data_17243 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17243 _Entry.Title ; The Solution Structure of Human Cardiac Troponin C in complex with the Green Tea Polyphenol; (-)-epigallocatechin-3-gallate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-10-09 _Entry.Accession_date 2010-10-09 _Entry.Last_release_date 2011-06-01 _Entry.Original_release_date 2011-06-01 _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. . 17243 2 Monica Li . X. . 17243 3 Brian Sykes . D. . 17243 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 . 'not applicable' 'not applicable' . 17243 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CA2+ BINDING PROTEIN' . 17243 'CA2+ SENSITIZER' . 17243 EGCG . 17243 'TROPONIN C' . 17243 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17243 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 219 17243 '15N chemical shifts' 70 17243 '1H chemical shifts' 467 17243 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-06-01 2010-10-09 original author . 17243 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KDH 'BMRB Entry Tracking System' 17243 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17243 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19542563 _Citation.Full_citation . _Citation.Title 'Solution structure of human cardiac troponin C in complex with the green tea polyphenol, (-)-epigallocatechin 3-gallate.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 284 _Citation.Journal_issue 34 _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 23012 _Citation.Page_last 23023 _Citation.Year 2009 _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. . 17243 1 2 Monica Li . X. . 17243 1 3 Brian Sykes . D. . 17243 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17243 _Assembly.ID 1 _Assembly.Name PROTEIN _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 cCTnC 1 $cCTnC A . yes native no no . . . 17243 1 2 'CALCIUM ION_1' 2 $CA B . no native no no . . . 17243 1 3 'CALCIUM ION_2' 2 $CA C . no native no no . . . 17243 1 4 '(-)-EPIGALLOCATECHIN GALLATE' 3 $EGC D . no native no no . . . 17243 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cCTnC _Entity.Sf_category entity _Entity.Sf_framecode cCTnC _Entity.Entry_ID 17243 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cCTnC _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 ; MGKSEEELSDLFRMFDKNAD GYIDLDELKIMLQATGETIT EDDIEELMKDGDKNNDGRID YDEFLEFMKGVE ; _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 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8369.260 _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 . . . . . 98.61 161 98.59 100.00 1.41e-38 . . . . 17243 1 2 no BMRB 15388 . F153W . . . . . 98.61 161 98.59 100.00 1.41e-38 . . . . 17243 1 3 no BMRB 15400 . F153(FTR) . . . . . 98.61 161 98.59 98.59 6.07e-38 . . . . 17243 1 4 no BMRB 15427 . F104(FTR) . . . . . 98.61 161 98.59 100.00 1.41e-38 . . . . 17243 1 5 no BMRB 16752 . TnC . . . . . 98.61 161 97.18 100.00 5.16e-38 . . . . 17243 1 6 no BMRB 17440 . CcTnC . . . . . 100.00 72 100.00 100.00 2.21e-40 . . . . 17243 1 7 no BMRB 19816 . cCTnC . . . . . 100.00 72 100.00 100.00 2.21e-40 . . . . 17243 1 8 no BMRB 19817 . cCTnC . . . . . 100.00 72 98.61 98.61 2.85e-39 . . . . 17243 1 9 no BMRB 25120 . cTnC . . . . . 98.61 161 100.00 100.00 4.07e-39 . . . . 17243 1 10 no PDB 1AJ4 . "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 1 Structure" . . . . . 98.61 161 97.18 100.00 2.82e-38 . . . . 17243 1 11 no PDB 1DTL . "Crystal Structure Of Calcium-Saturated (3ca2+) Cardiac Troponin C Complexed With The Calcium Sensitizer Bepridil At 2.15 A Reso" . . . . . 98.61 161 98.59 100.00 1.70e-38 . . . . 17243 1 12 no PDB 1FI5 . "Nmr Structure Of The C Terminal Domain Of Cardiac Troponin C Bound To The N Terminal Domain Of Cardiac Troponin I." . . . . . 98.61 81 97.18 100.00 1.23e-38 . . . . 17243 1 13 no PDB 1IH0 . "Structure Of The C-Domain Of Human Cardiac Troponin C In Complex With Ca2+ Sensitizer Emd 57033" . . . . . 97.22 71 98.57 100.00 3.13e-38 . . . . 17243 1 14 no PDB 1J1D . "Crystal Structure Of The 46kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" . . . . . 98.61 161 98.59 100.00 1.70e-38 . . . . 17243 1 15 no PDB 1J1E . "Crystal Structure Of The 52kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" . . . . . 98.61 161 98.59 100.00 1.70e-38 . . . . 17243 1 16 no PDB 1LA0 . "Solution Structure Of Calcium Saturated Cardiac Troponin C In The Troponin C-Troponin I Complex" . . . . . 98.61 161 97.18 100.00 5.16e-38 . . . . 17243 1 17 no PDB 1OZS . "C-Domain Of Human Cardiac Troponin C In Complex With The Inhibitory Region Of Human Cardiac Troponin I" . . . . . 98.61 73 98.59 100.00 4.77e-39 . . . . 17243 1 18 no PDB 1SBJ . "Nmr Structure Of The Mg2+-Loaded C Terminal Domain Of Cardiac Troponin C Bound To The N Terminal Domain Of Cardiac Troponin I" . . . . . 98.61 81 97.18 100.00 1.23e-38 . . . . 17243 1 19 no PDB 1SCV . "Nmr Structure Of The C Terminal Domain Of Cardiac Troponin C Bound To The N Terminal Domain Of Cardiac Troponin I" . . . . . 98.61 81 97.18 100.00 1.23e-38 . . . . 17243 1 20 no PDB 2JT0 . "Solution Structure Of F104w Cardiac Troponin C" . . . . . 98.61 161 98.59 100.00 1.41e-38 . . . . 17243 1 21 no PDB 2JT3 . "Solution Structure Of F153w Cardiac Troponin C" . . . . . 98.61 161 98.59 100.00 1.41e-38 . . . . 17243 1 22 no PDB 2JT8 . "Solution Structure Of The F153-To-5-Flurotryptophan Mutant Of Human Cardiac Troponin C" . . . . . 98.61 161 98.59 98.59 6.07e-38 . . . . 17243 1 23 no PDB 2JTZ . "Solution Structure And Chemical Shift Assignments Of The F104-To-5-Flurotryptophan Mutant Of Cardiac Troponin C" . . . . . 98.61 161 98.59 98.59 6.07e-38 . . . . 17243 1 24 no PDB 2KDH . "The Solution Structure Of Human Cardiac Troponin C In Complex With The Green Tea Polyphenol; (-)- Epigallocatechin-3-Gallate" . . . . . 100.00 72 100.00 100.00 2.21e-40 . . . . 17243 1 25 no PDB 2L98 . "Structure Of Trans-Resveratrol In Complex With The Cardiac Regulatory Protein Troponin C" . . . . . 100.00 72 100.00 100.00 2.21e-40 . . . . 17243 1 26 no PDB 2MLE . "Nmr Structure Of The C-domain Of Troponin C Bound To The Anchoring Region Of Troponin I" . . . . . 100.00 72 100.00 100.00 2.21e-40 . . . . 17243 1 27 no PDB 2MLF . "Nmr Structure Of The Dilated Cardiomyopathy Mutation G159d In Troponin C Bound To The Anchoring Region Of Troponin I" . . . . . 100.00 72 98.61 98.61 2.85e-39 . . . . 17243 1 28 no PDB 3CTN . "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 30 Structures" . . . . . 98.61 76 97.18 100.00 1.45e-38 . . . . 17243 1 29 no DBJ BAA02369 . "cardiac troponin C [Gallus gallus]" . . . . . 98.61 161 97.18 100.00 5.16e-38 . . . . 17243 1 30 no DBJ BAG36483 . "unnamed protein product [Homo sapiens]" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 17243 1 31 no EMBL CAA30736 . "unnamed protein product [Homo sapiens]" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 17243 1 32 no EMBL CAG46663 . "TNNC1 [Homo sapiens]" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 17243 1 33 no EMBL CAG46683 . "TNNC1 [Homo sapiens]" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 17243 1 34 no GB AAA36772 . "slow twitch skeletal/cardiac muscle troponin C [Homo sapiens]" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 17243 1 35 no GB AAA37492 . "slow/cardiac troponin C, partial [Mus musculus]" . . . . . 98.61 161 98.59 100.00 1.51e-38 . . . . 17243 1 36 no GB AAA37493 . "slow/cardiac troponin C [Mus musculus]" . . . . . 98.61 161 98.59 100.00 1.51e-38 . . . . 17243 1 37 no GB AAA48654 . "slow muscle troponin C [Gallus gallus]" . . . . . 98.61 161 97.18 100.00 5.16e-38 . . . . 17243 1 38 no GB AAB91994 . "cardiac ventricular troponin C [Homo sapiens]" . . . . . 98.61 160 98.59 98.59 1.11e-36 . . . . 17243 1 39 no PIR TPHUCC . "troponin C, cardiac and slow skeletal muscle - human" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 17243 1 40 no PRF 1510257A . "troponin C" . . . . . 98.61 161 98.59 100.00 1.95e-38 . . . . 17243 1 41 no PRF 750650A . "troponin c,cardiac" . . . . . 98.61 161 98.59 100.00 1.95e-38 . . . . 17243 1 42 no REF NP_001029277 . "troponin C, slow skeletal and cardiac muscles [Rattus norvegicus]" . . . . . 98.61 161 98.59 100.00 1.51e-38 . . . . 17243 1 43 no REF NP_001029523 . "troponin C, slow skeletal and cardiac muscles [Bos taurus]" . . . . . 98.61 161 98.59 100.00 1.95e-38 . . . . 17243 1 44 no REF NP_001123715 . "troponin C, slow skeletal and cardiac muscles [Sus scrofa]" . . . . . 98.61 161 98.59 100.00 1.95e-38 . . . . 17243 1 45 no REF NP_001272501 . "troponin C, slow skeletal and cardiac muscles [Capra hircus]" . . . . . 98.61 161 98.59 100.00 1.95e-38 . . . . 17243 1 46 no REF NP_001291793 . "troponin C type 1 (slow) [Ailuropoda melanoleuca]" . . . . . 98.61 161 97.18 98.59 5.16e-38 . . . . 17243 1 47 no SP P02591 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 17243 1 48 no SP P09860 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 98.61 161 97.18 100.00 5.16e-38 . . . . 17243 1 49 no SP P19123 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 98.61 161 98.59 100.00 1.51e-38 . . . . 17243 1 50 no SP P63315 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 98.61 161 98.59 100.00 1.95e-38 . . . . 17243 1 51 no SP P63316 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 17243 1 52 no TPG DAA16908 . "TPA: troponin C, slow skeletal and cardiac muscles [Bos taurus]" . . . . . 98.61 161 98.59 100.00 1.95e-38 . . . . 17243 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 90 MET . 17243 1 2 91 GLY . 17243 1 3 92 LYS . 17243 1 4 93 SER . 17243 1 5 94 GLU . 17243 1 6 95 GLU . 17243 1 7 96 GLU . 17243 1 8 97 LEU . 17243 1 9 98 SER . 17243 1 10 99 ASP . 17243 1 11 100 LEU . 17243 1 12 101 PHE . 17243 1 13 102 ARG . 17243 1 14 103 MET . 17243 1 15 104 PHE . 17243 1 16 105 ASP . 17243 1 17 106 LYS . 17243 1 18 107 ASN . 17243 1 19 108 ALA . 17243 1 20 109 ASP . 17243 1 21 110 GLY . 17243 1 22 111 TYR . 17243 1 23 112 ILE . 17243 1 24 113 ASP . 17243 1 25 114 LEU . 17243 1 26 115 ASP . 17243 1 27 116 GLU . 17243 1 28 117 LEU . 17243 1 29 118 LYS . 17243 1 30 119 ILE . 17243 1 31 120 MET . 17243 1 32 121 LEU . 17243 1 33 122 GLN . 17243 1 34 123 ALA . 17243 1 35 124 THR . 17243 1 36 125 GLY . 17243 1 37 126 GLU . 17243 1 38 127 THR . 17243 1 39 128 ILE . 17243 1 40 129 THR . 17243 1 41 130 GLU . 17243 1 42 131 ASP . 17243 1 43 132 ASP . 17243 1 44 133 ILE . 17243 1 45 134 GLU . 17243 1 46 135 GLU . 17243 1 47 136 LEU . 17243 1 48 137 MET . 17243 1 49 138 LYS . 17243 1 50 139 ASP . 17243 1 51 140 GLY . 17243 1 52 141 ASP . 17243 1 53 142 LYS . 17243 1 54 143 ASN . 17243 1 55 144 ASN . 17243 1 56 145 ASP . 17243 1 57 146 GLY . 17243 1 58 147 ARG . 17243 1 59 148 ILE . 17243 1 60 149 ASP . 17243 1 61 150 TYR . 17243 1 62 151 ASP . 17243 1 63 152 GLU . 17243 1 64 153 PHE . 17243 1 65 154 LEU . 17243 1 66 155 GLU . 17243 1 67 156 PHE . 17243 1 68 157 MET . 17243 1 69 158 LYS . 17243 1 70 159 GLY . 17243 1 71 160 VAL . 17243 1 72 161 GLU . 17243 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 17243 1 . GLY 2 2 17243 1 . LYS 3 3 17243 1 . SER 4 4 17243 1 . GLU 5 5 17243 1 . GLU 6 6 17243 1 . GLU 7 7 17243 1 . LEU 8 8 17243 1 . SER 9 9 17243 1 . ASP 10 10 17243 1 . LEU 11 11 17243 1 . PHE 12 12 17243 1 . ARG 13 13 17243 1 . MET 14 14 17243 1 . PHE 15 15 17243 1 . ASP 16 16 17243 1 . LYS 17 17 17243 1 . ASN 18 18 17243 1 . ALA 19 19 17243 1 . ASP 20 20 17243 1 . GLY 21 21 17243 1 . TYR 22 22 17243 1 . ILE 23 23 17243 1 . ASP 24 24 17243 1 . LEU 25 25 17243 1 . ASP 26 26 17243 1 . GLU 27 27 17243 1 . LEU 28 28 17243 1 . LYS 29 29 17243 1 . ILE 30 30 17243 1 . MET 31 31 17243 1 . LEU 32 32 17243 1 . GLN 33 33 17243 1 . ALA 34 34 17243 1 . THR 35 35 17243 1 . GLY 36 36 17243 1 . GLU 37 37 17243 1 . THR 38 38 17243 1 . ILE 39 39 17243 1 . THR 40 40 17243 1 . GLU 41 41 17243 1 . ASP 42 42 17243 1 . ASP 43 43 17243 1 . ILE 44 44 17243 1 . GLU 45 45 17243 1 . GLU 46 46 17243 1 . LEU 47 47 17243 1 . MET 48 48 17243 1 . LYS 49 49 17243 1 . ASP 50 50 17243 1 . GLY 51 51 17243 1 . ASP 52 52 17243 1 . LYS 53 53 17243 1 . ASN 54 54 17243 1 . ASN 55 55 17243 1 . ASP 56 56 17243 1 . GLY 57 57 17243 1 . ARG 58 58 17243 1 . ILE 59 59 17243 1 . ASP 60 60 17243 1 . TYR 61 61 17243 1 . ASP 62 62 17243 1 . GLU 63 63 17243 1 . PHE 64 64 17243 1 . LEU 65 65 17243 1 . GLU 66 66 17243 1 . PHE 67 67 17243 1 . MET 68 68 17243 1 . LYS 69 69 17243 1 . GLY 70 70 17243 1 . VAL 71 71 17243 1 . GLU 72 72 17243 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 17243 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 17243 2 stop_ save_ save_EGC _Entity.Sf_category entity _Entity.Sf_framecode EGC _Entity.Entry_ID 17243 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name EGC _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 EGC _Entity.Nonpolymer_comp_label $chem_comp_EGC _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 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 602.797 _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 . EGC . 17243 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17243 _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 $cCTnC . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17243 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 17243 _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 $cCTnC . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . PET3C . . . . . . 17243 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 17243 _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 . _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 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 no _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:21:54 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYAP InChIKey InChI 1.02b 17243 CA [Ca++] SMILES CACTVS 3.341 17243 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 17243 CA [Ca+2] SMILES ACDLabs 10.04 17243 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 17243 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17243 CA InChI=1/Ca/q+2 InChI InChI 1.02b 17243 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 17243 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17243 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 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 17243 CA stop_ save_ save_chem_comp_EGC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EGC _Chem_comp.Entry_ID 17243 _Chem_comp.ID EGC _Chem_comp.Provenance . _Chem_comp.Name 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code EGC _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 EGC _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 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C32 H58 O10' _Chem_comp.Formula_weight 602.797 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1JP3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:57:13 2009 ; _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 CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO SMILES 'OpenEye OEToolkits' 1.5.0 17243 EGC CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17243 EGC CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 SMILES CACTVS 3.341 17243 EGC CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 SMILES_CANONICAL CACTVS 3.341 17243 EGC InChI=1/C32H58O10/c1-31(2,3)28-32(4,5)29-6-8-30(9-7-29)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33/h6-9,33H,10-28H2,1-5H3 InChI InChI 1.02b 17243 EGC O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOCCOCCOCCOCCOCCOCCO SMILES ACDLabs 10.04 17243 EGC VJYAJQFKKLYARJ-UHFFFAOYAM InChIKey InChI 1.02b 17243 EGC 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 2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17243 EGC 26-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol 'SYSTEMATIC NAME' ACDLabs 10.04 17243 EGC 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 C11 . C11 . . C . . N 0 . . . . . . . . . . 45.464 . 37.193 . 50.223 . -3.185 -0.970 -2.684 . . 17243 EGC C12 . C12 . . C . . N 0 . . . . . . . . . . 46.615 . 38.163 . 50.475 . -4.464 -0.320 -3.176 . . 17243 EGC C14 . C14 . . C . . N 0 . . . . . . . . . . . . . . . . -6.796 -0.590 -3.280 . . 17243 EGC C15 . C15 . . C . . N 0 . . . . . . . . . . . . . . . . -7.928 -1.531 -2.915 . . 17243 EGC C17 . C17 . . C . . N 0 . . . . . . . . . . . . . . . . -8.999 -2.580 -1.105 . . 17243 EGC C18 . C18 . . C . . N 0 . . . . . . . . . . . . . . . . -8.958 -2.743 0.402 . . 17243 EGC C2 . C2 . . C . . N 0 . . . . . . . . . . 45.865 . 30.378 . 56.245 . -5.118 3.366 2.489 . . 17243 EGC C20 . C20 . . C . . N 0 . . . . . . . . . . . . . . . . -7.615 -3.484 2.183 . . 17243 EGC C21 . C21 . . C . . N 0 . . . . . . . . . . . . . . . . -6.274 -4.109 2.515 . . 17243 EGC C23 . C23 . . C . . N 0 . . . . . . . . . . . . . . . . -4.942 -6.012 2.157 . . 17243 EGC C24 . C24 . . C . . N 0 . . . . . . . . . . . . . . . . -4.914 -7.366 1.474 . . 17243 EGC C26 . C26 . . C . . N 0 . . . . . . . . . . . . . . . . -5.062 -8.423 -0.620 . . 17243 EGC C27 . C27 . . C . . N 0 . . . . . . . . . . . . . . . . -5.267 -8.165 -2.100 . . 17243 EGC C29 . C29 . . C . . N 0 . . . . . . . . . . . . . . . . -4.543 -6.482 -3.617 . . 17243 EGC C3 . C3 . . C . . N 0 . . . . . . . . . . 45.862 . 31.817 . 55.768 . -3.904 2.750 3.158 . . 17243 EGC C30 . C30 . . C . . N 0 . . . . . . . . . . . . . . . . -3.919 -5.241 -3.743 . . 17243 EGC C31 . C31 . . C . . N 0 . . . . . . . . . . . . . . . . -4.230 -4.410 -4.820 . . 17243 EGC C32 . C32 . . C . . N 0 . . . . . . . . . . . . . . . . -5.154 -4.851 -5.731 . . 17243 EGC C33 . C33 . . C . . N 0 . . . . . . . . . . . . . . . . -5.788 -6.063 -5.644 . . 17243 EGC C34 . C34 . . C . . N 0 . . . . . . . . . . . . . . . . -5.477 -6.893 -4.568 . . 17243 EGC C35 . C35 . . C . . N 0 . . . . . . . . . . . . . . . . -5.497 -3.934 -6.922 . . 17243 EGC C36 . C36 . . C . . N 0 . . . . . . . . . . . . . . . . -6.059 -2.615 -6.316 . . 17243 EGC C37 . C37 . . C . . N 0 . . . . . . . . . . . . . . . . -6.618 -4.483 -7.828 . . 17243 EGC C38 . C38 . . C . . N 0 . . . . . . . . . . . . . . . . -4.239 -3.542 -7.779 . . 17243 EGC C39 . C39 . . C . . N 0 . . . . . . . . . . . . . . . . -3.301 -4.611 -8.431 . . 17243 EGC C40 . C40 . . C . . N 0 . . . . . . . . . . . . . . . . -2.134 -3.844 -9.101 . . 17243 EGC C41 . C41 . . C . . N 0 . . . . . . . . . . . . . . . . -4.015 -5.396 -9.548 . . 17243 EGC C42 . C42 . . C . . N 0 . . . . . . . . . . . . . . . . -2.692 -5.600 -7.430 . . 17243 EGC C5 . C5 . . C . . N 0 . . . . . . . . . . 44.496 . 33.743 . 55.536 . -2.599 0.799 3.266 . . 17243 EGC C6 . C6 . . C . . N 0 . . . . . . . . . . 43.531 . 33.747 . 54.354 . -2.477 -0.613 2.726 . . 17243 EGC C8 . C8 . . C . . N 0 . . . . . . . . . . 44.616 . 35.653 . 53.396 . -2.212 -1.859 0.752 . . 17243 EGC C9 . C9 . . C . . N 0 . . . . . . . . . . 44.651 . 35.684 . 51.874 . -2.084 -1.737 -0.754 . . 17243 EGC H1 . H1 . . H . . N 0 . . . . . . . . . . 45.692 . 30.003 . 54.339 . -6.023 1.653 2.563 . . 17243 EGC H111 . H111 . . H . . N 0 . . . . . . . . . . 45.872 . 36.214 . 49.929 . -2.312 -0.356 -2.925 . . 17243 EGC H112 . H112 . . H . . N 0 . . . . . . . . . . 44.827 . 37.590 . 49.419 . -3.068 -1.966 -3.122 . . 17243 EGC H121 . H121 . . H . . N 0 . . . . . . . . . . 47.019 . 39.092 . 50.904 . -4.450 -0.195 -4.263 . . 17243 EGC H122 . H122 . . H . . N 0 . . . . . . . . . . 47.594 . 38.440 . 50.893 . -4.609 0.651 -2.695 . . 17243 EGC H141 . H141 . . H . . N 0 . . . . . . . . . . . . . . . . -6.919 0.382 -2.793 . . 17243 EGC H142 . H142 . . H . . N 0 . . . . . . . . . . . . . . . . -6.744 -0.456 -4.364 . . 17243 EGC H151 . H151 . . H . . N 0 . . . . . . . . . . . . . . . . -7.797 -2.508 -3.390 . . 17243 EGC H152 . H152 . . H . . N 0 . . . . . . . . . . . . . . . . -8.891 -1.104 -3.211 . . 17243 EGC H171 . H171 . . H . . N 0 . . . . . . . . . . . . . . . . -9.943 -2.131 -1.428 . . 17243 EGC H172 . H172 . . H . . N 0 . . . . . . . . . . . . . . . . -8.862 -3.546 -1.598 . . 17243 EGC H181 . H181 . . H . . N 0 . . . . . . . . . . . . . . . . -9.761 -3.400 0.750 . . 17243 EGC H182 . H182 . . H . . N 0 . . . . . . . . . . . . . . . . -9.039 -1.769 0.895 . . 17243 EGC H201 . H201 . . H . . N 0 . . . . . . . . . . . . . . . . -7.715 -2.496 2.643 . . 17243 EGC H202 . H202 . . H . . N 0 . . . . . . . . . . . . . . . . -8.432 -4.130 2.516 . . 17243 EGC H21 . H21 . . H . . N 0 . . . . . . . . . . 45.027 . 30.225 . 56.941 . -4.993 3.403 1.403 . . 17243 EGC H211 . H211 . . H . . N 0 . . . . . . . . . . . . . . . . -6.159 -4.246 3.595 . . 17243 EGC H212 . H212 . . H . . N 0 . . . . . . . . . . . . . . . . -5.457 -3.490 2.132 . . 17243 EGC H22 . H22 . . H . . N 0 . . . . . . . . . . 46.818 . 30.169 . 56.753 . -5.297 4.374 2.874 . . 17243 EGC H231 . H231 . . H . . N 0 . . . . . . . . . . . . . . . . -4.149 -5.361 1.776 . . 17243 EGC H232 . H232 . . H . . N 0 . . . . . . . . . . . . . . . . -4.836 -6.128 3.240 . . 17243 EGC H241 . H241 . . H . . N 0 . . . . . . . . . . . . . . . . -5.717 -8.011 1.844 . . 17243 EGC H242 . H242 . . H . . N 0 . . . . . . . . . . . . . . . . -3.948 -7.853 1.629 . . 17243 EGC H261 . H261 . . H . . N 0 . . . . . . . . . . . . . . . . -4.090 -8.890 -0.431 . . 17243 EGC H262 . H262 . . H . . N 0 . . . . . . . . . . . . . . . . -5.860 -9.061 -0.229 . . 17243 EGC H271 . H271 . . H . . N 0 . . . . . . . . . . . . . . . . -6.232 -7.684 -2.287 . . 17243 EGC H272 . H272 . . H . . N 0 . . . . . . . . . . . . . . . . -5.205 -9.101 -2.664 . . 17243 EGC H30 . H30 . . H . . N 0 . . . . . . . . . . . . . . . . -3.191 -4.915 -3.006 . . 17243 EGC H31 . H31 . . H . . N 0 . . . . . . . . . . . . . . . . -3.740 -3.445 -4.909 . . 17243 EGC H31A . H31A . . H . . N 0 . . . . . . . . . . 46.670 . 32.370 . 56.270 . -4.036 2.699 4.244 . . 17243 EGC H32 . H32 . . H . . N 0 . . . . . . . . . . 46.019 . 31.841 . 54.680 . -3.004 3.325 2.923 . . 17243 EGC H33 . H33 . . H . . N 0 . . . . . . . . . . . . . . . . -6.517 -6.391 -6.380 . . 17243 EGC H34 . H34 . . H . . N 0 . . . . . . . . . . . . . . . . -5.966 -7.860 -4.475 . . 17243 EGC H361 . H361 . . H . . N 0 . . . . . . . . . . . . . . . . -5.309 -2.082 -5.720 . . 17243 EGC H362 . H362 . . H . . N 0 . . . . . . . . . . . . . . . . -6.918 -2.810 -5.662 . . 17243 EGC H363 . H363 . . H . . N 0 . . . . . . . . . . . . . . . . -6.392 -1.928 -7.103 . . 17243 EGC H371 . H371 . . H . . N 0 . . . . . . . . . . . . . . . . -7.572 -4.552 -7.290 . . 17243 EGC H372 . H372 . . H . . N 0 . . . . . . . . . . . . . . . . -6.788 -3.827 -8.689 . . 17243 EGC H373 . H373 . . H . . N 0 . . . . . . . . . . . . . . . . -6.394 -5.485 -8.205 . . 17243 EGC H381 . H381 . . H . . N 0 . . . . . . . . . . . . . . . . -4.588 -2.892 -8.596 . . 17243 EGC H382 . H382 . . H . . N 0 . . . . . . . . . . . . . . . . -3.609 -2.880 -7.169 . . 17243 EGC H401 . H401 . . H . . N 0 . . . . . . . . . . . . . . . . -1.549 -3.286 -8.361 . . 17243 EGC H402 . H402 . . H . . N 0 . . . . . . . . . . . . . . . . -2.506 -3.128 -9.843 . . 17243 EGC H403 . H403 . . H . . N 0 . . . . . . . . . . . . . . . . -1.447 -4.527 -9.614 . . 17243 EGC H411 . H411 . . H . . N 0 . . . . . . . . . . . . . . . . -4.513 -4.722 -10.253 . . 17243 EGC H412 . H412 . . H . . N 0 . . . . . . . . . . . . . . . . -3.300 -5.998 -10.122 . . 17243 EGC H413 . H413 . . H . . N 0 . . . . . . . . . . . . . . . . -4.761 -6.092 -9.161 . . 17243 EGC H421 . H421 . . H . . N 0 . . . . . . . . . . . . . . . . -1.967 -6.259 -7.922 . . 17243 EGC H422 . H422 . . H . . N 0 . . . . . . . . . . . . . . . . -2.159 -5.079 -6.627 . . 17243 EGC H423 . H423 . . H . . N 0 . . . . . . . . . . . . . . . . -3.451 -6.248 -6.984 . . 17243 EGC H51 . H51 . . H . . N 0 . . . . . . . . . . 44.120 . 34.425 . 56.313 . -1.712 1.392 3.025 . . 17243 EGC H52 . H52 . . H . . N 0 . . . . . . . . . . 45.487 . 34.073 . 55.192 . -2.748 0.783 4.350 . . 17243 EGC H61 . H61 . . H . . N 0 . . . . . . . . . . 43.932 . 33.105 . 53.555 . -3.371 -1.201 2.954 . . 17243 EGC H62 . H62 . . H . . N 0 . . . . . . . . . . 42.553 . 33.366 . 54.685 . -1.594 -1.107 3.143 . . 17243 EGC H81 . H81 . . H . . N 0 . . . . . . . . . . 44.710 . 36.679 . 53.782 . -1.328 -2.338 1.185 . . 17243 EGC H82 . H82 . . H . . N 0 . . . . . . . . . . 45.449 . 35.035 . 53.762 . -3.107 -2.430 1.015 . . 17243 EGC H91 . H91 . . H . . N 0 . . . . . . . . . . 45.552 . 35.161 . 51.520 . -1.989 -2.721 -1.224 . . 17243 EGC H92 . H92 . . H . . N 0 . . . . . . . . . . 43.752 . 35.187 . 51.481 . -1.220 -1.120 -1.017 . . 17243 EGC O1 . O1 . . O . . N 0 . . . . . . . . . . 45.724 . 29.500 . 55.144 . -6.261 2.570 2.777 . . 17243 EGC O10 . O10 . . O . . N 0 . . . . . . . . . . 44.679 . 37.041 . 51.414 . -3.251 -1.111 -1.270 . . 17243 EGC O13 . O13 . . O . . N 0 . . . . . . . . . . . . . . . . -5.566 -1.152 -2.840 . . 17243 EGC O16 . O16 . . O . . N 0 . . . . . . . . . . . . . . . . -7.939 -1.720 -1.507 . . 17243 EGC O19 . O19 . . O . . N 0 . . . . . . . . . . . . . . . . -7.717 -3.327 0.772 . . 17243 EGC O22 . O22 . . O . . N 0 . . . . . . . . . . . . . . . . -6.192 -5.386 1.896 . . 17243 EGC O25 . O25 . . O . . N 0 . . . . . . . . . . . . . . . . -5.101 -7.184 0.077 . . 17243 EGC O28 . O28 . . O . . N 0 . . . . . . . . . . . . . . . . -4.238 -7.294 -2.567 . . 17243 EGC O4 . O4 . . O . . N 0 . . . . . . . . . . 44.605 . 32.425 . 56.079 . -3.728 1.428 2.671 . . 17243 EGC O7 . O7 . . O . . N 0 . . . . . . . . . . 43.372 . 35.086 . 53.853 . -2.331 -0.558 1.314 . . 17243 EGC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O1 C2 . . . . 17243 EGC 2 . SING O1 H1 . . . . 17243 EGC 3 . SING C2 C3 . . . . 17243 EGC 4 . SING C2 H21 . . . . 17243 EGC 5 . SING C2 H22 . . . . 17243 EGC 6 . SING C3 O4 . . . . 17243 EGC 7 . SING C3 H31A . . . . 17243 EGC 8 . SING C3 H32 . . . . 17243 EGC 9 . SING O4 C5 . . . . 17243 EGC 10 . SING C5 C6 . . . . 17243 EGC 11 . SING C5 H51 . . . . 17243 EGC 12 . SING C5 H52 . . . . 17243 EGC 13 . SING C6 O7 . . . . 17243 EGC 14 . SING C6 H61 . . . . 17243 EGC 15 . SING C6 H62 . . . . 17243 EGC 16 . SING O7 C8 . . . . 17243 EGC 17 . SING C8 C9 . . . . 17243 EGC 18 . SING C8 H81 . . . . 17243 EGC 19 . SING C8 H82 . . . . 17243 EGC 20 . SING C9 O10 . . . . 17243 EGC 21 . SING C9 H91 . . . . 17243 EGC 22 . SING C9 H92 . . . . 17243 EGC 23 . SING O10 C11 . . . . 17243 EGC 24 . SING C11 C12 . . . . 17243 EGC 25 . SING C11 H111 . . . . 17243 EGC 26 . SING C11 H112 . . . . 17243 EGC 27 . SING C12 O13 . . . . 17243 EGC 28 . SING C12 H121 . . . . 17243 EGC 29 . SING C12 H122 . . . . 17243 EGC 30 . SING C14 C15 . . . . 17243 EGC 31 . SING C14 O13 . . . . 17243 EGC 32 . SING C14 H141 . . . . 17243 EGC 33 . SING C14 H142 . . . . 17243 EGC 34 . SING C15 O16 . . . . 17243 EGC 35 . SING C15 H151 . . . . 17243 EGC 36 . SING C15 H152 . . . . 17243 EGC 37 . SING C17 C18 . . . . 17243 EGC 38 . SING C17 O16 . . . . 17243 EGC 39 . SING C17 H171 . . . . 17243 EGC 40 . SING C17 H172 . . . . 17243 EGC 41 . SING C18 O19 . . . . 17243 EGC 42 . SING C18 H181 . . . . 17243 EGC 43 . SING C18 H182 . . . . 17243 EGC 44 . SING C20 C21 . . . . 17243 EGC 45 . SING C20 O19 . . . . 17243 EGC 46 . SING C20 H201 . . . . 17243 EGC 47 . SING C20 H202 . . . . 17243 EGC 48 . SING C21 O22 . . . . 17243 EGC 49 . SING C21 H211 . . . . 17243 EGC 50 . SING C21 H212 . . . . 17243 EGC 51 . SING C23 C24 . . . . 17243 EGC 52 . SING C23 O22 . . . . 17243 EGC 53 . SING C23 H231 . . . . 17243 EGC 54 . SING C23 H232 . . . . 17243 EGC 55 . SING C24 O25 . . . . 17243 EGC 56 . SING C24 H241 . . . . 17243 EGC 57 . SING C24 H242 . . . . 17243 EGC 58 . SING C26 C27 . . . . 17243 EGC 59 . SING C26 O25 . . . . 17243 EGC 60 . SING C26 H261 . . . . 17243 EGC 61 . SING C26 H262 . . . . 17243 EGC 62 . SING C27 O28 . . . . 17243 EGC 63 . SING C27 H271 . . . . 17243 EGC 64 . SING C27 H272 . . . . 17243 EGC 65 . DOUB C29 C30 . . . . 17243 EGC 66 . SING C29 C34 . . . . 17243 EGC 67 . SING C29 O28 . . . . 17243 EGC 68 . SING C30 C31 . . . . 17243 EGC 69 . SING C30 H30 . . . . 17243 EGC 70 . DOUB C31 C32 . . . . 17243 EGC 71 . SING C31 H31 . . . . 17243 EGC 72 . SING C32 C33 . . . . 17243 EGC 73 . SING C32 C35 . . . . 17243 EGC 74 . DOUB C33 C34 . . . . 17243 EGC 75 . SING C33 H33 . . . . 17243 EGC 76 . SING C34 H34 . . . . 17243 EGC 77 . SING C35 C36 . . . . 17243 EGC 78 . SING C35 C37 . . . . 17243 EGC 79 . SING C35 C38 . . . . 17243 EGC 80 . SING C36 H361 . . . . 17243 EGC 81 . SING C36 H362 . . . . 17243 EGC 82 . SING C36 H363 . . . . 17243 EGC 83 . SING C37 H371 . . . . 17243 EGC 84 . SING C37 H372 . . . . 17243 EGC 85 . SING C37 H373 . . . . 17243 EGC 86 . SING C38 C39 . . . . 17243 EGC 87 . SING C38 H381 . . . . 17243 EGC 88 . SING C38 H382 . . . . 17243 EGC 89 . SING C39 C40 . . . . 17243 EGC 90 . SING C39 C41 . . . . 17243 EGC 91 . SING C39 C42 . . . . 17243 EGC 92 . SING C40 H401 . . . . 17243 EGC 93 . SING C40 H402 . . . . 17243 EGC 94 . SING C40 H403 . . . . 17243 EGC 95 . SING C41 H411 . . . . 17243 EGC 96 . SING C41 H412 . . . . 17243 EGC 97 . SING C41 H413 . . . . 17243 EGC 98 . SING C42 H421 . . . . 17243 EGC 99 . SING C42 H422 . . . . 17243 EGC 100 . SING C42 H423 . . . . 17243 EGC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17243 _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 cCTnC '[U-100% 13C; U-100% 15N]' . . 1 $cCTnC . . . 0.5 1.0 mM . . . . 17243 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17243 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17243 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 17243 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 0.1 pH 17243 1 pressure 1 . atm 17243 1 temperature 273 . K 17243 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17243 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17243 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17243 1 'structure solution' 17243 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 17243 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _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 17243 _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 17243 _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 Unity . 500 . . . 17243 1 2 spectrometer_2 Varian Unity . 600 . . . 17243 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 17243 _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 . . . . . . . . . . . . . . . . . . . . . 17243 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17243 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17243 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17243 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17243 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17243 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17243 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17243 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17243 1 10 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17243 1 11 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17243 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17243 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 17243 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17243 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17243 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17243 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 17243 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17243 1 2 '2D 1H-13C HSQC' . . . 17243 1 3 '2D DQF-COSY' . . . 17243 1 4 '3D CBCA(CO)NH' . . . 17243 1 5 '3D C(CO)NH' . . . 17243 1 6 '3D HNCACB' . . . 17243 1 7 '3D HCCH-TOCSY' . . . 17243 1 8 '3D H(CCO)NH' . . . 17243 1 9 '3D 1H-15N NOESY' . . . 17243 1 10 '3D HNHA' . . . 17243 1 11 '3D HNHB' . . . 17243 1 12 '3D 1H-13C NOESY' . . . 17243 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 2.063 0.02 . 1 . . . . 90 M HE1 . 17243 1 2 . 1 1 1 1 MET HE2 H 1 2.063 0.02 . 1 . . . . 90 M HE1 . 17243 1 3 . 1 1 1 1 MET HE3 H 1 2.063 0.02 . 1 . . . . 90 M HE1 . 17243 1 4 . 1 1 1 1 MET CE C 13 16.846 0.5 . 1 . . . . 90 M CE . 17243 1 5 . 1 1 2 2 GLY HA2 H 1 4.010 0.02 . 1 . . . . 91 G HA1 . 17243 1 6 . 1 1 2 2 GLY CA C 13 45.241 0.5 . 1 . . . . 91 G CA . 17243 1 7 . 1 1 3 3 LYS H H 1 8.296 0.02 . 1 . . . . 92 K HN . 17243 1 8 . 1 1 3 3 LYS HA H 1 4.482 0.02 . 1 . . . . 92 K HA . 17243 1 9 . 1 1 3 3 LYS HB2 H 1 1.778 0.02 . 2 . . . . 92 K HB1 . 17243 1 10 . 1 1 3 3 LYS HB3 H 1 1.796 0.02 . 2 . . . . 92 K HB2 . 17243 1 11 . 1 1 3 3 LYS HD2 H 1 1.529 0.02 . 2 . . . . 92 K HD1 . 17243 1 12 . 1 1 3 3 LYS HE2 H 1 2.958 0.02 . 2 . . . . 92 K HE1 . 17243 1 13 . 1 1 3 3 LYS HE3 H 1 2.951 0.02 . 2 . . . . 92 K HE2 . 17243 1 14 . 1 1 3 3 LYS HG2 H 1 1.594 0.02 . 2 . . . . 92 K HG1 . 17243 1 15 . 1 1 3 3 LYS HG3 H 1 1.606 0.02 . 2 . . . . 92 K HG2 . 17243 1 16 . 1 1 3 3 LYS CA C 13 55.841 0.5 . 1 . . . . 92 K CA . 17243 1 17 . 1 1 3 3 LYS CB C 13 34.170 0.5 . 1 . . . . 92 K CB . 17243 1 18 . 1 1 3 3 LYS CD C 13 29.208 0.5 . 1 . . . . 92 K CD . 17243 1 19 . 1 1 3 3 LYS CE C 13 42.221 0.5 . 1 . . . . 92 K CE . 17243 1 20 . 1 1 3 3 LYS CG C 13 25.340 0.5 . 1 . . . . 92 K CG . 17243 1 21 . 1 1 3 3 LYS N N 15 120.510 0.5 . 1 . . . . 92 K N . 17243 1 22 . 1 1 4 4 SER H H 1 8.681 0.02 . 1 . . . . 93 S HN . 17243 1 23 . 1 1 4 4 SER HA H 1 4.474 0.02 . 1 . . . . 93 S HA . 17243 1 24 . 1 1 4 4 SER HB2 H 1 4.080 0.02 . 2 . . . . 93 S HB1 . 17243 1 25 . 1 1 4 4 SER HB3 H 1 4.349 0.02 . 2 . . . . 93 S HB2 . 17243 1 26 . 1 1 4 4 SER CA C 13 57.797 0.5 . 1 . . . . 93 S CA . 17243 1 27 . 1 1 4 4 SER CB C 13 65.135 0.5 . 1 . . . . 93 S CB . 17243 1 28 . 1 1 4 4 SER N N 15 117.418 0.5 . 1 . . . . 93 S N . 17243 1 29 . 1 1 5 5 GLU H H 1 8.997 0.02 . 1 . . . . 94 E HN . 17243 1 30 . 1 1 5 5 GLU HA H 1 3.979 0.02 . 1 . . . . 94 E HA . 17243 1 31 . 1 1 5 5 GLU HB2 H 1 2.118 0.02 . 2 . . . . 94 E HB1 . 17243 1 32 . 1 1 5 5 GLU HB3 H 1 2.098 0.02 . 2 . . . . 94 E HB2 . 17243 1 33 . 1 1 5 5 GLU HG2 H 1 2.387 0.02 . 2 . . . . 94 E HG1 . 17243 1 34 . 1 1 5 5 GLU CA C 13 60.404 0.5 . 1 . . . . 94 E CA . 17243 1 35 . 1 1 5 5 GLU CB C 13 29.139 0.5 . 1 . . . . 94 E CB . 17243 1 36 . 1 1 5 5 GLU CG C 13 36.978 0.5 . 1 . . . . 94 E CG . 17243 1 37 . 1 1 5 5 GLU N N 15 121.988 0.5 . 1 . . . . 94 E N . 17243 1 38 . 1 1 6 6 GLU H H 1 8.692 0.02 . 1 . . . . 95 E HN . 17243 1 39 . 1 1 6 6 GLU HA H 1 4.084 0.02 . 1 . . . . 95 E HA . 17243 1 40 . 1 1 6 6 GLU HB2 H 1 2.041 0.02 . 2 . . . . 95 E HB1 . 17243 1 41 . 1 1 6 6 GLU HB3 H 1 2.049 0.02 . 2 . . . . 95 E HB2 . 17243 1 42 . 1 1 6 6 GLU HG2 H 1 2.354 0.02 . 2 . . . . 95 E HG1 . 17243 1 43 . 1 1 6 6 GLU HG3 H 1 2.340 0.02 . 2 . . . . 95 E HG2 . 17243 1 44 . 1 1 6 6 GLU CA C 13 60.035 0.5 . 1 . . . . 95 E CA . 17243 1 45 . 1 1 6 6 GLU CB C 13 29.255 0.5 . 1 . . . . 95 E CB . 17243 1 46 . 1 1 6 6 GLU CG C 13 36.696 0.5 . 1 . . . . 95 E CG . 17243 1 47 . 1 1 6 6 GLU N N 15 119.288 0.5 . 1 . . . . 95 E N . 17243 1 48 . 1 1 7 7 GLU H H 1 7.839 0.02 . 1 . . . . 96 E HN . 17243 1 49 . 1 1 7 7 GLU HA H 1 4.216 0.02 . 1 . . . . 96 E HA . 17243 1 50 . 1 1 7 7 GLU HB2 H 1 2.072 0.02 . 2 . . . . 96 E HB1 . 17243 1 51 . 1 1 7 7 GLU HB3 H 1 2.342 0.02 . 2 . . . . 96 E HB2 . 17243 1 52 . 1 1 7 7 GLU HG2 H 1 2.378 0.02 . 2 . . . . 96 E HG1 . 17243 1 53 . 1 1 7 7 GLU HG3 H 1 2.387 0.02 . 2 . . . . 96 E HG2 . 17243 1 54 . 1 1 7 7 GLU CA C 13 59.134 0.5 . 1 . . . . 96 E CA . 17243 1 55 . 1 1 7 7 GLU CB C 13 30.300 0.5 . 1 . . . . 96 E CB . 17243 1 56 . 1 1 7 7 GLU CG C 13 37.299 0.5 . 1 . . . . 96 E CG . 17243 1 57 . 1 1 7 7 GLU N N 15 119.824 0.5 . 1 . . . . 96 E N . 17243 1 58 . 1 1 8 8 LEU H H 1 8.488 0.02 . 1 . . . . 97 L HN . 17243 1 59 . 1 1 8 8 LEU HA H 1 4.327 0.02 . 1 . . . . 97 L HA . 17243 1 60 . 1 1 8 8 LEU HB2 H 1 1.493 0.02 . 2 . . . . 97 L HB1 . 17243 1 61 . 1 1 8 8 LEU HB3 H 1 2.136 0.02 . 2 . . . . 97 L HB2 . 17243 1 62 . 1 1 8 8 LEU HD11 H 1 0.781 0.02 . 2 . . . . 97 L HD11 . 17243 1 63 . 1 1 8 8 LEU HD12 H 1 0.781 0.02 . 2 . . . . 97 L HD11 . 17243 1 64 . 1 1 8 8 LEU HD13 H 1 0.781 0.02 . 2 . . . . 97 L HD11 . 17243 1 65 . 1 1 8 8 LEU HD21 H 1 0.775 0.02 . 2 . . . . 97 L HD21 . 17243 1 66 . 1 1 8 8 LEU HD22 H 1 0.775 0.02 . 2 . . . . 97 L HD21 . 17243 1 67 . 1 1 8 8 LEU HD23 H 1 0.775 0.02 . 2 . . . . 97 L HD21 . 17243 1 68 . 1 1 8 8 LEU HG H 1 1.814 0.02 . 1 . . . . 97 L HG . 17243 1 69 . 1 1 8 8 LEU CA C 13 58.269 0.5 . 1 . . . . 97 L CA . 17243 1 70 . 1 1 8 8 LEU CB C 13 41.922 0.5 . 1 . . . . 97 L CB . 17243 1 71 . 1 1 8 8 LEU CD1 C 13 23.800 0.5 . 2 . . . . 97 L CD1 . 17243 1 72 . 1 1 8 8 LEU CD2 C 13 26.351 0.5 . 2 . . . . 97 L CD2 . 17243 1 73 . 1 1 8 8 LEU CG C 13 26.653 0.5 . 1 . . . . 97 L CG . 17243 1 74 . 1 1 8 8 LEU N N 15 120.584 0.5 . 1 . . . . 97 L N . 17243 1 75 . 1 1 9 9 SER H H 1 8.721 0.02 . 1 . . . . 98 S HN . 17243 1 76 . 1 1 9 9 SER HA H 1 4.356 0.02 . 1 . . . . 98 S HA . 17243 1 77 . 1 1 9 9 SER HB2 H 1 4.127 0.02 . 2 . . . . 98 S HB1 . 17243 1 78 . 1 1 9 9 SER HB3 H 1 4.140 0.02 . 2 . . . . 98 S HB2 . 17243 1 79 . 1 1 9 9 SER CA C 13 62.039 0.5 . 1 . . . . 98 S CA . 17243 1 80 . 1 1 9 9 SER CB C 13 62.273 0.5 . 1 . . . . 98 S CB . 17243 1 81 . 1 1 9 9 SER N N 15 116.258 0.5 . 1 . . . . 98 S N . 17243 1 82 . 1 1 10 10 ASP H H 1 7.836 0.02 . 1 . . . . 99 D HN . 17243 1 83 . 1 1 10 10 ASP HA H 1 4.481 0.02 . 1 . . . . 99 D HA . 17243 1 84 . 1 1 10 10 ASP HB2 H 1 2.705 0.02 . 2 . . . . 99 D HB1 . 17243 1 85 . 1 1 10 10 ASP HB3 H 1 2.905 0.02 . 2 . . . . 99 D HB2 . 17243 1 86 . 1 1 10 10 ASP CA C 13 57.467 0.5 . 1 . . . . 99 D CA . 17243 1 87 . 1 1 10 10 ASP CB C 13 40.529 0.5 . 1 . . . . 99 D CB . 17243 1 88 . 1 1 10 10 ASP N N 15 121.440 0.5 . 1 . . . . 99 D N . 17243 1 89 . 1 1 11 11 LEU H H 1 8.105 0.02 . 1 . . . . 100 L HN . 17243 1 90 . 1 1 11 11 LEU HA H 1 4.207 0.02 . 1 . . . . 100 L HA . 17243 1 91 . 1 1 11 11 LEU HB2 H 1 2.124 0.02 . 2 . . . . 100 L HB1 . 17243 1 92 . 1 1 11 11 LEU HB3 H 1 2.052 0.02 . 2 . . . . 100 L HB2 . 17243 1 93 . 1 1 11 11 LEU HD11 H 1 1.064 0.02 . 2 . . . . 100 L HD11 . 17243 1 94 . 1 1 11 11 LEU HD12 H 1 1.064 0.02 . 2 . . . . 100 L HD11 . 17243 1 95 . 1 1 11 11 LEU HD13 H 1 1.064 0.02 . 2 . . . . 100 L HD11 . 17243 1 96 . 1 1 11 11 LEU HD21 H 1 1.070 0.02 . 2 . . . . 100 L HD21 . 17243 1 97 . 1 1 11 11 LEU HD22 H 1 1.070 0.02 . 2 . . . . 100 L HD21 . 17243 1 98 . 1 1 11 11 LEU HD23 H 1 1.070 0.02 . 2 . . . . 100 L HD21 . 17243 1 99 . 1 1 11 11 LEU HG H 1 2.004 0.02 . 1 . . . . 100 L HG . 17243 1 100 . 1 1 11 11 LEU CA C 13 58.134 0.5 . 1 . . . . 100 L CA . 17243 1 101 . 1 1 11 11 LEU CB C 13 42.729 0.5 . 1 . . . . 100 L CB . 17243 1 102 . 1 1 11 11 LEU CD1 C 13 24.951 0.5 . 2 . . . . 100 L CD1 . 17243 1 103 . 1 1 11 11 LEU CD2 C 13 25.164 0.5 . 2 . . . . 100 L CD2 . 17243 1 104 . 1 1 11 11 LEU CG C 13 27.278 0.5 . 1 . . . . 100 L CG . 17243 1 105 . 1 1 11 11 LEU N N 15 121.880 0.5 . 1 . . . . 100 L N . 17243 1 106 . 1 1 12 12 PHE H H 1 8.494 0.02 . 1 . . . . 101 F HN . 17243 1 107 . 1 1 12 12 PHE HA H 1 3.289 0.02 . 1 . . . . 101 F HA . 17243 1 108 . 1 1 12 12 PHE HB2 H 1 2.778 0.02 . 2 . . . . 101 F HB1 . 17243 1 109 . 1 1 12 12 PHE HB3 H 1 3.148 0.02 . 2 . . . . 101 F HB2 . 17243 1 110 . 1 1 12 12 PHE HD1 H 1 6.392 0.02 . 3 . . . . 101 F HD1 . 17243 1 111 . 1 1 12 12 PHE HE1 H 1 6.944 0.02 . 3 . . . . 101 F HE1 . 17243 1 112 . 1 1 12 12 PHE HZ H 1 7.104 0.02 . 1 . . . . 101 F HZ . 17243 1 113 . 1 1 12 12 PHE CA C 13 62.250 0.5 . 1 . . . . 101 F CA . 17243 1 114 . 1 1 12 12 PHE CB C 13 39.223 0.5 . 1 . . . . 101 F CB . 17243 1 115 . 1 1 12 12 PHE N N 15 119.566 0.5 . 1 . . . . 101 F N . 17243 1 116 . 1 1 13 13 ARG H H 1 7.867 0.02 . 1 . . . . 102 R HN . 17243 1 117 . 1 1 13 13 ARG HA H 1 3.940 0.02 . 1 . . . . 102 R HA . 17243 1 118 . 1 1 13 13 ARG HB2 H 1 1.939 0.02 . 2 . . . . 102 R HB1 . 17243 1 119 . 1 1 13 13 ARG HD2 H 1 3.236 0.02 . 2 . . . . 102 R HD1 . 17243 1 120 . 1 1 13 13 ARG HG2 H 1 1.727 0.02 . 2 . . . . 102 R HG1 . 17243 1 121 . 1 1 13 13 ARG HG3 H 1 1.946 0.02 . 2 . . . . 102 R HG2 . 17243 1 122 . 1 1 13 13 ARG CA C 13 58.972 0.5 . 1 . . . . 102 R CA . 17243 1 123 . 1 1 13 13 ARG CB C 13 30.330 0.5 . 1 . . . . 102 R CB . 17243 1 124 . 1 1 13 13 ARG CD C 13 43.390 0.5 . 1 . . . . 102 R CD . 17243 1 125 . 1 1 13 13 ARG CG C 13 28.251 0.5 . 1 . . . . 102 R CG . 17243 1 126 . 1 1 13 13 ARG N N 15 114.543 0.5 . 1 . . . . 102 R N . 17243 1 127 . 1 1 14 14 MET H H 1 7.826 0.02 . 1 . . . . 103 M HN . 17243 1 128 . 1 1 14 14 MET HA H 1 3.915 0.02 . 1 . . . . 103 M HA . 17243 1 129 . 1 1 14 14 MET HB2 H 1 1.940 0.02 . 2 . . . . 103 M HB1 . 17243 1 130 . 1 1 14 14 MET HB3 H 1 2.016 0.02 . 2 . . . . 103 M HB2 . 17243 1 131 . 1 1 14 14 MET HE1 H 1 1.868 0.02 . 1 . . . . 103 M HE1 . 17243 1 132 . 1 1 14 14 MET HE2 H 1 1.868 0.02 . 1 . . . . 103 M HE1 . 17243 1 133 . 1 1 14 14 MET HE3 H 1 1.868 0.02 . 1 . . . . 103 M HE1 . 17243 1 134 . 1 1 14 14 MET HG2 H 1 2.186 0.02 . 2 . . . . 103 M HG1 . 17243 1 135 . 1 1 14 14 MET HG3 H 1 2.612 0.02 . 2 . . . . 103 M HG2 . 17243 1 136 . 1 1 14 14 MET CA C 13 58.154 0.5 . 1 . . . . 103 M CA . 17243 1 137 . 1 1 14 14 MET CB C 13 32.631 0.5 . 1 . . . . 103 M CB . 17243 1 138 . 1 1 14 14 MET CE C 13 16.847 0.5 . 1 . . . . 103 M CE . 17243 1 139 . 1 1 14 14 MET CG C 13 31.592 0.5 . 1 . . . . 103 M CG . 17243 1 140 . 1 1 14 14 MET N N 15 117.341 0.5 . 1 . . . . 103 M N . 17243 1 141 . 1 1 15 15 PHE H H 1 7.455 0.02 . 1 . . . . 104 F HN . 17243 1 142 . 1 1 15 15 PHE HA H 1 4.491 0.02 . 1 . . . . 104 F HA . 17243 1 143 . 1 1 15 15 PHE HB2 H 1 2.546 0.02 . 2 . . . . 104 F HB1 . 17243 1 144 . 1 1 15 15 PHE HB3 H 1 3.097 0.02 . 2 . . . . 104 F HB2 . 17243 1 145 . 1 1 15 15 PHE HD1 H 1 7.492 0.02 . 3 . . . . 104 F HD1 . 17243 1 146 . 1 1 15 15 PHE HE1 H 1 7.328 0.02 . 3 . . . . 104 F HE1 . 17243 1 147 . 1 1 15 15 PHE HZ H 1 7.283 0.02 . 1 . . . . 104 F HZ . 17243 1 148 . 1 1 15 15 PHE CA C 13 59.565 0.5 . 1 . . . . 104 F CA . 17243 1 149 . 1 1 15 15 PHE CB C 13 39.480 0.5 . 1 . . . . 104 F CB . 17243 1 150 . 1 1 15 15 PHE N N 15 114.557 0.5 . 1 . . . . 104 F N . 17243 1 151 . 1 1 16 16 ASP H H 1 7.693 0.02 . 1 . . . . 105 D HN . 17243 1 152 . 1 1 16 16 ASP HA H 1 4.545 0.02 . 1 . . . . 105 D HA . 17243 1 153 . 1 1 16 16 ASP HB3 H 1 2.524 0.02 . 2 . . . . 105 D HB2 . 17243 1 154 . 1 1 16 16 ASP CA C 13 52.467 0.5 . 1 . . . . 105 D CA . 17243 1 155 . 1 1 16 16 ASP CB C 13 37.897 0.5 . 1 . . . . 105 D CB . 17243 1 156 . 1 1 16 16 ASP N N 15 120.547 0.5 . 1 . . . . 105 D N . 17243 1 157 . 1 1 17 17 LYS H H 1 7.558 0.02 . 1 . . . . 106 K HN . 17243 1 158 . 1 1 17 17 LYS HA H 1 3.948 0.02 . 1 . . . . 106 K HA . 17243 1 159 . 1 1 17 17 LYS HB2 H 1 1.921 0.02 . 2 . . . . 106 K HB1 . 17243 1 160 . 1 1 17 17 LYS HB3 H 1 1.927 0.02 . 2 . . . . 106 K HB2 . 17243 1 161 . 1 1 17 17 LYS HD2 H 1 1.825 0.02 . 2 . . . . 106 K HD1 . 17243 1 162 . 1 1 17 17 LYS HE2 H 1 3.083 0.02 . 2 . . . . 106 K HE1 . 17243 1 163 . 1 1 17 17 LYS HG2 H 1 1.584 0.02 . 2 . . . . 106 K HG1 . 17243 1 164 . 1 1 17 17 LYS HG3 H 1 1.641 0.02 . 2 . . . . 106 K HG2 . 17243 1 165 . 1 1 17 17 LYS HZ1 H 1 7.439 0.02 . 1 . . . . 106 K HZ1 . 17243 1 166 . 1 1 17 17 LYS HZ2 H 1 7.439 0.02 . 1 . . . . 106 K HZ1 . 17243 1 167 . 1 1 17 17 LYS HZ3 H 1 7.439 0.02 . 1 . . . . 106 K HZ1 . 17243 1 168 . 1 1 17 17 LYS CA C 13 58.555 0.5 . 1 . . . . 106 K CA . 17243 1 169 . 1 1 17 17 LYS CB C 13 32.766 0.5 . 1 . . . . 106 K CB . 17243 1 170 . 1 1 17 17 LYS CD C 13 28.558 0.5 . 1 . . . . 106 K CD . 17243 1 171 . 1 1 17 17 LYS CE C 13 42.243 0.5 . 1 . . . . 106 K CE . 17243 1 172 . 1 1 17 17 LYS CG C 13 24.703 0.5 . 1 . . . . 106 K CG . 17243 1 173 . 1 1 17 17 LYS N N 15 125.285 0.5 . 1 . . . . 106 K N . 17243 1 174 . 1 1 18 18 ASN H H 1 7.946 0.02 . 1 . . . . 107 N HN . 17243 1 175 . 1 1 18 18 ASN HA H 1 4.720 0.02 . 1 . . . . 107 N HA . 17243 1 176 . 1 1 18 18 ASN HB2 H 1 2.818 0.02 . 2 . . . . 107 N HB1 . 17243 1 177 . 1 1 18 18 ASN HB3 H 1 3.283 0.02 . 2 . . . . 107 N HB2 . 17243 1 178 . 1 1 18 18 ASN HD21 H 1 7.934 0.02 . 2 . . . . 107 N HD21 . 17243 1 179 . 1 1 18 18 ASN CA C 13 51.653 0.5 . 1 . . . . 107 N CA . 17243 1 180 . 1 1 18 18 ASN CB C 13 36.753 0.5 . 1 . . . . 107 N CB . 17243 1 181 . 1 1 18 18 ASN N N 15 113.350 0.5 . 1 . . . . 107 N N . 17243 1 182 . 1 1 19 19 ALA H H 1 7.844 0.02 . 1 . . . . 108 A HN . 17243 1 183 . 1 1 19 19 ALA HA H 1 4.017 0.02 . 1 . . . . 108 A HA . 17243 1 184 . 1 1 19 19 ALA HB1 H 1 1.344 0.02 . 1 . . . . 108 A HB1 . 17243 1 185 . 1 1 19 19 ALA HB2 H 1 1.344 0.02 . 1 . . . . 108 A HB1 . 17243 1 186 . 1 1 19 19 ALA HB3 H 1 1.344 0.02 . 1 . . . . 108 A HB1 . 17243 1 187 . 1 1 19 19 ALA CA C 13 53.056 0.5 . 1 . . . . 108 A CA . 17243 1 188 . 1 1 19 19 ALA CB C 13 17.015 0.5 . 1 . . . . 108 A CB . 17243 1 189 . 1 1 19 19 ALA N N 15 121.734 0.5 . 1 . . . . 108 A N . 17243 1 190 . 1 1 20 20 ASP H H 1 8.459 0.02 . 1 . . . . 109 D HN . 17243 1 191 . 1 1 20 20 ASP HA H 1 4.691 0.02 . 1 . . . . 109 D HA . 17243 1 192 . 1 1 20 20 ASP HB2 H 1 2.450 0.02 . 2 . . . . 109 D HB1 . 17243 1 193 . 1 1 20 20 ASP HB3 H 1 3.210 0.02 . 2 . . . . 109 D HB2 . 17243 1 194 . 1 1 20 20 ASP CA C 13 53.130 0.5 . 1 . . . . 109 D CA . 17243 1 195 . 1 1 20 20 ASP CB C 13 40.935 0.5 . 1 . . . . 109 D CB . 17243 1 196 . 1 1 20 20 ASP N N 15 117.707 0.5 . 1 . . . . 109 D N . 17243 1 197 . 1 1 21 21 GLY H H 1 10.360 0.02 . 1 . . . . 110 G HN . 17243 1 198 . 1 1 21 21 GLY HA2 H 1 3.447 0.02 . 2 . . . . 110 G HA1 . 17243 1 199 . 1 1 21 21 GLY HA3 H 1 4.024 0.02 . 2 . . . . 110 G HA2 . 17243 1 200 . 1 1 21 21 GLY CA C 13 45.199 0.5 . 1 . . . . 110 G CA . 17243 1 201 . 1 1 21 21 GLY N N 15 112.172 0.5 . 1 . . . . 110 G N . 17243 1 202 . 1 1 22 22 TYR H H 1 8.012 0.02 . 1 . . . . 111 Y HN . 17243 1 203 . 1 1 22 22 TYR HA H 1 5.270 0.02 . 1 . . . . 111 Y HA . 17243 1 204 . 1 1 22 22 TYR HB2 H 1 2.555 0.02 . 2 . . . . 111 Y HB1 . 17243 1 205 . 1 1 22 22 TYR HB3 H 1 2.721 0.02 . 2 . . . . 111 Y HB2 . 17243 1 206 . 1 1 22 22 TYR HD1 H 1 6.738 0.02 . 3 . . . . 111 Y HD1 . 17243 1 207 . 1 1 22 22 TYR HD2 H 1 6.730 0.02 . 3 . . . . 111 Y HD2 . 17243 1 208 . 1 1 22 22 TYR HE1 H 1 6.844 0.02 . 3 . . . . 111 Y HE1 . 17243 1 209 . 1 1 22 22 TYR CA C 13 55.989 0.5 . 1 . . . . 111 Y CA . 17243 1 210 . 1 1 22 22 TYR CB C 13 43.053 0.5 . 1 . . . . 111 Y CB . 17243 1 211 . 1 1 22 22 TYR N N 15 115.863 0.5 . 1 . . . . 111 Y N . 17243 1 212 . 1 1 23 23 ILE H H 1 9.955 0.02 . 1 . . . . 112 I HN . 17243 1 213 . 1 1 23 23 ILE HA H 1 4.901 0.02 . 1 . . . . 112 I HA . 17243 1 214 . 1 1 23 23 ILE HB H 1 1.832 0.02 . 1 . . . . 112 I HB . 17243 1 215 . 1 1 23 23 ILE HD11 H 1 0.277 0.02 . 1 . . . . 112 I HD11 . 17243 1 216 . 1 1 23 23 ILE HD12 H 1 0.277 0.02 . 1 . . . . 112 I HD11 . 17243 1 217 . 1 1 23 23 ILE HD13 H 1 0.277 0.02 . 1 . . . . 112 I HD11 . 17243 1 218 . 1 1 23 23 ILE HG12 H 1 0.552 0.02 . 2 . . . . 112 I HG11 . 17243 1 219 . 1 1 23 23 ILE HG13 H 1 0.885 0.02 . 2 . . . . 112 I HG12 . 17243 1 220 . 1 1 23 23 ILE HG21 H 1 0.867 0.02 . 1 . . . . 112 I HG21 . 17243 1 221 . 1 1 23 23 ILE HG22 H 1 0.867 0.02 . 1 . . . . 112 I HG21 . 17243 1 222 . 1 1 23 23 ILE HG23 H 1 0.867 0.02 . 1 . . . . 112 I HG21 . 17243 1 223 . 1 1 23 23 ILE CA C 13 59.611 0.5 . 1 . . . . 112 I CA . 17243 1 224 . 1 1 23 23 ILE CB C 13 38.243 0.5 . 1 . . . . 112 I CB . 17243 1 225 . 1 1 23 23 ILE CD1 C 13 12.340 0.5 . 1 . . . . 112 I CD1 . 17243 1 226 . 1 1 23 23 ILE CG1 C 13 27.369 0.5 . 1 . . . . 112 I CG1 . 17243 1 227 . 1 1 23 23 ILE CG2 C 13 17.472 0.5 . 1 . . . . 112 I CG2 . 17243 1 228 . 1 1 23 23 ILE N N 15 126.162 0.5 . 1 . . . . 112 I N . 17243 1 229 . 1 1 24 24 ASP H H 1 8.914 0.02 . 1 . . . . 113 D HN . 17243 1 230 . 1 1 24 24 ASP HA H 1 4.865 0.02 . 1 . . . . 113 D HA . 17243 1 231 . 1 1 24 24 ASP HB2 H 1 2.513 0.02 . 2 . . . . 113 D HB1 . 17243 1 232 . 1 1 24 24 ASP HB3 H 1 3.343 0.02 . 2 . . . . 113 D HB2 . 17243 1 233 . 1 1 24 24 ASP CA C 13 52.114 0.5 . 1 . . . . 113 D CA . 17243 1 234 . 1 1 24 24 ASP CB C 13 41.919 0.5 . 1 . . . . 113 D CB . 17243 1 235 . 1 1 24 24 ASP N N 15 128.658 0.5 . 1 . . . . 113 D N . 17243 1 236 . 1 1 25 25 LEU H H 1 8.502 0.02 . 1 . . . . 114 L HN . 17243 1 237 . 1 1 25 25 LEU HA H 1 3.975 0.02 . 1 . . . . 114 L HA . 17243 1 238 . 1 1 25 25 LEU HB2 H 1 1.715 0.02 . 2 . . . . 114 L HB2 . 17243 1 239 . 1 1 25 25 LEU HD11 H 1 0.928 0.02 . 2 . . . . 114 L HD11 . 17243 1 240 . 1 1 25 25 LEU HD12 H 1 0.928 0.02 . 2 . . . . 114 L HD11 . 17243 1 241 . 1 1 25 25 LEU HD13 H 1 0.928 0.02 . 2 . . . . 114 L HD11 . 17243 1 242 . 1 1 25 25 LEU HD21 H 1 0.925 0.02 . 2 . . . . 114 L HD21 . 17243 1 243 . 1 1 25 25 LEU HD22 H 1 0.925 0.02 . 2 . . . . 114 L HD21 . 17243 1 244 . 1 1 25 25 LEU HD23 H 1 0.925 0.02 . 2 . . . . 114 L HD21 . 17243 1 245 . 1 1 25 25 LEU HG H 1 1.648 0.02 . 1 . . . . 114 L HG . 17243 1 246 . 1 1 25 25 LEU CA C 13 59.073 0.5 . 1 . . . . 114 L CA . 17243 1 247 . 1 1 25 25 LEU CB C 13 42.147 0.5 . 1 . . . . 114 L CB . 17243 1 248 . 1 1 25 25 LEU CD1 C 13 25.464 0.5 . 2 . . . . 114 L CD1 . 17243 1 249 . 1 1 25 25 LEU CD2 C 13 24.471 0.5 . 2 . . . . 114 L CD2 . 17243 1 250 . 1 1 25 25 LEU CG C 13 27.278 0.5 . 1 . . . . 114 L CG . 17243 1 251 . 1 1 25 25 LEU N N 15 118.230 0.5 . 1 . . . . 114 L N . 17243 1 252 . 1 1 26 26 ASP H H 1 7.887 0.02 . 1 . . . . 115 D HN . 17243 1 253 . 1 1 26 26 ASP HA H 1 4.374 0.02 . 1 . . . . 115 D HA . 17243 1 254 . 1 1 26 26 ASP HB2 H 1 2.660 0.02 . 2 . . . . 115 D HB1 . 17243 1 255 . 1 1 26 26 ASP HB3 H 1 2.815 0.02 . 2 . . . . 115 D HB2 . 17243 1 256 . 1 1 26 26 ASP CA C 13 57.739 0.5 . 1 . . . . 115 D CA . 17243 1 257 . 1 1 26 26 ASP CB C 13 40.734 0.5 . 1 . . . . 115 D CB . 17243 1 258 . 1 1 26 26 ASP N N 15 118.068 0.5 . 1 . . . . 115 D N . 17243 1 259 . 1 1 27 27 GLU H H 1 8.533 0.02 . 1 . . . . 116 E HN . 17243 1 260 . 1 1 27 27 GLU HA H 1 4.093 0.02 . 1 . . . . 116 E HA . 17243 1 261 . 1 1 27 27 GLU HB2 H 1 2.325 0.02 . 2 . . . . 116 E HB1 . 17243 1 262 . 1 1 27 27 GLU HB3 H 1 2.426 0.02 . 2 . . . . 116 E HB2 . 17243 1 263 . 1 1 27 27 GLU HG2 H 1 2.276 0.02 . 2 . . . . 116 E HG1 . 17243 1 264 . 1 1 27 27 GLU HG3 H 1 2.139 0.02 . 2 . . . . 116 E HG2 . 17243 1 265 . 1 1 27 27 GLU CA C 13 58.539 0.5 . 1 . . . . 116 E CA . 17243 1 266 . 1 1 27 27 GLU CB C 13 29.977 0.5 . 1 . . . . 116 E CB . 17243 1 267 . 1 1 27 27 GLU CG C 13 37.294 0.5 . 1 . . . . 116 E CG . 17243 1 268 . 1 1 27 27 GLU N N 15 121.085 0.5 . 1 . . . . 116 E N . 17243 1 269 . 1 1 28 28 LEU H H 1 8.980 0.02 . 1 . . . . 117 L HN . 17243 1 270 . 1 1 28 28 LEU HA H 1 3.974 0.02 . 1 . . . . 117 L HA . 17243 1 271 . 1 1 28 28 LEU HB2 H 1 1.524 0.02 . 2 . . . . 117 L HB1 . 17243 1 272 . 1 1 28 28 LEU HB3 H 1 1.949 0.02 . 2 . . . . 117 L HB2 . 17243 1 273 . 1 1 28 28 LEU HD11 H 1 0.832 0.02 . 2 . . . . 117 L HD11 . 17243 1 274 . 1 1 28 28 LEU HD12 H 1 0.832 0.02 . 2 . . . . 117 L HD11 . 17243 1 275 . 1 1 28 28 LEU HD13 H 1 0.832 0.02 . 2 . . . . 117 L HD11 . 17243 1 276 . 1 1 28 28 LEU HD21 H 1 0.868 0.02 . 2 . . . . 117 L HD21 . 17243 1 277 . 1 1 28 28 LEU HD22 H 1 0.868 0.02 . 2 . . . . 117 L HD21 . 17243 1 278 . 1 1 28 28 LEU HD23 H 1 0.868 0.02 . 2 . . . . 117 L HD21 . 17243 1 279 . 1 1 28 28 LEU HG H 1 1.524 0.02 . 1 . . . . 117 L HG . 17243 1 280 . 1 1 28 28 LEU CA C 13 57.677 0.5 . 1 . . . . 117 L CA . 17243 1 281 . 1 1 28 28 LEU CB C 13 41.985 0.5 . 1 . . . . 117 L CB . 17243 1 282 . 1 1 28 28 LEU CD1 C 13 26.195 0.5 . 2 . . . . 117 L CD1 . 17243 1 283 . 1 1 28 28 LEU CD2 C 13 23.735 0.5 . 2 . . . . 117 L CD2 . 17243 1 284 . 1 1 28 28 LEU CG C 13 26.609 0.5 . 1 . . . . 117 L CG . 17243 1 285 . 1 1 28 28 LEU N N 15 122.628 0.5 . 1 . . . . 117 L N . 17243 1 286 . 1 1 29 29 LYS H H 1 8.070 0.02 . 1 . . . . 118 K HN . 17243 1 287 . 1 1 29 29 LYS HA H 1 3.814 0.02 . 1 . . . . 118 K HA . 17243 1 288 . 1 1 29 29 LYS HB2 H 1 2.021 0.02 . 2 . . . . 118 K HB1 . 17243 1 289 . 1 1 29 29 LYS HB3 H 1 1.995 0.02 . 2 . . . . 118 K HB2 . 17243 1 290 . 1 1 29 29 LYS HD2 H 1 1.742 0.02 . 2 . . . . 118 K HD1 . 17243 1 291 . 1 1 29 29 LYS HE2 H 1 2.909 0.02 . 2 . . . . 118 K HE1 . 17243 1 292 . 1 1 29 29 LYS HG2 H 1 1.329 0.02 . 2 . . . . 118 K HG1 . 17243 1 293 . 1 1 29 29 LYS HG3 H 1 1.615 0.02 . 2 . . . . 118 K HG2 . 17243 1 294 . 1 1 29 29 LYS CA C 13 60.691 0.5 . 1 . . . . 118 K CA . 17243 1 295 . 1 1 29 29 LYS CB C 13 32.466 0.5 . 1 . . . . 118 K CB . 17243 1 296 . 1 1 29 29 LYS CD C 13 29.856 0.5 . 1 . . . . 118 K CD . 17243 1 297 . 1 1 29 29 LYS CE C 13 41.992 0.5 . 1 . . . . 118 K CE . 17243 1 298 . 1 1 29 29 LYS CG C 13 26.052 0.5 . 1 . . . . 118 K CG . 17243 1 299 . 1 1 29 29 LYS N N 15 118.077 0.5 . 1 . . . . 118 K N . 17243 1 300 . 1 1 30 30 ILE H H 1 7.495 0.02 . 1 . . . . 119 I HN . 17243 1 301 . 1 1 30 30 ILE HA H 1 3.785 0.02 . 1 . . . . 119 I HA . 17243 1 302 . 1 1 30 30 ILE HB H 1 2.053 0.02 . 1 . . . . 119 I HB . 17243 1 303 . 1 1 30 30 ILE HD11 H 1 0.880 0.02 . 1 . . . . 119 I HD11 . 17243 1 304 . 1 1 30 30 ILE HD12 H 1 0.880 0.02 . 1 . . . . 119 I HD11 . 17243 1 305 . 1 1 30 30 ILE HD13 H 1 0.880 0.02 . 1 . . . . 119 I HD11 . 17243 1 306 . 1 1 30 30 ILE HG12 H 1 1.294 0.02 . 2 . . . . 119 I HG11 . 17243 1 307 . 1 1 30 30 ILE HG13 H 1 1.779 0.02 . 2 . . . . 119 I HG12 . 17243 1 308 . 1 1 30 30 ILE HG21 H 1 1.079 0.02 . 1 . . . . 119 I HG21 . 17243 1 309 . 1 1 30 30 ILE HG22 H 1 1.079 0.02 . 1 . . . . 119 I HG21 . 17243 1 310 . 1 1 30 30 ILE HG23 H 1 1.079 0.02 . 1 . . . . 119 I HG21 . 17243 1 311 . 1 1 30 30 ILE CA C 13 64.445 0.5 . 1 . . . . 119 I CA . 17243 1 312 . 1 1 30 30 ILE CB C 13 37.913 0.5 . 1 . . . . 119 I CB . 17243 1 313 . 1 1 30 30 ILE CD1 C 13 12.740 0.5 . 1 . . . . 119 I CD1 . 17243 1 314 . 1 1 30 30 ILE CG1 C 13 28.911 0.5 . 1 . . . . 119 I CG1 . 17243 1 315 . 1 1 30 30 ILE CG2 C 13 17.754 0.5 . 1 . . . . 119 I CG2 . 17243 1 316 . 1 1 30 30 ILE N N 15 118.255 0.5 . 1 . . . . 119 I N . 17243 1 317 . 1 1 31 31 MET H H 1 7.894 0.02 . 1 . . . . 120 M HN . 17243 1 318 . 1 1 31 31 MET HA H 1 3.231 0.02 . 1 . . . . 120 M HA . 17243 1 319 . 1 1 31 31 MET HB2 H 1 1.514 0.02 . 2 . . . . 120 M HB1 . 17243 1 320 . 1 1 31 31 MET HB3 H 1 1.978 0.02 . 2 . . . . 120 M HB2 . 17243 1 321 . 1 1 31 31 MET HE1 H 1 1.908 0.02 . 1 . . . . 120 M HE1 . 17243 1 322 . 1 1 31 31 MET HE2 H 1 1.908 0.02 . 1 . . . . 120 M HE1 . 17243 1 323 . 1 1 31 31 MET HE3 H 1 1.908 0.02 . 1 . . . . 120 M HE1 . 17243 1 324 . 1 1 31 31 MET HG2 H 1 1.798 0.02 . 2 . . . . 120 M HG2 . 17243 1 325 . 1 1 31 31 MET CA C 13 58.626 0.5 . 1 . . . . 120 M CA . 17243 1 326 . 1 1 31 31 MET CB C 13 33.161 0.5 . 1 . . . . 120 M CB . 17243 1 327 . 1 1 31 31 MET CE C 13 17.643 0.5 . 1 . . . . 120 M CE . 17243 1 328 . 1 1 31 31 MET CG C 13 31.528 0.5 . 1 . . . . 120 M CG . 17243 1 329 . 1 1 31 31 MET N N 15 120.557 0.5 . 1 . . . . 120 M N . 17243 1 330 . 1 1 32 32 LEU H H 1 8.356 0.02 . 1 . . . . 121 L HN . 17243 1 331 . 1 1 32 32 LEU HA H 1 4.068 0.02 . 1 . . . . 121 L HA . 17243 1 332 . 1 1 32 32 LEU HB2 H 1 1.465 0.02 . 2 . . . . 121 L HB1 . 17243 1 333 . 1 1 32 32 LEU HB3 H 1 1.793 0.02 . 2 . . . . 121 L HB2 . 17243 1 334 . 1 1 32 32 LEU HD11 H 1 0.816 0.02 . 2 . . . . 121 L HD11 . 17243 1 335 . 1 1 32 32 LEU HD12 H 1 0.816 0.02 . 2 . . . . 121 L HD11 . 17243 1 336 . 1 1 32 32 LEU HD13 H 1 0.816 0.02 . 2 . . . . 121 L HD11 . 17243 1 337 . 1 1 32 32 LEU HD21 H 1 0.828 0.02 . 2 . . . . 121 L HD21 . 17243 1 338 . 1 1 32 32 LEU HD22 H 1 0.828 0.02 . 2 . . . . 121 L HD21 . 17243 1 339 . 1 1 32 32 LEU HD23 H 1 0.828 0.02 . 2 . . . . 121 L HD21 . 17243 1 340 . 1 1 32 32 LEU HG H 1 1.813 0.02 . 1 . . . . 121 L HG . 17243 1 341 . 1 1 32 32 LEU CA C 13 57.124 0.5 . 1 . . . . 121 L CA . 17243 1 342 . 1 1 32 32 LEU CB C 13 41.096 0.5 . 1 . . . . 121 L CB . 17243 1 343 . 1 1 32 32 LEU CD1 C 13 26.297 0.5 . 2 . . . . 121 L CD1 . 17243 1 344 . 1 1 32 32 LEU CD2 C 13 22.486 0.5 . 2 . . . . 121 L CD2 . 17243 1 345 . 1 1 32 32 LEU CG C 13 27.632 0.5 . 1 . . . . 121 L CG . 17243 1 346 . 1 1 32 32 LEU N N 15 118.532 0.5 . 1 . . . . 121 L N . 17243 1 347 . 1 1 33 33 GLN H H 1 8.074 0.02 . 1 . . . . 122 Q HN . 17243 1 348 . 1 1 33 33 GLN HA H 1 4.252 0.02 . 1 . . . . 122 Q HA . 17243 1 349 . 1 1 33 33 GLN HB2 H 1 2.116 0.02 . 2 . . . . 122 Q HB1 . 17243 1 350 . 1 1 33 33 GLN HB3 H 1 2.119 0.02 . 2 . . . . 122 Q HB2 . 17243 1 351 . 1 1 33 33 GLN HG2 H 1 2.420 0.02 . 2 . . . . 122 Q HG1 . 17243 1 352 . 1 1 33 33 GLN HG3 H 1 2.628 0.02 . 2 . . . . 122 Q HG2 . 17243 1 353 . 1 1 33 33 GLN CA C 13 58.184 0.5 . 1 . . . . 122 Q CA . 17243 1 354 . 1 1 33 33 GLN CB C 13 28.861 0.5 . 1 . . . . 122 Q CB . 17243 1 355 . 1 1 33 33 GLN CG C 13 34.676 0.5 . 1 . . . . 122 Q CG . 17243 1 356 . 1 1 33 33 GLN N N 15 118.615 0.5 . 1 . . . . 122 Q N . 17243 1 357 . 1 1 34 34 ALA H H 1 7.886 0.02 . 1 . . . . 123 A HN . 17243 1 358 . 1 1 34 34 ALA HA H 1 4.341 0.02 . 1 . . . . 123 A HA . 17243 1 359 . 1 1 34 34 ALA HB1 H 1 1.658 0.02 . 1 . . . . 123 A HB1 . 17243 1 360 . 1 1 34 34 ALA HB2 H 1 1.658 0.02 . 1 . . . . 123 A HB1 . 17243 1 361 . 1 1 34 34 ALA HB3 H 1 1.658 0.02 . 1 . . . . 123 A HB1 . 17243 1 362 . 1 1 34 34 ALA CA C 13 54.135 0.5 . 1 . . . . 123 A CA . 17243 1 363 . 1 1 34 34 ALA CB C 13 19.035 0.5 . 1 . . . . 123 A CB . 17243 1 364 . 1 1 34 34 ALA N N 15 121.900 0.5 . 1 . . . . 123 A N . 17243 1 365 . 1 1 35 35 THR H H 1 7.667 0.02 . 1 . . . . 124 T HN . 17243 1 366 . 1 1 35 35 THR HA H 1 4.359 0.02 . 1 . . . . 124 T HA . 17243 1 367 . 1 1 35 35 THR HB H 1 4.369 0.02 . 1 . . . . 124 T HB . 17243 1 368 . 1 1 35 35 THR HG21 H 1 1.221 0.02 . 1 . . . . 124 T HG21 . 17243 1 369 . 1 1 35 35 THR HG22 H 1 1.221 0.02 . 1 . . . . 124 T HG21 . 17243 1 370 . 1 1 35 35 THR HG23 H 1 1.221 0.02 . 1 . . . . 124 T HG21 . 17243 1 371 . 1 1 35 35 THR CA C 13 62.452 0.5 . 1 . . . . 124 T CA . 17243 1 372 . 1 1 35 35 THR CB C 13 70.268 0.5 . 1 . . . . 124 T CB . 17243 1 373 . 1 1 35 35 THR CG2 C 13 21.677 0.5 . 1 . . . . 124 T CG2 . 17243 1 374 . 1 1 35 35 THR N N 15 107.556 0.5 . 1 . . . . 124 T N . 17243 1 375 . 1 1 36 36 GLY H H 1 7.874 0.02 . 1 . . . . 125 G HN . 17243 1 376 . 1 1 36 36 GLY HA2 H 1 3.881 0.02 . 2 . . . . 125 G HA1 . 17243 1 377 . 1 1 36 36 GLY HA3 H 1 4.164 0.02 . 2 . . . . 125 G HA2 . 17243 1 378 . 1 1 36 36 GLY CA C 13 45.749 0.5 . 1 . . . . 125 G CA . 17243 1 379 . 1 1 36 36 GLY N N 15 109.295 0.5 . 1 . . . . 125 G N . 17243 1 380 . 1 1 37 37 GLU H H 1 7.988 0.02 . 1 . . . . 126 E HN . 17243 1 381 . 1 1 37 37 GLU HA H 1 4.404 0.02 . 1 . . . . 126 E HA . 17243 1 382 . 1 1 37 37 GLU HB2 H 1 1.973 0.02 . 2 . . . . 126 E HB1 . 17243 1 383 . 1 1 37 37 GLU HB3 H 1 2.052 0.02 . 2 . . . . 126 E HB2 . 17243 1 384 . 1 1 37 37 GLU HG2 H 1 2.247 0.02 . 2 . . . . 126 E HG1 . 17243 1 385 . 1 1 37 37 GLU HG3 H 1 2.226 0.02 . 2 . . . . 126 E HG2 . 17243 1 386 . 1 1 37 37 GLU CA C 13 55.904 0.5 . 1 . . . . 126 E CA . 17243 1 387 . 1 1 37 37 GLU CB C 13 30.341 0.5 . 1 . . . . 126 E CB . 17243 1 388 . 1 1 37 37 GLU CG C 13 35.761 0.5 . 1 . . . . 126 E CG . 17243 1 389 . 1 1 37 37 GLU N N 15 120.080 0.5 . 1 . . . . 126 E N . 17243 1 390 . 1 1 38 38 THR H H 1 8.554 0.02 . 1 . . . . 127 T HN . 17243 1 391 . 1 1 38 38 THR HA H 1 4.302 0.02 . 1 . . . . 127 T HA . 17243 1 392 . 1 1 38 38 THR HB H 1 4.252 0.02 . 1 . . . . 127 T HB . 17243 1 393 . 1 1 38 38 THR HG21 H 1 1.190 0.02 . 1 . . . . 127 T HG21 . 17243 1 394 . 1 1 38 38 THR HG22 H 1 1.190 0.02 . 1 . . . . 127 T HG21 . 17243 1 395 . 1 1 38 38 THR HG23 H 1 1.190 0.02 . 1 . . . . 127 T HG21 . 17243 1 396 . 1 1 38 38 THR CA C 13 62.559 0.5 . 1 . . . . 127 T CA . 17243 1 397 . 1 1 38 38 THR CB C 13 69.164 0.5 . 1 . . . . 127 T CB . 17243 1 398 . 1 1 38 38 THR CG2 C 13 21.866 0.5 . 1 . . . . 127 T CG2 . 17243 1 399 . 1 1 38 38 THR N N 15 117.192 0.5 . 1 . . . . 127 T N . 17243 1 400 . 1 1 39 39 ILE H H 1 8.082 0.02 . 1 . . . . 128 I HN . 17243 1 401 . 1 1 39 39 ILE HA H 1 4.613 0.02 . 1 . . . . 128 I HA . 17243 1 402 . 1 1 39 39 ILE HB H 1 1.868 0.02 . 1 . . . . 128 I HB . 17243 1 403 . 1 1 39 39 ILE HD11 H 1 0.788 0.02 . 1 . . . . 128 I HD11 . 17243 1 404 . 1 1 39 39 ILE HD12 H 1 0.788 0.02 . 1 . . . . 128 I HD11 . 17243 1 405 . 1 1 39 39 ILE HD13 H 1 0.788 0.02 . 1 . . . . 128 I HD11 . 17243 1 406 . 1 1 39 39 ILE HG12 H 1 1.238 0.02 . 2 . . . . 128 I HG11 . 17243 1 407 . 1 1 39 39 ILE HG13 H 1 1.446 0.02 . 2 . . . . 128 I HG12 . 17243 1 408 . 1 1 39 39 ILE HG21 H 1 0.872 0.02 . 1 . . . . 128 I HG21 . 17243 1 409 . 1 1 39 39 ILE HG22 H 1 0.872 0.02 . 1 . . . . 128 I HG21 . 17243 1 410 . 1 1 39 39 ILE HG23 H 1 0.872 0.02 . 1 . . . . 128 I HG21 . 17243 1 411 . 1 1 39 39 ILE CA C 13 59.685 0.5 . 1 . . . . 128 I CA . 17243 1 412 . 1 1 39 39 ILE CB C 13 39.942 0.5 . 1 . . . . 128 I CB . 17243 1 413 . 1 1 39 39 ILE CD1 C 13 13.296 0.5 . 1 . . . . 128 I CD1 . 17243 1 414 . 1 1 39 39 ILE CG1 C 13 27.096 0.5 . 1 . . . . 128 I CG1 . 17243 1 415 . 1 1 39 39 ILE CG2 C 13 17.764 0.5 . 1 . . . . 128 I CG2 . 17243 1 416 . 1 1 39 39 ILE N N 15 124.854 0.5 . 1 . . . . 128 I N . 17243 1 417 . 1 1 40 40 THR H H 1 8.823 0.02 . 1 . . . . 129 T HN . 17243 1 418 . 1 1 40 40 THR HA H 1 4.577 0.02 . 1 . . . . 129 T HA . 17243 1 419 . 1 1 40 40 THR HB H 1 4.616 0.02 . 1 . . . . 129 T HB . 17243 1 420 . 1 1 40 40 THR HG21 H 1 1.307 0.02 . 1 . . . . 129 T HG21 . 17243 1 421 . 1 1 40 40 THR HG22 H 1 1.307 0.02 . 1 . . . . 129 T HG21 . 17243 1 422 . 1 1 40 40 THR HG23 H 1 1.307 0.02 . 1 . . . . 129 T HG21 . 17243 1 423 . 1 1 40 40 THR CA C 13 60.760 0.5 . 1 . . . . 129 T CA . 17243 1 424 . 1 1 40 40 THR CB C 13 71.527 0.5 . 1 . . . . 129 T CB . 17243 1 425 . 1 1 40 40 THR CG2 C 13 21.863 0.5 . 1 . . . . 129 T CG2 . 17243 1 426 . 1 1 40 40 THR N N 15 116.984 0.5 . 1 . . . . 129 T N . 17243 1 427 . 1 1 41 41 GLU H H 1 8.925 0.02 . 1 . . . . 130 E HN . 17243 1 428 . 1 1 41 41 GLU HA H 1 3.960 0.02 . 1 . . . . 130 E HA . 17243 1 429 . 1 1 41 41 GLU HB2 H 1 2.081 0.02 . 2 . . . . 130 E HB1 . 17243 1 430 . 1 1 41 41 GLU HB3 H 1 2.103 0.02 . 2 . . . . 130 E HB2 . 17243 1 431 . 1 1 41 41 GLU HG2 H 1 2.356 0.02 . 2 . . . . 130 E HG1 . 17243 1 432 . 1 1 41 41 GLU HG3 H 1 2.360 0.02 . 2 . . . . 130 E HG2 . 17243 1 433 . 1 1 41 41 GLU CA C 13 60.111 0.5 . 1 . . . . 130 E CA . 17243 1 434 . 1 1 41 41 GLU CB C 13 29.248 0.5 . 1 . . . . 130 E CB . 17243 1 435 . 1 1 41 41 GLU CG C 13 36.499 0.5 . 1 . . . . 130 E CG . 17243 1 436 . 1 1 41 41 GLU N N 15 120.831 0.5 . 1 . . . . 130 E N . 17243 1 437 . 1 1 42 42 ASP H H 1 8.212 0.02 . 1 . . . . 131 D HN . 17243 1 438 . 1 1 42 42 ASP HA H 1 4.421 0.02 . 1 . . . . 131 D HA . 17243 1 439 . 1 1 42 42 ASP HB2 H 1 2.533 0.02 . 2 . . . . 131 D HB1 . 17243 1 440 . 1 1 42 42 ASP HB3 H 1 2.657 0.02 . 2 . . . . 131 D HB2 . 17243 1 441 . 1 1 42 42 ASP CA C 13 56.932 0.5 . 1 . . . . 131 D CA . 17243 1 442 . 1 1 42 42 ASP CB C 13 40.482 0.5 . 1 . . . . 131 D CB . 17243 1 443 . 1 1 42 42 ASP N N 15 117.789 0.5 . 1 . . . . 131 D N . 17243 1 444 . 1 1 43 43 ASP H H 1 7.705 0.02 . 1 . . . . 132 D HN . 17243 1 445 . 1 1 43 43 ASP HA H 1 4.474 0.02 . 1 . . . . 132 D HA . 17243 1 446 . 1 1 43 43 ASP HB2 H 1 2.634 0.02 . 2 . . . . 132 D HB1 . 17243 1 447 . 1 1 43 43 ASP HB3 H 1 3.028 0.02 . 2 . . . . 132 D HB2 . 17243 1 448 . 1 1 43 43 ASP CA C 13 57.046 0.5 . 1 . . . . 132 D CA . 17243 1 449 . 1 1 43 43 ASP CB C 13 40.782 0.5 . 1 . . . . 132 D CB . 17243 1 450 . 1 1 43 43 ASP N N 15 120.216 0.5 . 1 . . . . 132 D N . 17243 1 451 . 1 1 44 44 ILE H H 1 7.909 0.02 . 1 . . . . 133 I HN . 17243 1 452 . 1 1 44 44 ILE HA H 1 3.620 0.02 . 1 . . . . 133 I HA . 17243 1 453 . 1 1 44 44 ILE HB H 1 2.001 0.02 . 1 . . . . 133 I HB . 17243 1 454 . 1 1 44 44 ILE HD11 H 1 0.817 0.02 . 1 . . . . 133 I HD11 . 17243 1 455 . 1 1 44 44 ILE HD12 H 1 0.817 0.02 . 1 . . . . 133 I HD11 . 17243 1 456 . 1 1 44 44 ILE HD13 H 1 0.817 0.02 . 1 . . . . 133 I HD11 . 17243 1 457 . 1 1 44 44 ILE HG12 H 1 1.101 0.02 . 2 . . . . 133 I HG11 . 17243 1 458 . 1 1 44 44 ILE HG13 H 1 1.704 0.02 . 2 . . . . 133 I HG12 . 17243 1 459 . 1 1 44 44 ILE HG21 H 1 0.831 0.02 . 1 . . . . 133 I HG21 . 17243 1 460 . 1 1 44 44 ILE HG22 H 1 0.831 0.02 . 1 . . . . 133 I HG21 . 17243 1 461 . 1 1 44 44 ILE HG23 H 1 0.831 0.02 . 1 . . . . 133 I HG21 . 17243 1 462 . 1 1 44 44 ILE CA C 13 64.789 0.5 . 1 . . . . 133 I CA . 17243 1 463 . 1 1 44 44 ILE CB C 13 37.450 0.5 . 1 . . . . 133 I CB . 17243 1 464 . 1 1 44 44 ILE CD1 C 13 13.539 0.5 . 1 . . . . 133 I CD1 . 17243 1 465 . 1 1 44 44 ILE CG1 C 13 29.037 0.5 . 1 . . . . 133 I CG1 . 17243 1 466 . 1 1 44 44 ILE CG2 C 13 18.165 0.5 . 1 . . . . 133 I CG2 . 17243 1 467 . 1 1 44 44 ILE N N 15 120.825 0.5 . 1 . . . . 133 I N . 17243 1 468 . 1 1 45 45 GLU H H 1 8.016 0.02 . 1 . . . . 134 E HN . 17243 1 469 . 1 1 45 45 GLU HA H 1 3.884 0.02 . 1 . . . . 134 E HA . 17243 1 470 . 1 1 45 45 GLU HB2 H 1 2.101 0.02 . 2 . . . . 134 E HB2 . 17243 1 471 . 1 1 45 45 GLU HG2 H 1 2.214 0.02 . 2 . . . . 134 E HG1 . 17243 1 472 . 1 1 45 45 GLU HG3 H 1 2.492 0.02 . 2 . . . . 134 E HG2 . 17243 1 473 . 1 1 45 45 GLU CA C 13 59.956 0.5 . 1 . . . . 134 E CA . 17243 1 474 . 1 1 45 45 GLU CB C 13 29.172 0.5 . 1 . . . . 134 E CB . 17243 1 475 . 1 1 45 45 GLU CG C 13 36.626 0.5 . 1 . . . . 134 E CG . 17243 1 476 . 1 1 45 45 GLU N N 15 119.475 0.5 . 1 . . . . 134 E N . 17243 1 477 . 1 1 46 46 GLU H H 1 7.792 0.02 . 1 . . . . 135 E HN . 17243 1 478 . 1 1 46 46 GLU HA H 1 4.029 0.02 . 1 . . . . 135 E HA . 17243 1 479 . 1 1 46 46 GLU HB2 H 1 2.112 0.02 . 2 . . . . 135 E HB1 . 17243 1 480 . 1 1 46 46 GLU HB3 H 1 2.153 0.02 . 2 . . . . 135 E HB2 . 17243 1 481 . 1 1 46 46 GLU HG2 H 1 2.384 0.02 . 2 . . . . 135 E HG1 . 17243 1 482 . 1 1 46 46 GLU HG3 H 1 2.431 0.02 . 2 . . . . 135 E HG2 . 17243 1 483 . 1 1 46 46 GLU CA C 13 59.227 0.5 . 1 . . . . 135 E CA . 17243 1 484 . 1 1 46 46 GLU CB C 13 29.256 0.5 . 1 . . . . 135 E CB . 17243 1 485 . 1 1 46 46 GLU CG C 13 35.833 0.5 . 1 . . . . 135 E CG . 17243 1 486 . 1 1 46 46 GLU N N 15 118.983 0.5 . 1 . . . . 135 E N . 17243 1 487 . 1 1 47 47 LEU H H 1 7.891 0.02 . 1 . . . . 136 L HN . 17243 1 488 . 1 1 47 47 LEU HA H 1 4.061 0.02 . 1 . . . . 136 L HA . 17243 1 489 . 1 1 47 47 LEU HB2 H 1 1.587 0.02 . 2 . . . . 136 L HB1 . 17243 1 490 . 1 1 47 47 LEU HD11 H 1 0.799 0.02 . 2 . . . . 136 L HD11 . 17243 1 491 . 1 1 47 47 LEU HD12 H 1 0.799 0.02 . 2 . . . . 136 L HD11 . 17243 1 492 . 1 1 47 47 LEU HD13 H 1 0.799 0.02 . 2 . . . . 136 L HD11 . 17243 1 493 . 1 1 47 47 LEU HD21 H 1 0.828 0.02 . 2 . . . . 136 L HD21 . 17243 1 494 . 1 1 47 47 LEU HD22 H 1 0.828 0.02 . 2 . . . . 136 L HD21 . 17243 1 495 . 1 1 47 47 LEU HD23 H 1 0.828 0.02 . 2 . . . . 136 L HD21 . 17243 1 496 . 1 1 47 47 LEU HG H 1 1.806 0.02 . 1 . . . . 136 L HG . 17243 1 497 . 1 1 47 47 LEU CA C 13 58.255 0.5 . 1 . . . . 136 L CA . 17243 1 498 . 1 1 47 47 LEU CB C 13 41.886 0.5 . 1 . . . . 136 L CB . 17243 1 499 . 1 1 47 47 LEU CD1 C 13 24.384 0.5 . 2 . . . . 136 L CD1 . 17243 1 500 . 1 1 47 47 LEU CD2 C 13 25.633 0.5 . 2 . . . . 136 L CD2 . 17243 1 501 . 1 1 47 47 LEU CG C 13 27.183 0.5 . 1 . . . . 136 L CG . 17243 1 502 . 1 1 47 47 LEU N N 15 121.463 0.5 . 1 . . . . 136 L N . 17243 1 503 . 1 1 48 48 MET H H 1 8.136 0.02 . 1 . . . . 137 M HN . 17243 1 504 . 1 1 48 48 MET HA H 1 4.088 0.02 . 1 . . . . 137 M HA . 17243 1 505 . 1 1 48 48 MET HB2 H 1 1.856 0.02 . 2 . . . . 137 M HB1 . 17243 1 506 . 1 1 48 48 MET HB3 H 1 2.164 0.02 . 2 . . . . 137 M HB2 . 17243 1 507 . 1 1 48 48 MET HE1 H 1 1.933 0.02 . 1 . . . . 137 M HE1 . 17243 1 508 . 1 1 48 48 MET HE2 H 1 1.933 0.02 . 1 . . . . 137 M HE1 . 17243 1 509 . 1 1 48 48 MET HE3 H 1 1.933 0.02 . 1 . . . . 137 M HE1 . 17243 1 510 . 1 1 48 48 MET HG2 H 1 2.498 0.02 . 2 . . . . 137 M HG1 . 17243 1 511 . 1 1 48 48 MET HG3 H 1 2.438 0.02 . 2 . . . . 137 M HG2 . 17243 1 512 . 1 1 48 48 MET CA C 13 57.717 0.5 . 1 . . . . 137 M CA . 17243 1 513 . 1 1 48 48 MET CB C 13 31.211 0.5 . 1 . . . . 137 M CB . 17243 1 514 . 1 1 48 48 MET CE C 13 17.369 0.5 . 1 . . . . 137 M CE . 17243 1 515 . 1 1 48 48 MET CG C 13 32.224 0.5 . 1 . . . . 137 M CG . 17243 1 516 . 1 1 48 48 MET N N 15 117.584 0.5 . 1 . . . . 137 M N . 17243 1 517 . 1 1 49 49 LYS H H 1 7.727 0.02 . 1 . . . . 138 K HN . 17243 1 518 . 1 1 49 49 LYS HA H 1 4.066 0.02 . 1 . . . . 138 K HA . 17243 1 519 . 1 1 49 49 LYS HB2 H 1 1.910 0.02 . 2 . . . . 138 K HB1 . 17243 1 520 . 1 1 49 49 LYS HB3 H 1 1.913 0.02 . 2 . . . . 138 K HB2 . 17243 1 521 . 1 1 49 49 LYS HD2 H 1 1.664 0.02 . 2 . . . . 138 K HD1 . 17243 1 522 . 1 1 49 49 LYS HD3 H 1 1.749 0.02 . 2 . . . . 138 K HD2 . 17243 1 523 . 1 1 49 49 LYS HE2 H 1 2.961 0.02 . 2 . . . . 138 K HE1 . 17243 1 524 . 1 1 49 49 LYS HG2 H 1 1.391 0.02 . 2 . . . . 138 K HG1 . 17243 1 525 . 1 1 49 49 LYS HG3 H 1 1.656 0.02 . 2 . . . . 138 K HG2 . 17243 1 526 . 1 1 49 49 LYS CA C 13 59.160 0.5 . 1 . . . . 138 K CA . 17243 1 527 . 1 1 49 49 LYS CB C 13 32.260 0.5 . 1 . . . . 138 K CB . 17243 1 528 . 1 1 49 49 LYS CD C 13 29.334 0.5 . 1 . . . . 138 K CD . 17243 1 529 . 1 1 49 49 LYS CE C 13 42.176 0.5 . 1 . . . . 138 K CE . 17243 1 530 . 1 1 49 49 LYS CG C 13 25.280 0.5 . 1 . . . . 138 K CG . 17243 1 531 . 1 1 49 49 LYS N N 15 117.603 0.5 . 1 . . . . 138 K N . 17243 1 532 . 1 1 50 50 ASP H H 1 7.883 0.02 . 1 . . . . 139 D HN . 17243 1 533 . 1 1 50 50 ASP HA H 1 4.539 0.02 . 1 . . . . 139 D HA . 17243 1 534 . 1 1 50 50 ASP HB2 H 1 2.819 0.02 . 2 . . . . 139 D HB1 . 17243 1 535 . 1 1 50 50 ASP HB3 H 1 2.838 0.02 . 2 . . . . 139 D HB2 . 17243 1 536 . 1 1 50 50 ASP CA C 13 56.315 0.5 . 1 . . . . 139 D CA . 17243 1 537 . 1 1 50 50 ASP CB C 13 41.370 0.5 . 1 . . . . 139 D CB . 17243 1 538 . 1 1 50 50 ASP N N 15 117.385 0.5 . 1 . . . . 139 D N . 17243 1 539 . 1 1 51 51 GLY H H 1 8.169 0.02 . 1 . . . . 140 G HN . 17243 1 540 . 1 1 51 51 GLY HA2 H 1 3.083 0.02 . 2 . . . . 140 G HA1 . 17243 1 541 . 1 1 51 51 GLY HA3 H 1 4.069 0.02 . 2 . . . . 140 G HA2 . 17243 1 542 . 1 1 51 51 GLY CA C 13 45.710 0.5 . 1 . . . . 140 G CA . 17243 1 543 . 1 1 51 51 GLY N N 15 105.236 0.5 . 1 . . . . 140 G N . 17243 1 544 . 1 1 52 52 ASP H H 1 8.128 0.02 . 1 . . . . 141 D HN . 17243 1 545 . 1 1 52 52 ASP HA H 1 4.613 0.02 . 1 . . . . 141 D HA . 17243 1 546 . 1 1 52 52 ASP HB2 H 1 2.435 0.02 . 2 . . . . 141 D HB1 . 17243 1 547 . 1 1 52 52 ASP HB3 H 1 2.997 0.02 . 2 . . . . 141 D HB2 . 17243 1 548 . 1 1 52 52 ASP CA C 13 53.157 0.5 . 1 . . . . 141 D CA . 17243 1 549 . 1 1 52 52 ASP CB C 13 39.548 0.5 . 1 . . . . 141 D CB . 17243 1 550 . 1 1 52 52 ASP N N 15 120.080 0.5 . 1 . . . . 141 D N . 17243 1 551 . 1 1 53 53 LYS H H 1 7.821 0.02 . 1 . . . . 142 K HN . 17243 1 552 . 1 1 53 53 LYS HA H 1 4.190 0.02 . 1 . . . . 142 K HA . 17243 1 553 . 1 1 53 53 LYS HB2 H 1 1.960 0.02 . 2 . . . . 142 K HB1 . 17243 1 554 . 1 1 53 53 LYS HB3 H 1 1.974 0.02 . 2 . . . . 142 K HB2 . 17243 1 555 . 1 1 53 53 LYS HD2 H 1 1.785 0.02 . 2 . . . . 142 K HD1 . 17243 1 556 . 1 1 53 53 LYS HD3 H 1 1.725 0.02 . 2 . . . . 142 K HD2 . 17243 1 557 . 1 1 53 53 LYS HE2 H 1 3.115 0.02 . 2 . . . . 142 K HE1 . 17243 1 558 . 1 1 53 53 LYS HE3 H 1 3.050 0.02 . 2 . . . . 142 K HE2 . 17243 1 559 . 1 1 53 53 LYS HG2 H 1 1.506 0.02 . 2 . . . . 142 K HG1 . 17243 1 560 . 1 1 53 53 LYS HG3 H 1 1.708 0.02 . 2 . . . . 142 K HG2 . 17243 1 561 . 1 1 53 53 LYS CA C 13 57.832 0.5 . 1 . . . . 142 K CA . 17243 1 562 . 1 1 53 53 LYS CB C 13 32.973 0.5 . 1 . . . . 142 K CB . 17243 1 563 . 1 1 53 53 LYS CD C 13 28.507 0.5 . 1 . . . . 142 K CD . 17243 1 564 . 1 1 53 53 LYS CE C 13 42.191 0.5 . 1 . . . . 142 K CE . 17243 1 565 . 1 1 53 53 LYS CG C 13 24.789 0.5 . 1 . . . . 142 K CG . 17243 1 566 . 1 1 53 53 LYS N N 15 126.055 0.5 . 1 . . . . 142 K N . 17243 1 567 . 1 1 54 54 ASN H H 1 8.123 0.02 . 1 . . . . 143 N HN . 17243 1 568 . 1 1 54 54 ASN HA H 1 4.835 0.02 . 1 . . . . 143 N HA . 17243 1 569 . 1 1 54 54 ASN HB2 H 1 2.840 0.02 . 2 . . . . 143 N HB1 . 17243 1 570 . 1 1 54 54 ASN HB3 H 1 3.263 0.02 . 2 . . . . 143 N HB2 . 17243 1 571 . 1 1 54 54 ASN HD21 H 1 7.925 0.02 . 2 . . . . 143 N HD21 . 17243 1 572 . 1 1 54 54 ASN CA C 13 51.681 0.5 . 1 . . . . 143 N CA . 17243 1 573 . 1 1 54 54 ASN CB C 13 37.231 0.5 . 1 . . . . 143 N CB . 17243 1 574 . 1 1 54 54 ASN N N 15 113.655 0.5 . 1 . . . . 143 N N . 17243 1 575 . 1 1 55 55 ASN H H 1 7.761 0.02 . 1 . . . . 144 N HN . 17243 1 576 . 1 1 55 55 ASN HA H 1 4.481 0.02 . 1 . . . . 144 N HA . 17243 1 577 . 1 1 55 55 ASN HB2 H 1 2.667 0.02 . 2 . . . . 144 N HB1 . 17243 1 578 . 1 1 55 55 ASN HB3 H 1 3.068 0.02 . 2 . . . . 144 N HB2 . 17243 1 579 . 1 1 55 55 ASN CA C 13 55.067 0.5 . 1 . . . . 144 N CA . 17243 1 580 . 1 1 55 55 ASN CB C 13 37.727 0.5 . 1 . . . . 144 N CB . 17243 1 581 . 1 1 55 55 ASN N N 15 115.562 0.5 . 1 . . . . 144 N N . 17243 1 582 . 1 1 56 56 ASP H H 1 8.557 0.02 . 1 . . . . 145 D HN . 17243 1 583 . 1 1 56 56 ASP HA H 1 4.710 0.02 . 1 . . . . 145 D HA . 17243 1 584 . 1 1 56 56 ASP HB2 H 1 2.400 0.02 . 2 . . . . 145 D HB1 . 17243 1 585 . 1 1 56 56 ASP HB3 H 1 3.008 0.02 . 2 . . . . 145 D HB2 . 17243 1 586 . 1 1 56 56 ASP CA C 13 53.024 0.5 . 1 . . . . 145 D CA . 17243 1 587 . 1 1 56 56 ASP CB C 13 40.908 0.5 . 1 . . . . 145 D CB . 17243 1 588 . 1 1 56 56 ASP N N 15 117.833 0.5 . 1 . . . . 145 D N . 17243 1 589 . 1 1 57 57 GLY H H 1 10.374 0.02 . 1 . . . . 146 G HN . 17243 1 590 . 1 1 57 57 GLY HA2 H 1 3.500 0.02 . 2 . . . . 146 G HA1 . 17243 1 591 . 1 1 57 57 GLY HA3 H 1 4.051 0.02 . 2 . . . . 146 G HA2 . 17243 1 592 . 1 1 57 57 GLY CA C 13 45.825 0.5 . 1 . . . . 146 G CA . 17243 1 593 . 1 1 57 57 GLY N N 15 113.045 0.5 . 1 . . . . 146 G N . 17243 1 594 . 1 1 58 58 ARG H H 1 7.767 0.02 . 1 . . . . 147 R HN . 17243 1 595 . 1 1 58 58 ARG HA H 1 4.801 0.02 . 1 . . . . 147 R HA . 17243 1 596 . 1 1 58 58 ARG HB2 H 1 1.611 0.02 . 2 . . . . 147 R HB1 . 17243 1 597 . 1 1 58 58 ARG HB3 H 1 1.510 0.02 . 2 . . . . 147 R HB2 . 17243 1 598 . 1 1 58 58 ARG HD3 H 1 2.524 0.02 . 2 . . . . 147 R HD2 . 17243 1 599 . 1 1 58 58 ARG HG2 H 1 1.235 0.02 . 2 . . . . 147 R HG1 . 17243 1 600 . 1 1 58 58 ARG HG3 H 1 1.249 0.02 . 2 . . . . 147 R HG2 . 17243 1 601 . 1 1 58 58 ARG CA C 13 54.071 0.5 . 1 . . . . 147 R CA . 17243 1 602 . 1 1 58 58 ARG CB C 13 34.196 0.5 . 1 . . . . 147 R CB . 17243 1 603 . 1 1 58 58 ARG CD C 13 43.088 0.5 . 1 . . . . 147 R CD . 17243 1 604 . 1 1 58 58 ARG CG C 13 25.774 0.5 . 1 . . . . 147 R CG . 17243 1 605 . 1 1 58 58 ARG N N 15 115.683 0.5 . 1 . . . . 147 R N . 17243 1 606 . 1 1 59 59 ILE H H 1 9.256 0.02 . 1 . . . . 148 I HN . 17243 1 607 . 1 1 59 59 ILE HA H 1 5.263 0.02 . 1 . . . . 148 I HA . 17243 1 608 . 1 1 59 59 ILE HB H 1 2.118 0.02 . 1 . . . . 148 I HB . 17243 1 609 . 1 1 59 59 ILE HD11 H 1 0.602 0.02 . 1 . . . . 148 I HD11 . 17243 1 610 . 1 1 59 59 ILE HD12 H 1 0.602 0.02 . 1 . . . . 148 I HD11 . 17243 1 611 . 1 1 59 59 ILE HD13 H 1 0.602 0.02 . 1 . . . . 148 I HD11 . 17243 1 612 . 1 1 59 59 ILE HG12 H 1 0.918 0.02 . 2 . . . . 148 I HG11 . 17243 1 613 . 1 1 59 59 ILE HG13 H 1 1.498 0.02 . 2 . . . . 148 I HG12 . 17243 1 614 . 1 1 59 59 ILE HG21 H 1 1.210 0.02 . 1 . . . . 148 I HG21 . 17243 1 615 . 1 1 59 59 ILE HG22 H 1 1.210 0.02 . 1 . . . . 148 I HG21 . 17243 1 616 . 1 1 59 59 ILE HG23 H 1 1.210 0.02 . 1 . . . . 148 I HG21 . 17243 1 617 . 1 1 59 59 ILE CA C 13 59.471 0.5 . 1 . . . . 148 I CA . 17243 1 618 . 1 1 59 59 ILE CB C 13 39.155 0.5 . 1 . . . . 148 I CB . 17243 1 619 . 1 1 59 59 ILE CD1 C 13 12.387 0.5 . 1 . . . . 148 I CD1 . 17243 1 620 . 1 1 59 59 ILE CG1 C 13 27.943 0.5 . 1 . . . . 148 I CG1 . 17243 1 621 . 1 1 59 59 ILE CG2 C 13 17.889 0.5 . 1 . . . . 148 I CG2 . 17243 1 622 . 1 1 59 59 ILE N N 15 125.915 0.5 . 1 . . . . 148 I N . 17243 1 623 . 1 1 60 60 ASP H H 1 9.264 0.02 . 1 . . . . 149 D HN . 17243 1 624 . 1 1 60 60 ASP HA H 1 5.258 0.02 . 1 . . . . 149 D HA . 17243 1 625 . 1 1 60 60 ASP HB2 H 1 2.864 0.02 . 2 . . . . 149 D HB1 . 17243 1 626 . 1 1 60 60 ASP HB3 H 1 3.266 0.02 . 2 . . . . 149 D HB2 . 17243 1 627 . 1 1 60 60 ASP CA C 13 52.490 0.5 . 1 . . . . 149 D CA . 17243 1 628 . 1 1 60 60 ASP CB C 13 41.909 0.5 . 1 . . . . 149 D CB . 17243 1 629 . 1 1 60 60 ASP N N 15 128.662 0.5 . 1 . . . . 149 D N . 17243 1 630 . 1 1 61 61 TYR H H 1 8.520 0.02 . 1 . . . . 150 Y HN . 17243 1 631 . 1 1 61 61 TYR HA H 1 3.543 0.02 . 1 . . . . 150 Y HA . 17243 1 632 . 1 1 61 61 TYR HB2 H 1 2.164 0.02 . 2 . . . . 150 Y HB1 . 17243 1 633 . 1 1 61 61 TYR HB3 H 1 2.472 0.02 . 2 . . . . 150 Y HB2 . 17243 1 634 . 1 1 61 61 TYR HD2 H 1 6.336 0.02 . 3 . . . . 150 Y HD2 . 17243 1 635 . 1 1 61 61 TYR HE2 H 1 6.579 0.02 . 3 . . . . 150 Y HE2 . 17243 1 636 . 1 1 61 61 TYR CA C 13 62.075 0.5 . 1 . . . . 150 Y CA . 17243 1 637 . 1 1 61 61 TYR CB C 13 38.252 0.5 . 1 . . . . 150 Y CB . 17243 1 638 . 1 1 61 61 TYR N N 15 118.780 0.5 . 1 . . . . 150 Y N . 17243 1 639 . 1 1 62 62 ASP H H 1 7.778 0.02 . 1 . . . . 151 D HN . 17243 1 640 . 1 1 62 62 ASP HA H 1 4.182 0.02 . 1 . . . . 151 D HA . 17243 1 641 . 1 1 62 62 ASP HB2 H 1 2.633 0.02 . 2 . . . . 151 D HB1 . 17243 1 642 . 1 1 62 62 ASP HB3 H 1 2.711 0.02 . 2 . . . . 151 D HB2 . 17243 1 643 . 1 1 62 62 ASP CA C 13 57.896 0.5 . 1 . . . . 151 D CA . 17243 1 644 . 1 1 62 62 ASP CB C 13 40.651 0.5 . 1 . . . . 151 D CB . 17243 1 645 . 1 1 62 62 ASP N N 15 117.630 0.5 . 1 . . . . 151 D N . 17243 1 646 . 1 1 63 63 GLU H H 1 8.858 0.02 . 1 . . . . 152 E HN . 17243 1 647 . 1 1 63 63 GLU HA H 1 4.102 0.02 . 1 . . . . 152 E HA . 17243 1 648 . 1 1 63 63 GLU HB2 H 1 2.291 0.02 . 2 . . . . 152 E HB1 . 17243 1 649 . 1 1 63 63 GLU HB3 H 1 2.624 0.02 . 2 . . . . 152 E HB2 . 17243 1 650 . 1 1 63 63 GLU HG2 H 1 2.550 0.02 . 2 . . . . 152 E HG1 . 17243 1 651 . 1 1 63 63 GLU CA C 13 58.703 0.5 . 1 . . . . 152 E CA . 17243 1 652 . 1 1 63 63 GLU CB C 13 30.102 0.5 . 1 . . . . 152 E CB . 17243 1 653 . 1 1 63 63 GLU CG C 13 37.233 0.5 . 1 . . . . 152 E CG . 17243 1 654 . 1 1 63 63 GLU N N 15 120.788 0.5 . 1 . . . . 152 E N . 17243 1 655 . 1 1 64 64 PHE H H 1 9.252 0.02 . 1 . . . . 153 F HN . 17243 1 656 . 1 1 64 64 PHE HA H 1 4.038 0.02 . 1 . . . . 153 F HA . 17243 1 657 . 1 1 64 64 PHE HB2 H 1 3.359 0.02 . 2 . . . . 153 F HB1 . 17243 1 658 . 1 1 64 64 PHE HB3 H 1 3.286 0.02 . 2 . . . . 153 F HB2 . 17243 1 659 . 1 1 64 64 PHE HD1 H 1 7.075 0.02 . 3 . . . . 153 F HD1 . 17243 1 660 . 1 1 64 64 PHE HE1 H 1 7.509 0.02 . 3 . . . . 153 F HE1 . 17243 1 661 . 1 1 64 64 PHE HZ H 1 7.305 0.02 . 1 . . . . 153 F HZ . 17243 1 662 . 1 1 64 64 PHE CA C 13 61.767 0.5 . 1 . . . . 153 F CA . 17243 1 663 . 1 1 64 64 PHE CB C 13 39.847 0.5 . 1 . . . . 153 F CB . 17243 1 664 . 1 1 64 64 PHE N N 15 124.040 0.5 . 1 . . . . 153 F N . 17243 1 665 . 1 1 65 65 LEU H H 1 8.215 0.02 . 1 . . . . 154 L HN . 17243 1 666 . 1 1 65 65 LEU HA H 1 3.631 0.02 . 1 . . . . 154 L HA . 17243 1 667 . 1 1 65 65 LEU HB2 H 1 1.273 0.02 . 2 . . . . 154 L HB1 . 17243 1 668 . 1 1 65 65 LEU HB3 H 1 1.715 0.02 . 2 . . . . 154 L HB2 . 17243 1 669 . 1 1 65 65 LEU HD11 H 1 0.719 0.02 . 2 . . . . 154 L HD11 . 17243 1 670 . 1 1 65 65 LEU HD12 H 1 0.719 0.02 . 2 . . . . 154 L HD11 . 17243 1 671 . 1 1 65 65 LEU HD13 H 1 0.719 0.02 . 2 . . . . 154 L HD11 . 17243 1 672 . 1 1 65 65 LEU HD21 H 1 0.648 0.02 . 2 . . . . 154 L HD21 . 17243 1 673 . 1 1 65 65 LEU HD22 H 1 0.648 0.02 . 2 . . . . 154 L HD21 . 17243 1 674 . 1 1 65 65 LEU HD23 H 1 0.648 0.02 . 2 . . . . 154 L HD21 . 17243 1 675 . 1 1 65 65 LEU HG H 1 1.338 0.02 . 1 . . . . 154 L HG . 17243 1 676 . 1 1 65 65 LEU CA C 13 58.313 0.5 . 1 . . . . 154 L CA . 17243 1 677 . 1 1 65 65 LEU CB C 13 41.705 0.5 . 1 . . . . 154 L CB . 17243 1 678 . 1 1 65 65 LEU CD1 C 13 23.515 0.5 . 2 . . . . 154 L CD1 . 17243 1 679 . 1 1 65 65 LEU CD2 C 13 25.232 0.5 . 2 . . . . 154 L CD2 . 17243 1 680 . 1 1 65 65 LEU CG C 13 26.604 0.5 . 1 . . . . 154 L CG . 17243 1 681 . 1 1 65 65 LEU N N 15 118.615 0.5 . 1 . . . . 154 L N . 17243 1 682 . 1 1 66 66 GLU H H 1 7.312 0.02 . 1 . . . . 155 E HN . 17243 1 683 . 1 1 66 66 GLU HA H 1 4.017 0.02 . 1 . . . . 155 E HA . 17243 1 684 . 1 1 66 66 GLU HB2 H 1 2.091 0.02 . 2 . . . . 155 E HB1 . 17243 1 685 . 1 1 66 66 GLU HB3 H 1 2.089 0.02 . 2 . . . . 155 E HB2 . 17243 1 686 . 1 1 66 66 GLU HG2 H 1 2.324 0.02 . 2 . . . . 155 E HG1 . 17243 1 687 . 1 1 66 66 GLU HG3 H 1 2.331 0.02 . 2 . . . . 155 E HG2 . 17243 1 688 . 1 1 66 66 GLU CA C 13 58.986 0.5 . 1 . . . . 155 E CA . 17243 1 689 . 1 1 66 66 GLU CB C 13 29.661 0.5 . 1 . . . . 155 E CB . 17243 1 690 . 1 1 66 66 GLU CG C 13 36.037 0.5 . 1 . . . . 155 E CG . 17243 1 691 . 1 1 66 66 GLU N N 15 116.254 0.5 . 1 . . . . 155 E N . 17243 1 692 . 1 1 67 67 PHE H H 1 8.314 0.02 . 1 . . . . 156 F HN . 17243 1 693 . 1 1 67 67 PHE HA H 1 4.405 0.02 . 1 . . . . 156 F HA . 17243 1 694 . 1 1 67 67 PHE HB2 H 1 3.096 0.02 . 2 . . . . 156 F HB1 . 17243 1 695 . 1 1 67 67 PHE HB3 H 1 3.365 0.02 . 2 . . . . 156 F HB2 . 17243 1 696 . 1 1 67 67 PHE HD1 H 1 7.014 0.02 . 3 . . . . 156 F HD1 . 17243 1 697 . 1 1 67 67 PHE HE1 H 1 7.186 0.02 . 3 . . . . 156 F HE1 . 17243 1 698 . 1 1 67 67 PHE HZ H 1 7.125 0.02 . 1 . . . . 156 F HZ . 17243 1 699 . 1 1 67 67 PHE CA C 13 59.845 0.5 . 1 . . . . 156 F CA . 17243 1 700 . 1 1 67 67 PHE CB C 13 39.851 0.5 . 1 . . . . 156 F CB . 17243 1 701 . 1 1 67 67 PHE N N 15 120.480 0.5 . 1 . . . . 156 F N . 17243 1 702 . 1 1 68 68 MET H H 1 8.121 0.02 . 1 . . . . 157 M HN . 17243 1 703 . 1 1 68 68 MET HA H 1 4.176 0.02 . 1 . . . . 157 M HA . 17243 1 704 . 1 1 68 68 MET HB2 H 1 1.732 0.02 . 2 . . . . 157 M HB1 . 17243 1 705 . 1 1 68 68 MET HB3 H 1 1.652 0.02 . 2 . . . . 157 M HB2 . 17243 1 706 . 1 1 68 68 MET HE1 H 1 1.672 0.02 . 1 . . . . 157 M HE1 . 17243 1 707 . 1 1 68 68 MET HE2 H 1 1.672 0.02 . 1 . . . . 157 M HE1 . 17243 1 708 . 1 1 68 68 MET HE3 H 1 1.672 0.02 . 1 . . . . 157 M HE1 . 17243 1 709 . 1 1 68 68 MET HG2 H 1 1.471 0.02 . 2 . . . . 157 M HG1 . 17243 1 710 . 1 1 68 68 MET HG3 H 1 1.744 0.02 . 2 . . . . 157 M HG2 . 17243 1 711 . 1 1 68 68 MET CA C 13 54.766 0.5 . 1 . . . . 157 M CA . 17243 1 712 . 1 1 68 68 MET CB C 13 31.321 0.5 . 1 . . . . 157 M CB . 17243 1 713 . 1 1 68 68 MET CE C 13 16.087 0.5 . 1 . . . . 157 M CE . 17243 1 714 . 1 1 68 68 MET CG C 13 31.732 0.5 . 1 . . . . 157 M CG . 17243 1 715 . 1 1 68 68 MET N N 15 115.735 0.5 . 1 . . . . 157 M N . 17243 1 716 . 1 1 69 69 LYS H H 1 7.524 0.02 . 1 . . . . 158 K HN . 17243 1 717 . 1 1 69 69 LYS HA H 1 4.045 0.02 . 1 . . . . 158 K HA . 17243 1 718 . 1 1 69 69 LYS HB2 H 1 1.857 0.02 . 2 . . . . 158 K HB1 . 17243 1 719 . 1 1 69 69 LYS HB3 H 1 1.842 0.02 . 2 . . . . 158 K HB2 . 17243 1 720 . 1 1 69 69 LYS HD2 H 1 1.632 0.02 . 2 . . . . 158 K HD1 . 17243 1 721 . 1 1 69 69 LYS HE2 H 1 2.912 0.02 . 2 . . . . 158 K HE1 . 17243 1 722 . 1 1 69 69 LYS HG2 H 1 1.534 0.02 . 2 . . . . 158 K HG1 . 17243 1 723 . 1 1 69 69 LYS HG3 H 1 1.586 0.02 . 2 . . . . 158 K HG2 . 17243 1 724 . 1 1 69 69 LYS CA C 13 58.630 0.5 . 1 . . . . 158 K CA . 17243 1 725 . 1 1 69 69 LYS CB C 13 32.473 0.5 . 1 . . . . 158 K CB . 17243 1 726 . 1 1 69 69 LYS CD C 13 29.495 0.5 . 1 . . . . 158 K CD . 17243 1 727 . 1 1 69 69 LYS CE C 13 42.028 0.5 . 1 . . . . 158 K CE . 17243 1 728 . 1 1 69 69 LYS CG C 13 25.205 0.5 . 1 . . . . 158 K CG . 17243 1 729 . 1 1 69 69 LYS N N 15 119.560 0.5 . 1 . . . . 158 K N . 17243 1 730 . 1 1 70 70 GLY H H 1 7.784 0.02 . 1 . . . . 159 G HN . 17243 1 731 . 1 1 70 70 GLY HA2 H 1 3.796 0.02 . 2 . . . . 159 G HA1 . 17243 1 732 . 1 1 70 70 GLY HA3 H 1 4.009 0.02 . 2 . . . . 159 G HA2 . 17243 1 733 . 1 1 70 70 GLY CA C 13 45.292 0.5 . 1 . . . . 159 G CA . 17243 1 734 . 1 1 70 70 GLY N N 15 106.647 0.5 . 1 . . . . 159 G N . 17243 1 735 . 1 1 71 71 VAL H H 1 7.335 0.02 . 1 . . . . 160 V HN . 17243 1 736 . 1 1 71 71 VAL HA H 1 4.018 0.02 . 1 . . . . 160 V HA . 17243 1 737 . 1 1 71 71 VAL HB H 1 1.992 0.02 . 1 . . . . 160 V HB . 17243 1 738 . 1 1 71 71 VAL HG11 H 1 0.758 0.02 . 2 . . . . 160 V HG11 . 17243 1 739 . 1 1 71 71 VAL HG12 H 1 0.758 0.02 . 2 . . . . 160 V HG11 . 17243 1 740 . 1 1 71 71 VAL HG13 H 1 0.758 0.02 . 2 . . . . 160 V HG11 . 17243 1 741 . 1 1 71 71 VAL HG21 H 1 0.703 0.02 . 2 . . . . 160 V HG21 . 17243 1 742 . 1 1 71 71 VAL HG22 H 1 0.703 0.02 . 2 . . . . 160 V HG21 . 17243 1 743 . 1 1 71 71 VAL HG23 H 1 0.703 0.02 . 2 . . . . 160 V HG21 . 17243 1 744 . 1 1 71 71 VAL CA C 13 62.362 0.5 . 1 . . . . 160 V CA . 17243 1 745 . 1 1 71 71 VAL CB C 13 32.580 0.5 . 1 . . . . 160 V CB . 17243 1 746 . 1 1 71 71 VAL CG1 C 13 21.054 0.5 . 2 . . . . 160 V CG1 . 17243 1 747 . 1 1 71 71 VAL CG2 C 13 21.282 0.5 . 2 . . . . 160 V CG2 . 17243 1 748 . 1 1 71 71 VAL N N 15 119.199 0.5 . 1 . . . . 160 V N . 17243 1 749 . 1 1 72 72 GLU H H 1 7.864 0.02 . 1 . . . . 161 E HN . 17243 1 750 . 1 1 72 72 GLU HA H 1 4.226 0.02 . 1 . . . . 161 E HA . 17243 1 751 . 1 1 72 72 GLU HB2 H 1 2.614 0.02 . 2 . . . . 161 E HB1 . 17243 1 752 . 1 1 72 72 GLU HB3 H 1 2.414 0.02 . 2 . . . . 161 E HB2 . 17243 1 753 . 1 1 72 72 GLU HG2 H 1 2.201 0.02 . 2 . . . . 161 E HG2 . 17243 1 754 . 1 1 72 72 GLU CA C 13 58.195 0.5 . 1 . . . . 161 E CA . 17243 1 755 . 1 1 72 72 GLU CB C 13 31.325 0.5 . 1 . . . . 161 E CB . 17243 1 756 . 1 1 72 72 GLU N N 15 129.405 0.5 . 1 . . . . 161 E N . 17243 1 stop_ save_