASP CA C 13 56.006 0.5 . 1 . . . . 3 D CA . 17103 1 14 . 1 1 3 3 ASP CB C 13 41.262 0.5 . 1 . . . . 3 D CB . 17103 1 15 . 1 1 3 3 ASP N N 15 122.345 0.5 . 1 . . . . 3 D N . 17103 1 16 . 1 1 4 4 ILE H H 1 8.174 0.02 . 1 . . . . 4 I HN . 17103 1 17 . 1 1 4 4 ILE HA H 1 3.910 0.02 . 1 . . . . 4 I HA . 17103 1 18 . 1 1 4 4 ILE HB H 1 1.666 0.02 . 1 . . . . 4 I HB . 17103 1 19 . 1 1 4 4 ILE HD11 H 1 0.686 0.02 . 1 . . . . 4 I HD11 . 17103 1 20 . 1 1 4 4 ILE HD12 H 1 0.686 0.02 . 1 . . . . 4 I HD11 . 17103 1 21 . 1 1 4 4 ILE HD13 H 1 0.686 0.02 . 1 . . . . 4 I HD11 . 17103 1 22 . 1 1 4 4 ILE HG12 H 1 0.922 0.02 . 2 . . . . 4 I HG11 . 17103 1 23 . 1 1 4 4 ILE HG13 H 1 0.911 0.02 . 2 . . . . 4 I HG12 . 17103 1 24 . 1 1 4 4 ILE HG21 H 1 0.577 0.02 . 1 . . . . 4 I HG21 . 17103 1 25 . 1 1 4 4 ILE HG22 H 1 0.577 0.02 . 1 . . . . 4 I HG21 . 17103 1 26 . 1 1 4 4 ILE HG23 H 1 0.577 0.02 . 1 . . . . 4 I HG21 . 17103 1 27 . 1 1 4 4 ILE CA C 13 63.663 0.5 . 1 . . . . 4 I CA . 17103 1 28 . 1 1 4 4 ILE CB C 13 37.817 0.5 . 1 . . . . 4 I CB . 17103 1 29 . 1 1 4 4 ILE CD1 C 13 13.427 0.5 . 1 . . . . 4 I CD1 . 17103 1 30 . 1 1 4 4 ILE CG1 C 13 26.953 0.5 . 1 . . . . 4 I CG1 . 17103 1 31 . 1 1 4 4 ILE CG2 C 13 17.195 0.5 . 1 . . . . 4 I CG2 . 17103 1 32 . 1 1 4 4 ILE N N 15 119.363 0.5 . 1 . . . . 4 I N . 17103 1 33 . 1 1 5 5 TYR H H 1 7.679 0.02 . 1 . . . . 5 Y HN . 17103 1 34 . 1 1 5 5 TYR HA H 1 4.417 0.02 . 1 . . . . 5 Y HA . 17103 1 35 . 1 1 5 5 TYR HB2 H 1 2.931 0.02 . 2 . . . . 5 Y HB1 . 17103 1 36 . 1 1 5 5 TYR HB3 H 1 3.075 0.02 . 2 . . . . 5 Y HB2 . 17103 1 37 . 1 1 5 5 TYR HD1 H 1 7.055 0.02 . 3 . . . . 5 Y HD1 . 17103 1 38 . 1 1 5 5 TYR HE1 H 1 6.809 0.02 . 3 . . . . 5 Y HE1 . 17103 1 39 . 1 1 5 5 TYR CA C 13 59.762 0.5 . 1 . . . . 5 Y CA . 17103 1 40 . 1 1 5 5 TYR CB C 13 37.748 0.5 . 1 . . . . 5 Y CB . 17103 1 41 . 1 1 5 5 TYR N N 15 121.109 0.5 . 1 . . . . 5 Y N . 17103 1 42 . 1 1 6 6 LYS H H 1 7.925 0.02 . 1 . . . . 6 K HN . 17103 1 43 . 1 1 6 6 LYS HA H 1 3.973 0.02 . 1 . . . . 6 K HA . 17103 1 44 . 1 1 6 6 LYS HB2 H 1 1.854 0.02 . 1 . . . . 6 K HB1 . 17103 1 45 . 1 1 6 6 LYS HD2 H 1 1.711 0.02 . 1 . . . . 6 K HD1 . 17103 1 46 . 1 1 6 6 LYS HE2 H 1 2.996 0.02 . 2 . . . . 6 K HE1 . 17103 1 47 . 1 1 6 6 LYS HE3 H 1 2.991 0.02 . 2 . . . . 6 K HE2 . 17103 1 48 . 1 1 6 6 LYS HG2 H 1 1.367 0.02 . 1 . . . . 6 K HG1 . 17103 1 49 . 1 1 6 6 LYS HG3 H 1 1.503 0.02 . 2 . . . . 6 K HG2 . 17103 1 50 . 1 1 6 6 LYS HZ1 H 1 7.699 0.02 . 1 . . . . 6 K HZ1 . 17103 1 51 . 1 1 6 6 LYS HZ2 H 1 7.699 0.02 . 1 . . . . 6 K HZ1 . 17103 1 52 . 1 1 6 6 LYS HZ3 H 1 7.699 0.02 . 1 . . . . 6 K HZ1 . 17103 1 53 . 1 1 6 6 LYS CA C 13 59.406 0.5 . 1 . . . . 6 K CA . 17103 1 54 . 1 1 6 6 LYS CB C 13 32.382 0.5 . 1 . . . . 6 K CB . 17103 1 55 . 1 1 6 6 LYS CD C 13 29.343 0.5 . 1 . . . . 6 K CD . 17103 1 56 . 1 1 6 6 LYS CE C 13 12.097 0.5 . 1 . . . . 6 K CE . 17103 1 57 . 1 1 6 6 LYS CG C 13 25.110 0.5 . 1 . . . . 6 K CG . 17103 1 58 . 1 1 6 6 LYS N N 15 120.707 0.5 . 1 . . . . 6 K N . 17103 1 59 . 1 1 7 7 ALA H H 1 7.924 0.02 . 1 . . . . 7 A HN . 17103 1 60 . 1 1 7 7 ALA HA H 1 4.149 0.02 . 1 . . . . 7 A HA . 17103 1 61 . 1 1 7 7 ALA HB1 H 1 1.398 0.02 . 1 . . . . 7 A HB1 . 17103 1 62 . 1 1 7 7 ALA HB2 H 1 1.398 0.02 . 1 . . . . 7 A HB1 . 17103 1 63 . 1 1 7 7 ALA HB3 H 1 1.398 0.02 . 1 . . . . 7 A HB1 . 17103 1 64 . 1 1 7 7 ALA CA C 13 54.562 0.5 . 1 . . . . 7 A CA . 17103 1 65 . 1 1 7 7 ALA CB C 13 18.064 0.5 . 1 . . . . 7 A CB . 17103 1 66 . 1 1 7 7 ALA N N 15 120.366 0.5 . 1 . . . . 7 A N . 17103 1 67 . 1 1 8 8 ALA H H 1 7.520 0.02 . 1 . . . . 8 A HN . 17103 1 68 . 1 1 8 8 ALA HA H 1 4.169 0.02 . 1 . . . . 8 A HA . 17103 1 69 . 1 1 8 8 ALA HB1 H 1 1.530 0.02 . 1 . . . . 8 A HB1 . 17103 1 70 . 1 1 8 8 ALA HB2 H 1 1.530 0.02 . 1 . . . . 8 A HB1 . 17103 1 71 . 1 1 8 8 ALA HB3 H 1 1.530 0.02 . 1 . . . . 8 A HB1 . 17103 1 72 . 1 1 8 8 ALA CA C 13 54.591 0.5 . 1 . . . . 8 A CA . 17103 1 73 . 1 1 8 8 ALA CB C 13 18.573 0.5 . 1 . . . . 8 A CB . 17103 1 74 . 1 1 8 8 ALA N N 15 119.939 0.5 . 1 . . . . 8 A N . 17103 1 75 . 1 1 9 9 VAL H H 1 8.012 0.02 . 1 . . . . 9 V HN . 17103 1 76 . 1 1 9 9 VAL HA H 1 3.570 0.02 . 1 . . . . 9 V HA . 17103 1 77 . 1 1 9 9 VAL HB H 1 2.202 0.02 . 1 . . . . 9 V HB . 17103 1 78 . 1 1 9 9 VAL HG11 H 1 0.914 0.02 . 1 . . . . 9 V HG11 . 17103 1 79 . 1 1 9 9 VAL HG12 H 1 0.914 0.02 . 1 . . . . 9 V HG11 . 17103 1 80 . 1 1 9 9 VAL HG13 H 1 0.914 0.02 . 1 . . . . 9 V HG11 . 17103 1 81 . 1 1 9 9 VAL HG21 H 1 0.969 0.02 . 2 . . . . 9 V HG21 . 17103 1 82 . 1 1 9 9 VAL HG22 H 1 0.969 0.02 . 2 . . . . 9 V HG21 . 17103 1 83 . 1 1 9 9 VAL HG23 H 1 0.969 0.02 . 2 . . . . 9 V HG21 . 17103 1 84 . 1 1 9 9 VAL CA C 13 66.097 0.5 . 1 . . . . 9 V CA . 17103 1 85 . 1 1 9 9 VAL CB C 13 31.820 0.5 . 1 . . . . 9 V CB . 17103 1 86 . 1 1 9 9 VAL CG1 C 13 21.959 0.5 . 1 . . . . 9 V CG1 . 17103 1 87 . 1 1 9 9 VAL CG2 C 13 23.282 0.5 . 1 . . . . 9 V CG2 . 17103 1 88 . 1 1 9 9 VAL N N 15 118.872 0.5 . 1 . . . . 9 V N . 17103 1 89 . 1 1 10 10 GLU H H 1 7.781 0.02 . 1 . . . . 10 E HN . 17103 1 90 . 1 1 10 10 GLU HA H 1 4.107 0.02 . 1 . . . . 10 E HA . 17103 1 91 . 1 1 10 10 GLU HB2 H 1 2.139 0.02 . 2 . . . . 10 E HB1 . 17103 1 92 . 1 1 10 10 GLU HG2 H 1 2.332 0.02 . 1 . . . . 10 E HG1 . 17103 1 93 . 1 1 10 10 GLU HG3 H 1 2.426 0.02 . 1 . . . . 10 E HG2 . 17103 1 94 . 1 1 10 10 GLU CA C 13 58.252 0.5 . 1 . . . . 10 E CA . 17103 1 95 . 1 1 10 10 GLU CB C 13 29.527 0.5 . 1 . . . . 10 E CB . 17103 1 96 . 1 1 10 10 GLU CG C 13 36.514 0.5 . 1 . . . . 10 E CG . 17103 1 97 . 1 1 10 10 GLU N N 15 118.559 0.5 . 1 . . . . 10 E N . 17103 1 98 . 1 1 11 11 GLN H H 1 7.381 0.02 . 1 . . . . 11 Q HN . 17103 1 99 . 1 1 11 11 GLN HA H 1 4.306 0.02 . 1 . . . . 11 Q HA . 17103 1 100 . 1 1 11 11 GLN HB2 H 1 2.050 0.02 . 2 . . . . 11 Q HB1 . 17103 1 101 . 1 1 11 11 GLN HB3 H 1 2.331 0.02 . 2 . . . . 11 Q HB2 . 17103 1 102 . 1 1 11 11 GLN HE22 H 1 7.438 0.02 . 2 . . . . 11 Q HE22 . 17103 1 103 . 1 1 11 11 GLN HG2 H 1 2.482 0.02 . 2 . . . . 11 Q HG1 . 17103 1 104 . 1 1 11 11 GLN CA C 13 55.598 0.5 . 1 . . . . 11 Q CA . 17103 1 105 . 1 1 11 11 GLN CB C 13 29.413 0.5 . 1 . . . . 11 Q CB . 17103 1 106 . 1 1 11 11 GLN CG C 13 34.146 0.5 . 1 . . . . 11 Q CG . 17103 1 107 . 1 1 11 11 GLN N N 15 114.895 0.5 . 1 . . . . 11 Q N . 17103 1 108 . 1 1 12 12 LEU H H 1 7.372 0.02 . 1 . . . . 12 L HN . 17103 1 109 . 1 1 12 12 LEU HA H 1 4.504 0.02 . 1 . . . . 12 L HA . 17103 1 110 . 1 1 12 12 LEU HB2 H 1 1.432 0.02 . 1 . . . . 12 L HB1 . 17103 1 111 . 1 1 12 12 LEU HB3 H 1 1.923 0.02 . 1 . . . . 12 L HB2 . 17103 1 112 . 1 1 12 12 LEU HD11 H 1 0.922 0.02 . 1 . . . . 12 L HD11 . 17103 1 113 . 1 1 12 12 LEU HD12 H 1 0.922 0.02 . 1 . . . . 12 L HD11 . 17103 1 114 . 1 1 12 12 LEU HD13 H 1 0.922 0.02 . 1 . . . . 12 L HD11 . 17103 1 115 . 1 1 12 12 LEU HD21 H 1 0.964 0.02 . 2 . . . . 12 L HD21 . 17103 1 116 . 1 1 12 12 LEU HD22 H 1 0.964 0.02 . 2 . . . . 12 L HD21 . 17103 1 117 . 1 1 12 12 LEU HD23 H 1 0.964 0.02 . 2 . . . . 12 L HD21 . 17103 1 118 . 1 1 12 12 LEU HG H 1 2.152 0.02 . 1 . . . . 12 L HG . 17103 1 119 . 1 1 12 12 LEU CA C 13 55.125 0.5 . 1 . . . . 12 L CA . 17103 1 120 . 1 1 12 12 LEU CB C 13 43.193 0.5 . 1 . . . . 12 L CB . 17103 1 121 . 1 1 12 12 LEU CD1 C 13 23.154 0.5 . 1 . . . . 12 L CD1 . 17103 1 122 . 1 1 12 12 LEU CD2 C 13 27.335 0.5 . 1 . . . . 12 L CD2 . 17103 1 123 . 1 1 12 12 LEU CG C 13 26.421 0.5 . 1 . . . . 12 L CG . 17103 1 124 . 1 1 12 12 LEU N N 15 120.693 0.5 . 1 . . . . 12 L N . 17103 1 125 . 1 1 13 13 THR H H 1 8.913 0.02 . 1 . . . . 13 T HN . 17103 1 126 . 1 1 13 13 THR HA H 1 4.450 0.02 . 1 . . . . 13 T HA . 17103 1 127 . 1 1 13 13 THR HB H 1 4.798 0.02 . 1 . . . . 13 T HB . 17103 1 128 . 1 1 13 13 THR HG21 H 1 1.391 0.02 . 1 . . . . 13 T HG21 . 17103 1 129 . 1 1 13 13 THR HG22 H 1 1.391 0.02 . 1 . . . . 13 T HG21 . 17103 1 130 . 1 1 13 13 THR HG23 H 1 1.391 0.02 . 1 . . . . 13 T HG21 . 17103 1 131 . 1 1 13 13 THR CA C 13 60.735 0.5 . 1 . . . . 13 T CA . 17103 1 132 . 1 1 13 13 THR CB C 13 71.073 0.5 . 1 . . . . 13 T CB . 17103 1 133 . 1 1 13 13 THR CG2 C 13 21.851 0.5 . 1 . . . . 13 T CG2 . 17103 1 134 . 1 1 13 13 THR N N 15 113.791 0.5 . 1 . . . . 13 T N . 17103 1 135 . 1 1 14 14 GLU H H 1 9.000 0.02 . 1 . . . . 14 E HN . 17103 1 136 . 1 1 14 14 GLU HA H 1 3.983 0.02 . 1 . . . . 14 E HA . 17103 1 137 . 1 1 14 14 GLU HB2 H 1 2.055 0.02 . 2 . . . . 14 E HB1 . 17103 1 138 . 1 1 14 14 GLU HB3 H 1 2.045 0.02 . 2 . . . . 14 E HB2 . 17103 1 139 . 1 1 14 14 GLU HG2 H 1 2.369 0.02 . 1 . . . . 14 E HG1 . 17103 1 140 . 1 1 14 14 GLU HG3 H 1 2.315 0.02 . 2 . . . . 14 E HG2 . 17103 1 141 . 1 1 14 14 GLU CA C 13 59.805 0.5 . 1 . . . . 14 E CA . 17103 1 142 . 1 1 14 14 GLU CB C 13 29.344 0.5 . 1 . . . . 14 E CB . 17103 1 143 . 1 1 14 14 GLU CG C 13 36.165 0.5 . 1 . . . . 14 E CG . 17103 1 144 . 1 1 14 14 GLU N N 15 121.667 0.5 . 1 . . . . 14 E N . 17103 1 145 . 1 1 15 15 GLU H H 1 8.565 0.02 . 1 . . . . 15 E HN . 17103 1 146 . 1 1 15 15 GLU HA H 1 4.042 0.02 . 1 . . . . 15 E HA . 17103 1 147 . 1 1 15 15 GLU HB2 H 1 1.938 0.02 . 2 . . . . 15 E HB1 . 17103 1 148 . 1 1 15 15 GLU HB3 H 1 2.065 0.02 . 2 . . . . 15 E HB2 . 17103 1 149 . 1 1 15 15 GLU HG2 H 1 2.300 0.02 . 1 . . . . 15 E HG1 . 17103 1 150 . 1 1 15 15 GLU CA C 13 60.303 0.5 . 1 . . . . 15 E CA . 17103 1 151 . 1 1 15 15 GLU CB C 13 29.216 0.5 . 1 . . . . 15 E CB . 17103 1 152 . 1 1 15 15 GLU CG C 13 36.824 0.5 . 1 . . . . 15 E CG . 17103 1 153 . 1 1 15 15 GLU N N 15 117.743 0.5 . 1 . . . . 15 E N . 17103 1 154 . 1 1 16 16 GLN H H 1 7.843 0.02 . 1 . . . . 16 Q HN . 17103 1 155 . 1 1 16 16 GLN HA H 1 3.902 0.02 . 1 . . . . 16 Q HA . 17103 1 156 . 1 1 16 16 GLN HB2 H 1 1.664 0.02 . 2 . . . . 16 Q HB1 . 17103 1 157 . 1 1 16 16 GLN HE21 H 1 6.837 0.02 . 2 . . . . 16 Q HE21 . 17103 1 158 . 1 1 16 16 GLN HE22 H 1 7.476 0.02 . 2 . . . . 16 Q HE22 . 17103 1 159 . 1 1 16 16 GLN HG2 H 1 2.290 0.02 . 1 . . . . 16 Q HG1 . 17103 1 160 . 1 1 16 16 GLN HG3 H 1 2.351 0.02 . 2 . . . . 16 Q HG2 . 17103 1 161 . 1 1 16 16 GLN CA C 13 58.782 0.5 . 1 . . . . 16 Q CA . 17103 1 162 . 1 1 16 16 GLN CB C 13 29.767 0.5 . 1 . . . . 16 Q CB . 17103 1 163 . 1 1 16 16 GLN CG C 13 34.996 0.5 . 1 . . . . 16 Q CG . 17103 1 164 . 1 1 16 16 GLN N N 15 119.300 0.5 . 1 . . . . 16 Q N . 17103 1 165 . 1 1 17 17 LYS H H 1 8.534 0.02 . 1 . . . . 17 K HN . 17103 1 166 . 1 1 17 17 LYS HA H 1 4.010 0.02 . 1 . . . . 17 K HA . 17103 1 167 . 1 1 17 17 LYS HB2 H 1 2.021 0.02 . 1 . . . . 17 K HB1 . 17103 1 168 . 1 1 17 17 LYS HB3 H 1 2.011 0.02 . 2 . . . . 17 K HB2 . 17103 1 169 . 1 1 17 17 LYS HD2 H 1 1.757 0.02 . 1 . . . . 17 K HD1 . 17103 1 170 . 1 1 17 17 LYS HE2 H 1 2.952 0.02 . 1 . . . . 17 K HE1 . 17103 1 171 . 1 1 17 17 LYS HG2 H 1 1.456 0.02 . 2 . . . . 17 K HG1 . 17103 1 172 . 1 1 17 17 LYS HG3 H 1 1.436 0.02 . 2 . . . . 17 K HG2 . 17103 1 173 . 1 1 17 17 LYS CA C 13 61.729 0.5 . 1 . . . . 17 K CA . 17103 1 174 . 1 1 17 17 LYS CB C 13 32.104 0.5 . 1 . . . . 17 K CB . 17103 1 175 . 1 1 17 17 LYS CE C 13 41.977 0.5 . 1 . . . . 17 K CE . 17103 1 176 . 1 1 17 17 LYS N N 15 118.775 0.5 . 1 . . . . 17 K N . 17103 1 177 . 1 1 18 18 ASN H H 1 8.540 0.02 . 1 . . . . 18 N HN . 17103 1 178 . 1 1 18 18 ASN HA H 1 4.570 0.02 . 1 . . . . 18 N HA . 17103 1 179 . 1 1 18 18 ASN HB2 H 1 2.987 0.02 . 2 . . . . 18 N HB1 . 17103 1 180 . 1 1 18 18 ASN HB3 H 1 2.810 0.02 . 1 . . . . 18 N HB2 . 17103 1 181 . 1 1 18 18 ASN HD21 H 1 6.988 0.02 . 2 . . . . 18 N HD21 . 17103 1 182 . 1 1 18 18 ASN HD22 H 1 7.614 0.02 . 2 . . . . 18 N HD22 . 17103 1 183 . 1 1 18 18 ASN CA C 13 55.917 0.5 . 1 . . . . 18 N CA . 17103 1 184 . 1 1 18 18 ASN CB C 13 37.840 0.5 . 1 . . . . 18 N CB . 17103 1 185 . 1 1 18 18 ASN N N 15 117.734 0.5 . 1 . . . . 18 N N . 17103 1 186 . 1 1 19 19 GLU H H 1 8.000 0.02 . 1 . . . . 19 E HN . 17103 1 187 . 1 1 19 19 GLU HA H 1 4.181 0.02 . 1 . . . . 19 E HA . 17103 1 188 . 1 1 19 19 GLU HB2 H 1 1.923 0.02 . 2 . . . . 19 E HB1 . 17103 1 189 . 1 1 19 19 GLU HB3 H 1 2.031 0.02 . 2 . . . . 19 E HB2 . 17103 1 190 . 1 1 19 19 GLU HG2 H 1 2.165 0.02 . 2 . . . . 19 E HG1 . 17103 1 191 . 1 1 19 19 GLU HG3 H 1 2.352 0.02 . 1 . . . . 19 E HG2 . 17103 1 192 . 1 1 19 19 GLU CA C 13 59.632 0.5 . 1 . . . . 19 E CA . 17103 1 193 . 1 1 19 19 GLU CB C 13 29.362 0.5 . 1 . . . . 19 E CB . 17103 1 194 . 1 1 19 19 GLU CG C 13 36.648 0.5 . 1 . . . . 19 E CG . 17103 1 195 . 1 1 19 19 GLU N N 15 123.453 0.5 . 1 . . . . 19 E N . 17103 1 196 . 1 1 20 20 PHE H H 1 8.417 0.02 . 1 . . . . 20 F HN . 17103 1 197 . 1 1 20 20 PHE HA H 1 4.901 0.02 . 1 . . . . 20 F HA . 17103 1 198 . 1 1 20 20 PHE HB2 H 1 3.464 0.02 . 1 . . . . 20 F HB1 . 17103 1 199 . 1 1 20 20 PHE HB3 H 1 3.458 0.02 . 2 . . . . 20 F HB2 . 17103 1 200 . 1 1 20 20 PHE HD1 H 1 7.247 0.02 . 3 . . . . 20 F HD1 . 17103 1 201 . 1 1 20 20 PHE HE1 H 1 7.403 0.02 . 3 . . . . 20 F HE1 . 17103 1 202 . 1 1 20 20 PHE HZ H 1 7.513 0.02 . 1 . . . . 20 F HZ . 17103 1 203 . 1 1 20 20 PHE CA C 13 59.798 0.5 . 1 . . . . 20 F CA . 17103 1 204 . 1 1 20 20 PHE CB C 13 38.007 0.5 . 1 . . . . 20 F CB . 17103 1 205 . 1 1 20 20 PHE N N 15 117.717 0.5 . 1 . . . . 20 F N . 17103 1 206 . 1 1 21 21 LYS H H 1 8.892 0.02 . 1 . . . . 21 K HN . 17103 1 207 . 1 1 21 21 LYS HA H 1 4.018 0.02 . 1 . . . . 21 K HA . 17103 1 208 . 1 1 21 21 LYS HB2 H 1 1.748 0.02 . 2 . . . . 21 K HB1 . 17103 1 209 . 1 1 21 21 LYS HB3 H 1 2.041 0.02 . 2 . . . . 21 K HB2 . 17103 1 210 . 1 1 21 21 LYS HD2 H 1 0.422 0.02 . 2 . . . . 21 K HD1 . 17103 1 211 . 1 1 21 21 LYS HD3 H 1 1.474 0.02 . 2 . . . . 21 K HD2 . 17103 1 212 . 1 1 21 21 LYS HE2 H 1 2.685 0.02 . 2 . . . . 21 K HE1 . 17103 1 213 . 1 1 21 21 LYS HG2 H 1 1.187 0.02 . 1 . . . . 21 K HG1 . 17103 1 214 . 1 1 21 21 LYS CA C 13 58.669 0.5 . 1 . . . . 21 K CA . 17103 1 215 . 1 1 21 21 LYS CB C 13 31.742 0.5 . 1 . . . . 21 K CB . 17103 1 216 . 1 1 21 21 LYS CD C 13 27.192 0.5 . 1 . . . . 21 K CD . 17103 1 217 . 1 1 21 21 LYS CE C 13 12.263 0.5 . 1 . . . . 21 K CE . 17103 1 218 . 1 1 21 21 LYS CG C 13 24.495 0.5 . 1 . . . . 21 K CG . 17103 1 219 . 1 1 21 21 LYS N N 15 122.427 0.5 . 1 . . . . 21 K N . 17103 1 220 . 1 1 22 22 ALA H H 1 7.865 0.02 . 1 . . . . 22 A HN . 17103 1 221 . 1 1 22 22 ALA HA H 1 4.196 0.02 . 1 . . . . 22 A HA . 17103 1 222 . 1 1 22 22 ALA HB1 H 1 1.560 0.02 . 1 . . . . 22 A HB1 . 17103 1 223 . 1 1 22 22 ALA HB2 H 1 1.560 0.02 . 1 . . . . 22 A HB1 . 17103 1 224 . 1 1 22 22 ALA HB3 H 1 1.560 0.02 . 1 . . . . 22 A HB1 . 17103 1 225 . 1 1 22 22 ALA CA C 13 55.108 0.5 . 1 . . . . 22 A CA . 17103 1 226 . 1 1 22 22 ALA CB C 13 17.682 0.5 . 1 . . . . 22 A CB . 17103 1 227 . 1 1 22 22 ALA N N 15 121.299 0.5 . 1 . . . . 22 A N . 17103 1 228 . 1 1 23 23 ALA H H 1 7.932 0.02 . 1 . . . . 23 A HN . 17103 1 229 . 1 1 23 23 ALA HA H 1 4.094 0.02 . 1 . . . . 23 A HA . 17103 1 230 . 1 1 23 23 ALA HB1 H 1 1.859 0.02 . 1 . . . . 23 A HB1 . 17103 1 231 . 1 1 23 23 ALA HB2 H 1 1.859 0.02 . 1 . . . . 23 A HB1 . 17103 1 232 . 1 1 23 23 ALA HB3 H 1 1.859 0.02 . 1 . . . . 23 A HB1 . 17103 1 233 . 1 1 23 23 ALA CA C 13 55.113 0.5 . 1 . . . . 23 A CA . 17103 1 234 . 1 1 23 23 ALA CB C 13 18.889 0.5 . 1 . . . . 23 A CB . 17103 1 235 . 1 1 23 23 ALA N N 15 118.974 0.5 . 1 . . . . 23 A N . 17103 1 236 . 1 1 24 24 PHE H H 1 8.881 0.02 . 1 . . . . 24 F HN . 17103 1 237 . 1 1 24 24 PHE HA H 1 3.479 0.02 . 1 . . . . 24 F HA . 17103 1 238 . 1 1 24 24 PHE HB2 H 1 2.936 0.02 . 1 . . . . 24 F HB1 . 17103 1 239 . 1 1 24 24 PHE HB3 H 1 3.219 0.02 . 1 . . . . 24 F HB2 . 17103 1 240 . 1 1 24 24 PHE HD1 H 1 6.592 0.02 . 3 . . . . 24 F HD1 . 17103 1 241 . 1 1 24 24 PHE HE1 H 1 -2.790 0.02 . 3 . . . . 24 F HE1 . 17103 1 242 . 1 1 24 24 PHE HZ H 1 7.582 0.02 . 1 . . . . 24 F HZ . 17103 1 243 . 1 1 24 24 PHE CA C 13 62.389 0.5 . 1 . . . . 24 F CA . 17103 1 244 . 1 1 24 24 PHE CB C 13 39.795 0.5 . 1 . . . . 24 F CB . 17103 1 245 . 1 1 24 24 PHE N N 15 120.931 0.5 . 1 . . . . 24 F N . 17103 1 246 . 1 1 25 25 ASP H H 1 8.627 0.02 . 1 . . . . 25 D HN . 17103 1 247 . 1 1 25 25 ASP HA H 1 4.238 0.02 . 1 . . . . 25 D HA . 17103 1 248 . 1 1 25 25 ASP HB2 H 1 2.506 0.02 . 1 . . . . 25 D HB1 . 17103 1 249 . 1 1 25 25 ASP HB3 H 1 2.760 0.02 . 1 . . . . 25 D HB2 . 17103 1 250 . 1 1 25 25 ASP CA C 13 56.960 0.5 . 1 . . . . 25 D CA . 17103 1 251 . 1 1 25 25 ASP CB C 13 39.981 0.5 . 1 . . . . 25 D CB . 17103 1 252 . 1 1 25 25 ASP N N 15 116.610 0.5 . 1 . . . . 25 D N . 17103 1 253 . 1 1 26 26 ILE H H 1 7.240 0.02 . 1 . . . . 26 I HN . 17103 1 254 . 1 1 26 26 ILE HA H 1 3.779 0.02 . 1 . . . . 26 I HA . 17103 1 255 . 1 1 26 26 ILE HB H 1 1.977 0.02 . 1 . . . . 26 I HB . 17103 1 256 . 1 1 26 26 ILE HD11 H 1 0.830 0.02 . 1 . . . . 26 I HD11 . 17103 1 257 . 1 1 26 26 ILE HD12 H 1 0.830 0.02 . 1 . . . . 26 I HD11 . 17103 1 258 . 1 1 26 26 ILE HD13 H 1 0.830 0.02 . 1 . . . . 26 I HD11 . 17103 1 259 . 1 1 26 26 ILE HG12 H 1 1.244 0.02 . 2 . . . . 26 I HG11 . 17103 1 260 . 1 1 26 26 ILE HG13 H 1 1.702 0.02 . 2 . . . . 26 I HG12 . 17103 1 261 . 1 1 26 26 ILE HG21 H 1 0.845 0.02 . 1 . . . . 26 I HG21 . 17103 1 262 . 1 1 26 26 ILE HG22 H 1 0.845 0.02 . 1 . . . . 26 I HG21 . 17103 1 263 . 1 1 26 26 ILE HG23 H 1 0.845 0.02 . 1 . . . . 26 I HG21 . 17103 1 264 . 1 1 26 26 ILE CA C 13 63.638 0.5 . 1 . . . . 26 I CA . 17103 1 265 . 1 1 26 26 ILE CB C 13 37.620 0.5 . 1 . . . . 26 I CB . 17103 1 266 . 1 1 26 26 ILE CD1 C 13 12.904 0.5 . 1 . . . . 26 I CD1 . 17103 1 267 . 1 1 26 26 ILE CG1 C 13 28.659 0.5 . 1 . . . . 26 I CG1 . 17103 1 268 . 1 1 26 26 ILE CG2 C 13 17.657 0.5 . 1 . . . . 26 I CG2 . 17103 1 269 . 1 1 26 26 ILE N N 15 119.175 0.5 . 1 . . . . 26 I N . 17103 1 270 . 1 1 27 27 PHE H H 1 8.094 0.02 . 1 . . . . 27 F HN . 17103 1 271 . 1 1 27 27 PHE HA H 1 4.092 0.02 . 1 . . . . 27 F HA . 17103 1 272 . 1 1 27 27 PHE HB2 H 1 2.909 0.02 . 1 . . . . 27 F HB1 . 17103 1 273 . 1 1 27 27 PHE HB3 H 1 3.079 0.02 . 2 . . . . 27 F HB2 . 17103 1 274 . 1 1 27 27 PHE HD1 H 1 7.222 0.02 . 3 . . . . 27 F HD1 . 17103 1 275 . 1 1 27 27 PHE HE1 H 1 -2.750 0.02 . 3 . . . . 27 F HE1 . 17103 1 276 . 1 1 27 27 PHE HZ H 1 7.008 0.02 . 1 . . . . 27 F HZ . 17103 1 277 . 1 1 27 27 PHE CA C 13 59.973 0.5 . 1 . . . . 27 F CA . 17103 1 278 . 1 1 27 27 PHE CB C 13 39.903 0.5 . 1 . . . . 27 F CB . 17103 1 279 . 1 1 27 27 PHE N N 15 122.486 0.5 . 1 . . . . 27 F N . 17103 1 280 . 1 1 28 28 VAL H H 1 7.553 0.02 . 1 . . . . 28 V HN . 17103 1 281 . 1 1 28 28 VAL HA H 1 3.978 0.02 . 1 . . . . 28 V HA . 17103 1 282 . 1 1 28 28 VAL HB H 1 1.908 0.02 . 1 . . . . 28 V HB . 17103 1 283 . 1 1 28 28 VAL HG11 H 1 -0.007 0.02 . 1 . . . . 28 V HG11 . 17103 1 284 . 1 1 28 28 VAL HG12 H 1 -0.007 0.02 . 1 . . . . 28 V HG11 . 17103 1 285 . 1 1 28 28 VAL HG13 H 1 -0.007 0.02 . 1 . . . . 28 V HG11 . 17103 1 286 . 1 1 28 28 VAL HG21 H 1 0.588 0.02 . 1 . . . . 28 V HG21 . 17103 1 287 . 1 1 28 28 VAL HG22 H 1 0.588 0.02 . 1 . . . . 28 V HG21 . 17103 1 288 . 1 1 28 28 VAL HG23 H 1 0.588 0.02 . 1 . . . . 28 V HG21 . 17103 1 289 . 1 1 28 28 VAL CA C 13 61.432 0.5 . 1 . . . . 28 V CA . 17103 1 290 . 1 1 28 28 VAL CB C 13 31.592 0.5 . 1 . . . . 28 V CB . 17103 1 291 . 1 1 28 28 VAL CG1 C 13 21.653 0.5 . 1 . . . . 28 V CG1 . 17103 1 292 . 1 1 28 28 VAL CG2 C 13 18.318 0.5 . 1 . . . . 28 V CG2 . 17103 1 293 . 1 1 28 28 VAL N N 15 106.807 0.5 . 1 . . . . 28 V N . 17103 1 294 . 1 1 29 29 LEU H H 1 7.235 0.02 . 1 . . . . 29 L HN . 17103 1 295 . 1 1 29 29 LEU HA H 1 4.085 0.02 . 1 . . . . 29 L HA . 17103 1 296 . 1 1 29 29 LEU HB2 H 1 1.589 0.02 . 2 . . . . 29 L HB1 . 17103 1 297 . 1 1 29 29 LEU HB3 H 1 1.773 0.02 . 2 . . . . 29 L HB2 . 17103 1 298 . 1 1 29 29 LEU HD11 H 1 0.886 0.02 . 2 . . . . 29 L HD11 . 17103 1 299 . 1 1 29 29 LEU HD12 H 1 0.886 0.02 . 2 . . . . 29 L HD11 . 17103 1 300 . 1 1 29 29 LEU HD13 H 1 0.886 0.02 . 2 . . . . 29 L HD11 . 17103 1 301 . 1 1 29 29 LEU HD21 H 1 0.949 0.02 . 1 . . . . 29 L HD21 . 17103 1 302 . 1 1 29 29 LEU HD22 H 1 0.949 0.02 . 1 . . . . 29 L HD21 . 17103 1 303 . 1 1 29 29 LEU HD23 H 1 0.949 0.02 . 1 . . . . 29 L HD21 . 17103 1 304 . 1 1 29 29 LEU HG H 1 1.834 0.02 . 1 . . . . 29 L HG . 17103 1 305 . 1 1 29 29 LEU CA C 13 57.419 0.5 . 1 . . . . 29 L CA . 17103 1 306 . 1 1 29 29 LEU CB C 13 41.527 0.5 . 1 . . . . 29 L CB . 17103 1 307 . 1 1 29 29 LEU CD1 C 13 24.331 0.5 . 1 . . . . 29 L CD1 . 17103 1 308 . 1 1 29 29 LEU CD2 C 13 24.948 0.5 . 2 . . . . 29 L CD2 . 17103 1 309 . 1 1 29 29 LEU CG C 13 26.580 0.5 . 1 . . . . 29 L CG . 17103 1 310 . 1 1 29 29 LEU N N 15 125.552 0.5 . 1 . . . . 29 L N . 17103 1 311 . 1 1 30 30 GLY H H 1 8.854 0.02 . 1 . . . . 30 G HN . 17103 1 312 . 1 1 30 30 GLY HA2 H 1 3.759 0.02 . 1 . . . . 30 G HA1 . 17103 1 313 . 1 1 30 30 GLY HA3 H 1 4.097 0.02 . 1 . . . . 30 G HA2 . 17103 1 314 . 1 1 30 30 GLY CA C 13 45.398 0.5 . 1 . . . . 30 G CA . 17103 1 315 . 1 1 30 30 GLY N N 15 112.494 0.5 . 1 . . . . 30 G N . 17103 1 316 . 1 1 31 31 ALA H H 1 8.047 0.02 . 1 . . . . 31 A HN . 17103 1 317 . 1 1 31 31 ALA HA H 1 4.442 0.02 . 1 . . . . 31 A HA . 17103 1 318 . 1 1 31 31 ALA HB1 H 1 1.499 0.02 . 1 . . . . 31 A HB1 . 17103 1 319 . 1 1 31 31 ALA HB2 H 1 1.499 0.02 . 1 . . . . 31 A HB1 . 17103 1 320 . 1 1 31 31 ALA HB3 H 1 1.499 0.02 . 1 . . . . 31 A HB1 . 17103 1 321 . 1 1 31 31 ALA CA C 13 52.279 0.5 . 1 . . . . 31 A CA . 17103 1 322 . 1 1 31 31 ALA CB C 13 19.862 0.5 . 1 . . . . 31 A CB . 17103 1 323 . 1 1 31 31 ALA N N 15 124.322 0.5 . 1 . . . . 31 A N . 17103 1 324 . 1 1 32 32 GLU H H 1 9.190 0.02 . 1 . . . . 32 E HN . 17103 1 325 . 1 1 32 32 GLU HA H 1 4.088 0.02 . 1 . . . . 32 E HA . 17103 1 326 . 1 1 32 32 GLU HB2 H 1 2.055 0.02 . 2 . . . . 32 E HB1 . 17103 1 327 . 1 1 32 32 GLU HG2 H 1 2.324 0.02 . 1 . . . . 32 E HG1 . 17103 1 328 . 1 1 32 32 GLU CA C 13 58.952 0.5 . 1 . . . . 32 E CA . 17103 1 329 . 1 1 32 32 GLU CB C 13 29.822 0.5 . 1 . . . . 32 E CB . 17103 1 330 . 1 1 32 32 GLU CG C 13 36.354 0.5 . 1 . . . . 32 E CG . 17103 1 331 . 1 1 32 32 GLU N N 15 125.138 0.5 . 1 . . . . 32 E N . 17103 1 332 . 1 1 33 33 ASP H H 1 8.163 0.02 . 1 . . . . 33 D HN . 17103 1 333 . 1 1 33 33 ASP HA H 1 4.709 0.02 . 1 . . . . 33 D HA . 17103 1 334 . 1 1 33 33 ASP HB2 H 1 2.629 0.02 . 2 . . . . 33 D HB1 . 17103 1 335 . 1 1 33 33 ASP HB3 H 1 3.009 0.02 . 1 . . . . 33 D HB2 . 17103 1 336 . 1 1 33 33 ASP CA C 13 52.902 0.5 . 1 . . . . 33 D CA . 17103 1 337 . 1 1 33 33 ASP CB C 13 41.056 0.5 . 1 . . . . 33 D CB . 17103 1 338 . 1 1 33 33 ASP N N 15 115.512 0.5 . 1 . . . . 33 D N . 17103 1 339 . 1 1 34 34 GLY H H 1 7.559 0.02 . 1 . . . . 34 G HN . 17103 1 340 . 1 1 34 34 GLY HA2 H 1 3.862 0.02 . 1 . . . . 34 G HA1 . 17103 1 341 . 1 1 34 34 GLY HA3 H 1 4.027 0.02 . 1 . . . . 34 G HA2 . 17103 1 342 . 1 1 34 34 GLY CA C 13 46.616 0.5 . 1 . . . . 34 G CA . 17103 1 343 . 1 1 34 34 GLY N N 15 105.827 0.5 . 1 . . . . 34 G N . 17103 1 344 . 1 1 35 35 CYS H H 1 7.468 0.02 . 1 . . . . 35 C HN . 17103 1 345 . 1 1 35 35 CYS HA H 1 4.992 0.02 . 1 . . . . 35 C HA . 17103 1 346 . 1 1 35 35 CYS HB2 H 1 2.469 0.02 . 1 . . . . 35 C HB1 . 17103 1 347 . 1 1 35 35 CYS HB3 H 1 2.762 0.02 . 1 . . . . 35 C HB2 . 17103 1 348 . 1 1 35 35 CYS CA C 13 57.716 0.5 . 1 . . . . 35 C CA . 17103 1 349 . 1 1 35 35 CYS CB C 13 31.734 0.5 . 1 . . . . 35 C CB . 17103 1 350 . 1 1 35 35 CYS N N 15 114.161 0.5 . 1 . . . . 35 C N . 17103 1 351 . 1 1 36 36 ILE H H 1 8.879 0.02 . 1 . . . . 36 I HN . 17103 1 352 . 1 1 36 36 ILE HA H 1 3.764 0.02 . 1 . . . . 36 I HA . 17103 1 353 . 1 1 36 36 ILE HB H 1 1.829 0.02 . 1 . . . . 36 I HB . 17103 1 354 . 1 1 36 36 ILE HD11 H 1 0.251 0.02 . 1 . . . . 36 I HD11 . 17103 1 355 . 1 1 36 36 ILE HD12 H 1 0.251 0.02 . 1 . . . . 36 I HD11 . 17103 1 356 . 1 1 36 36 ILE HD13 H 1 0.251 0.02 . 1 . . . . 36 I HD11 . 17103 1 357 . 1 1 36 36 ILE HG12 H 1 0.178 0.02 . 1 . . . . 36 I HG11 . 17103 1 358 . 1 1 36 36 ILE HG13 H 1 1.386 0.02 . 2 . . . . 36 I HG12 . 17103 1 359 . 1 1 36 36 ILE HG21 H 1 0.762 0.02 . 1 . . . . 36 I HG21 . 17103 1 360 . 1 1 36 36 ILE HG22 H 1 0.762 0.02 . 1 . . . . 36 I HG21 . 17103 1 361 . 1 1 36 36 ILE HG23 H 1 0.762 0.02 . 1 . . . . 36 I HG21 . 17103 1 362 . 1 1 36 36 ILE CA C 13 62.486 0.5 . 1 . . . . 36 I CA . 17103 1 363 . 1 1 36 36 ILE CB C 13 39.781 0.5 . 1 . . . . 36 I CB . 17103 1 364 . 1 1 36 36 ILE CD1 C 13 14.820 0.5 . 1 . . . . 36 I CD1 . 17103 1 365 . 1 1 36 36 ILE CG1 C 13 28.393 0.5 . 1 . . . . 36 I CG1 . 17103 1 366 . 1 1 36 36 ILE CG2 C 13 17.912 0.5 . 1 . . . . 36 I CG2 . 17103 1 367 . 1 1 36 36 ILE N N 15 119.566 0.5 . 1 . . . . 36 I N . 17103 1 368 . 1 1 37 37 SER H H 1 9.467 0.02 . 1 . . . . 37 S HN . 17103 1 369 . 1 1 37 37 SER HA H 1 5.031 0.02 . 1 . . . . 37 S HA . 17103 1 370 . 1 1 37 37 SER HB2 H 1 4.197 0.02 . 2 . . . . 37 S HB1 . 17103 1 371 . 1 1 37 37 SER HB3 H 1 4.645 0.02 . 1 . . . . 37 S HB2 . 17103 1 372 . 1 1 37 37 SER CA C 13 57.114 0.5 . 1 . . . . 37 S CA . 17103 1 373 . 1 1 37 37 SER CB C 13 36.858 0.5 . 1 . . . . 37 S CB . 17103 1 374 . 1 1 37 37 SER N N 15 125.929 0.5 . 1 . . . . 37 S N . 17103 1 375 . 1 1 38 38 THR H H 1 8.769 0.02 . 1 . . . . 38 T HN . 17103 1 376 . 1 1 38 38 THR HA H 1 3.718 0.02 . 1 . . . . 38 T HA . 17103 1 377 . 1 1 38 38 THR HB H 1 4.240 0.02 . 1 . . . . 38 T HB . 17103 1 378 . 1 1 38 38 THR HG21 H 1 1.277 0.02 . 1 . . . . 38 T HG21 . 17103 1 379 . 1 1 38 38 THR HG22 H 1 1.277 0.02 . 1 . . . . 38 T HG21 . 17103 1 380 . 1 1 38 38 THR HG23 H 1 1.277 0.02 . 1 . . . . 38 T HG21 . 17103 1 381 . 1 1 38 38 THR CA C 13 66.414 0.5 . 1 . . . . 38 T CA . 17103 1 382 . 1 1 38 38 THR CB C 13 38.084 0.5 . 1 . . . . 38 T CB . 17103 1 383 . 1 1 38 38 THR CG2 C 13 22.796 0.5 . 1 . . . . 38 T CG2 . 17103 1 384 . 1 1 38 38 THR N N 15 112.321 0.5 . 1 . . . . 38 T N . 17103 1 385 . 1 1 39 39 LYS H H 1 8.035 0.02 . 1 . . . . 39 K HN . 17103 1 386 . 1 1 39 39 LYS HA H 1 4.069 0.02 . 1 . . . . 39 K HA . 17103 1 387 . 1 1 39 39 LYS HB2 H 1 1.718 0.02 . 2 . . . . 39 K HB1 . 17103 1 388 . 1 1 39 39 LYS HB3 H 1 1.805 0.02 . 2 . . . . 39 K HB2 . 17103 1 389 . 1 1 39 39 LYS HD2 H 1 1.775 0.02 . 2 . . . . 39 K HD1 . 17103 1 390 . 1 1 39 39 LYS HG2 H 1 1.298 0.02 . 2 . . . . 39 K HG1 . 17103 1 391 . 1 1 39 39 LYS HG3 H 1 1.471 0.02 . 2 . . . . 39 K HG2 . 17103 1 392 . 1 1 39 39 LYS CA C 13 59.520 0.5 . 1 . . . . 39 K CA . 17103 1 393 . 1 1 39 39 LYS CB C 13 32.256 0.5 . 1 . . . . 39 K CB . 17103 1 394 . 1 1 39 39 LYS CD C 13 29.249 0.5 . 1 . . . . 39 K CD . 17103 1 395 . 1 1 39 39 LYS CE C 13 41.806 0.5 . 1 . . . . 39 K CE . 17103 1 396 . 1 1 39 39 LYS CG C 13 24.800 0.5 . 1 . . . . 39 K CG . 17103 1 397 . 1 1 39 39 LYS N N 15 122.859 0.5 . 1 . . . . 39 K N . 17103 1 398 . 1 1 40 40 GLU H H 1 7.739 0.02 . 1 . . . . 40 E HN . 17103 1 399 . 1 1 40 40 GLU HA H 1 3.991 0.02 . 1 . . . . 40 E HA . 17103 1 400 . 1 1 40 40 GLU HB2 H 1 2.363 0.02 . 2 . . . . 40 E HB1 . 17103 1 401 . 1 1 40 40 GLU HB3 H 1 2.356 0.02 . 2 . . . . 40 E HB2 . 17103 1 402 . 1 1 40 40 GLU HG2 H 1 2.532 0.02 . 2 . . . . 40 E HG2 . 17103 1 403 . 1 1 40 40 GLU CA C 13 59.150 0.5 . 1 . . . . 40 E CA . 17103 1 404 . 1 1 40 40 GLU CB C 13 29.995 0.5 . 1 . . . . 40 E CB . 17103 1 405 . 1 1 40 40 GLU CG C 13 37.577 0.5 . 1 . . . . 40 E CG . 17103 1 406 . 1 1 40 40 GLU N N 15 119.264 0.5 . 1 . . . . 40 E N . 17103 1 407 . 1 1 41 41 LEU H H 1 8.247 0.02 . 1 . . . . 41 L HN . 17103 1 408 . 1 1 41 41 LEU HA H 1 4.155 0.02 . 1 . . . . 41 L HA . 17103 1 409 . 1 1 41 41 LEU HB2 H 1 1.363 0.02 . 1 . . . . 41 L HB1 . 17103 1 410 . 1 1 41 41 LEU HB3 H 1 1.679 0.02 . 1 . . . . 41 L HB2 . 17103 1 411 . 1 1 41 41 LEU HD11 H 1 0.847 0.02 . 1 . . . . 41 L HD11 . 17103 1 412 . 1 1 41 41 LEU HD12 H 1 0.847 0.02 . 1 . . . . 41 L HD11 . 17103 1 413 . 1 1 41 41 LEU HD13 H 1 0.847 0.02 . 1 . . . . 41 L HD11 . 17103 1 414 . 1 1 41 41 LEU HD21 H 1 0.806 0.02 . 2 . . . . 41 L HD21 . 17103 1 415 . 1 1 41 41 LEU HD22 H 1 0.806 0.02 . 2 . . . . 41 L HD21 . 17103 1 416 . 1 1 41 41 LEU HD23 H 1 0.806 0.02 . 2 . . . . 41 L HD21 . 17103 1 417 . 1 1 41 41 LEU HG H 1 1.727 0.02 . 1 . . . . 41 L HG . 17103 1 418 . 1 1 41 41 LEU CA C 13 57.824 0.5 . 1 . . . . 41 L CA . 17103 1 419 . 1 1 41 41 LEU CB C 13 42.437 0.5 . 1 . . . . 41 L CB . 17103 1 420 . 1 1 41 41 LEU CD1 C 13 26.540 0.5 . 2 . . . . 41 L CD1 . 17103 1 421 . 1 1 41 41 LEU CD2 C 13 23.195 0.5 . 1 . . . . 41 L CD2 . 17103 1 422 . 1 1 41 41 LEU CG C 13 27.258 0.5 . 1 . . . . 41 L CG . 17103 1 423 . 1 1 41 41 LEU N N 15 118.990 0.5 . 1 . . . . 41 L N . 17103 1 424 . 1 1 42 42 GLY H H 1 8.535 0.02 . 1 . . . . 42 G HN . 17103 1 425 . 1 1 42 42 GLY HA2 H 1 3.548 0.02 . 1 . . . . 42 G HA1 . 17103 1 426 . 1 1 42 42 GLY HA3 H 1 3.940 0.02 . 1 . . . . 42 G HA2 . 17103 1 427 . 1 1 42 42 GLY CA C 13 48.112 0.5 . 1 . . . . 42 G CA . 17103 1 428 . 1 1 42 42 GLY N N 15 106.186 0.5 . 1 . . . . 42 G N . 17103 1 429 . 1 1 43 43 LYS H H 1 7.327 0.02 . 1 . . . . 43 K HN . 17103 1 430 . 1 1 43 43 LYS HA H 1 4.005 0.02 . 1 . . . . 43 K HA . 17103 1 431 . 1 1 43 43 LYS HB2 H 1 2.006 0.02 . 1 . . . . 43 K HB1 . 17103 1 432 . 1 1 43 43 LYS HD2 H 1 1.760 0.02 . 1 . . . . 43 K HD1 . 17103 1 433 . 1 1 43 43 LYS HE2 H 1 2.984 0.02 . 1 . . . . 43 K HE1 . 17103 1 434 . 1 1 43 43 LYS HG2 H 1 1.388 0.02 . 1 . . . . 43 K HG1 . 17103 1 435 . 1 1 43 43 LYS CA C 13 59.911 0.5 . 1 . . . . 43 K CA . 17103 1 436 . 1 1 43 43 LYS CB C 13 32.282 0.5 . 1 . . . . 43 K CB . 17103 1 437 . 1 1 43 43 LYS CD C 13 29.565 0.5 . 1 . . . . 43 K CD . 17103 1 438 . 1 1 43 43 LYS CE C 13 42.215 0.5 . 1 . . . . 43 K CE . 17103 1 439 . 1 1 43 43 LYS CG C 13 25.162 0.5 . 1 . . . . 43 K CG . 17103 1 440 . 1 1 43 43 LYS N N 15 120.861 0.5 . 1 . . . . 43 K N . 17103 1 441 . 1 1 44 44 VAL H H 1 7.546 0.02 . 1 . . . . 44 V HN . 17103 1 442 . 1 1 44 44 VAL HA H 1 3.583 0.02 . 1 . . . . 44 V HA . 17103 1 443 . 1 1 44 44 VAL HB H 1 1.851 0.02 . 1 . . . . 44 V HB . 17103 1 444 . 1 1 44 44 VAL HG11 H 1 0.408 0.02 . 1 . . . . 44 V HG11 . 17103 1 445 . 1 1 44 44 VAL HG12 H 1 0.408 0.02 . 1 . . . . 44 V HG11 . 17103 1 446 . 1 1 44 44 VAL HG13 H 1 0.408 0.02 . 1 . . . . 44 V HG11 . 17103 1 447 . 1 1 44 44 VAL HG21 H 1 0.545 0.02 . 2 . . . . 44 V HG21 . 17103 1 448 . 1 1 44 44 VAL HG22 H 1 0.545 0.02 . 2 . . . . 44 V HG21 . 17103 1 449 . 1 1 44 44 VAL HG23 H 1 0.545 0.02 . 2 . . . . 44 V HG21 . 17103 1 450 . 1 1 44 44 VAL CA C 13 66.217 0.5 . 1 . . . . 44 V CA . 17103 1 451 . 1 1 44 44 VAL CB C 13 31.724 0.5 . 1 . . . . 44 V CB . 17103 1 452 . 1 1 44 44 VAL CG1 C 13 22.991 0.5 . 1 . . . . 44 V CG1 . 17103 1 453 . 1 1 44 44 VAL CG2 C 13 20.757 0.5 . 1 . . . . 44 V CG2 . 17103 1 454 . 1 1 44 44 VAL N N 15 119.749 0.5 . 1 . . . . 44 V N . 17103 1 455 . 1 1 45 45 MET H H 1 8.430 0.02 . 1 . . . . 45 M HN . 17103 1 456 . 1 1 45 45 MET HA H 1 4.161 0.02 . 1 . . . . 45 M HA . 17103 1 457 . 1 1 45 45 MET HB2 H 1 1.624 0.02 . 2 . . . . 45 M HB1 . 17103 1 458 . 1 1 45 45 MET HB3 H 1 2.141 0.02 . 2 . . . . 45 M HB2 . 17103 1 459 . 1 1 45 45 MET HE1 H 1 1.853 0.02 . 1 . . . . 45 M HE1 . 17103 1 460 . 1 1 45 45 MET HE2 H 1 1.853 0.02 . 1 . . . . 45 M HE1 . 17103 1 461 . 1 1 45 45 MET HE3 H 1 1.853 0.02 . 1 . . . . 45 M HE1 . 17103 1 462 . 1 1 45 45 MET HG2 H 1 2.494 0.02 . 1 . . . . 45 M HG1 . 17103 1 463 . 1 1 45 45 MET HG3 H 1 2.504 0.02 . 2 . . . . 45 M HG2 . 17103 1 464 . 1 1 45 45 MET CA C 13 58.297 0.5 . 1 . . . . 45 M CA . 17103 1 465 . 1 1 45 45 MET CB C 13 31.058 0.5 . 1 . . . . 45 M CB . 17103 1 466 . 1 1 45 45 MET CE C 13 17.962 0.5 . 1 . . . . 45 M CE . 17103 1 467 . 1 1 45 45 MET CG C 13 33.376 0.5 . 1 . . . . 45 M CG . 17103 1 468 . 1 1 45 45 MET N N 15 116.745 0.5 . 1 . . . . 45 M N . 17103 1 469 . 1 1 46 46 ARG H H 1 8.072 0.02 . 1 . . . . 46 R HN . 17103 1 470 . 1 1 46 46 ARG HA H 1 4.640 0.02 . 1 . . . . 46 R HA . 17103 1 471 . 1 1 46 46 ARG HB2 H 1 1.902 0.02 . 1 . . . . 46 R HB1 . 17103 1 472 . 1 1 46 46 ARG HB3 H 1 1.956 0.02 . 2 . . . . 46 R HB2 . 17103 1 473 . 1 1 46 46 ARG HD2 H 1 3.219 0.02 . 1 . . . . 46 R HD1 . 17103 1 474 . 1 1 46 46 ARG HD3 H 1 3.289 0.02 . 2 . . . . 46 R HD2 . 17103 1 475 . 1 1 46 46 ARG HG2 H 1 1.854 0.02 . 2 . . . . 46 R HG1 . 17103 1 476 . 1 1 46 46 ARG HG3 H 1 1.913 0.02 . 2 . . . . 46 R HG2 . 17103 1 477 . 1 1 46 46 ARG CA C 13 59.322 0.5 . 1 . . . . 46 R CA . 17103 1 478 . 1 1 46 46 ARG CB C 13 29.968 0.5 . 1 . . . . 46 R CB . 17103 1 479 . 1 1 46 46 ARG CD C 13 43.459 0.5 . 1 . . . . 46 R CD . 17103 1 480 . 1 1 46 46 ARG CG C 13 28.629 0.5 . 1 . . . . 46 R CG . 17103 1 481 . 1 1 46 46 ARG N N 15 118.854 0.5 . 1 . . . . 46 R N . 17103 1 482 . 1 1 47 47 MET H H 1 7.877 0.02 . 1 . . . . 47 M HN . 17103 1 483 . 1 1 47 47 MET HA H 1 4.213 0.02 . 1 . . . . 47 M HA . 17103 1 484 . 1 1 47 47 MET HB2 H 1 2.292 0.02 . 2 . . . . 47 M HB1 . 17103 1 485 . 1 1 47 47 MET HB3 H 1 2.412 0.02 . 2 . . . . 47 M HB2 . 17103 1 486 . 1 1 47 47 MET HE1 H 1 2.050 0.02 . 1 . . . . 47 M HE1 . 17103 1 487 . 1 1 47 47 MET HE2 H 1 2.050 0.02 . 1 . . . . 47 M HE1 . 17103 1 488 . 1 1 47 47 MET HE3 H 1 2.050 0.02 . 1 . . . . 47 M HE1 . 17103 1 489 . 1 1 47 47 MET HG2 H 1 2.626 0.02 . 2 . . . . 47 M HG1 . 17103 1 490 . 1 1 47 47 MET HG3 H 1 2.795 0.02 . 2 . . . . 47 M HG2 . 17103 1 491 . 1 1 47 47 MET CA C 13 58.968 0.5 . 1 . . . . 47 M CA . 17103 1 492 . 1 1 47 47 MET CB C 13 32.617 0.5 . 1 . . . . 47 M CB . 17103 1 493 . 1 1 47 47 MET CE C 13 16.945 0.5 . 1 . . . . 47 M CE . 17103 1 494 . 1 1 47 47 MET CG C 13 32.056 0.5 . 1 . . . . 47 M CG . 17103 1 495 . 1 1 47 47 MET N N 15 122.290 0.5 . 1 . . . . 47 M N . 17103 1 496 . 1 1 48 48 LEU H H 1 7.517 0.02 . 1 . . . . 48 L HN . 17103 1 497 . 1 1 48 48 LEU HA H 1 4.396 0.02 . 1 . . . . 48 L HA . 17103 1 498 . 1 1 48 48 LEU HB2 H 1 1.883 0.02 . 2 . . . . 48 L HB1 . 17103 1 499 . 1 1 48 48 LEU HB3 H 1 1.845 0.02 . 2 . . . . 48 L HB2 . 17103 1 500 . 1 1 48 48 LEU HD11 H 1 0.818 0.02 . 1 . . . . 48 L HD11 . 17103 1 501 . 1 1 48 48 LEU HD12 H 1 0.818 0.02 . 1 . . . . 48 L HD11 . 17103 1 502 . 1 1 48 48 LEU HD13 H 1 0.818 0.02 . 1 . . . . 48 L HD11 . 17103 1 503 . 1 1 48 48 LEU HD21 H 1 0.825 0.02 . 2 . . . . 48 L HD21 . 17103 1 504 . 1 1 48 48 LEU HD22 H 1 0.825 0.02 . 2 . . . . 48 L HD21 . 17103 1 505 . 1 1 48 48 LEU HD23 H 1 0.825 0.02 . 2 . . . . 48 L HD21 . 17103 1 506 . 1 1 48 48 LEU HG H 1 1.863 0.02 . 1 . . . . 48 L HG . 17103 1 507 . 1 1 48 48 LEU CA C 13 54.626 0.5 . 1 . . . . 48 L CA . 17103 1 508 . 1 1 48 48 LEU CB C 13 41.815 0.5 . 1 . . . . 48 L CB . 17103 1 509 . 1 1 48 48 LEU CD1 C 13 26.074 0.5 . 1 . . . . 48 L CD1 . 17103 1 510 . 1 1 48 48 LEU CD2 C 13 23.232 0.5 . 1 . . . . 48 L CD2 . 17103 1 511 . 1 1 48 48 LEU CG C 13 26.589 0.5 . 1 . . . . 48 L CG . 17103 1 512 . 1 1 48 48 LEU N N 15 117.673 0.5 . 1 . . . . 48 L N . 17103 1 513 . 1 1 49 49 GLY H H 1 7.854 0.02 . 1 . . . . 49 G HN . 17103 1 514 . 1 1 49 49 GLY HA2 H 1 3.831 0.02 . 1 . . . . 49 G HA1 . 17103 1 515 . 1 1 49 49 GLY HA3 H 1 4.201 0.02 . 1 . . . . 49 G HA2 . 17103 1 516 . 1 1 49 49 GLY CA C 13 47.689 0.5 . 1 . . . . 49 G CA . 17103 1 517 . 1 1 49 49 GLY N N 15 107.418 0.5 . 1 . . . . 49 G N . 17103 1 518 . 1 1 50 50 GLN H H 1 8.072 0.02 . 1 . . . . 50 Q HN . 17103 1 519 . 1 1 50 50 GLN HA H 1 4.492 0.02 . 1 . . . . 50 Q HA . 17103 1 520 . 1 1 50 50 GLN HB2 H 1 1.625 0.02 . 2 . . . . 50 Q HB1 . 17103 1 521 . 1 1 50 50 GLN HB3 H 1 2.164 0.02 . 2 . . . . 50 Q HB2 . 17103 1 522 . 1 1 50 50 GLN HE21 H 1 6.862 0.02 . 2 . . . . 50 Q HE21 . 17103 1 523 . 1 1 50 50 GLN HE22 H 1 7.326 0.02 . 2 . . . . 50 Q HE22 . 17103 1 524 . 1 1 50 50 GLN HG2 H 1 2.184 0.02 . 1 . . . . 50 Q HG1 . 17103 1 525 . 1 1 50 50 GLN CA C 13 53.875 0.5 . 1 . . . . 50 Q CA . 17103 1 526 . 1 1 50 50 GLN CB C 13 31.052 0.5 . 1 . . . . 50 Q CB . 17103 1 527 . 1 1 50 50 GLN CG C 13 33.577 0.5 . 1 . . . . 50 Q CG . 17103 1 528 . 1 1 50 50 GLN N N 15 118.224 0.5 . 1 . . . . 50 Q N . 17103 1 529 . 1 1 51 51 ASN H H 1 8.697 0.02 . 1 . . . . 51 N HN . 17103 1 530 . 1 1 51 51 ASN HA H 1 5.142 0.02 . 1 . . . . 51 N HA . 17103 1 531 . 1 1 51 51 ASN HB2 H 1 2.522 0.02 . 2 . . . . 51 N HB1 . 17103 1 532 . 1 1 51 51 ASN HB3 H 1 2.774 0.02 . 2 . . . . 51 N HB2 . 17103 1 533 . 1 1 51 51 ASN HD22 H 1 7.496 0.02 . 2 . . . . 51 N HD22 . 17103 1 534 . 1 1 51 51 ASN CA C 13 51.184 0.5 . 1 . . . . 51 N CA . 17103 1 535 . 1 1 51 51 ASN CB C 13 39.248 0.5 . 1 . . . . 51 N CB . 17103 1 536 . 1 1 51 51 ASN N N 15 116.625 0.5 . 1 . . . . 51 N N . 17103 1 537 . 1 1 52 52 PRO HA H 1 4.756 0.02 . 1 . . . . 52 P HA . 17103 1 538 . 1 1 52 52 PRO HB2 H 1 1.908 0.02 . 2 . . . . 52 P HB1 . 17103 1 539 . 1 1 52 52 PRO HB3 H 1 2.220 0.02 . 2 . . . . 52 P HB2 . 17103 1 540 . 1 1 52 52 PRO HD2 H 1 3.293 0.02 . 2 . . . . 52 P HD1 . 17103 1 541 . 1 1 52 52 PRO HD3 H 1 3.562 0.02 . 2 . . . . 52 P HD2 . 17103 1 542 . 1 1 52 52 PRO HG2 H 1 1.851 0.02 . 1 . . . . 52 P HG1 . 17103 1 543 . 1 1 52 52 PRO CA C 13 62.188 0.5 . 1 . . . . 52 P CA . 17103 1 544 . 1 1 52 52 PRO CB C 13 32.024 0.5 . 1 . . . . 52 P CB . 17103 1 545 . 1 1 52 52 PRO CD C 13 49.784 0.5 . 1 . . . . 52 P CD . 17103 1 546 . 1 1 52 52 PRO CG C 13 27.681 0.5 . 1 . . . . 52 P CG . 17103 1 547 . 1 1 53 53 THR H H 1 8.885 0.02 . 1 . . . . 53 T HN . 17103 1 548 . 1 1 53 53 THR HB H 1 4.795 0.02 . 1 . . . . 53 T HB . 17103 1 549 . 1 1 53 53 THR HG21 H 1 1.390 0.02 . 1 . . . . 53 T HG21 . 17103 1 550 . 1 1 53 53 THR HG22 H 1 1.390 0.02 . 1 . . . . 53 T HG21 . 17103 1 551 . 1 1 53 53 THR HG23 H 1 1.390 0.02 . 1 . . . . 53 T HG21 . 17103 1 552 . 1 1 53 53 THR CG2 C 13 22.263 0.5 . 1 . . . . 53 T CG2 . 17103 1 553 . 1 1 53 53 THR N N 15 113.857 0.5 . 1 . . . . 53 T N . 17103 1 554 . 1 1 54 54 PRO HA H 1 4.171 0.02 . 1 . . . . 54 P HA . 17103 1 555 . 1 1 54 54 PRO HB2 H 1 1.935 0.02 . 2 . . . . 54 P HB1 . 17103 1 556 . 1 1 54 54 PRO HB3 H 1 2.449 0.02 . 1 . . . . 54 P HB2 . 17103 1 557 . 1 1 54 54 PRO HD2 H 1 3.968 0.02 . 1 . . . . 54 P HD1 . 17103 1 558 . 1 1 54 54 PRO HD3 H 1 3.943 0.02 . 2 . . . . 54 P HD2 . 17103 1 559 . 1 1 54 54 PRO HG2 H 1 2.030 0.02 . 1 . . . . 54 P HG1 . 17103 1 560 . 1 1 54 54 PRO HG3 H 1 2.363 0.02 . 1 . . . . 54 P HG2 . 17103 1 561 . 1 1 54 54 PRO CA C 13 66.139 0.5 . 1 . . . . 54 P CA . 17103 1 562 . 1 1 54 54 PRO CB C 13 31.812 0.5 . 1 . . . . 54 P CB . 17103 1 563 . 1 1 54 54 PRO CD C 13 20.329 0.5 . 1 . . . . 54 P CD . 17103 1 564 . 1 1 54 54 PRO CG C 13 28.341 0.5 . 1 . . . . 54 P CG . 17103 1 565 . 1 1 55 55 GLU H H 1 8.770 0.02 . 1 . . . . 55 E HN . 17103 1 566 . 1 1 55 55 GLU HA H 1 4.024 0.02 . 1 . . . . 55 E HA . 17103 1 567 . 1 1 55 55 GLU HB2 H 1 1.936 0.02 . 2 . . . . 55 E HB1 . 17103 1 568 . 1 1 55 55 GLU HB3 H 1 2.054 0.02 . 2 . . . . 55 E HB2 . 17103 1 569 . 1 1 55 55 GLU HG2 H 1 2.305 0.02 . 1 . . . . 55 E HG1 . 17103 1 570 . 1 1 55 55 GLU HG3 H 1 2.441 0.02 . 1 . . . . 55 E HG2 . 17103 1 571 . 1 1 55 55 GLU CA C 13 60.505 0.5 . 1 . . . . 55 E CA . 17103 1 572 . 1 1 55 55 GLU CB C 13 28.918 0.5 . 1 . . . . 55 E CB . 17103 1 573 . 1 1 55 55 GLU CG C 13 37.433 0.5 . 1 . . . . 55 E CG . 17103 1 574 . 1 1 55 55 GLU N N 15 117.328 0.5 . 1 . . . . 55 E N . 17103 1 575 . 1 1 56 56 GLU H H 1 7.763 0.02 . 1 . . . . 56 E HN . 17103 1 576 . 1 1 56 56 GLU HA H 1 4.185 0.02 . 1 . . . . 56 E HA . 17103 1 577 . 1 1 56 56 GLU HB2 H 1 2.365 0.02 . 2 . . . . 56 E HB1 . 17103 1 578 . 1 1 56 56 GLU HB3 H 1 2.335 0.02 . 2 . . . . 56 E HB2 . 17103 1 579 . 1 1 56 56 GLU CA C 13 60.731 0.5 . 1 . . . . 56 E CA . 17103 1 580 . 1 1 56 56 GLU CB C 13 30.038 0.5 . 1 . . . . 56 E CB . 17103 1 581 . 1 1 56 56 GLU N N 15 121.529 0.5 . 1 . . . . 56 E N . 17103 1 582 . 1 1 57 57 LEU H H 1 8.215 0.02 . 1 . . . . 57 L HN . 17103 1 583 . 1 1 57 57 LEU HA H 1 4.036 0.02 . 1 . . . . 57 L HA . 17103 1 584 . 1 1 57 57 LEU HB2 H 1 1.239 0.02 . 1 . . . . 57 L HB1 . 17103 1 585 . 1 1 57 57 LEU HB3 H 1 2.004 0.02 . 1 . . . . 57 L HB2 . 17103 1 586 . 1 1 57 57 LEU HD11 H 1 0.726 0.02 . 2 . . . . 57 L HD11 . 17103 1 587 . 1 1 57 57 LEU HD12 H 1 0.726 0.02 . 2 . . . . 57 L HD11 . 17103 1 588 . 1 1 57 57 LEU HD13 H 1 0.726 0.02 . 2 . . . . 57 L HD11 . 17103 1 589 . 1 1 57 57 LEU HD21 H 1 0.852 0.02 . 1 . . . . 57 L HD21 . 17103 1 590 . 1 1 57 57 LEU HD22 H 1 0.852 0.02 . 1 . . . . 57 L HD21 . 17103 1 591 . 1 1 57 57 LEU HD23 H 1 0.852 0.02 . 1 . . . . 57 L HD21 . 17103 1 592 . 1 1 57 57 LEU HG H 1 1.709 0.02 . 1 . . . . 57 L HG . 17103 1 593 . 1 1 57 57 LEU CA C 13 57.753 0.5 . 1 . . . . 57 L CA . 17103 1 594 . 1 1 57 57 LEU CB C 13 42.616 0.5 . 1 . . . . 57 L CB . 17103 1 595 . 1 1 57 57 LEU CD1 C 13 23.619 0.5 . 1 . . . . 57 L CD1 . 17103 1 596 . 1 1 57 57 LEU CD2 C 13 25.800 0.5 . 1 . . . . 57 L CD2 . 17103 1 597 . 1 1 57 57 LEU CG C 13 26.801 0.5 . 1 . . . . 57 L CG . 17103 1 598 . 1 1 57 57 LEU N N 15 119.150 0.5 . 1 . . . . 57 L N . 17103 1 599 . 1 1 58 58 GLN H H 1 7.955 0.02 . 1 . . . . 58 Q HN . 17103 1 600 . 1 1 58 58 GLN HA H 1 3.712 0.02 . 1 . . . . 58 Q HA . 17103 1 601 . 1 1 58 58 GLN HB2 H 1 2.159 0.02 . 2 . . . . 58 Q HB1 . 17103 1 602 . 1 1 58 58 GLN HE21 H 1 6.686 0.02 . 2 . . . . 58 Q HE21 . 17103 1 603 . 1 1 58 58 GLN HE22 H 1 7.948 0.02 . 2 . . . . 58 Q HE22 . 17103 1 604 . 1 1 58 58 GLN HG2 H 1 2.394 0.02 . 2 . . . . 58 Q HG1 . 17103 1 605 . 1 1 58 58 GLN HG3 H 1 2.470 0.02 . 1 . . . . 58 Q HG2 . 17103 1 606 . 1 1 58 58 GLN CA C 13 58.266 0.5 . 1 . . . . 58 Q CA . 17103 1 607 . 1 1 58 58 GLN CB C 13 28.437 0.5 . 1 . . . . 58 Q CB . 17103 1 608 . 1 1 58 58 GLN CG C 13 33.631 0.5 . 1 . . . . 58 Q CG . 17103 1 609 . 1 1 58 58 GLN N N 15 117.946 0.5 . 1 . . . . 58 Q N . 17103 1 610 . 1 1 59 59 GLU H H 1 7.870 0.02 . 1 . . . . 59 E HN . 17103 1 611 . 1 1 59 59 GLU HA H 1 4.060 0.02 . 1 . . . . 59 E HA . 17103 1 612 . 1 1 59 59 GLU HB2 H 1 2.127 0.02 . 2 . . . . 59 E HB2 . 17103 1 613 . 1 1 59 59 GLU HG2 H 1 2.258 0.02 . 2 . . . . 59 E HG1 . 17103 1 614 . 1 1 59 59 GLU HG3 H 1 2.438 0.02 . 2 . . . . 59 E HG2 . 17103 1 615 . 1 1 59 59 GLU CA C 13 59.524 0.5 . 1 . . . . 59 E CA . 17103 1 616 . 1 1 59 59 GLU CB C 13 29.461 0.5 . 1 . . . . 59 E CB . 17103 1 617 . 1 1 59 59 GLU CG C 13 36.477 0.5 . 1 . . . . 59 E CG . 17103 1 618 . 1 1 59 59 GLU N N 15 119.099 0.5 . 1 . . . . 59 E N . 17103 1 619 . 1 1 60 60 MET H H 1 7.710 0.02 . 1 . . . . 60 M HN . 17103 1 620 . 1 1 60 60 MET HA H 1 3.965 0.02 . 1 . . . . 60 M HA . 17103 1 621 . 1 1 60 60 MET HB2 H 1 1.962 0.02 . 2 . . . . 60 M HB1 . 17103 1 622 . 1 1 60 60 MET HB3 H 1 2.219 0.02 . 2 . . . . 60 M HB2 . 17103 1 623 . 1 1 60 60 MET HE1 H 1 1.969 0.02 . 1 . . . . 60 M HE1 . 17103 1 624 . 1 1 60 60 MET HE2 H 1 1.969 0.02 . 1 . . . . 60 M HE1 . 17103 1 625 . 1 1 60 60 MET HE3 H 1 1.969 0.02 . 1 . . . . 60 M HE1 . 17103 1 626 . 1 1 60 60 MET HG2 H 1 2.423 0.02 . 2 . . . . 60 M HG1 . 17103 1 627 . 1 1 60 60 MET HG3 H 1 2.772 0.02 . 2 . . . . 60 M HG2 . 17103 1 628 . 1 1 60 60 MET CA C 13 59.396 0.5 . 1 . . . . 60 M CA . 17103 1 629 . 1 1 60 60 MET CB C 13 33.582 0.5 . 1 . . . . 60 M CB . 17103 1 630 . 1 1 60 60 MET CE C 13 17.419 0.5 . 1 . . . . 60 M CE . 17103 1 631 . 1 1 60 60 MET CG C 13 32.915 0.5 . 1 . . . . 60 M CG . 17103 1 632 . 1 1 60 60 MET N N 15 117.740 0.5 . 1 . . . . 60 M N . 17103 1 633 . 1 1 61 61 ILE H H 1 7.539 0.02 . 1 . . . . 61 I HN . 17103 1 634 . 1 1 61 61 ILE HA H 1 3.433 0.02 . 1 . . . . 61 I HA . 17103 1 635 . 1 1 61 61 ILE HB H 1 1.993 0.02 . 1 . . . . 61 I HB . 17103 1 636 . 1 1 61 61 ILE HD11 H 1 0.649 0.02 . 1 . . . . 61 I HD11 . 17103 1 637 . 1 1 61 61 ILE HD12 H 1 0.649 0.02 . 1 . . . . 61 I HD11 . 17103 1 638 . 1 1 61 61 ILE HD13 H 1 0.649 0.02 . 1 . . . . 61 I HD11 . 17103 1 639 . 1 1 61 61 ILE HG12 H 1 1.049 0.02 . 2 . . . . 61 I HG11 . 17103 1 640 . 1 1 61 61 ILE HG13 H 1 1.578 0.02 . 2 . . . . 61 I HG12 . 17103 1 641 . 1 1 61 61 ILE HG21 H 1 0.718 0.02 . 1 . . . . 61 I HG21 . 17103 1 642 . 1 1 61 61 ILE HG22 H 1 0.718 0.02 . 1 . . . . 61 I HG21 . 17103 1 643 . 1 1 61 61 ILE HG23 H 1 0.718 0.02 . 1 . . . . 61 I HG21 . 17103 1 644 . 1 1 61 61 ILE CA C 13 64.218 0.5 . 1 . . . . 61 I CA . 17103 1 645 . 1 1 61 61 ILE CB C 13 37.180 0.5 . 1 . . . . 61 I CB . 17103 1 646 . 1 1 61 61 ILE CD1 C 13 11.974 0.5 . 1 . . . . 61 I CD1 . 17103 1 647 . 1 1 61 61 ILE CG1 C 13 28.867 0.5 . 1 . . . . 61 I CG1 . 17103 1 648 . 1 1 61 61 ILE CG2 C 13 16.005 0.5 . 1 . . . . 61 I CG2 . 17103 1 649 . 1 1 61 61 ILE N N 15 117.934 0.5 . 1 . . . . 61 I N . 17103 1 650 . 1 1 62 62 ASP H H 1 8.654 0.02 . 1 . . . . 62 D HN . 17103 1 651 . 1 1 62 62 ASP HA H 1 4.298 0.02 . 1 . . . . 62 D HA . 17103 1 652 . 1 1 62 62 ASP HB2 H 1 2.671 0.02 . 2 . . . . 62 D HB1 . 17103 1 653 . 1 1 62 62 ASP HB3 H 1 2.780 0.02 . 1 . . . . 62 D HB2 . 17103 1 654 . 1 1 62 62 ASP CA C 13 57.406 0.5 . 1 . . . . 62 D CA . 17103 1 655 . 1 1 62 62 ASP CB C 13 40.352 0.5 . 1 . . . . 62 D CB . 17103 1 656 . 1 1 62 62 ASP N N 15 119.313 0.5 . 1 . . . . 62 D N . 17103 1 657 . 1 1 63 63 GLU H H 1 7.582 0.02 . 1 . . . . 63 E HN . 17103 1 658 . 1 1 63 63 GLU HA H 1 4.036 0.02 . 1 . . . . 63 E HA . 17103 1 659 . 1 1 63 63 GLU HB2 H 1 1.988 0.02 . 2 . . . . 63 E HB1 . 17103 1 660 . 1 1 63 63 GLU HB3 H 1 2.130 0.02 . 2 . . . . 63 E HB2 . 17103 1 661 . 1 1 63 63 GLU CA C 13 58.672 0.5 . 1 . . . . 63 E CA . 17103 1 662 . 1 1 63 63 GLU CB C 13 30.501 0.5 . 1 . . . . 63 E CB . 17103 1 663 . 1 1 63 63 GLU CG C 13 36.276 0.5 . 1 . . . . 63 E CG . 17103 1 664 . 1 1 63 63 GLU N N 15 116.353 0.5 . 1 . . . . 63 E N . 17103 1 665 . 1 1 64 64 VAL H H 1 7.306 0.02 . 1 . . . . 64 V HN . 17103 1 666 . 1 1 64 64 VAL HA H 1 4.356 0.02 . 1 . . . . 64 V HA . 17103 1 667 . 1 1 64 64 VAL HB H 1 2.309 0.02 . 1 . . . . 64 V HB . 17103 1 668 . 1 1 64 64 VAL HG11 H 1 0.747 0.02 . 1 . . . . 64 V HG11 . 17103 1 669 . 1 1 64 64 VAL HG12 H 1 0.747 0.02 . 1 . . . . 64 V HG11 . 17103 1 670 . 1 1 64 64 VAL HG13 H 1 0.747 0.02 . 1 . . . . 64 V HG11 . 17103 1 671 . 1 1 64 64 VAL HG21 H 1 0.847 0.02 . 2 . . . . 64 V HG21 . 17103 1 672 . 1 1 64 64 VAL HG22 H 1 0.847 0.02 . 2 . . . . 64 V HG21 . 17103 1 673 . 1 1 64 64 VAL HG23 H 1 0.847 0.02 . 2 . . . . 64 V HG21 . 17103 1 674 . 1 1 64 64 VAL CA C 13 61.275 0.5 . 1 . . . . 64 V CA . 17103 1 675 . 1 1 64 64 VAL CB C 13 32.601 0.5 . 1 . . . . 64 V CB . 17103 1 676 . 1 1 64 64 VAL CG1 C 13 22.356 0.5 . 1 . . . . 64 V CG1 . 17103 1 677 . 1 1 64 64 VAL CG2 C 13 20.717 0.5 . 1 . . . . 64 V CG2 . 17103 1 678 . 1 1 64 64 VAL N N 15 110.148 0.5 . 1 . . . . 64 V N . 17103 1 679 . 1 1 65 65 ASP H H 1 7.766 0.02 . 1 . . . . 65 D HN . 17103 1 680 . 1 1 65 65 ASP HA H 1 4.633 0.02 . 1 . . . . 65 D HA . 17103 1 681 . 1 1 65 65 ASP HB2 H 1 2.424 0.02 . 2 . . . . 65 D HB1 . 17103 1 682 . 1 1 65 65 ASP HB3 H 1 2.767 0.02 . 2 . . . . 65 D HB2 . 17103 1 683 . 1 1 65 65 ASP CA C 13 53.509 0.5 . 1 . . . . 65 D CA . 17103 1 684 . 1 1 65 65 ASP CB C 13 40.462 0.5 . 1 . . . . 65 D CB . 17103 1 685 . 1 1 65 65 ASP N N 15 121.437 0.5 . 1 . . . . 65 D N . 17103 1 686 . 1 1 66 66 GLU H H 1 8.401 0.02 . 1 . . . . 66 E HN . 17103 1 687 . 1 1 66 66 GLU HA H 1 4.178 0.02 . 1 . . . . 66 E HA . 17103 1 688 . 1 1 66 66 GLU HB2 H 1 2.103 0.02 . 2 . . . . 66 E HB1 . 17103 1 689 . 1 1 66 66 GLU HB3 H 1 2.161 0.02 . 2 . . . . 66 E HB2 . 17103 1 690 . 1 1 66 66 GLU HG2 H 1 2.391 0.02 . 1 . . . . 66 E HG1 . 17103 1 691 . 1 1 66 66 GLU HG3 H 1 2.112 0.02 . 2 . . . . 66 E HG2 . 17103 1 692 . 1 1 66 66 GLU CA C 13 58.426 0.5 . 1 . . . . 66 E CA . 17103 1 693 . 1 1 66 66 GLU CB C 13 30.969 0.5 . 1 . . . . 66 E CB . 17103 1 694 . 1 1 66 66 GLU CG C 13 36.084 0.5 . 1 . . . . 66 E CG . 17103 1 695 . 1 1 66 66 GLU N N 15 128.191 0.5 . 1 . . . . 66 E N . 17103 1 696 . 1 1 67 67 ASP H H 1 8.012 0.02 . 1 . . . . 67 D HN . 17103 1 697 . 1 1 67 67 ASP HA H 1 4.705 0.02 . 1 . . . . 67 D HA . 17103 1 698 . 1 1 67 67 ASP HB2 H 1 2.743 0.02 . 1 . . . . 67 D HB1 . 17103 1 699 . 1 1 67 67 ASP HB3 H 1 3.146 0.02 . 1 . . . . 67 D HB2 . 17103 1 700 . 1 1 67 67 ASP CA C 13 52.544 0.5 . 1 . . . . 67 D CA . 17103 1 701 . 1 1 67 67 ASP CB C 13 40.289 0.5 . 1 . . . . 67 D CB . 17103 1 702 . 1 1 67 67 ASP N N 15 114.551 0.5 . 1 . . . . 67 D N . 17103 1 703 . 1 1 68 68 GLY H H 1 7.777 0.02 . 1 . . . . 68 G HN . 17103 1 704 . 1 1 68 68 GLY HA2 H 1 3.785 0.02 . 2 . . . . 68 G HA1 . 17103 1 705 . 1 1 68 68 GLY HA3 H 1 3.896 0.02 . 2 . . . . 68 G HA2 . 17103 1 706 . 1 1 68 68 GLY CA C 13 47.131 0.5 . 1 . . . . 68 G CA . 17103 1 707 . 1 1 68 68 GLY N N 15 108.941 0.5 . 1 . . . . 68 G N . 17103 1 708 . 1 1 69 69 SER H H 1 8.492 0.02 . 1 . . . . 69 S HN . 17103 1 709 . 1 1 69 69 SER HA H 1 4.472 0.02 . 1 . . . . 69 S HA . 17103 1 710 . 1 1 69 69 SER HB2 H 1 3.991 0.02 . 2 . . . . 69 S HB1 . 17103 1 711 . 1 1 69 69 SER HB3 H 1 4.230 0.02 . 2 . . . . 69 S HB2 . 17103 1 712 . 1 1 69 69 SER CA C 13 60.158 0.5 . 1 . . . . 69 S CA . 17103 1 713 . 1 1 69 69 SER CB C 13 34.762 0.5 . 1 . . . . 69 S CB . 17103 1 714 . 1 1 69 69 SER N N 15 116.682 0.5 . 1 . . . . 69 S N . 17103 1 715 . 1 1 70 70 GLY H H 1 10.753 0.02 . 1 . . . . 70 G HN . 17103 1 716 . 1 1 70 70 GLY HA2 H 1 3.521 0.02 . 1 . . . . 70 G HA1 . 17103 1 717 . 1 1 70 70 GLY HA3 H 1 4.254 0.02 . 1 . . . . 70 G HA2 . 17103 1 718 . 1 1 70 70 GLY CA C 13 45.592 0.5 . 1 . . . . 70 G CA . 17103 1 719 . 1 1 70 70 GLY N N 15 116.350 0.5 . 1 . . . . 70 G N . 17103 1 720 . 1 1 71 71 THR H H 1 7.637 0.02 . 1 . . . . 71 T HN . 17103 1 721 . 1 1 71 71 THR HA H 1 4.883 0.02 . 1 . . . . 71 T HA . 17103 1 722 . 1 1 71 71 THR HB H 1 3.841 0.02 . 1 . . . . 71 T HB . 17103 1 723 . 1 1 71 71 THR HG21 H 1 1.115 0.02 . 1 . . . . 71 T HG21 . 17103 1 724 . 1 1 71 71 THR HG22 H 1 1.115 0.02 . 1 . . . . 71 T HG21 . 17103 1 725 . 1 1 71 71 THR HG23 H 1 1.115 0.02 . 1 . . . . 71 T HG21 . 17103 1 726 . 1 1 71 71 THR CA C 13 58.430 0.5 . 1 . . . . 71 T CA . 17103 1 727 . 1 1 71 71 THR CB C 13 43.831 0.5 . 1 . . . . 71 T CB . 17103 1 728 . 1 1 71 71 THR CG2 C 13 22.454 0.5 . 1 . . . . 71 T CG2 . 17103 1 729 . 1 1 71 71 THR N N 15 107.562 0.5 . 1 . . . . 71 T N . 17103 1 730 . 1 1 72 72 VAL H H 1 9.689 0.02 . 1 . . . . 72 V HN . 17103 1 731 . 1 1 72 72 VAL HA H 1 5.053 0.02 . 1 . . . . 72 V HA . 17103 1 732 . 1 1 72 72 VAL HB H 1 2.188 0.02 . 1 . . . . 72 V HB . 17103 1 733 . 1 1 72 72 VAL HG11 H 1 0.885 0.02 . 2 . . . . 72 V HG11 . 17103 1 734 . 1 1 72 72 VAL HG12 H 1 0.885 0.02 . 2 . . . . 72 V HG11 . 17103 1 735 . 1 1 72 72 VAL HG13 H 1 0.885 0.02 . 2 . . . . 72 V HG11 . 17103 1 736 . 1 1 72 72 VAL HG21 H 1 1.205 0.02 . 1 . . . . 72 V HG21 . 17103 1 737 . 1 1 72 72 VAL HG22 H 1 1.205 0.02 . 1 . . . . 72 V HG21 . 17103 1 738 . 1 1 72 72 VAL HG23 H 1 1.205 0.02 . 1 . . . . 72 V HG21 . 17103 1 739 . 1 1 72 72 VAL CA C 13 61.661 0.5 . 1 . . . . 72 V CA . 17103 1 740 . 1 1 72 72 VAL CB C 13 33.855 0.5 . 1 . . . . 72 V CB . 17103 1 741 . 1 1 72 72 VAL CG1 C 13 23.180 0.5 . 1 . . . . 72 V CG1 . 17103 1 742 . 1 1 72 72 VAL CG2 C 13 21.628 0.5 . 1 . . . . 72 V CG2 . 17103 1 743 . 1 1 72 72 VAL N N 15 126.811 0.5 . 1 . . . . 72 V N . 17103 1 744 . 1 1 73 73 ASP H H 1 8.792 0.02 . 1 . . . . 73 D HN . 17103 1 745 . 1 1 73 73 ASP HA H 1 5.156 0.02 . 1 . . . . 73 D HA . 17103 1 746 . 1 1 73 73 ASP HB2 H 1 2.778 0.02 . 1 . . . . 73 D HB1 . 17103 1 747 . 1 1 73 73 ASP HB3 H 1 3.304 0.02 . 1 . . . . 73 D HB2 . 17103 1 748 . 1 1 73 73 ASP CA C 13 52.437 0.5 . 1 . . . . 73 D CA . 17103 1 749 . 1 1 73 73 ASP CB C 13 41.825 0.5 . 1 . . . . 73 D CB . 17103 1 750 . 1 1 73 73 ASP N N 15 128.907 0.5 . 1 . . . . 73 D N . 17103 1 751 . 1 1 74 74 PHE H H 1 8.512 0.02 . 1 . . . . 74 F HN . 17103 1 752 . 1 1 74 74 PHE HA H 1 3.326 0.02 . 1 . . . . 74 F HA . 17103 1 753 . 1 1 74 74 PHE HB2 H 1 2.261 0.02 . 2 . . . . 74 F HB1 . 17103 1 754 . 1 1 74 74 PHE HB3 H 1 2.518 0.02 . 2 . . . . 74 F HB2 . 17103 1 755 . 1 1 74 74 PHE HD1 H 1 6.729 0.02 . 3 . . . . 74 F HD1 . 17103 1 756 . 1 1 74 74 PHE HE1 H 1 -2.838 0.02 . 3 . . . . 74 F HE1 . 17103 1 757 . 1 1 74 74 PHE HZ H 1 7.380 0.02 . 1 . . . . 74 F HZ . 17103 1 758 . 1 1 74 74 PHE CA C 13 61.426 0.5 . 1 . . . . 74 F CA . 17103 1 759 . 1 1 74 74 PHE CB C 13 38.529 0.5 . 1 . . . . 74 F CB . 17103 1 760 . 1 1 74 74 PHE N N 15 118.025 0.5 . 1 . . . . 74 F N . 17103 1 761 . 1 1 75 75 ASP H H 1 7.640 0.02 . 1 . . . . 75 D HN . 17103 1 762 . 1 1 75 75 ASP HA H 1 3.973 0.02 . 1 . . . . 75 D HA . 17103 1 763 . 1 1 75 75 ASP HB2 H 1 2.550 0.02 . 2 . . . . 75 D HB1 . 17103 1 764 . 1 1 75 75 ASP HB3 H 1 2.690 0.02 . 2 . . . . 75 D HB2 . 17103 1 765 . 1 1 75 75 ASP CA C 13 57.923 0.5 . 1 . . . . 75 D CA . 17103 1 766 . 1 1 75 75 ASP CB C 13 40.335 0.5 . 1 . . . . 75 D CB . 17103 1 767 . 1 1 75 75 ASP N N 15 117.198 0.5 . 1 . . . . 75 D N . 17103 1 768 . 1 1 76 76 GLU H H 1 8.248 0.02 . 1 . . . . 76 E HN . 17103 1 769 . 1 1 76 76 GLU HA H 1 3.999 0.02 . 1 . . . . 76 E HA . 17103 1 770 . 1 1 76 76 GLU HB2 H 1 2.015 0.02 . 2 . . . . 76 E HB1 . 17103 1 771 . 1 1 76 76 GLU HB3 H 1 2.413 0.02 . 2 . . . . 76 E HB2 . 17103 1 772 . 1 1 76 76 GLU HG2 H 1 2.492 0.02 . 1 . . . . 76 E HG1 . 17103 1 773 . 1 1 76 76 GLU HG3 H 1 2.873 0.02 . 2 . . . . 76 E HG2 . 17103 1 774 . 1 1 76 76 GLU CA C 13 58.343 0.5 . 1 . . . . 76 E CA . 17103 1 775 . 1 1 76 76 GLU CB C 13 30.055 0.5 . 1 . . . . 76 E CB . 17103 1 776 . 1 1 76 76 GLU CG C 13 36.739 0.5 . 1 . . . . 76 E CG . 17103 1 777 . 1 1 76 76 GLU N N 15 120.533 0.5 . 1 . . . . 76 E N . 17103 1 778 . 1 1 77 77 PHE H H 1 8.867 0.02 . 1 . . . . 77 F HN . 17103 1 779 . 1 1 77 77 PHE HA H 1 3.908 0.02 . 1 . . . . 77 F HA . 17103 1 780 . 1 1 77 77 PHE HB2 H 1 3.089 0.02 . 2 . . . . 77 F HB1 . 17103 1 781 . 1 1 77 77 PHE HB3 H 1 3.288 0.02 . 2 . . . . 77 F HB2 . 17103 1 782 . 1 1 77 77 PHE HD1 H 1 6.996 0.02 . 3 . . . . 77 F HD1 . 17103 1 783 . 1 1 77 77 PHE HE1 H 1 7.406 0.02 . 3 . . . . 77 F HE1 . 17103 1 784 . 1 1 77 77 PHE CA C 13 60.771 0.5 . 1 . . . . 77 F CA . 17103 1 785 . 1 1 77 77 PHE CB C 13 39.717 0.5 . 1 . . . . 77 F CB . 17103 1 786 . 1 1 77 77 PHE N N 15 122.585 0.5 . 1 . . . . 77 F N . 17103 1 787 . 1 1 78 78 LEU H H 1 8.053 0.02 . 1 . . . . 78 L HN . 17103 1 788 . 1 1 78 78 LEU HA H 1 3.284 0.02 . 1 . . . . 78 L HA . 17103 1 789 . 1 1 78 78 LEU HB2 H 1 1.043 0.02 . 2 . . . . 78 L HB1 . 17103 1 790 . 1 1 78 78 LEU HB3 H 1 1.672 0.02 . 1 . . . . 78 L HB2 . 17103 1 791 . 1 1 78 78 LEU HD11 H 1 0.571 0.02 . 1 . . . . 78 L HD11 . 17103 1 792 . 1 1 78 78 LEU HD12 H 1 0.571 0.02 . 1 . . . . 78 L HD11 . 17103 1 793 . 1 1 78 78 LEU HD13 H 1 0.571 0.02 . 1 . . . . 78 L HD11 . 17103 1 794 . 1 1 78 78 LEU HD21 H 1 0.641 0.02 . 2 . . . . 78 L HD21 . 17103 1 795 . 1 1 78 78 LEU HD22 H 1 0.641 0.02 . 2 . . . . 78 L HD21 . 17103 1 796 . 1 1 78 78 LEU HD23 H 1 0.641 0.02 . 2 . . . . 78 L HD21 . 17103 1 797 . 1 1 78 78 LEU HG H 1 1.047 0.02 . 1 . . . . 78 L HG . 17103 1 798 . 1 1 78 78 LEU CA C 13 57.993 0.5 . 1 . . . . 78 L CA . 17103 1 799 . 1 1 78 78 LEU CB C 13 41.529 0.5 . 1 . . . . 78 L CB . 17103 1 800 . 1 1 78 78 LEU CD1 C 13 25.700 0.5 . 2 . . . . 78 L CD1 . 17103 1 801 . 1 1 78 78 LEU CD2 C 13 24.334 0.5 . 1 . . . . 78 L CD2 . 17103 1 802 . 1 1 78 78 LEU CG C 13 25.765 0.5 . 1 . . . . 78 L CG . 17103 1 803 . 1 1 78 78 LEU N N 15 118.950 0.5 . 1 . . . . 78 L N . 17103 1 804 . 1 1 79 79 VAL H H 1 6.994 0.02 . 1 . . . . 79 V HN . 17103 1 805 . 1 1 79 79 VAL HA H 1 3.249 0.02 . 1 . . . . 79 V HA . 17103 1 806 . 1 1 79 79 VAL HB H 1 2.178 0.02 . 1 . . . . 79 V HB . 17103 1 807 . 1 1 79 79 VAL HG11 H 1 0.690 0.02 . 2 . . . . 79 V HG11 . 17103 1 808 . 1 1 79 79 VAL HG12 H 1 0.690 0.02 . 2 . . . . 79 V HG11 . 17103 1 809 . 1 1 79 79 VAL HG13 H 1 0.690 0.02 . 2 . . . . 79 V HG11 . 17103 1 810 . 1 1 79 79 VAL HG21 H 1 0.991 0.02 . 2 . . . . 79 V HG21 . 17103 1 811 . 1 1 79 79 VAL HG22 H 1 0.991 0.02 . 2 . . . . 79 V HG21 . 17103 1 812 . 1 1 79 79 VAL HG23 H 1 0.991 0.02 . 2 . . . . 79 V HG21 . 17103 1 813 . 1 1 79 79 VAL CA C 13 66.585 0.5 . 1 . . . . 79 V CA . 17103 1 814 . 1 1 79 79 VAL CB C 13 31.143 0.5 . 1 . . . . 79 V CB . 17103 1 815 . 1 1 79 79 VAL CG1 C 13 21.796 0.5 . 2 . . . . 79 V CG1 . 17103 1 816 . 1 1 79 79 VAL CG2 C 13 23.398 0.5 . 1 . . . . 79 V CG2 . 17103 1 817 . 1 1 79 79 VAL N N 15 117.347 0.5 . 1 . . . . 79 V N . 17103 1 818 . 1 1 80 80 MET H H 1 7.721 0.02 . 1 . . . . 80 M HN . 17103 1 819 . 1 1 80 80 MET HA H 1 3.618 0.02 . 1 . . . . 80 M HA . 17103 1 820 . 1 1 80 80 MET HB2 H 1 1.915 0.02 . 2 . . . . 80 M HB1 . 17103 1 821 . 1 1 80 80 MET HB3 H 1 1.687 0.02 . 2 . . . . 80 M HB2 . 17103 1 822 . 1 1 80 80 MET HE1 H 1 1.740 0.02 . 1 . . . . 80 M HE1 . 17103 1 823 . 1 1 80 80 MET HE2 H 1 1.740 0.02 . 1 . . . . 80 M HE1 . 17103 1 824 . 1 1 80 80 MET HE3 H 1 1.740 0.02 . 1 . . . . 80 M HE1 . 17103 1 825 . 1 1 80 80 MET HG2 H 1 2.026 0.02 . 2 . . . . 80 M HG1 . 17103 1 826 . 1 1 80 80 MET HG3 H 1 2.328 0.02 . 2 . . . . 80 M HG2 . 17103 1 827 . 1 1 80 80 MET CA C 13 59.114 0.5 . 1 . . . . 80 M CA . 17103 1 828 . 1 1 80 80 MET CB C 13 32.847 0.5 . 1 . . . . 80 M CB . 17103 1 829 . 1 1 80 80 MET CE C 13 17.725 0.5 . 1 . . . . 80 M CE . 17103 1 830 . 1 1 80 80 MET CG C 13 31.941 0.5 . 1 . . . . 80 M CG . 17103 1 831 . 1 1 80 80 MET N N 15 119.249 0.5 . 1 . . . . 80 M N . 17103 1 832 . 1 1 81 81 MET H H 1 8.070 0.02 . 1 . . . . 81 M HN . 17103 1 833 . 1 1 81 81 MET HA H 1 4.022 0.02 . 1 . . . . 81 M HA . 17103 1 834 . 1 1 81 81 MET HB2 H 1 1.000 0.02 . 2 . . . . 81 M HB1 . 17103 1 835 . 1 1 81 81 MET HB3 H 1 1.358 0.02 . 2 . . . . 81 M HB2 . 17103 1 836 . 1 1 81 81 MET HE1 H 1 1.614 0.02 . 1 . . . . 81 M HE1 . 17103 1 837 . 1 1 81 81 MET HE2 H 1 1.614 0.02 . 1 . . . . 81 M HE1 . 17103 1 838 . 1 1 81 81 MET HE3 H 1 1.614 0.02 . 1 . . . . 81 M HE1 . 17103 1 839 . 1 1 81 81 MET HG2 H 1 1.184 0.02 . 2 . . . . 81 M HG1 . 17103 1 840 . 1 1 81 81 MET HG3 H 1 1.226 0.02 . 2 . . . . 81 M HG2 . 17103 1 841 . 1 1 81 81 MET CA C 13 56.626 0.5 . 1 . . . . 81 M CA . 17103 1 842 . 1 1 81 81 MET CB C 13 31.937 0.5 . 1 . . . . 81 M CB . 17103 1 843 . 1 1 81 81 MET CE C 13 18.321 0.5 . 1 . . . . 81 M CE . 17103 1 844 . 1 1 81 81 MET CG C 13 31.954 0.5 . 1 . . . . 81 M CG . 17103 1 845 . 1 1 81 81 MET N N 15 116.919 0.5 . 1 . . . . 81 M N . 17103 1 846 . 1 1 82 82 VAL H H 1 8.013 0.02 . 1 . . . . 82 V HN . 17103 1 847 . 1 1 82 82 VAL HA H 1 3.855 0.02 . 1 . . . . 82 V HA . 17103 1 848 . 1 1 82 82 VAL HB H 1 2.173 0.02 . 1 . . . . 82 V HB . 17103 1 849 . 1 1 82 82 VAL HG11 H 1 0.971 0.02 . 2 . . . . 82 V HG11 . 17103 1 850 . 1 1 82 82 VAL HG12 H 1 0.971 0.02 . 2 . . . . 82 V HG11 . 17103 1 851 . 1 1 82 82 VAL HG13 H 1 0.971 0.02 . 2 . . . . 82 V HG11 . 17103 1 852 . 1 1 82 82 VAL HG21 H 1 1.062 0.02 . 2 . . . . 82 V HG21 . 17103 1 853 . 1 1 82 82 VAL HG22 H 1 1.062 0.02 . 2 . . . . 82 V HG21 . 17103 1 854 . 1 1 82 82 VAL HG23 H 1 1.062 0.02 . 2 . . . . 82 V HG21 . 17103 1 855 . 1 1 82 82 VAL CA C 13 66.064 0.5 . 1 . . . . 82 V CA . 17103 1 856 . 1 1 82 82 VAL CB C 13 31.204 0.5 . 1 . . . . 82 V CB . 17103 1 857 . 1 1 82 82 VAL CG1 C 13 21.991 0.5 . 1 . . . . 82 V CG1 . 17103 1 858 . 1 1 82 82 VAL CG2 C 13 22.464 0.5 . 2 . . . . 82 V CG2 . 17103 1 859 . 1 1 82 82 VAL N N 15 117.253 0.5 . 1 . . . . 82 V N . 17103 1 860 . 1 1 83 83 ARG H H 1 8.011 0.02 . 1 . . . . 83 R HN . 17103 1 861 . 1 1 83 83 ARG HA H 1 3.822 0.02 . 1 . . . . 83 R HA . 17103 1 862 . 1 1 83 83 ARG HB2 H 1 1.618 0.02 . 2 . . . . 83 R HB1 . 17103 1 863 . 1 1 83 83 ARG HB3 H 1 1.731 0.02 . 2 . . . . 83 R HB2 . 17103 1 864 . 1 1 83 83 ARG HD2 H 1 2.714 0.02 . 2 . . . . 83 R HD1 . 17103 1 865 . 1 1 83 83 ARG HD3 H 1 2.712 0.02 . 2 . . . . 83 R HD2 . 17103 1 866 . 1 1 83 83 ARG HG2 H 1 1.004 0.02 . 2 . . . . 83 R HG1 . 17103 1 867 . 1 1 83 83 ARG HG3 H 1 1.397 0.02 . 2 . . . . 83 R HG2 . 17103 1 868 . 1 1 83 83 ARG CA C 13 59.426 0.5 . 1 . . . . 83 R CA . 17103 1 869 . 1 1 83 83 ARG CB C 13 30.041 0.5 . 1 . . . . 83 R CB . 17103 1 870 . 1 1 83 83 ARG CD C 13 43.608 0.5 . 1 . . . . 83 R CD . 17103 1 871 . 1 1 83 83 ARG CG C 13 27.732 0.5 . 1 . . . . 83 R CG . 17103 1 872 . 1 1 83 83 ARG N N 15 120.425 0.5 . 1 . . . . 83 R N . 17103 1 873 . 1 1 84 84 CYS H H 1 7.840 0.02 . 1 . . . . 84 C HN . 17103 1 874 . 1 1 84 84 CYS HA H 1 4.390 0.02 . 1 . . . . 84 C HA . 17103 1 875 . 1 1 84 84 CYS HB2 H 1 2.994 0.02 . 2 . . . . 84 C HB1 . 17103 1 876 . 1 1 84 84 CYS HB3 H 1 2.996 0.02 . 2 . . . . 84 C HB2 . 17103 1 877 . 1 1 84 84 CYS CA C 13 61.415 0.5 . 1 . . . . 84 C CA . 17103 1 878 . 1 1 84 84 CYS CB C 13 27.555 0.5 . 1 . . . . 84 C CB . 17103 1 879 . 1 1 84 84 CYS N N 15 115.610 0.5 . 1 . . . . 84 C N . 17103 1 880 . 1 1 85 85 MET H H 1 7.842 0.02 . 1 . . . . 85 M HN . 17103 1 881 . 1 1 85 85 MET HA H 1 4.405 0.02 . 1 . . . . 85 M HA . 17103 1 882 . 1 1 85 85 MET HB2 H 1 2.166 0.02 . 2 . . . . 85 M HB1 . 17103 1 883 . 1 1 85 85 MET HB3 H 1 2.245 0.02 . 2 . . . . 85 M HB2 . 17103 1 884 . 1 1 85 85 MET HE1 H 1 2.052 0.02 . 1 . . . . 85 M HE1 . 17103 1 885 . 1 1 85 85 MET HE2 H 1 2.052 0.02 . 1 . . . . 85 M HE1 . 17103 1 886 . 1 1 85 85 MET HE3 H 1 2.052 0.02 . 1 . . . . 85 M HE1 . 17103 1 887 . 1 1 85 85 MET HG2 H 1 2.625 0.02 . 2 . . . . 85 M HG1 . 17103 1 888 . 1 1 85 85 MET HG3 H 1 2.838 0.02 . 2 . . . . 85 M HG2 . 17103 1 889 . 1 1 85 85 MET CA C 13 57.414 0.5 . 1 . . . . 85 M CA . 17103 1 890 . 1 1 85 85 MET CB C 13 33.814 0.5 . 1 . . . . 85 M CB . 17103 1 891 . 1 1 85 85 MET CE C 13 17.033 0.5 . 1 . . . . 85 M CE . 17103 1 892 . 1 1 85 85 MET CG C 13 32.376 0.5 . 1 . . . . 85 M CG . 17103 1 893 . 1 1 85 85 MET N N 15 119.891 0.5 . 1 . . . . 85 M N . 17103 1 894 . 1 1 86 86 LYS H H 1 7.858 0.02 . 1 . . . . 86 K HN . 17103 1 895 . 1 1 86 86 LYS HA H 1 4.339 0.02 . 1 . . . . 86 K HA . 17103 1 896 . 1 1 86 86 LYS HB2 H 1 1.879 0.02 . 1 . . . . 86 K HB1 . 17103 1 897 . 1 1 86 86 LYS HB3 H 1 1.943 0.02 . 2 . . . . 86 K HB2 . 17103 1 898 . 1 1 86 86 LYS HD2 H 1 1.687 0.02 . 1 . . . . 86 K HD1 . 17103 1 899 . 1 1 86 86 LYS HE2 H 1 3.018 0.02 . 1 . . . . 86 K HE1 . 17103 1 900 . 1 1 86 86 LYS HG2 H 1 1.518 0.02 . 2 . . . . 86 K HG1 . 17103 1 901 . 1 1 86 86 LYS CA C 13 56.681 0.5 . 1 . . . . 86 K CA . 17103 1 902 . 1 1 86 86 LYS CB C 13 33.157 0.5 . 1 . . . . 86 K CB . 17103 1 903 . 1 1 86 86 LYS CD C 13 29.021 0.5 . 1 . . . . 86 K CD . 17103 1 904 . 1 1 86 86 LYS CG C 13 24.639 0.5 . 1 . . . . 86 K CG . 17103 1 905 . 1 1 86 86 LYS N N 15 120.209 0.5 . 1 . . . . 86 K N . 17103 1 906 . 1 1 87 87 ASP H H 1 8.249 0.02 . 1 . . . . 87 D HN . 17103 1 907 . 1 1 87 87 ASP HA H 1 4.698 0.02 . 1 . . . . 87 D HA . 17103 1 908 . 1 1 87 87 ASP HB2 H 1 2.720 0.02 . 1 . . . . 87 D HB1 . 17103 1 909 . 1 1 87 87 ASP HB3 H 1 2.770 0.02 . 2 . . . . 87 D HB2 . 17103 1 910 . 1 1 87 87 ASP CA C 13 54.475 0.5 . 1 . . . . 87 D CA . 17103 1 911 . 1 1 87 87 ASP CB C 13 41.287 0.5 . 1 . . . . 87 D CB . 17103 1 912 . 1 1 87 87 ASP N N 15 121.677 0.5 . 1 . . . . 87 D N . 17103 1 913 . 1 1 88 88 ASP H H 1 8.228 0.02 . 1 . . . . 88 D HN . 17103 1 914 . 1 1 88 88 ASP HA H 1 4.719 0.02 . 1 . . . . 88 D HA . 17103 1 915 . 1 1 88 88 ASP HB2 H 1 2.711 0.02 . 1 . . . . 88 D HB1 . 17103 1 916 . 1 1 88 88 ASP CA C 13 54.152 0.5 . 1 . . . . 88 D CA . 17103 1 917 . 1 1 88 88 ASP CB C 13 41.278 0.5 . 1 . . . . 88 D CB . 17103 1 918 . 1 1 88 88 ASP N N 15 121.749 0.5 . 1 . . . . 88 D N . 17103 1 919 . 1 1 89 89 SER H H 1 7.889 0.02 . 1 . . . . 89 S HN . 17103 1 920 . 1 1 89 89 SER HA H 1 4.260 0.02 . 1 . . . . 89 S HA . 17103 1 921 . 1 1 89 89 SER CB C 13 34.962 0.5 . 1 . . . . 89 S CB . 17103 1 922 . 1 1 89 89 SER N N 15 121.370 0.5 . 1 . . . . 89 S N . 17103 1 923 . 2 2 2 2 ARG H H 1 8.344 0.02 . 1 . . . . 145 R HN . 17103 1 924 . 2 2 2 2 ARG HA H 1 4.377 0.02 . 1 . . . . 145 R HA . 17103 1 925 . 2 2 2 2 ARG HB2 H 1 2.258 0.02 . 2 . . . . 145 R HB1 . 17103 1 926 . 2 2 2 2 ARG HD2 H 1 2.750 0.02 . 2 . . . . 145 R HD1 . 17103 1 927 . 2 2 2 2 ARG HG2 H 1 2.069 0.02 . 2 . . . . 145 R HG1 . 17103 1 928 . 2 2 3 3 VAL H H 1 8.158 0.02 . 1 . . . . 146 V HN . 17103 1 929 . 2 2 3 3 VAL HA H 1 4.363 0.02 . 1 . . . . 146 V HA . 17103 1 930 . 2 2 3 3 VAL HB H 1 2.033 0.02 . 1 . . . . 146 V HB . 17103 1 931 . 2 2 3 3 VAL HG11 H 1 0.909 0.02 . 2 . . . . 146 V HG11 . 17103 1 932 . 2 2 3 3 VAL HG12 H 1 0.909 0.02 . 2 . . . . 146 V HG11 . 17103 1 933 . 2 2 3 3 VAL HG13 H 1 0.909 0.02 . 2 . . . . 146 V HG11 . 17103 1 934 . 2 2 3 3 VAL HG21 H 1 0.886 0.02 . 2 . . . . 146 V HG21 . 17103 1 935 . 2 2 3 3 VAL HG22 H 1 0.886 0.02 . 2 . . . . 146 V HG21 . 17103 1 936 . 2 2 3 3 VAL HG23 H 1 0.886 0.02 . 2 . . . . 146 V HG21 . 17103 1 937 . 2 2 4 4 ARG H H 1 8.279 0.02 . 1 . . . . 147 R HN . 17103 1 938 . 2 2 4 4 ARG HA H 1 4.276 0.02 . 1 . . . . 147 R HA . 17103 1 939 . 2 2 4 4 ARG HB2 H 1 1.738 0.02 . 2 . . . . 147 R HB1 . 17103 1 940 . 2 2 5 5 ILE H H 1 8.211 0.02 . 1 . . . . 148 I HN . 17103 1 941 . 2 2 5 5 ILE HA H 1 4.236 0.02 . 1 . . . . 148 I HA . 17103 1 942 . 2 2 5 5 ILE HB H 1 1.882 0.02 . 1 . . . . 148 I HB . 17103 1 943 . 2 2 5 5 ILE HD11 H 1 0.809 0.02 . 1 . . . . 148 I HD11 . 17103 1 944 . 2 2 5 5 ILE HD12 H 1 0.809 0.02 . 1 . . . . 148 I HD11 . 17103 1 945 . 2 2 5 5 ILE HD13 H 1 0.809 0.02 . 1 . . . . 148 I HD11 . 17103 1 946 . 2 2 5 5 ILE HG12 H 1 1.470 0.02 . 2 . . . . 148 I HG11 . 17103 1 947 . 2 2 5 5 ILE HG13 H 1 0.881 0.02 . 2 . . . . 148 I HG12 . 17103 1 948 . 2 2 5 5 ILE HG21 H 1 0.873 0.02 . 1 . . . . 148 I HG21 . 17103 1 949 . 2 2 5 5 ILE HG22 H 1 0.873 0.02 . 1 . . . . 148 I HG21 . 17103 1 950 . 2 2 5 5 ILE HG23 H 1 0.873 0.02 . 1 . . . . 148 I HG21 . 17103 1 951 . 2 2 6 6 SER H H 1 8.362 0.02 . 1 . . . . 149 S HN . 17103 1 952 . 2 2 6 6 SER HA H 1 4.078 0.02 . 1 . . . . 149 S HA . 17103 1 953 . 2 2 7 7 ALA H H 1 8.387 0.02 . 1 . . . . 150 A HN . 17103 1 954 . 2 2 7 7 ALA HA H 1 4.393 0.02 . 1 . . . . 150 A HA . 17103 1 955 . 2 2 7 7 ALA HB1 H 1 1.463 0.02 . 1 . . . . 150 A HB1 . 17103 1 956 . 2 2 7 7 ALA HB2 H 1 1.463 0.02 . 1 . . . . 150 A HB1 . 17103 1 957 . 2 2 7 7 ALA HB3 H 1 1.463 0.02 . 1 . . . . 150 A HB1 . 17103 1 958 . 2 2 8 8 ASP H H 1 8.382 0.02 . 1 . . . . 151 D HN . 17103 1 959 . 2 2 8 8 ASP HA H 1 4.390 0.02 . 1 . . . . 151 D HA . 17103 1 960 . 2 2 8 8 ASP HB2 H 1 2.640 0.02 . 2 . . . . 151 D HB1 . 17103 1 961 . 2 2 9 9 ALA H H 1 7.916 0.02 . 1 . . . . 152 A HN . 17103 1 962 . 2 2 9 9 ALA HA H 1 4.133 0.02 . 1 . . . . 152 A HA . 17103 1 963 . 2 2 9 9 ALA HB1 H 1 1.512 0.02 . 1 . . . . 152 A HB1 . 17103 1 964 . 2 2 9 9 ALA HB2 H 1 1.512 0.02 . 1 . . . . 152 A HB1 . 17103 1 965 . 2 2 9 9 ALA HB3 H 1 1.512 0.02 . 1 . . . . 152 A HB1 . 17103 1 966 . 2 2 10 10 MET H H 1 8.212 0.02 . 1 . . . . 153 M HN . 17103 1 967 . 2 2 10 10 MET HA H 1 4.114 0.02 . 1 . . . . 153 M HA . 17103 1 968 . 2 2 10 10 MET HB2 H 1 2.168 0.02 . 2 . . . . 153 M HB1 . 17103 1 969 . 2 2 10 10 MET HE1 H 1 2.098 0.02 . 1 . . . . 153 M HE1 . 17103 1 970 . 2 2 10 10 MET HE2 H 1 2.098 0.02 . 1 . . . . 153 M HE1 . 17103 1 971 . 2 2 10 10 MET HE3 H 1 2.098 0.02 . 1 . . . . 153 M HE1 . 17103 1 972 . 2 2 10 10 MET HG2 H 1 2.138 0.02 . 2 . . . . 153 M HG1 . 17103 1 973 . 2 2 12 12 GLN H H 1 8.161 0.02 . 1 . . . . 155 Q HN . 17103 1 974 . 2 2 12 12 GLN HA H 1 4.052 0.02 . 1 . . . . 155 Q HA . 17103 1 975 . 2 2 12 12 GLN HB2 H 1 2.103 0.02 . 2 . . . . 155 Q HB1 . 17103 1 976 . 2 2 13 13 ALA H H 1 7.907 0.02 . 1 . . . . 156 A HN . 17103 1 977 . 2 2 13 13 ALA HA H 1 4.182 0.02 . 1 . . . . 156 A HA . 17103 1 978 . 2 2 13 13 ALA HB1 H 1 1.476 0.02 . 1 . . . . 156 A HB1 . 17103 1 979 . 2 2 13 13 ALA HB2 H 1 1.476 0.02 . 1 . . . . 156 A HB1 . 17103 1 980 . 2 2 13 13 ALA HB3 H 1 1.476 0.02 . 1 . . . . 156 A HB1 . 17103 1 981 . 2 2 14 14 LEU H H 1 7.978 0.02 . 1 . . . . 157 L HN . 17103 1 982 . 2 2 14 14 LEU HA H 1 4.136 0.02 . 1 . . . . 157 L HA . 17103 1 983 . 2 2 14 14 LEU HB2 H 1 1.859 0.02 . 2 . . . . 157 L HB1 . 17103 1 984 . 2 2 14 14 LEU HB3 H 1 1.775 0.02 . 2 . . . . 157 L HB2 . 17103 1 985 . 2 2 14 14 LEU HD11 H 1 0.882 0.02 . 2 . . . . 157 L HD11 . 17103 1 986 . 2 2 14 14 LEU HD12 H 1 0.882 0.02 . 2 . . . . 157 L HD11 . 17103 1 987 . 2 2 14 14 LEU HD13 H 1 0.882 0.02 . 2 . . . . 157 L HD11 . 17103 1 988 . 2 2 14 14 LEU HD21 H 1 0.755 0.02 . 2 . . . . 157 L HD21 . 17103 1 989 . 2 2 14 14 LEU HD22 H 1 0.755 0.02 . 2 . . . . 157 L HD21 . 17103 1 990 . 2 2 14 14 LEU HD23 H 1 0.755 0.02 . 2 . . . . 157 L HD21 . 17103 1 991 . 2 2 14 14 LEU HG H 1 1.548 0.02 . 1 . . . . 157 L HG . 17103 1 992 . 2 2 15 15 LEU H H 1 8.182 0.02 . 1 . . . . 158 L HN . 17103 1 993 . 2 2 15 15 LEU HA H 1 4.121 0.02 . 1 . . . . 158 L HA . 17103 1 994 . 2 2 15 15 LEU HB2 H 1 1.832 0.02 . 2 . . . . 158 L HB1 . 17103 1 995 . 2 2 15 15 LEU HB3 H 1 1.737 0.02 . 2 . . . . 158 L HB2 . 17103 1 996 . 2 2 15 15 LEU HD11 H 1 0.930 0.02 . 2 . . . . 158 L HD11 . 17103 1 997 . 2 2 15 15 LEU HD12 H 1 0.930 0.02 . 2 . . . . 158 L HD11 . 17103 1 998 . 2 2 15 15 LEU HD13 H 1 0.930 0.02 . 2 . . . . 158 L HD11 . 17103 1 999 . 2 2 15 15 LEU HD21 H 1 0.883 0.02 . 2 . . . . 158 L HD21 . 17103 1 1000 . 2 2 15 15 LEU HD22 H 1 0.883 0.02 . 2 . . . . 158 L HD21 . 17103 1 1001 . 2 2 15 15 LEU HD23 H 1 0.883 0.02 . 2 . . . . 158 L HD21 . 17103 1 1002 . 2 2 15 15 LEU HG H 1 1.553 0.02 . 1 . . . . 158 L HG . 17103 1 1003 . 2 2 16 16 GLY H H 1 7.979 0.02 . 1 . . . . 159 G HN . 17103 1 1004 . 2 2 16 16 GLY HA2 H 1 3.961 0.02 . 2 . . . . 159 G HA1 . 17103 1 1005 . 2 2 17 17 ALA H H 1 8.017 0.02 . 1 . . . . 160 A HN . 17103 1 1006 . 2 2 17 17 ALA HA H 1 4.283 0.02 . 1 . . . . 160 A HA . 17103 1 1007 . 2 2 17 17 ALA HB1 H 1 1.427 0.02 . 1 . . . . 160 A HB1 . 17103 1 1008 . 2 2 17 17 ALA HB2 H 1 1.427 0.02 . 1 . . . . 160 A HB1 . 17103 1 1009 . 2 2 17 17 ALA HB3 H 1 1.427 0.02 . 1 . . . . 160 A HB1 . 17103 1 1010 . 2 2 18 18 ARG H H 1 8.065 0.02 . 1 . . . . 161 R HN . 17103 1 1011 . 2 2 18 18 ARG HA H 1 4.242 0.02 . 1 . . . . 161 R HA . 17103 1 1012 . 2 2 19 19 ALA H H 1 8.054 0.02 . 1 . . . . 162 A HN . 17103 1 1013 . 2 2 19 19 ALA HA H 1 4.276 0.02 . 1 . . . . 162 A HA . 17103 1 1014 . 2 2 19 19 ALA HB1 H 1 1.410 0.02 . 1 . . . . 162 A HB1 . 17103 1 1015 . 2 2 19 19 ALA HB2 H 1 1.410 0.02 . 1 . . . . 162 A HB1 . 17103 1 1016 . 2 2 19 19 ALA HB3 H 1 1.410 0.02 . 1 . . . . 162 A HB1 . 17103 1 stop_ save_