data_19816 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19816 _Entry.Title ; NMR structure of the C-domain of troponin C bound to the anchoring region of troponin I ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-02-26 _Entry.Accession_date 2014-02-26 _Entry.Last_release_date 2014-03-10 _Entry.Original_release_date 2014-03-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Ian Robertson . M. . 19816 2 Olga Baryshnikova . K. . 19816 3 Pascal Mercier . . . 19816 4 Brian Sykes . D. . 19816 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19816 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'troponin C' . 19816 'metal binding protein' . 19816 'troponin I' . 19816 EF-hand . 19816 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19816 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 403 19816 '13C chemical shifts' 216 19816 '15N chemical shifts' 70 19816 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 . . 2014-03-10 2014-02-26 original author . 19816 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19817 'mutation G159D in troponin C bound to the anchoring region of troponin I' 19816 PDB 2MLE 'BMRB Entry Tracking System' 19816 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19816 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18803402 _Citation.Full_citation . _Citation.Title 'The dilated cardiomyopathy G159D mutation in cardiac troponin C weakens the anchoring interaction with troponin I.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 41 _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 10950 _Citation.Page_last 10960 _Citation.Year 2008 _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 Olga Baryshnikova . K. . 19816 1 2 Ian Robertson . M. . 19816 1 3 Pascal Mercier . . . 19816 1 4 Brian Sykes . D. . 19816 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19816 _Assembly.ID 1 _Assembly.Name 'C-domain of troponin C bound to the anchoring region of troponin I' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 . . . 19816 1 2 Calcium_1 2 $entity_CA B . no native no no . . . 19816 1 3 Calcium_2 2 $entity_CA C . no native no no . . . 19816 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cCTnC _Entity.Sf_category entity _Entity.Sf_framecode cCTnC _Entity.Entry_ID 19816 _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 C _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 . . . . 19816 1 2 no BMRB 15388 . F153W . . . . . 98.61 161 98.59 100.00 1.41e-38 . . . . 19816 1 3 no BMRB 15400 . F153(FTR) . . . . . 98.61 161 98.59 98.59 6.07e-38 . . . . 19816 1 4 no BMRB 15427 . F104(FTR) . . . . . 98.61 161 98.59 100.00 1.41e-38 . . . . 19816 1 5 no BMRB 16752 . TnC . . . . . 98.61 161 97.18 100.00 5.16e-38 . . . . 19816 1 6 no BMRB 17243 . cCTnC . . . . . 100.00 72 100.00 100.00 2.21e-40 . . . . 19816 1 7 no BMRB 17440 . CcTnC . . . . . 100.00 72 100.00 100.00 2.21e-40 . . . . 19816 1 8 no BMRB 19817 . cCTnC . . . . . 100.00 72 98.61 98.61 2.85e-39 . . . . 19816 1 9 no BMRB 25120 . cTnC . . . . . 98.61 161 100.00 100.00 4.07e-39 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 1 20 no PDB 2JT0 . "Solution Structure Of F104w Cardiac Troponin C" . . . . . 98.61 161 98.59 100.00 1.41e-38 . . . . 19816 1 21 no PDB 2JT3 . "Solution Structure Of F153w Cardiac Troponin C" . . . . . 98.61 161 98.59 100.00 1.41e-38 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 1 29 no DBJ BAA02369 . "cardiac troponin C [Gallus gallus]" . . . . . 98.61 161 97.18 100.00 5.16e-38 . . . . 19816 1 30 no DBJ BAG36483 . "unnamed protein product [Homo sapiens]" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 19816 1 31 no EMBL CAA30736 . "unnamed protein product [Homo sapiens]" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 19816 1 32 no EMBL CAG46663 . "TNNC1 [Homo sapiens]" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 19816 1 33 no EMBL CAG46683 . "TNNC1 [Homo sapiens]" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 19816 1 34 no GB AAA36772 . "slow twitch skeletal/cardiac muscle troponin C [Homo sapiens]" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 19816 1 35 no GB AAA37492 . "slow/cardiac troponin C, partial [Mus musculus]" . . . . . 98.61 161 98.59 100.00 1.51e-38 . . . . 19816 1 36 no GB AAA37493 . "slow/cardiac troponin C [Mus musculus]" . . . . . 98.61 161 98.59 100.00 1.51e-38 . . . . 19816 1 37 no GB AAA48654 . "slow muscle troponin C [Gallus gallus]" . . . . . 98.61 161 97.18 100.00 5.16e-38 . . . . 19816 1 38 no GB AAB91994 . "cardiac ventricular troponin C [Homo sapiens]" . . . . . 98.61 160 98.59 98.59 1.11e-36 . . . . 19816 1 39 no PIR TPHUCC . "troponin C, cardiac and slow skeletal muscle - human" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 19816 1 40 no PRF 1510257A . "troponin C" . . . . . 98.61 161 98.59 100.00 1.95e-38 . . . . 19816 1 41 no PRF 750650A . "troponin c,cardiac" . . . . . 98.61 161 98.59 100.00 1.95e-38 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 1 46 no REF NP_001291793 . "troponin C type 1 (slow) [Ailuropoda melanoleuca]" . . . . . 98.61 161 97.18 98.59 5.16e-38 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . . . . 19816 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 . 19816 1 2 91 GLY . 19816 1 3 92 LYS . 19816 1 4 93 SER . 19816 1 5 94 GLU . 19816 1 6 95 GLU . 19816 1 7 96 GLU . 19816 1 8 97 LEU . 19816 1 9 98 SER . 19816 1 10 99 ASP . 19816 1 11 100 LEU . 19816 1 12 101 PHE . 19816 1 13 102 ARG . 19816 1 14 103 MET . 19816 1 15 104 PHE . 19816 1 16 105 ASP . 19816 1 17 106 LYS . 19816 1 18 107 ASN . 19816 1 19 108 ALA . 19816 1 20 109 ASP . 19816 1 21 110 GLY . 19816 1 22 111 TYR . 19816 1 23 112 ILE . 19816 1 24 113 ASP . 19816 1 25 114 LEU . 19816 1 26 115 ASP . 19816 1 27 116 GLU . 19816 1 28 117 LEU . 19816 1 29 118 LYS . 19816 1 30 119 ILE . 19816 1 31 120 MET . 19816 1 32 121 LEU . 19816 1 33 122 GLN . 19816 1 34 123 ALA . 19816 1 35 124 THR . 19816 1 36 125 GLY . 19816 1 37 126 GLU . 19816 1 38 127 THR . 19816 1 39 128 ILE . 19816 1 40 129 THR . 19816 1 41 130 GLU . 19816 1 42 131 ASP . 19816 1 43 132 ASP . 19816 1 44 133 ILE . 19816 1 45 134 GLU . 19816 1 46 135 GLU . 19816 1 47 136 LEU . 19816 1 48 137 MET . 19816 1 49 138 LYS . 19816 1 50 139 ASP . 19816 1 51 140 GLY . 19816 1 52 141 ASP . 19816 1 53 142 LYS . 19816 1 54 143 ASN . 19816 1 55 144 ASN . 19816 1 56 145 ASP . 19816 1 57 146 GLY . 19816 1 58 147 ARG . 19816 1 59 148 ILE . 19816 1 60 149 ASP . 19816 1 61 150 TYR . 19816 1 62 151 ASP . 19816 1 63 152 GLU . 19816 1 64 153 PHE . 19816 1 65 154 LEU . 19816 1 66 155 GLU . 19816 1 67 156 PHE . 19816 1 68 157 MET . 19816 1 69 158 LYS . 19816 1 70 159 GLY . 19816 1 71 160 VAL . 19816 1 72 161 GLU . 19816 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 19816 1 . GLY 2 2 19816 1 . LYS 3 3 19816 1 . SER 4 4 19816 1 . GLU 5 5 19816 1 . GLU 6 6 19816 1 . GLU 7 7 19816 1 . LEU 8 8 19816 1 . SER 9 9 19816 1 . ASP 10 10 19816 1 . LEU 11 11 19816 1 . PHE 12 12 19816 1 . ARG 13 13 19816 1 . MET 14 14 19816 1 . PHE 15 15 19816 1 . ASP 16 16 19816 1 . LYS 17 17 19816 1 . ASN 18 18 19816 1 . ALA 19 19 19816 1 . ASP 20 20 19816 1 . GLY 21 21 19816 1 . TYR 22 22 19816 1 . ILE 23 23 19816 1 . ASP 24 24 19816 1 . LEU 25 25 19816 1 . ASP 26 26 19816 1 . GLU 27 27 19816 1 . LEU 28 28 19816 1 . LYS 29 29 19816 1 . ILE 30 30 19816 1 . MET 31 31 19816 1 . LEU 32 32 19816 1 . GLN 33 33 19816 1 . ALA 34 34 19816 1 . THR 35 35 19816 1 . GLY 36 36 19816 1 . GLU 37 37 19816 1 . THR 38 38 19816 1 . ILE 39 39 19816 1 . THR 40 40 19816 1 . GLU 41 41 19816 1 . ASP 42 42 19816 1 . ASP 43 43 19816 1 . ILE 44 44 19816 1 . GLU 45 45 19816 1 . GLU 46 46 19816 1 . LEU 47 47 19816 1 . MET 48 48 19816 1 . LYS 49 49 19816 1 . ASP 50 50 19816 1 . GLY 51 51 19816 1 . ASP 52 52 19816 1 . LYS 53 53 19816 1 . ASN 54 54 19816 1 . ASN 55 55 19816 1 . ASP 56 56 19816 1 . GLY 57 57 19816 1 . ARG 58 58 19816 1 . ILE 59 59 19816 1 . ASP 60 60 19816 1 . TYR 61 61 19816 1 . ASP 62 62 19816 1 . GLU 63 63 19816 1 . PHE 64 64 19816 1 . LEU 65 65 19816 1 . GLU 66 66 19816 1 . PHE 67 67 19816 1 . MET 68 68 19816 1 . LYS 69 69 19816 1 . GLY 70 70 19816 1 . VAL 71 71 19816 1 . GLU 72 72 19816 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 19816 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 19816 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 19816 2 CA 'Three letter code' 19816 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 19816 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19816 _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 . . . . . . . . . . . . . . . . . . . . . 19816 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 19816 _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 . . . . . . . . . . . . . . . . BL21(DE3)pLysS . . . . . . 19816 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 19816 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 19816 CA [Ca++] SMILES CACTVS 3.341 19816 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 19816 CA [Ca+2] SMILES ACDLabs 10.04 19816 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 19816 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19816 CA InChI=1S/Ca/q+2 InChI InChI 1.03 19816 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 19816 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19816 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 CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19816 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19816 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cCTnC '[U-95% 13C; U-95% 15N]' . . 1 $cCTnC . . 0.5 . . mM . . . . 19816 1 2 Calcium 'natural abundance' . . 2 $entity_CA . . 2 . . mM . . . . 19816 1 3 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 19816 1 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19816 1 5 'sodium azide' 'natural abundance' . . . . . . 5 . . mM . . . . 19816 1 6 imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 19816 1 7 'troponin I(34-71)' 'natural abundance' . . . . . . 1.2 . . mM . . . . 19816 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19816 1 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19816 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19816 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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-95% 13C; U-95% 15N]' . . 1 $cCTnC . . 0.5 . . mM . . . . 19816 2 2 Calcium 'natural abundance' . . 2 $entity_CA . . 2 . . mM . . . . 19816 2 3 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 19816 2 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19816 2 5 'sodium azide' 'natural abundance' . . . . . . 5 . . mM . . . . 19816 2 6 imidazole 'natural abundance' . . . . . . 0.5 . . mM . . . . 19816 2 7 'troponin I(34-71)' 'natural abundance' . . . . . . 1.2 . . mM . . . . 19816 2 8 imidazole [U-2H] . . . . . . 9.5 . . mM . . . . 19816 2 9 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19816 2 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 19816 _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 temperature 273 . K 19816 1 pH 6.7 . pH 19816 1 pressure 1 . atm 19816 1 'ionic strength' 0.12 . M 19816 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19816 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19816 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19816 1 'geometry optimization' 19816 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 19816 _Software.ID 2 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19816 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19816 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19816 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19816 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19816 3 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 19816 _Software.ID 4 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 19816 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 19816 4 'chemical shift assignment' 19816 4 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 19816 _Software.ID 5 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 19816 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19816 5 'data analysis' 19816 5 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19816 _Software.ID 6 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19816 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19816 6 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19816 _Software.ID 7 _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' . . 19816 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19816 7 'geometry optimization' 19816 7 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19816 _Software.ID 8 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 19816 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19816 8 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 19816 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19816 _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_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19816 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 19816 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 500 . . . 19816 1 2 spectrometer_2 Varian Unity . 600 . . . 19816 1 3 spectrometer_3 Varian INOVA . 800 . . . 19816 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 19816 _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 . . . . . . . . . . . . . . . . . . . . . 19816 1 2 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19816 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19816 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19816 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19816 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19816 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19816 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19816 1 9 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19816 1 10 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19816 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19816 1 12 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19816 1 13 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19816 1 14 '2D 13C,15N Filtered NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19816 1 15 '2D 13C,15N Filtered TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19816 1 16 '3D 13C Edited, Filtered NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19816 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 19816 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 19816 1 C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.25144953 . . . . . . . . . 19816 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 19816 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 19816 _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 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.5 _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' . . . 19816 1 2 '2D DQF-COSY' . . . 19816 1 4 '3D CBCA(CO)NH' . . . 19816 1 5 '3D C(CO)NH' . . . 19816 1 6 '3D HNCACB' . . . 19816 1 7 '3D H(CCO)NH' . . . 19816 1 8 '3D HCCH-TOCSY' . . . 19816 1 9 '3D HNHA' . . . 19816 1 10 '3D HNHB' . . . 19816 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 2.1190 0.05 . 1 . . . C 90 MET HE1 . 19816 1 2 . 1 1 1 1 MET HE2 H 1 2.1190 0.05 . 1 . . . C 90 MET HE2 . 19816 1 3 . 1 1 1 1 MET HE3 H 1 2.1190 0.05 . 1 . . . C 90 MET HE3 . 19816 1 4 . 1 1 1 1 MET CE C 13 16.8520 0.30 . 1 . . . C 90 MET CE . 19816 1 5 . 1 1 2 2 GLY HA2 H 1 4.0230 0.05 . 2 . . . C 91 GLY HA2 . 19816 1 6 . 1 1 2 2 GLY CA C 13 44.7760 0.30 . 1 . . . C 91 GLY CA . 19816 1 7 . 1 1 3 3 LYS H H 1 8.5630 0.05 . 1 . . . C 92 LYS H . 19816 1 8 . 1 1 3 3 LYS HA H 1 4.4490 0.05 . 1 . . . C 92 LYS HA . 19816 1 9 . 1 1 3 3 LYS HB3 H 1 1.7820 0.05 . 2 . . . C 92 LYS HB3 . 19816 1 10 . 1 1 3 3 LYS HD3 H 1 1.5790 0.05 . 2 . . . C 92 LYS HD3 . 19816 1 11 . 1 1 3 3 LYS HE3 H 1 2.9850 0.05 . 2 . . . C 92 LYS HE3 . 19816 1 12 . 1 1 3 3 LYS CA C 13 56.0290 0.30 . 1 . . . C 92 LYS CA . 19816 1 13 . 1 1 3 3 LYS CB C 13 33.6250 0.30 . 1 . . . C 92 LYS CB . 19816 1 14 . 1 1 3 3 LYS CG C 13 25.0820 0.30 . 1 . . . C 92 LYS CG . 19816 1 15 . 1 1 3 3 LYS CD C 13 28.9160 0.30 . 1 . . . C 92 LYS CD . 19816 1 16 . 1 1 3 3 LYS CE C 13 42.5240 0.30 . 1 . . . C 92 LYS CE . 19816 1 17 . 1 1 3 3 LYS N N 15 120.9540 0.50 . 1 . . . C 92 LYS N . 19816 1 18 . 1 1 4 4 SER H H 1 8.8000 0.05 . 1 . . . C 93 SER H . 19816 1 19 . 1 1 4 4 SER HA H 1 4.4790 0.05 . 1 . . . C 93 SER HA . 19816 1 20 . 1 1 4 4 SER HB2 H 1 4.2740 0.05 . 2 . . . C 93 SER HB2 . 19816 1 21 . 1 1 4 4 SER HB3 H 1 4.0400 0.05 . 2 . . . C 93 SER HB3 . 19816 1 22 . 1 1 4 4 SER CA C 13 58.2200 0.30 . 1 . . . C 93 SER CA . 19816 1 23 . 1 1 4 4 SER CB C 13 64.7230 0.30 . 1 . . . C 93 SER CB . 19816 1 24 . 1 1 4 4 SER N N 15 117.4740 0.50 . 1 . . . C 93 SER N . 19816 1 25 . 1 1 5 5 GLU H H 1 8.8650 0.05 . 1 . . . C 94 GLU H . 19816 1 26 . 1 1 5 5 GLU HA H 1 4.0540 0.05 . 1 . . . C 94 GLU HA . 19816 1 27 . 1 1 5 5 GLU HB3 H 1 2.0810 0.05 . 2 . . . C 94 GLU HB3 . 19816 1 28 . 1 1 5 5 GLU HG3 H 1 2.3800 0.05 . 2 . . . C 94 GLU HG3 . 19816 1 29 . 1 1 5 5 GLU CA C 13 59.7200 0.30 . 1 . . . C 94 GLU CA . 19816 1 30 . 1 1 5 5 GLU CB C 13 29.2500 0.30 . 1 . . . C 94 GLU CB . 19816 1 31 . 1 1 5 5 GLU CG C 13 36.9660 0.30 . 1 . . . C 94 GLU CG . 19816 1 32 . 1 1 5 5 GLU N N 15 122.0760 0.50 . 1 . . . C 94 GLU N . 19816 1 33 . 1 1 6 6 GLU H H 1 8.5720 0.05 . 1 . . . C 95 GLU H . 19816 1 34 . 1 1 6 6 GLU HA H 1 4.1260 0.05 . 1 . . . C 95 GLU HA . 19816 1 35 . 1 1 6 6 GLU HB3 H 1 2.0790 0.05 . 2 . . . C 95 GLU HB3 . 19816 1 36 . 1 1 6 6 GLU HG3 H 1 2.3460 0.05 . 2 . . . C 95 GLU HG3 . 19816 1 37 . 1 1 6 6 GLU CA C 13 59.3930 0.30 . 1 . . . C 95 GLU CA . 19816 1 38 . 1 1 6 6 GLU CB C 13 29.3750 0.30 . 1 . . . C 95 GLU CB . 19816 1 39 . 1 1 6 6 GLU CG C 13 36.7240 0.30 . 1 . . . C 95 GLU CG . 19816 1 40 . 1 1 6 6 GLU N N 15 119.4420 0.50 . 1 . . . C 95 GLU N . 19816 1 41 . 1 1 7 7 GLU H H 1 8.0400 0.05 . 1 . . . C 96 GLU H . 19816 1 42 . 1 1 7 7 GLU HA H 1 4.3080 0.05 . 1 . . . C 96 GLU HA . 19816 1 43 . 1 1 7 7 GLU HG3 H 1 2.3270 0.05 . 2 . . . C 96 GLU HG3 . 19816 1 44 . 1 1 7 7 GLU CA C 13 59.0090 0.30 . 1 . . . C 96 GLU CA . 19816 1 45 . 1 1 7 7 GLU CB C 13 30.1420 0.30 . 1 . . . C 96 GLU CB . 19816 1 46 . 1 1 7 7 GLU CG C 13 37.0880 0.30 . 1 . . . C 96 GLU CG . 19816 1 47 . 1 1 7 7 GLU N N 15 120.5400 0.50 . 1 . . . C 96 GLU N . 19816 1 48 . 1 1 8 8 LEU H H 1 8.5350 0.05 . 1 . . . C 97 LEU H . 19816 1 49 . 1 1 8 8 LEU HA H 1 4.3040 0.05 . 1 . . . C 97 LEU HA . 19816 1 50 . 1 1 8 8 LEU HB2 H 1 2.1100 0.05 . 2 . . . C 97 LEU HB2 . 19816 1 51 . 1 1 8 8 LEU HB3 H 1 1.5730 0.05 . 2 . . . C 97 LEU HB3 . 19816 1 52 . 1 1 8 8 LEU HG H 1 1.8360 0.05 . 1 . . . C 97 LEU HG . 19816 1 53 . 1 1 8 8 LEU HD11 H 1 0.8680 0.05 . 2 . . . C 97 LEU HD11 . 19816 1 54 . 1 1 8 8 LEU HD12 H 1 0.8680 0.05 . 2 . . . C 97 LEU HD12 . 19816 1 55 . 1 1 8 8 LEU HD13 H 1 0.8680 0.05 . 2 . . . C 97 LEU HD13 . 19816 1 56 . 1 1 8 8 LEU HD21 H 1 0.8410 0.05 . 2 . . . C 97 LEU HD21 . 19816 1 57 . 1 1 8 8 LEU HD22 H 1 0.8410 0.05 . 2 . . . C 97 LEU HD22 . 19816 1 58 . 1 1 8 8 LEU HD23 H 1 0.8410 0.05 . 2 . . . C 97 LEU HD23 . 19816 1 59 . 1 1 8 8 LEU CA C 13 58.5870 0.30 . 1 . . . C 97 LEU CA . 19816 1 60 . 1 1 8 8 LEU CB C 13 41.9920 0.30 . 1 . . . C 97 LEU CB . 19816 1 61 . 1 1 8 8 LEU CG C 13 27.6230 0.30 . 1 . . . C 97 LEU CG . 19816 1 62 . 1 1 8 8 LEU CD1 C 13 23.3840 0.30 . 2 . . . C 97 LEU CD1 . 19816 1 63 . 1 1 8 8 LEU CD2 C 13 26.0930 0.30 . 2 . . . C 97 LEU CD2 . 19816 1 64 . 1 1 8 8 LEU N N 15 119.5930 0.50 . 1 . . . C 97 LEU N . 19816 1 65 . 1 1 9 9 SER H H 1 8.6090 0.05 . 1 . . . C 98 SER H . 19816 1 66 . 1 1 9 9 SER HA H 1 4.2980 0.05 . 1 . . . C 98 SER HA . 19816 1 67 . 1 1 9 9 SER HB3 H 1 4.0710 0.05 . 2 . . . C 98 SER HB3 . 19816 1 68 . 1 1 9 9 SER CA C 13 62.0490 0.30 . 1 . . . C 98 SER CA . 19816 1 69 . 1 1 9 9 SER CB C 13 62.3370 0.30 . 1 . . . C 98 SER CB . 19816 1 70 . 1 1 9 9 SER N N 15 115.7450 0.50 . 1 . . . C 98 SER N . 19816 1 71 . 1 1 10 10 ASP H H 1 7.5700 0.05 . 1 . . . C 99 ASP H . 19816 1 72 . 1 1 10 10 ASP HA H 1 4.7110 0.05 . 1 . . . C 99 ASP HA . 19816 1 73 . 1 1 10 10 ASP HB2 H 1 2.8390 0.05 . 2 . . . C 99 ASP HB2 . 19816 1 74 . 1 1 10 10 ASP HB3 H 1 2.3960 0.05 . 2 . . . C 99 ASP HB3 . 19816 1 75 . 1 1 10 10 ASP CA C 13 57.4020 0.30 . 1 . . . C 99 ASP CA . 19816 1 76 . 1 1 10 10 ASP CB C 13 41.3130 0.30 . 1 . . . C 99 ASP CB . 19816 1 77 . 1 1 10 10 ASP N N 15 121.7110 0.50 . 1 . . . C 99 ASP N . 19816 1 78 . 1 1 11 11 LEU H H 1 8.1630 0.05 . 1 . . . C 100 LEU H . 19816 1 79 . 1 1 11 11 LEU HA H 1 4.1580 0.05 . 1 . . . C 100 LEU HA . 19816 1 80 . 1 1 11 11 LEU HB3 H 1 2.3060 0.05 . 2 . . . C 100 LEU HB3 . 19816 1 81 . 1 1 11 11 LEU HG H 1 1.6230 0.05 . 1 . . . C 100 LEU HG . 19816 1 82 . 1 1 11 11 LEU HD11 H 1 0.9740 0.05 . 2 . . . C 100 LEU HD11 . 19816 1 83 . 1 1 11 11 LEU HD12 H 1 0.9740 0.05 . 2 . . . C 100 LEU HD12 . 19816 1 84 . 1 1 11 11 LEU HD13 H 1 0.9740 0.05 . 2 . . . C 100 LEU HD13 . 19816 1 85 . 1 1 11 11 LEU HD21 H 1 1.0910 0.05 . 2 . . . C 100 LEU HD21 . 19816 1 86 . 1 1 11 11 LEU HD22 H 1 1.0910 0.05 . 2 . . . C 100 LEU HD22 . 19816 1 87 . 1 1 11 11 LEU HD23 H 1 1.0910 0.05 . 2 . . . C 100 LEU HD23 . 19816 1 88 . 1 1 11 11 LEU CA C 13 58.2550 0.30 . 1 . . . C 100 LEU CA . 19816 1 89 . 1 1 11 11 LEU CB C 13 41.4450 0.30 . 1 . . . C 100 LEU CB . 19816 1 90 . 1 1 11 11 LEU CG C 13 26.5520 0.30 . 1 . . . C 100 LEU CG . 19816 1 91 . 1 1 11 11 LEU CD1 C 13 23.6160 0.30 . 2 . . . C 100 LEU CD1 . 19816 1 92 . 1 1 11 11 LEU CD2 C 13 26.3970 0.30 . 2 . . . C 100 LEU CD2 . 19816 1 93 . 1 1 11 11 LEU N N 15 118.0890 0.50 . 1 . . . C 100 LEU N . 19816 1 94 . 1 1 12 12 PHE H H 1 8.7570 0.05 . 1 . . . C 101 PHE H . 19816 1 95 . 1 1 12 12 PHE HA H 1 3.6770 0.05 . 1 . . . C 101 PHE HA . 19816 1 96 . 1 1 12 12 PHE HB2 H 1 3.1710 0.05 . 2 . . . C 101 PHE HB2 . 19816 1 97 . 1 1 12 12 PHE HB3 H 1 2.8930 0.05 . 2 . . . C 101 PHE HB3 . 19816 1 98 . 1 1 12 12 PHE HD1 H 1 6.3930 0.05 . 3 . . . C 101 PHE HD1 . 19816 1 99 . 1 1 12 12 PHE HD2 H 1 6.4050 0.05 . 3 . . . C 101 PHE HD2 . 19816 1 100 . 1 1 12 12 PHE HE2 H 1 6.9620 0.05 . 3 . . . C 101 PHE HE2 . 19816 1 101 . 1 1 12 12 PHE CA C 13 62.2340 0.30 . 1 . . . C 101 PHE CA . 19816 1 102 . 1 1 12 12 PHE CB C 13 39.2500 0.30 . 1 . . . C 101 PHE CB . 19816 1 103 . 1 1 12 12 PHE N N 15 120.4620 0.50 . 1 . . . C 101 PHE N . 19816 1 104 . 1 1 13 13 ARG H H 1 7.4840 0.05 . 1 . . . C 102 ARG H . 19816 1 105 . 1 1 13 13 ARG HA H 1 3.9970 0.05 . 1 . . . C 102 ARG HA . 19816 1 106 . 1 1 13 13 ARG HB3 H 1 2.0500 0.05 . 2 . . . C 102 ARG HB3 . 19816 1 107 . 1 1 13 13 ARG HG3 H 1 1.7050 0.05 . 2 . . . C 102 ARG HG3 . 19816 1 108 . 1 1 13 13 ARG HD3 H 1 3.3300 0.05 . 2 . . . C 102 ARG HD3 . 19816 1 109 . 1 1 13 13 ARG CA C 13 59.1400 0.30 . 1 . . . C 102 ARG CA . 19816 1 110 . 1 1 13 13 ARG CB C 13 30.3820 0.30 . 1 . . . C 102 ARG CB . 19816 1 111 . 1 1 13 13 ARG CG C 13 28.6950 0.30 . 1 . . . C 102 ARG CG . 19816 1 112 . 1 1 13 13 ARG CD C 13 43.4360 0.30 . 1 . . . C 102 ARG CD . 19816 1 113 . 1 1 13 13 ARG N N 15 115.5130 0.50 . 1 . . . C 102 ARG N . 19816 1 114 . 1 1 14 14 MET H H 1 7.6090 0.05 . 1 . . . C 103 MET H . 19816 1 115 . 1 1 14 14 MET HA H 1 4.3740 0.05 . 1 . . . C 103 MET HA . 19816 1 116 . 1 1 14 14 MET HB2 H 1 2.6770 0.05 . 2 . . . C 103 MET HB2 . 19816 1 117 . 1 1 14 14 MET HB3 H 1 2.4140 0.05 . 2 . . . C 103 MET HB3 . 19816 1 118 . 1 1 14 14 MET HG3 H 1 3.2080 0.05 . 2 . . . C 103 MET HG3 . 19816 1 119 . 1 1 14 14 MET HE1 H 1 1.9060 0.05 . 1 . . . C 103 MET HE1 . 19816 1 120 . 1 1 14 14 MET HE2 H 1 1.9060 0.05 . 1 . . . C 103 MET HE2 . 19816 1 121 . 1 1 14 14 MET HE3 H 1 1.9060 0.05 . 1 . . . C 103 MET HE3 . 19816 1 122 . 1 1 14 14 MET CA C 13 55.9300 0.30 . 1 . . . C 103 MET CA . 19816 1 123 . 1 1 14 14 MET CB C 13 34.1250 0.30 . 1 . . . C 103 MET CB . 19816 1 124 . 1 1 14 14 MET CG C 13 32.5540 0.30 . 1 . . . C 103 MET CG . 19816 1 125 . 1 1 14 14 MET CE C 13 16.8090 0.30 . 1 . . . C 103 MET CE . 19816 1 126 . 1 1 14 14 MET N N 15 114.2240 0.50 . 1 . . . C 103 MET N . 19816 1 127 . 1 1 15 15 PHE H H 1 7.3770 0.05 . 1 . . . C 104 PHE H . 19816 1 128 . 1 1 15 15 PHE HA H 1 4.2850 0.05 . 1 . . . C 104 PHE HA . 19816 1 129 . 1 1 15 15 PHE HB2 H 1 2.8110 0.05 . 2 . . . C 104 PHE HB2 . 19816 1 130 . 1 1 15 15 PHE HB3 H 1 2.5600 0.05 . 2 . . . C 104 PHE HB3 . 19816 1 131 . 1 1 15 15 PHE CA C 13 59.4180 0.30 . 1 . . . C 104 PHE CA . 19816 1 132 . 1 1 15 15 PHE CB C 13 41.6790 0.30 . 1 . . . C 104 PHE CB . 19816 1 133 . 1 1 15 15 PHE N N 15 115.0690 0.50 . 1 . . . C 104 PHE N . 19816 1 134 . 1 1 16 16 ASP H H 1 7.2890 0.05 . 1 . . . C 105 ASP H . 19816 1 135 . 1 1 16 16 ASP HA H 1 4.4350 0.05 . 1 . . . C 105 ASP HA . 19816 1 136 . 1 1 16 16 ASP HB3 H 1 1.4500 0.05 . 2 . . . C 105 ASP HB3 . 19816 1 137 . 1 1 16 16 ASP CA C 13 52.2740 0.30 . 1 . . . C 105 ASP CA . 19816 1 138 . 1 1 16 16 ASP CB C 13 38.8930 0.30 . 1 . . . C 105 ASP CB . 19816 1 139 . 1 1 16 16 ASP N N 15 116.7340 0.50 . 1 . . . C 105 ASP N . 19816 1 140 . 1 1 17 17 LYS H H 1 7.5040 0.05 . 1 . . . C 106 LYS H . 19816 1 141 . 1 1 17 17 LYS HA H 1 4.0390 0.05 . 1 . . . C 106 LYS HA . 19816 1 142 . 1 1 17 17 LYS HB3 H 1 1.8980 0.05 . 2 . . . C 106 LYS HB3 . 19816 1 143 . 1 1 17 17 LYS HG2 H 1 1.5710 0.05 . 2 . . . C 106 LYS HG2 . 19816 1 144 . 1 1 17 17 LYS HG3 H 1 1.4780 0.05 . 2 . . . C 106 LYS HG3 . 19816 1 145 . 1 1 17 17 LYS HD3 H 1 1.6320 0.05 . 2 . . . C 106 LYS HD3 . 19816 1 146 . 1 1 17 17 LYS HE3 H 1 3.0480 0.05 . 2 . . . C 106 LYS HE3 . 19816 1 147 . 1 1 17 17 LYS CA C 13 58.2950 0.30 . 1 . . . C 106 LYS CA . 19816 1 148 . 1 1 17 17 LYS CB C 13 32.9620 0.30 . 1 . . . C 106 LYS CB . 19816 1 149 . 1 1 17 17 LYS CG C 13 25.0370 0.30 . 1 . . . C 106 LYS CG . 19816 1 150 . 1 1 17 17 LYS CD C 13 28.3570 0.30 . 1 . . . C 106 LYS CD . 19816 1 151 . 1 1 17 17 LYS CE C 13 42.7300 0.30 . 1 . . . C 106 LYS CE . 19816 1 152 . 1 1 17 17 LYS N N 15 124.2540 0.50 . 1 . . . C 106 LYS N . 19816 1 153 . 1 1 18 18 ASN H H 1 8.0180 0.05 . 1 . . . C 107 ASN H . 19816 1 154 . 1 1 18 18 ASN HA H 1 4.7400 0.05 . 1 . . . C 107 ASN HA . 19816 1 155 . 1 1 18 18 ASN HB2 H 1 3.3100 0.05 . 2 . . . C 107 ASN HB2 . 19816 1 156 . 1 1 18 18 ASN HB3 H 1 2.8760 0.05 . 2 . . . C 107 ASN HB3 . 19816 1 157 . 1 1 18 18 ASN CA C 13 51.7070 0.30 . 1 . . . C 107 ASN CA . 19816 1 158 . 1 1 18 18 ASN CB C 13 36.9150 0.30 . 1 . . . C 107 ASN CB . 19816 1 159 . 1 1 18 18 ASN N N 15 113.6290 0.50 . 1 . . . C 107 ASN N . 19816 1 160 . 1 1 19 19 ALA H H 1 7.8210 0.05 . 1 . . . C 108 ALA H . 19816 1 161 . 1 1 19 19 ALA HA H 1 4.1010 0.05 . 1 . . . C 108 ALA HA . 19816 1 162 . 1 1 19 19 ALA HB1 H 1 1.3840 0.05 . 1 . . . C 108 ALA HB1 . 19816 1 163 . 1 1 19 19 ALA HB2 H 1 1.3840 0.05 . 1 . . . C 108 ALA HB2 . 19816 1 164 . 1 1 19 19 ALA HB3 H 1 1.3840 0.05 . 1 . . . C 108 ALA HB3 . 19816 1 165 . 1 1 19 19 ALA CA C 13 54.1950 0.30 . 1 . . . C 108 ALA CA . 19816 1 166 . 1 1 19 19 ALA CB C 13 17.0120 0.30 . 1 . . . C 108 ALA CB . 19816 1 167 . 1 1 19 19 ALA N N 15 121.3550 0.50 . 1 . . . C 108 ALA N . 19816 1 168 . 1 1 20 20 ASP H H 1 8.5360 0.05 . 1 . . . C 109 ASP H . 19816 1 169 . 1 1 20 20 ASP HA H 1 4.7080 0.05 . 1 . . . C 109 ASP HA . 19816 1 170 . 1 1 20 20 ASP HB2 H 1 3.1800 0.05 . 2 . . . C 109 ASP HB2 . 19816 1 171 . 1 1 20 20 ASP HB3 H 1 2.4450 0.05 . 2 . . . C 109 ASP HB3 . 19816 1 172 . 1 1 20 20 ASP CA C 13 53.2320 0.30 . 1 . . . C 109 ASP CA . 19816 1 173 . 1 1 20 20 ASP CB C 13 40.9160 0.30 . 1 . . . C 109 ASP CB . 19816 1 174 . 1 1 20 20 ASP N N 15 118.3730 0.50 . 1 . . . C 109 ASP N . 19816 1 175 . 1 1 21 21 GLY H H 1 10.4030 0.05 . 1 . . . C 110 GLY H . 19816 1 176 . 1 1 21 21 GLY HA2 H 1 4.0640 0.05 . 2 . . . C 110 GLY HA2 . 19816 1 177 . 1 1 21 21 GLY HA3 H 1 3.4540 0.05 . 2 . . . C 110 GLY HA3 . 19816 1 178 . 1 1 21 21 GLY CA C 13 44.9980 0.30 . 1 . . . C 110 GLY CA . 19816 1 179 . 1 1 21 21 GLY N N 15 112.1850 0.50 . 1 . . . C 110 GLY N . 19816 1 180 . 1 1 22 22 TYR H H 1 8.0140 0.05 . 1 . . . C 111 TYR H . 19816 1 181 . 1 1 22 22 TYR HA H 1 5.1850 0.05 . 1 . . . C 111 TYR HA . 19816 1 182 . 1 1 22 22 TYR HB2 H 1 2.7210 0.05 . 2 . . . C 111 TYR HB2 . 19816 1 183 . 1 1 22 22 TYR HB3 H 1 2.5700 0.05 . 2 . . . C 111 TYR HB3 . 19816 1 184 . 1 1 22 22 TYR HD2 H 1 6.7260 0.05 . 3 . . . C 111 TYR HD2 . 19816 1 185 . 1 1 22 22 TYR CA C 13 56.1060 0.30 . 1 . . . C 111 TYR CA . 19816 1 186 . 1 1 22 22 TYR CB C 13 43.0800 0.30 . 1 . . . C 111 TYR CB . 19816 1 187 . 1 1 22 22 TYR N N 15 115.6300 0.50 . 1 . . . C 111 TYR N . 19816 1 188 . 1 1 23 23 ILE H H 1 9.8430 0.05 . 1 . . . C 112 ILE H . 19816 1 189 . 1 1 23 23 ILE HA H 1 4.7670 0.05 . 1 . . . C 112 ILE HA . 19816 1 190 . 1 1 23 23 ILE HB H 1 1.8700 0.05 . 1 . . . C 112 ILE HB . 19816 1 191 . 1 1 23 23 ILE HG13 H 1 0.2790 0.05 . 2 . . . C 112 ILE HG13 . 19816 1 192 . 1 1 23 23 ILE HG21 H 1 0.9470 0.05 . 1 . . . C 112 ILE HG21 . 19816 1 193 . 1 1 23 23 ILE HG22 H 1 0.9470 0.05 . 1 . . . C 112 ILE HG22 . 19816 1 194 . 1 1 23 23 ILE HG23 H 1 0.9470 0.05 . 1 . . . C 112 ILE HG23 . 19816 1 195 . 1 1 23 23 ILE HD11 H 1 0.2630 0.05 . 1 . . . C 112 ILE HD11 . 19816 1 196 . 1 1 23 23 ILE HD12 H 1 0.2630 0.05 . 1 . . . C 112 ILE HD12 . 19816 1 197 . 1 1 23 23 ILE HD13 H 1 0.2630 0.05 . 1 . . . C 112 ILE HD13 . 19816 1 198 . 1 1 23 23 ILE CA C 13 60.5810 0.30 . 1 . . . C 112 ILE CA . 19816 1 199 . 1 1 23 23 ILE CB C 13 38.8440 0.30 . 1 . . . C 112 ILE CB . 19816 1 200 . 1 1 23 23 ILE CG1 C 13 26.9350 0.30 . 1 . . . C 112 ILE CG1 . 19816 1 201 . 1 1 23 23 ILE CG2 C 13 17.2860 0.30 . 1 . . . C 112 ILE CG2 . 19816 1 202 . 1 1 23 23 ILE CD1 C 13 15.4630 0.30 . 1 . . . C 112 ILE CD1 . 19816 1 203 . 1 1 23 23 ILE N N 15 125.6310 0.50 . 1 . . . C 112 ILE N . 19816 1 204 . 1 1 24 24 ASP H H 1 9.0410 0.05 . 1 . . . C 113 ASP H . 19816 1 205 . 1 1 24 24 ASP HA H 1 4.9710 0.05 . 1 . . . C 113 ASP HA . 19816 1 206 . 1 1 24 24 ASP HB2 H 1 3.3610 0.05 . 2 . . . C 113 ASP HB2 . 19816 1 207 . 1 1 24 24 ASP HB3 H 1 2.4930 0.05 . 2 . . . C 113 ASP HB3 . 19816 1 208 . 1 1 24 24 ASP CA C 13 51.9380 0.30 . 1 . . . C 113 ASP CA . 19816 1 209 . 1 1 24 24 ASP CB C 13 42.1850 0.30 . 1 . . . C 113 ASP CB . 19816 1 210 . 1 1 24 24 ASP N N 15 128.2850 0.50 . 1 . . . C 113 ASP N . 19816 1 211 . 1 1 25 25 LEU H H 1 8.5370 0.05 . 1 . . . C 114 LEU H . 19816 1 212 . 1 1 25 25 LEU HA H 1 3.9990 0.05 . 1 . . . C 114 LEU HA . 19816 1 213 . 1 1 25 25 LEU HG H 1 1.6790 0.05 . 1 . . . C 114 LEU HG . 19816 1 214 . 1 1 25 25 LEU HD11 H 1 0.9360 0.05 . 2 . . . C 114 LEU HD11 . 19816 1 215 . 1 1 25 25 LEU HD12 H 1 0.9360 0.05 . 2 . . . C 114 LEU HD12 . 19816 1 216 . 1 1 25 25 LEU HD13 H 1 0.9360 0.05 . 2 . . . C 114 LEU HD13 . 19816 1 217 . 1 1 25 25 LEU HD21 H 1 0.9750 0.05 . 2 . . . C 114 LEU HD21 . 19816 1 218 . 1 1 25 25 LEU HD22 H 1 0.9750 0.05 . 2 . . . C 114 LEU HD22 . 19816 1 219 . 1 1 25 25 LEU HD23 H 1 0.9750 0.05 . 2 . . . C 114 LEU HD23 . 19816 1 220 . 1 1 25 25 LEU CA C 13 58.8870 0.30 . 1 . . . C 114 LEU CA . 19816 1 221 . 1 1 25 25 LEU CB C 13 42.6870 0.30 . 1 . . . C 114 LEU CB . 19816 1 222 . 1 1 25 25 LEU CG C 13 27.2870 0.30 . 1 . . . C 114 LEU CG . 19816 1 223 . 1 1 25 25 LEU CD1 C 13 25.3840 0.30 . 2 . . . C 114 LEU CD1 . 19816 1 224 . 1 1 25 25 LEU CD2 C 13 24.5240 0.30 . 2 . . . C 114 LEU CD2 . 19816 1 225 . 1 1 25 25 LEU N N 15 118.6960 0.50 . 1 . . . C 114 LEU N . 19816 1 226 . 1 1 26 26 ASP H H 1 7.9230 0.05 . 1 . . . C 115 ASP H . 19816 1 227 . 1 1 26 26 ASP HA H 1 4.3920 0.05 . 1 . . . C 115 ASP HA . 19816 1 228 . 1 1 26 26 ASP HB2 H 1 2.8050 0.05 . 2 . . . C 115 ASP HB2 . 19816 1 229 . 1 1 26 26 ASP HB3 H 1 2.6570 0.05 . 2 . . . C 115 ASP HB3 . 19816 1 230 . 1 1 26 26 ASP CA C 13 57.9080 0.30 . 1 . . . C 115 ASP CA . 19816 1 231 . 1 1 26 26 ASP CB C 13 40.6280 0.30 . 1 . . . C 115 ASP CB . 19816 1 232 . 1 1 26 26 ASP N N 15 118.2680 0.50 . 1 . . . C 115 ASP N . 19816 1 233 . 1 1 27 27 GLU H H 1 8.6690 0.05 . 1 . . . C 116 GLU H . 19816 1 234 . 1 1 27 27 GLU HA H 1 4.0120 0.05 . 1 . . . C 116 GLU HA . 19816 1 235 . 1 1 27 27 GLU HB3 H 1 2.2540 0.05 . 2 . . . C 116 GLU HB3 . 19816 1 236 . 1 1 27 27 GLU HG3 H 1 2.8670 0.05 . 2 . . . C 116 GLU HG3 . 19816 1 237 . 1 1 27 27 GLU CA C 13 59.1920 0.30 . 1 . . . C 116 GLU CA . 19816 1 238 . 1 1 27 27 GLU CB C 13 29.4450 0.30 . 1 . . . C 116 GLU CB . 19816 1 239 . 1 1 27 27 GLU CG C 13 37.8020 0.30 . 1 . . . C 116 GLU CG . 19816 1 240 . 1 1 27 27 GLU N N 15 121.3430 0.50 . 1 . . . C 116 GLU N . 19816 1 241 . 1 1 28 28 LEU H H 1 8.6250 0.05 . 1 . . . C 117 LEU H . 19816 1 242 . 1 1 28 28 LEU HA H 1 4.1160 0.05 . 1 . . . C 117 LEU HA . 19816 1 243 . 1 1 28 28 LEU HB2 H 1 2.0880 0.05 . 2 . . . C 117 LEU HB2 . 19816 1 244 . 1 1 28 28 LEU HB3 H 1 1.7800 0.05 . 2 . . . C 117 LEU HB3 . 19816 1 245 . 1 1 28 28 LEU HG H 1 1.4920 0.05 . 1 . . . C 117 LEU HG . 19816 1 246 . 1 1 28 28 LEU HD11 H 1 0.9790 0.05 . 2 . . . C 117 LEU HD11 . 19816 1 247 . 1 1 28 28 LEU HD12 H 1 0.9790 0.05 . 2 . . . C 117 LEU HD12 . 19816 1 248 . 1 1 28 28 LEU HD13 H 1 0.9790 0.05 . 2 . . . C 117 LEU HD13 . 19816 1 249 . 1 1 28 28 LEU HD21 H 1 1.0330 0.05 . 2 . . . C 117 LEU HD21 . 19816 1 250 . 1 1 28 28 LEU HD22 H 1 1.0330 0.05 . 2 . . . C 117 LEU HD22 . 19816 1 251 . 1 1 28 28 LEU HD23 H 1 1.0330 0.05 . 2 . . . C 117 LEU HD23 . 19816 1 252 . 1 1 28 28 LEU CA C 13 58.5000 0.30 . 1 . . . C 117 LEU CA . 19816 1 253 . 1 1 28 28 LEU CB C 13 42.0860 0.30 . 1 . . . C 117 LEU CB . 19816 1 254 . 1 1 28 28 LEU CD1 C 13 26.3470 0.30 . 2 . . . C 117 LEU CD1 . 19816 1 255 . 1 1 28 28 LEU CD2 C 13 23.2020 0.30 . 2 . . . C 117 LEU CD2 . 19816 1 256 . 1 1 28 28 LEU N N 15 121.2330 0.50 . 1 . . . C 117 LEU N . 19816 1 257 . 1 1 29 29 LYS H H 1 8.6120 0.05 . 1 . . . C 118 LYS H . 19816 1 258 . 1 1 29 29 LYS HA H 1 3.8330 0.05 . 1 . . . C 118 LYS HA . 19816 1 259 . 1 1 29 29 LYS HB3 H 1 2.0550 0.05 . 2 . . . C 118 LYS HB3 . 19816 1 260 . 1 1 29 29 LYS HG3 H 1 1.3170 0.05 . 2 . . . C 118 LYS HG3 . 19816 1 261 . 1 1 29 29 LYS HD3 H 1 1.7410 0.05 . 2 . . . C 118 LYS HD3 . 19816 1 262 . 1 1 29 29 LYS HE3 H 1 2.9490 0.05 . 2 . . . C 118 LYS HE3 . 19816 1 263 . 1 1 29 29 LYS CA C 13 61.2850 0.30 . 1 . . . C 118 LYS CA . 19816 1 264 . 1 1 29 29 LYS CB C 13 32.5410 0.30 . 1 . . . C 118 LYS CB . 19816 1 265 . 1 1 29 29 LYS CG C 13 25.9630 0.30 . 1 . . . C 118 LYS CG . 19816 1 266 . 1 1 29 29 LYS CD C 13 29.8400 0.30 . 1 . . . C 118 LYS CD . 19816 1 267 . 1 1 29 29 LYS CE C 13 42.0200 0.30 . 1 . . . C 118 LYS CE . 19816 1 268 . 1 1 29 29 LYS N N 15 118.7730 0.50 . 1 . . . C 118 LYS N . 19816 1 269 . 1 1 30 30 ILE H H 1 8.1800 0.05 . 1 . . . C 119 ILE H . 19816 1 270 . 1 1 30 30 ILE HA H 1 3.8170 0.05 . 1 . . . C 119 ILE HA . 19816 1 271 . 1 1 30 30 ILE HB H 1 1.9250 0.05 . 1 . . . C 119 ILE HB . 19816 1 272 . 1 1 30 30 ILE HG12 H 1 1.6630 0.05 . 2 . . . C 119 ILE HG12 . 19816 1 273 . 1 1 30 30 ILE HG13 H 1 1.2300 0.05 . 2 . . . C 119 ILE HG13 . 19816 1 274 . 1 1 30 30 ILE HG21 H 1 0.9480 0.05 . 1 . . . C 119 ILE HG21 . 19816 1 275 . 1 1 30 30 ILE HG22 H 1 0.9480 0.05 . 1 . . . C 119 ILE HG22 . 19816 1 276 . 1 1 30 30 ILE HG23 H 1 0.9480 0.05 . 1 . . . C 119 ILE HG23 . 19816 1 277 . 1 1 30 30 ILE HD11 H 1 0.8820 0.05 . 1 . . . C 119 ILE HD11 . 19816 1 278 . 1 1 30 30 ILE HD12 H 1 0.8820 0.05 . 1 . . . C 119 ILE HD12 . 19816 1 279 . 1 1 30 30 ILE HD13 H 1 0.8820 0.05 . 1 . . . C 119 ILE HD13 . 19816 1 280 . 1 1 30 30 ILE CA C 13 64.9900 0.30 . 1 . . . C 119 ILE CA . 19816 1 281 . 1 1 30 30 ILE CB C 13 38.3510 0.30 . 1 . . . C 119 ILE CB . 19816 1 282 . 1 1 30 30 ILE CG1 C 13 29.4500 0.30 . 1 . . . C 119 ILE CG1 . 19816 1 283 . 1 1 30 30 ILE CG2 C 13 17.3400 0.30 . 1 . . . C 119 ILE CG2 . 19816 1 284 . 1 1 30 30 ILE CD1 C 13 13.4130 0.30 . 1 . . . C 119 ILE CD1 . 19816 1 285 . 1 1 30 30 ILE N N 15 119.3630 0.50 . 1 . . . C 119 ILE N . 19816 1 286 . 1 1 31 31 MET H H 1 7.5160 0.05 . 1 . . . C 120 MET H . 19816 1 287 . 1 1 31 31 MET HA H 1 4.2350 0.05 . 1 . . . C 120 MET HA . 19816 1 288 . 1 1 31 31 MET HB2 H 1 2.4580 0.05 . 2 . . . C 120 MET HB2 . 19816 1 289 . 1 1 31 31 MET HG2 H 1 2.1220 0.05 . 2 . . . C 120 MET HG2 . 19816 1 290 . 1 1 31 31 MET HE1 H 1 2.0120 0.05 . 1 . . . C 120 MET HE1 . 19816 1 291 . 1 1 31 31 MET HE2 H 1 2.0120 0.05 . 1 . . . C 120 MET HE2 . 19816 1 292 . 1 1 31 31 MET HE3 H 1 2.0120 0.05 . 1 . . . C 120 MET HE3 . 19816 1 293 . 1 1 31 31 MET CA C 13 57.1420 0.30 . 1 . . . C 120 MET CA . 19816 1 294 . 1 1 31 31 MET CB C 13 31.8090 0.30 . 1 . . . C 120 MET CB . 19816 1 295 . 1 1 31 31 MET CE C 13 19.9900 0.30 . 1 . . . C 120 MET CE . 19816 1 296 . 1 1 31 31 MET N N 15 119.3600 0.50 . 1 . . . C 120 MET N . 19816 1 297 . 1 1 32 32 LEU H H 1 8.5120 0.05 . 1 . . . C 121 LEU H . 19816 1 298 . 1 1 32 32 LEU HA H 1 4.0400 0.05 . 1 . . . C 121 LEU HA . 19816 1 299 . 1 1 32 32 LEU HB2 H 1 2.0860 0.05 . 2 . . . C 121 LEU HB2 . 19816 1 300 . 1 1 32 32 LEU HB3 H 1 1.4370 0.05 . 2 . . . C 121 LEU HB3 . 19816 1 301 . 1 1 32 32 LEU HG H 1 1.8590 0.05 . 1 . . . C 121 LEU HG . 19816 1 302 . 1 1 32 32 LEU HD11 H 1 0.9040 0.05 . 2 . . . C 121 LEU HD11 . 19816 1 303 . 1 1 32 32 LEU HD12 H 1 0.9040 0.05 . 2 . . . C 121 LEU HD12 . 19816 1 304 . 1 1 32 32 LEU HD13 H 1 0.9040 0.05 . 2 . . . C 121 LEU HD13 . 19816 1 305 . 1 1 32 32 LEU HD21 H 1 0.9010 0.05 . 2 . . . C 121 LEU HD21 . 19816 1 306 . 1 1 32 32 LEU HD22 H 1 0.9010 0.05 . 2 . . . C 121 LEU HD22 . 19816 1 307 . 1 1 32 32 LEU HD23 H 1 0.9010 0.05 . 2 . . . C 121 LEU HD23 . 19816 1 308 . 1 1 32 32 LEU CA C 13 57.5230 0.30 . 1 . . . C 121 LEU CA . 19816 1 309 . 1 1 32 32 LEU CB C 13 41.8380 0.30 . 1 . . . C 121 LEU CB . 19816 1 310 . 1 1 32 32 LEU CG C 13 27.1100 0.30 . 1 . . . C 121 LEU CG . 19816 1 311 . 1 1 32 32 LEU CD1 C 13 27.0360 0.30 . 2 . . . C 121 LEU CD1 . 19816 1 312 . 1 1 32 32 LEU CD2 C 13 24.0040 0.30 . 2 . . . C 121 LEU CD2 . 19816 1 313 . 1 1 32 32 LEU N N 15 117.9130 0.50 . 1 . . . C 121 LEU N . 19816 1 314 . 1 1 33 33 GLN H H 1 8.8440 0.05 . 1 . . . C 122 GLN H . 19816 1 315 . 1 1 33 33 GLN HA H 1 4.1210 0.05 . 1 . . . C 122 GLN HA . 19816 1 316 . 1 1 33 33 GLN HB3 H 1 2.1440 0.05 . 2 . . . C 122 GLN HB3 . 19816 1 317 . 1 1 33 33 GLN HG2 H 1 2.5910 0.05 . 2 . . . C 122 GLN HG2 . 19816 1 318 . 1 1 33 33 GLN HG3 H 1 2.4580 0.05 . 2 . . . C 122 GLN HG3 . 19816 1 319 . 1 1 33 33 GLN CA C 13 58.7580 0.30 . 1 . . . C 122 GLN CA . 19816 1 320 . 1 1 33 33 GLN CB C 13 28.0980 0.30 . 1 . . . C 122 GLN CB . 19816 1 321 . 1 1 33 33 GLN CG C 13 34.4300 0.30 . 1 . . . C 122 GLN CG . 19816 1 322 . 1 1 33 33 GLN N N 15 120.7160 0.50 . 1 . . . C 122 GLN N . 19816 1 323 . 1 1 34 34 ALA H H 1 7.6030 0.05 . 1 . . . C 123 ALA H . 19816 1 324 . 1 1 34 34 ALA HA H 1 4.3290 0.05 . 1 . . . C 123 ALA HA . 19816 1 325 . 1 1 34 34 ALA HB1 H 1 1.6130 0.05 . 1 . . . C 123 ALA HB1 . 19816 1 326 . 1 1 34 34 ALA HB2 H 1 1.6130 0.05 . 1 . . . C 123 ALA HB2 . 19816 1 327 . 1 1 34 34 ALA HB3 H 1 1.6130 0.05 . 1 . . . C 123 ALA HB3 . 19816 1 328 . 1 1 34 34 ALA CA C 13 53.6290 0.30 . 1 . . . C 123 ALA CA . 19816 1 329 . 1 1 34 34 ALA CB C 13 18.4500 0.30 . 1 . . . C 123 ALA CB . 19816 1 330 . 1 1 34 34 ALA N N 15 121.2420 0.50 . 1 . . . C 123 ALA N . 19816 1 331 . 1 1 35 35 THR H H 1 7.5060 0.05 . 1 . . . C 124 THR H . 19816 1 332 . 1 1 35 35 THR HA H 1 4.0590 0.05 . 1 . . . C 124 THR HA . 19816 1 333 . 1 1 35 35 THR HB H 1 4.3330 0.05 . 1 . . . C 124 THR HB . 19816 1 334 . 1 1 35 35 THR HG21 H 1 1.4480 0.05 . 1 . . . C 124 THR HG21 . 19816 1 335 . 1 1 35 35 THR HG22 H 1 1.4480 0.05 . 1 . . . C 124 THR HG22 . 19816 1 336 . 1 1 35 35 THR HG23 H 1 1.4480 0.05 . 1 . . . C 124 THR HG23 . 19816 1 337 . 1 1 35 35 THR CA C 13 64.0940 0.30 . 1 . . . C 124 THR CA . 19816 1 338 . 1 1 35 35 THR CB C 13 71.2880 0.30 . 1 . . . C 124 THR CB . 19816 1 339 . 1 1 35 35 THR CG2 C 13 21.5530 0.30 . 1 . . . C 124 THR CG2 . 19816 1 340 . 1 1 35 35 THR N N 15 106.7380 0.50 . 1 . . . C 124 THR N . 19816 1 341 . 1 1 36 36 GLY H H 1 7.6940 0.05 . 1 . . . C 125 GLY H . 19816 1 342 . 1 1 36 36 GLY HA2 H 1 4.2820 0.05 . 2 . . . C 125 GLY HA2 . 19816 1 343 . 1 1 36 36 GLY HA3 H 1 3.8180 0.05 . 2 . . . C 125 GLY HA3 . 19816 1 344 . 1 1 36 36 GLY CA C 13 45.6170 0.30 . 1 . . . C 125 GLY CA . 19816 1 345 . 1 1 36 36 GLY N N 15 108.3050 0.50 . 1 . . . C 125 GLY N . 19816 1 346 . 1 1 37 37 GLU H H 1 7.5180 0.05 . 1 . . . C 126 GLU H . 19816 1 347 . 1 1 37 37 GLU HA H 1 4.3160 0.05 . 1 . . . C 126 GLU HA . 19816 1 348 . 1 1 37 37 GLU HB2 H 1 2.0720 0.05 . 2 . . . C 126 GLU HB2 . 19816 1 349 . 1 1 37 37 GLU HB3 H 1 1.7210 0.05 . 2 . . . C 126 GLU HB3 . 19816 1 350 . 1 1 37 37 GLU HG3 H 1 2.3820 0.05 . 2 . . . C 126 GLU HG3 . 19816 1 351 . 1 1 37 37 GLU CA C 13 55.1050 0.30 . 1 . . . C 126 GLU CA . 19816 1 352 . 1 1 37 37 GLU CB C 13 31.1380 0.30 . 1 . . . C 126 GLU CB . 19816 1 353 . 1 1 37 37 GLU CG C 13 36.6840 0.30 . 1 . . . C 126 GLU CG . 19816 1 354 . 1 1 37 37 GLU N N 15 120.0890 0.50 . 1 . . . C 126 GLU N . 19816 1 355 . 1 1 38 38 THR H H 1 8.6620 0.05 . 1 . . . C 127 THR H . 19816 1 356 . 1 1 38 38 THR HA H 1 4.4450 0.05 . 1 . . . C 127 THR HA . 19816 1 357 . 1 1 38 38 THR HB H 1 4.1860 0.05 . 1 . . . C 127 THR HB . 19816 1 358 . 1 1 38 38 THR HG21 H 1 1.1690 0.05 . 1 . . . C 127 THR HG21 . 19816 1 359 . 1 1 38 38 THR HG22 H 1 1.1690 0.05 . 1 . . . C 127 THR HG22 . 19816 1 360 . 1 1 38 38 THR HG23 H 1 1.1690 0.05 . 1 . . . C 127 THR HG23 . 19816 1 361 . 1 1 38 38 THR CA C 13 63.5290 0.30 . 1 . . . C 127 THR CA . 19816 1 362 . 1 1 38 38 THR CB C 13 68.6730 0.30 . 1 . . . C 127 THR CB . 19816 1 363 . 1 1 38 38 THR CG2 C 13 21.7260 0.30 . 1 . . . C 127 THR CG2 . 19816 1 364 . 1 1 38 38 THR N N 15 119.9090 0.50 . 1 . . . C 127 THR N . 19816 1 365 . 1 1 39 39 ILE H H 1 8.3890 0.05 . 1 . . . C 128 ILE H . 19816 1 366 . 1 1 39 39 ILE HA H 1 4.6590 0.05 . 1 . . . C 128 ILE HA . 19816 1 367 . 1 1 39 39 ILE HB H 1 2.0640 0.05 . 1 . . . C 128 ILE HB . 19816 1 368 . 1 1 39 39 ILE HG12 H 1 1.5600 0.05 . 2 . . . C 128 ILE HG12 . 19816 1 369 . 1 1 39 39 ILE HG13 H 1 0.9350 0.05 . 2 . . . C 128 ILE HG13 . 19816 1 370 . 1 1 39 39 ILE HG21 H 1 0.9460 0.05 . 1 . . . C 128 ILE HG21 . 19816 1 371 . 1 1 39 39 ILE HG22 H 1 0.9460 0.05 . 1 . . . C 128 ILE HG22 . 19816 1 372 . 1 1 39 39 ILE HG23 H 1 0.9460 0.05 . 1 . . . C 128 ILE HG23 . 19816 1 373 . 1 1 39 39 ILE HD11 H 1 0.6060 0.05 . 1 . . . C 128 ILE HD11 . 19816 1 374 . 1 1 39 39 ILE HD12 H 1 0.6060 0.05 . 1 . . . C 128 ILE HD12 . 19816 1 375 . 1 1 39 39 ILE HD13 H 1 0.6060 0.05 . 1 . . . C 128 ILE HD13 . 19816 1 376 . 1 1 39 39 ILE CA C 13 57.6810 0.30 . 1 . . . C 128 ILE CA . 19816 1 377 . 1 1 39 39 ILE CB C 13 38.3750 0.30 . 1 . . . C 128 ILE CB . 19816 1 378 . 1 1 39 39 ILE CG1 C 13 25.4550 0.30 . 1 . . . C 128 ILE CG1 . 19816 1 379 . 1 1 39 39 ILE CG2 C 13 18.4230 0.30 . 1 . . . C 128 ILE CG2 . 19816 1 380 . 1 1 39 39 ILE CD1 C 13 11.3900 0.30 . 1 . . . C 128 ILE CD1 . 19816 1 381 . 1 1 39 39 ILE N N 15 128.7060 0.50 . 1 . . . C 128 ILE N . 19816 1 382 . 1 1 40 40 THR H H 1 9.7040 0.05 . 1 . . . C 129 THR H . 19816 1 383 . 1 1 40 40 THR HB H 1 4.7390 0.05 . 1 . . . C 129 THR HB . 19816 1 384 . 1 1 40 40 THR HG21 H 1 1.2610 0.05 . 1 . . . C 129 THR HG21 . 19816 1 385 . 1 1 40 40 THR HG22 H 1 1.2610 0.05 . 1 . . . C 129 THR HG22 . 19816 1 386 . 1 1 40 40 THR HG23 H 1 1.2610 0.05 . 1 . . . C 129 THR HG23 . 19816 1 387 . 1 1 40 40 THR CA C 13 59.8580 0.30 . 1 . . . C 129 THR CA . 19816 1 388 . 1 1 40 40 THR CB C 13 72.3000 0.30 . 1 . . . C 129 THR CB . 19816 1 389 . 1 1 40 40 THR CG2 C 13 21.4560 0.30 . 1 . . . C 129 THR CG2 . 19816 1 390 . 1 1 40 40 THR N N 15 119.8430 0.50 . 1 . . . C 129 THR N . 19816 1 391 . 1 1 41 41 GLU H H 1 8.9290 0.05 . 1 . . . C 130 GLU H . 19816 1 392 . 1 1 41 41 GLU HA H 1 4.0470 0.05 . 1 . . . C 130 GLU HA . 19816 1 393 . 1 1 41 41 GLU HB3 H 1 2.1250 0.05 . 2 . . . C 130 GLU HB3 . 19816 1 394 . 1 1 41 41 GLU HG3 H 1 2.3880 0.05 . 2 . . . C 130 GLU HG3 . 19816 1 395 . 1 1 41 41 GLU CA C 13 59.8360 0.30 . 1 . . . C 130 GLU CA . 19816 1 396 . 1 1 41 41 GLU CB C 13 29.1800 0.30 . 1 . . . C 130 GLU CB . 19816 1 397 . 1 1 41 41 GLU CG C 13 36.6570 0.30 . 1 . . . C 130 GLU CG . 19816 1 398 . 1 1 41 41 GLU N N 15 119.7390 0.50 . 1 . . . C 130 GLU N . 19816 1 399 . 1 1 42 42 ASP H H 1 7.8450 0.05 . 1 . . . C 131 ASP H . 19816 1 400 . 1 1 42 42 ASP HA H 1 4.3840 0.05 . 1 . . . C 131 ASP HA . 19816 1 401 . 1 1 42 42 ASP HB3 H 1 2.4910 0.05 . 2 . . . C 131 ASP HB3 . 19816 1 402 . 1 1 42 42 ASP CA C 13 57.4250 0.30 . 1 . . . C 131 ASP CA . 19816 1 403 . 1 1 42 42 ASP CB C 13 40.8920 0.30 . 1 . . . C 131 ASP CB . 19816 1 404 . 1 1 42 42 ASP N N 15 117.6730 0.50 . 1 . . . C 131 ASP N . 19816 1 405 . 1 1 43 43 ASP H H 1 7.5910 0.05 . 1 . . . C 132 ASP H . 19816 1 406 . 1 1 43 43 ASP HA H 1 4.2310 0.05 . 1 . . . C 132 ASP HA . 19816 1 407 . 1 1 43 43 ASP HB2 H 1 3.2650 0.05 . 2 . . . C 132 ASP HB2 . 19816 1 408 . 1 1 43 43 ASP HB3 H 1 2.3140 0.05 . 2 . . . C 132 ASP HB3 . 19816 1 409 . 1 1 43 43 ASP CA C 13 58.2300 0.30 . 1 . . . C 132 ASP CA . 19816 1 410 . 1 1 43 43 ASP CB C 13 42.1000 0.30 . 1 . . . C 132 ASP CB . 19816 1 411 . 1 1 43 43 ASP N N 15 119.9020 0.50 . 1 . . . C 132 ASP N . 19816 1 412 . 1 1 44 44 ILE H H 1 7.1890 0.05 . 1 . . . C 133 ILE H . 19816 1 413 . 1 1 44 44 ILE HA H 1 3.3460 0.05 . 1 . . . C 133 ILE HA . 19816 1 414 . 1 1 44 44 ILE HB H 1 1.8560 0.05 . 1 . . . C 133 ILE HB . 19816 1 415 . 1 1 44 44 ILE HG21 H 1 0.9210 0.05 . 1 . . . C 133 ILE HG21 . 19816 1 416 . 1 1 44 44 ILE HG22 H 1 0.9210 0.05 . 1 . . . C 133 ILE HG22 . 19816 1 417 . 1 1 44 44 ILE HG23 H 1 0.9210 0.05 . 1 . . . C 133 ILE HG23 . 19816 1 418 . 1 1 44 44 ILE HD11 H 1 0.8920 0.05 . 1 . . . C 133 ILE HD11 . 19816 1 419 . 1 1 44 44 ILE HD12 H 1 0.8920 0.05 . 1 . . . C 133 ILE HD12 . 19816 1 420 . 1 1 44 44 ILE HD13 H 1 0.8920 0.05 . 1 . . . C 133 ILE HD13 . 19816 1 421 . 1 1 44 44 ILE CA C 13 65.4150 0.30 . 1 . . . C 133 ILE CA . 19816 1 422 . 1 1 44 44 ILE CB C 13 38.7550 0.30 . 1 . . . C 133 ILE CB . 19816 1 423 . 1 1 44 44 ILE CG1 C 13 29.7400 0.30 . 1 . . . C 133 ILE CG1 . 19816 1 424 . 1 1 44 44 ILE CG2 C 13 18.3650 0.30 . 1 . . . C 133 ILE CG2 . 19816 1 425 . 1 1 44 44 ILE CD1 C 13 14.1750 0.30 . 1 . . . C 133 ILE CD1 . 19816 1 426 . 1 1 44 44 ILE N N 15 116.6270 0.50 . 1 . . . C 133 ILE N . 19816 1 427 . 1 1 45 45 GLU H H 1 8.1630 0.05 . 1 . . . C 134 GLU H . 19816 1 428 . 1 1 45 45 GLU HA H 1 3.9020 0.05 . 1 . . . C 134 GLU HA . 19816 1 429 . 1 1 45 45 GLU HB3 H 1 2.1810 0.05 . 2 . . . C 134 GLU HB3 . 19816 1 430 . 1 1 45 45 GLU HG3 H 1 2.4320 0.05 . 2 . . . C 134 GLU HG3 . 19816 1 431 . 1 1 45 45 GLU CA C 13 59.6050 0.30 . 1 . . . C 134 GLU CA . 19816 1 432 . 1 1 45 45 GLU CB C 13 30.1230 0.30 . 1 . . . C 134 GLU CB . 19816 1 433 . 1 1 45 45 GLU CG C 13 36.4590 0.30 . 1 . . . C 134 GLU CG . 19816 1 434 . 1 1 45 45 GLU N N 15 117.8670 0.50 . 1 . . . C 134 GLU N . 19816 1 435 . 1 1 46 46 GLU H H 1 8.4620 0.05 . 1 . . . C 135 GLU H . 19816 1 436 . 1 1 46 46 GLU HA H 1 4.2380 0.05 . 1 . . . C 135 GLU HA . 19816 1 437 . 1 1 46 46 GLU HB3 H 1 2.0330 0.05 . 2 . . . C 135 GLU HB3 . 19816 1 438 . 1 1 46 46 GLU HG2 H 1 2.4600 0.05 . 2 . . . C 135 GLU HG2 . 19816 1 439 . 1 1 46 46 GLU HG3 H 1 2.3110 0.05 . 2 . . . C 135 GLU HG3 . 19816 1 440 . 1 1 46 46 GLU CA C 13 58.8700 0.30 . 1 . . . C 135 GLU CA . 19816 1 441 . 1 1 46 46 GLU CB C 13 29.3780 0.30 . 1 . . . C 135 GLU CB . 19816 1 442 . 1 1 46 46 GLU CG C 13 37.2130 0.30 . 1 . . . C 135 GLU CG . 19816 1 443 . 1 1 46 46 GLU N N 15 116.2980 0.50 . 1 . . . C 135 GLU N . 19816 1 444 . 1 1 47 47 LEU H H 1 8.1300 0.05 . 1 . . . C 136 LEU H . 19816 1 445 . 1 1 47 47 LEU HA H 1 4.2690 0.05 . 1 . . . C 136 LEU HA . 19816 1 446 . 1 1 47 47 LEU HB2 H 1 2.1180 0.05 . 2 . . . C 136 LEU HB2 . 19816 1 447 . 1 1 47 47 LEU HB3 H 1 1.5850 0.05 . 2 . . . C 136 LEU HB3 . 19816 1 448 . 1 1 47 47 LEU HG H 1 2.3530 0.05 . 1 . . . C 136 LEU HG . 19816 1 449 . 1 1 47 47 LEU HD11 H 1 0.9990 0.05 . 2 . . . C 136 LEU HD11 . 19816 1 450 . 1 1 47 47 LEU HD12 H 1 0.9990 0.05 . 2 . . . C 136 LEU HD12 . 19816 1 451 . 1 1 47 47 LEU HD13 H 1 0.9990 0.05 . 2 . . . C 136 LEU HD13 . 19816 1 452 . 1 1 47 47 LEU HD21 H 1 1.0290 0.05 . 2 . . . C 136 LEU HD21 . 19816 1 453 . 1 1 47 47 LEU HD22 H 1 1.0290 0.05 . 2 . . . C 136 LEU HD22 . 19816 1 454 . 1 1 47 47 LEU HD23 H 1 1.0290 0.05 . 2 . . . C 136 LEU HD23 . 19816 1 455 . 1 1 47 47 LEU CA C 13 58.5020 0.30 . 1 . . . C 136 LEU CA . 19816 1 456 . 1 1 47 47 LEU CB C 13 41.8260 0.30 . 1 . . . C 136 LEU CB . 19816 1 457 . 1 1 47 47 LEU CG C 13 26.9450 0.30 . 1 . . . C 136 LEU CG . 19816 1 458 . 1 1 47 47 LEU CD1 C 13 24.4370 0.30 . 2 . . . C 136 LEU CD1 . 19816 1 459 . 1 1 47 47 LEU CD2 C 13 26.8210 0.30 . 2 . . . C 136 LEU CD2 . 19816 1 460 . 1 1 47 47 LEU N N 15 121.0220 0.50 . 1 . . . C 136 LEU N . 19816 1 461 . 1 1 48 48 MET H H 1 8.2000 0.05 . 1 . . . C 137 MET H . 19816 1 462 . 1 1 48 48 MET HA H 1 4.3180 0.05 . 1 . . . C 137 MET HA . 19816 1 463 . 1 1 48 48 MET HB2 H 1 2.1770 0.05 . 2 . . . C 137 MET HB2 . 19816 1 464 . 1 1 48 48 MET HB3 H 1 1.9120 0.05 . 2 . . . C 137 MET HB3 . 19816 1 465 . 1 1 48 48 MET HG2 H 1 2.6140 0.05 . 2 . . . C 137 MET HG2 . 19816 1 466 . 1 1 48 48 MET HG3 H 1 2.4610 0.05 . 2 . . . C 137 MET HG3 . 19816 1 467 . 1 1 48 48 MET HE1 H 1 1.9190 0.05 . 1 . . . C 137 MET HE1 . 19816 1 468 . 1 1 48 48 MET HE2 H 1 1.9190 0.05 . 1 . . . C 137 MET HE2 . 19816 1 469 . 1 1 48 48 MET HE3 H 1 1.9190 0.05 . 1 . . . C 137 MET HE3 . 19816 1 470 . 1 1 48 48 MET CA C 13 57.7310 0.30 . 1 . . . C 137 MET CA . 19816 1 471 . 1 1 48 48 MET CB C 13 30.5590 0.30 . 1 . . . C 137 MET CB . 19816 1 472 . 1 1 48 48 MET CG C 13 32.1870 0.30 . 1 . . . C 137 MET CG . 19816 1 473 . 1 1 48 48 MET CE C 13 17.5810 0.30 . 1 . . . C 137 MET CE . 19816 1 474 . 1 1 48 48 MET N N 15 118.0270 0.50 . 1 . . . C 137 MET N . 19816 1 475 . 1 1 49 49 LYS H H 1 8.0730 0.05 . 1 . . . C 138 LYS H . 19816 1 476 . 1 1 49 49 LYS HA H 1 4.0710 0.05 . 1 . . . C 138 LYS HA . 19816 1 477 . 1 1 49 49 LYS HB3 H 1 1.9090 0.05 . 2 . . . C 138 LYS HB3 . 19816 1 478 . 1 1 49 49 LYS HG3 H 1 1.4880 0.05 . 2 . . . C 138 LYS HG3 . 19816 1 479 . 1 1 49 49 LYS HD3 H 1 1.6910 0.05 . 2 . . . C 138 LYS HD3 . 19816 1 480 . 1 1 49 49 LYS HE3 H 1 2.9700 0.05 . 2 . . . C 138 LYS HE3 . 19816 1 481 . 1 1 49 49 LYS CA C 13 59.0120 0.30 . 1 . . . C 138 LYS CA . 19816 1 482 . 1 1 49 49 LYS CB C 13 32.5970 0.30 . 1 . . . C 138 LYS CB . 19816 1 483 . 1 1 49 49 LYS CG C 13 25.4400 0.30 . 1 . . . C 138 LYS CG . 19816 1 484 . 1 1 49 49 LYS CD C 13 29.4210 0.30 . 1 . . . C 138 LYS CD . 19816 1 485 . 1 1 49 49 LYS CE C 13 42.2300 0.30 . 1 . . . C 138 LYS CE . 19816 1 486 . 1 1 49 49 LYS N N 15 117.4270 0.50 . 1 . . . C 138 LYS N . 19816 1 487 . 1 1 50 50 ASP H H 1 7.6760 0.05 . 1 . . . C 139 ASP H . 19816 1 488 . 1 1 50 50 ASP HA H 1 4.3880 0.05 . 1 . . . C 139 ASP HA . 19816 1 489 . 1 1 50 50 ASP HB2 H 1 3.1480 0.05 . 2 . . . C 139 ASP HB2 . 19816 1 490 . 1 1 50 50 ASP HB3 H 1 2.7780 0.05 . 2 . . . C 139 ASP HB3 . 19816 1 491 . 1 1 50 50 ASP CA C 13 56.7930 0.30 . 1 . . . C 139 ASP CA . 19816 1 492 . 1 1 50 50 ASP CB C 13 43.4440 0.30 . 1 . . . C 139 ASP CB . 19816 1 493 . 1 1 50 50 ASP N N 15 117.3800 0.50 . 1 . . . C 139 ASP N . 19816 1 494 . 1 1 51 51 GLY H H 1 7.8780 0.05 . 1 . . . C 140 GLY H . 19816 1 495 . 1 1 51 51 GLY HA2 H 1 4.0220 0.05 . 2 . . . C 140 GLY HA2 . 19816 1 496 . 1 1 51 51 GLY HA3 H 1 2.7970 0.05 . 2 . . . C 140 GLY HA3 . 19816 1 497 . 1 1 51 51 GLY CA C 13 46.3230 0.30 . 1 . . . C 140 GLY CA . 19816 1 498 . 1 1 51 51 GLY N N 15 101.6920 0.50 . 1 . . . C 140 GLY N . 19816 1 499 . 1 1 52 52 ASP H H 1 8.5450 0.05 . 1 . . . C 141 ASP H . 19816 1 500 . 1 1 52 52 ASP HA H 1 4.5920 0.05 . 1 . . . C 141 ASP HA . 19816 1 501 . 1 1 52 52 ASP HB2 H 1 2.9800 0.05 . 2 . . . C 141 ASP HB2 . 19816 1 502 . 1 1 52 52 ASP HB3 H 1 2.2600 0.05 . 2 . . . C 141 ASP HB3 . 19816 1 503 . 1 1 52 52 ASP CA C 13 53.3030 0.30 . 1 . . . C 141 ASP CA . 19816 1 504 . 1 1 52 52 ASP CB C 13 39.5240 0.30 . 1 . . . C 141 ASP CB . 19816 1 505 . 1 1 52 52 ASP N N 15 120.5400 0.50 . 1 . . . C 141 ASP N . 19816 1 506 . 1 1 53 53 LYS H H 1 7.7940 0.05 . 1 . . . C 142 LYS H . 19816 1 507 . 1 1 53 53 LYS HA H 1 4.1770 0.05 . 1 . . . C 142 LYS HA . 19816 1 508 . 1 1 53 53 LYS HB3 H 1 1.9590 0.05 . 2 . . . C 142 LYS HB3 . 19816 1 509 . 1 1 53 53 LYS HG2 H 1 1.6600 0.05 . 2 . . . C 142 LYS HG2 . 19816 1 510 . 1 1 53 53 LYS HG3 H 1 1.4790 0.05 . 2 . . . C 142 LYS HG3 . 19816 1 511 . 1 1 53 53 LYS HD3 H 1 1.7160 0.05 . 2 . . . C 142 LYS HD3 . 19816 1 512 . 1 1 53 53 LYS HE3 H 1 3.1010 0.05 . 2 . . . C 142 LYS HE3 . 19816 1 513 . 1 1 53 53 LYS CA C 13 57.7880 0.30 . 1 . . . C 142 LYS CA . 19816 1 514 . 1 1 53 53 LYS CB C 13 33.0430 0.30 . 1 . . . C 142 LYS CB . 19816 1 515 . 1 1 53 53 LYS CG C 13 24.7200 0.30 . 1 . . . C 142 LYS CG . 19816 1 516 . 1 1 53 53 LYS CD C 13 28.5090 0.30 . 1 . . . C 142 LYS CD . 19816 1 517 . 1 1 53 53 LYS CE C 13 42.2640 0.30 . 1 . . . C 142 LYS CE . 19816 1 518 . 1 1 53 53 LYS N N 15 125.9060 0.50 . 1 . . . C 142 LYS N . 19816 1 519 . 1 1 54 54 ASN H H 1 8.1200 0.05 . 1 . . . C 143 ASN H . 19816 1 520 . 1 1 54 54 ASN HA H 1 4.8200 0.05 . 1 . . . C 143 ASN HA . 19816 1 521 . 1 1 54 54 ASN HB2 H 1 3.2190 0.05 . 2 . . . C 143 ASN HB2 . 19816 1 522 . 1 1 54 54 ASN HB3 H 1 2.8820 0.05 . 2 . . . C 143 ASN HB3 . 19816 1 523 . 1 1 54 54 ASN CA C 13 51.6780 0.30 . 1 . . . C 143 ASN CA . 19816 1 524 . 1 1 54 54 ASN CB C 13 37.1590 0.30 . 1 . . . C 143 ASN CB . 19816 1 525 . 1 1 54 54 ASN N N 15 113.6880 0.50 . 1 . . . C 143 ASN N . 19816 1 526 . 1 1 55 55 ASN H H 1 7.7340 0.05 . 1 . . . C 144 ASN H . 19816 1 527 . 1 1 55 55 ASN HA H 1 4.5070 0.05 . 1 . . . C 144 ASN HA . 19816 1 528 . 1 1 55 55 ASN HB2 H 1 3.0830 0.05 . 2 . . . C 144 ASN HB2 . 19816 1 529 . 1 1 55 55 ASN HB3 H 1 2.6430 0.05 . 2 . . . C 144 ASN HB3 . 19816 1 530 . 1 1 55 55 ASN CA C 13 55.0710 0.30 . 1 . . . C 144 ASN CA . 19816 1 531 . 1 1 55 55 ASN CB C 13 38.0190 0.30 . 1 . . . C 144 ASN CB . 19816 1 532 . 1 1 55 55 ASN N N 15 115.7560 0.50 . 1 . . . C 144 ASN N . 19816 1 533 . 1 1 56 56 ASP H H 1 8.6910 0.05 . 1 . . . C 145 ASP H . 19816 1 534 . 1 1 56 56 ASP HA H 1 4.7260 0.05 . 1 . . . C 145 ASP HA . 19816 1 535 . 1 1 56 56 ASP HB2 H 1 3.0300 0.05 . 2 . . . C 145 ASP HB2 . 19816 1 536 . 1 1 56 56 ASP HB3 H 1 2.3710 0.05 . 2 . . . C 145 ASP HB3 . 19816 1 537 . 1 1 56 56 ASP CA C 13 52.9840 0.30 . 1 . . . C 145 ASP CA . 19816 1 538 . 1 1 56 56 ASP CB C 13 40.9650 0.30 . 1 . . . C 145 ASP CB . 19816 1 539 . 1 1 56 56 ASP N N 15 118.4200 0.50 . 1 . . . C 145 ASP N . 19816 1 540 . 1 1 57 57 GLY H H 1 10.3080 0.05 . 1 . . . C 146 GLY H . 19816 1 541 . 1 1 57 57 GLY HA2 H 1 4.0720 0.05 . 2 . . . C 146 GLY HA2 . 19816 1 542 . 1 1 57 57 GLY HA3 H 1 3.4870 0.05 . 2 . . . C 146 GLY HA3 . 19816 1 543 . 1 1 57 57 GLY CA C 13 45.7660 0.30 . 1 . . . C 146 GLY CA . 19816 1 544 . 1 1 57 57 GLY N N 15 112.9330 0.50 . 1 . . . C 146 GLY N . 19816 1 545 . 1 1 58 58 ARG H H 1 7.6950 0.05 . 1 . . . C 147 ARG H . 19816 1 546 . 1 1 58 58 ARG HA H 1 4.9250 0.05 . 1 . . . C 147 ARG HA . 19816 1 547 . 1 1 58 58 ARG HB3 H 1 1.5450 0.05 . 2 . . . C 147 ARG HB3 . 19816 1 548 . 1 1 58 58 ARG HG3 H 1 1.2800 0.05 . 2 . . . C 147 ARG HG3 . 19816 1 549 . 1 1 58 58 ARG HD2 H 1 2.5330 0.05 . 2 . . . C 147 ARG HD2 . 19816 1 550 . 1 1 58 58 ARG HD3 H 1 2.2720 0.05 . 2 . . . C 147 ARG HD3 . 19816 1 551 . 1 1 58 58 ARG CA C 13 53.9510 0.30 . 1 . . . C 147 ARG CA . 19816 1 552 . 1 1 58 58 ARG CB C 13 34.3780 0.30 . 1 . . . C 147 ARG CB . 19816 1 553 . 1 1 58 58 ARG CG C 13 25.8660 0.30 . 1 . . . C 147 ARG CG . 19816 1 554 . 1 1 58 58 ARG CD C 13 43.1150 0.30 . 1 . . . C 147 ARG CD . 19816 1 555 . 1 1 58 58 ARG N N 15 115.5730 0.50 . 1 . . . C 147 ARG N . 19816 1 556 . 1 1 59 59 ILE H H 1 9.4370 0.05 . 1 . . . C 148 ILE H . 19816 1 557 . 1 1 59 59 ILE HA H 1 5.0760 0.05 . 1 . . . C 148 ILE HA . 19816 1 558 . 1 1 59 59 ILE HB H 1 1.7970 0.05 . 1 . . . C 148 ILE HB . 19816 1 559 . 1 1 59 59 ILE HG21 H 1 0.9480 0.05 . 1 . . . C 148 ILE HG21 . 19816 1 560 . 1 1 59 59 ILE HG22 H 1 0.9480 0.05 . 1 . . . C 148 ILE HG22 . 19816 1 561 . 1 1 59 59 ILE HG23 H 1 0.9480 0.05 . 1 . . . C 148 ILE HG23 . 19816 1 562 . 1 1 59 59 ILE HD11 H 1 0.3450 0.05 . 1 . . . C 148 ILE HD11 . 19816 1 563 . 1 1 59 59 ILE HD12 H 1 0.3450 0.05 . 1 . . . C 148 ILE HD12 . 19816 1 564 . 1 1 59 59 ILE HD13 H 1 0.3450 0.05 . 1 . . . C 148 ILE HD13 . 19816 1 565 . 1 1 59 59 ILE CA C 13 60.5590 0.30 . 1 . . . C 148 ILE CA . 19816 1 566 . 1 1 59 59 ILE CB C 13 39.9970 0.30 . 1 . . . C 148 ILE CB . 19816 1 567 . 1 1 59 59 ILE CG1 C 13 28.2150 0.30 . 1 . . . C 148 ILE CG1 . 19816 1 568 . 1 1 59 59 ILE CG2 C 13 17.2460 0.30 . 1 . . . C 148 ILE CG2 . 19816 1 569 . 1 1 59 59 ILE CD1 C 13 13.3560 0.30 . 1 . . . C 148 ILE CD1 . 19816 1 570 . 1 1 59 59 ILE N N 15 126.1150 0.50 . 1 . . . C 148 ILE N . 19816 1 571 . 1 1 60 60 ASP H H 1 9.3930 0.05 . 1 . . . C 149 ASP H . 19816 1 572 . 1 1 60 60 ASP HA H 1 5.1830 0.05 . 1 . . . C 149 ASP HA . 19816 1 573 . 1 1 60 60 ASP HB2 H 1 3.2670 0.05 . 2 . . . C 149 ASP HB2 . 19816 1 574 . 1 1 60 60 ASP HB3 H 1 2.7950 0.05 . 2 . . . C 149 ASP HB3 . 19816 1 575 . 1 1 60 60 ASP CA C 13 52.5040 0.30 . 1 . . . C 149 ASP CA . 19816 1 576 . 1 1 60 60 ASP CB C 13 41.9010 0.30 . 1 . . . C 149 ASP CB . 19816 1 577 . 1 1 60 60 ASP N N 15 129.2750 0.50 . 1 . . . C 149 ASP N . 19816 1 578 . 1 1 61 61 TYR H H 1 8.4470 0.05 . 1 . . . C 150 TYR H . 19816 1 579 . 1 1 61 61 TYR HB2 H 1 2.4410 0.05 . 2 . . . C 150 TYR HB2 . 19816 1 580 . 1 1 61 61 TYR HB3 H 1 2.1570 0.05 . 2 . . . C 150 TYR HB3 . 19816 1 581 . 1 1 61 61 TYR HD1 H 1 6.3670 0.05 . 3 . . . C 150 TYR HD1 . 19816 1 582 . 1 1 61 61 TYR HE1 H 1 6.5690 0.05 . 3 . . . C 150 TYR HE1 . 19816 1 583 . 1 1 61 61 TYR CA C 13 62.1890 0.30 . 1 . . . C 150 TYR CA . 19816 1 584 . 1 1 61 61 TYR CB C 13 38.0890 0.30 . 1 . . . C 150 TYR CB . 19816 1 585 . 1 1 61 61 TYR N N 15 118.6910 0.50 . 1 . . . C 150 TYR N . 19816 1 586 . 1 1 62 62 ASP H H 1 7.7510 0.05 . 1 . . . C 151 ASP H . 19816 1 587 . 1 1 62 62 ASP HA H 1 4.0850 0.05 . 1 . . . C 151 ASP HA . 19816 1 588 . 1 1 62 62 ASP HB3 H 1 2.6240 0.05 . 2 . . . C 151 ASP HB3 . 19816 1 589 . 1 1 62 62 ASP CA C 13 57.9460 0.30 . 1 . . . C 151 ASP CA . 19816 1 590 . 1 1 62 62 ASP CB C 13 40.6240 0.30 . 1 . . . C 151 ASP CB . 19816 1 591 . 1 1 62 62 ASP N N 15 118.1100 0.50 . 1 . . . C 151 ASP N . 19816 1 592 . 1 1 63 63 GLU H H 1 8.8860 0.05 . 1 . . . C 152 GLU H . 19816 1 593 . 1 1 63 63 GLU HA H 1 4.0440 0.05 . 1 . . . C 152 GLU HA . 19816 1 594 . 1 1 63 63 GLU HB2 H 1 2.4820 0.05 . 2 . . . C 152 GLU HB2 . 19816 1 595 . 1 1 63 63 GLU HB3 H 1 2.2130 0.05 . 2 . . . C 152 GLU HB3 . 19816 1 596 . 1 1 63 63 GLU HG3 H 1 3.0020 0.05 . 2 . . . C 152 GLU HG3 . 19816 1 597 . 1 1 63 63 GLU CA C 13 58.6840 0.30 . 1 . . . C 152 GLU CA . 19816 1 598 . 1 1 63 63 GLU CB C 13 29.7090 0.30 . 1 . . . C 152 GLU CB . 19816 1 599 . 1 1 63 63 GLU CG C 13 37.5150 0.30 . 1 . . . C 152 GLU CG . 19816 1 600 . 1 1 63 63 GLU N N 15 120.4420 0.50 . 1 . . . C 152 GLU N . 19816 1 601 . 1 1 64 64 PHE H H 1 9.3170 0.05 . 1 . . . C 153 PHE H . 19816 1 602 . 1 1 64 64 PHE HA H 1 4.0200 0.05 . 1 . . . C 153 PHE HA . 19816 1 603 . 1 1 64 64 PHE HB2 H 1 3.4340 0.05 . 2 . . . C 153 PHE HB2 . 19816 1 604 . 1 1 64 64 PHE HB3 H 1 3.1580 0.05 . 2 . . . C 153 PHE HB3 . 19816 1 605 . 1 1 64 64 PHE HD1 H 1 6.8790 0.05 . 3 . . . C 153 PHE HD1 . 19816 1 606 . 1 1 64 64 PHE HE1 H 1 7.1200 0.05 . 3 . . . C 153 PHE HE1 . 19816 1 607 . 1 1 64 64 PHE HZ H 1 7.4650 0.05 . 1 . . . C 153 PHE HZ . 19816 1 608 . 1 1 64 64 PHE CA C 13 61.7060 0.30 . 1 . . . C 153 PHE CA . 19816 1 609 . 1 1 64 64 PHE CB C 13 39.7780 0.30 . 1 . . . C 153 PHE CB . 19816 1 610 . 1 1 64 64 PHE N N 15 125.2490 0.50 . 1 . . . C 153 PHE N . 19816 1 611 . 1 1 65 65 LEU H H 1 7.8650 0.05 . 1 . . . C 154 LEU H . 19816 1 612 . 1 1 65 65 LEU HA H 1 3.6720 0.05 . 1 . . . C 154 LEU HA . 19816 1 613 . 1 1 65 65 LEU HB2 H 1 1.8120 0.05 . 2 . . . C 154 LEU HB2 . 19816 1 614 . 1 1 65 65 LEU HG H 1 1.2820 0.05 . 1 . . . C 154 LEU HG . 19816 1 615 . 1 1 65 65 LEU HD11 H 1 0.7380 0.05 . 2 . . . C 154 LEU HD11 . 19816 1 616 . 1 1 65 65 LEU HD12 H 1 0.7380 0.05 . 2 . . . C 154 LEU HD12 . 19816 1 617 . 1 1 65 65 LEU HD13 H 1 0.7380 0.05 . 2 . . . C 154 LEU HD13 . 19816 1 618 . 1 1 65 65 LEU HD21 H 1 0.6980 0.05 . 2 . . . C 154 LEU HD21 . 19816 1 619 . 1 1 65 65 LEU HD22 H 1 0.6980 0.05 . 2 . . . C 154 LEU HD22 . 19816 1 620 . 1 1 65 65 LEU HD23 H 1 0.6980 0.05 . 2 . . . C 154 LEU HD23 . 19816 1 621 . 1 1 65 65 LEU CA C 13 58.0930 0.30 . 1 . . . C 154 LEU CA . 19816 1 622 . 1 1 65 65 LEU CB C 13 41.4880 0.30 . 1 . . . C 154 LEU CB . 19816 1 623 . 1 1 65 65 LEU CD1 C 13 23.1870 0.30 . 2 . . . C 154 LEU CD1 . 19816 1 624 . 1 1 65 65 LEU CD2 C 13 25.3130 0.30 . 2 . . . C 154 LEU CD2 . 19816 1 625 . 1 1 65 65 LEU N N 15 117.5400 0.50 . 1 . . . C 154 LEU N . 19816 1 626 . 1 1 66 66 GLU H H 1 6.9180 0.05 . 1 . . . C 155 GLU H . 19816 1 627 . 1 1 66 66 GLU HA H 1 4.0740 0.05 . 1 . . . C 155 GLU HA . 19816 1 628 . 1 1 66 66 GLU HB3 H 1 2.0730 0.05 . 2 . . . C 155 GLU HB3 . 19816 1 629 . 1 1 66 66 GLU HG3 H 1 2.3290 0.05 . 2 . . . C 155 GLU HG3 . 19816 1 630 . 1 1 66 66 GLU CA C 13 58.6220 0.30 . 1 . . . C 155 GLU CA . 19816 1 631 . 1 1 66 66 GLU CB C 13 29.8200 0.30 . 1 . . . C 155 GLU CB . 19816 1 632 . 1 1 66 66 GLU CG C 13 35.9760 0.30 . 1 . . . C 155 GLU CG . 19816 1 633 . 1 1 66 66 GLU N N 15 116.2500 0.50 . 1 . . . C 155 GLU N . 19816 1 634 . 1 1 67 67 PHE H H 1 8.6130 0.05 . 1 . . . C 156 PHE H . 19816 1 635 . 1 1 67 67 PHE HA H 1 4.5990 0.05 . 1 . . . C 156 PHE HA . 19816 1 636 . 1 1 67 67 PHE HB2 H 1 3.2990 0.05 . 2 . . . C 156 PHE HB2 . 19816 1 637 . 1 1 67 67 PHE HB3 H 1 3.0640 0.05 . 2 . . . C 156 PHE HB3 . 19816 1 638 . 1 1 67 67 PHE HD1 H 1 7.1180 0.05 . 3 . . . C 156 PHE HD1 . 19816 1 639 . 1 1 67 67 PHE CA C 13 58.9370 0.30 . 1 . . . C 156 PHE CA . 19816 1 640 . 1 1 67 67 PHE CB C 13 40.8040 0.30 . 1 . . . C 156 PHE CB . 19816 1 641 . 1 1 67 67 PHE N N 15 122.2580 0.50 . 1 . . . C 156 PHE N . 19816 1 642 . 1 1 68 68 MET H H 1 7.4720 0.05 . 1 . . . C 157 MET H . 19816 1 643 . 1 1 68 68 MET HA H 1 4.3500 0.05 . 1 . . . C 157 MET HA . 19816 1 644 . 1 1 68 68 MET HB3 H 1 1.6450 0.05 . 2 . . . C 157 MET HB3 . 19816 1 645 . 1 1 68 68 MET HG2 H 1 1.8660 0.05 . 2 . . . C 157 MET HG2 . 19816 1 646 . 1 1 68 68 MET HG3 H 1 1.3740 0.05 . 2 . . . C 157 MET HG3 . 19816 1 647 . 1 1 68 68 MET HE1 H 1 1.0580 0.05 . 1 . . . C 157 MET HE1 . 19816 1 648 . 1 1 68 68 MET HE2 H 1 1.0580 0.05 . 1 . . . C 157 MET HE2 . 19816 1 649 . 1 1 68 68 MET HE3 H 1 1.0580 0.05 . 1 . . . C 157 MET HE3 . 19816 1 650 . 1 1 68 68 MET CA C 13 52.9810 0.30 . 1 . . . C 157 MET CA . 19816 1 651 . 1 1 68 68 MET CB C 13 32.4140 0.30 . 1 . . . C 157 MET CB . 19816 1 652 . 1 1 68 68 MET CG C 13 31.9950 0.30 . 1 . . . C 157 MET CG . 19816 1 653 . 1 1 68 68 MET CE C 13 15.4770 0.30 . 1 . . . C 157 MET CE . 19816 1 654 . 1 1 68 68 MET N N 15 111.7260 0.50 . 1 . . . C 157 MET N . 19816 1 655 . 1 1 69 69 LYS H H 1 7.1520 0.05 . 1 . . . C 158 LYS H . 19816 1 656 . 1 1 69 69 LYS HA H 1 4.0060 0.05 . 1 . . . C 158 LYS HA . 19816 1 657 . 1 1 69 69 LYS HB3 H 1 1.9850 0.05 . 2 . . . C 158 LYS HB3 . 19816 1 658 . 1 1 69 69 LYS HG3 H 1 1.4170 0.05 . 2 . . . C 158 LYS HG3 . 19816 1 659 . 1 1 69 69 LYS HD3 H 1 1.7120 0.05 . 2 . . . C 158 LYS HD3 . 19816 1 660 . 1 1 69 69 LYS HE3 H 1 2.9370 0.05 . 2 . . . C 158 LYS HE3 . 19816 1 661 . 1 1 69 69 LYS CA C 13 58.6070 0.30 . 1 . . . C 158 LYS CA . 19816 1 662 . 1 1 69 69 LYS CB C 13 32.1880 0.30 . 1 . . . C 158 LYS CB . 19816 1 663 . 1 1 69 69 LYS CG C 13 24.4710 0.30 . 1 . . . C 158 LYS CG . 19816 1 664 . 1 1 69 69 LYS CD C 13 29.4150 0.30 . 1 . . . C 158 LYS CD . 19816 1 665 . 1 1 69 69 LYS CE C 13 42.0290 0.30 . 1 . . . C 158 LYS CE . 19816 1 666 . 1 1 69 69 LYS N N 15 123.7540 0.50 . 1 . . . C 158 LYS N . 19816 1 667 . 1 1 70 70 GLY H H 1 8.8620 0.05 . 1 . . . C 159 GLY H . 19816 1 668 . 1 1 70 70 GLY HA2 H 1 3.9850 0.05 . 2 . . . C 159 GLY HA2 . 19816 1 669 . 1 1 70 70 GLY HA3 H 1 3.7120 0.05 . 2 . . . C 159 GLY HA3 . 19816 1 670 . 1 1 70 70 GLY CA C 13 45.4950 0.30 . 1 . . . C 159 GLY CA . 19816 1 671 . 1 1 70 70 GLY N N 15 112.9750 0.50 . 1 . . . C 159 GLY N . 19816 1 672 . 1 1 71 71 VAL H H 1 7.4130 0.05 . 1 . . . C 160 VAL H . 19816 1 673 . 1 1 71 71 VAL HA H 1 3.7840 0.05 . 1 . . . C 160 VAL HA . 19816 1 674 . 1 1 71 71 VAL HB H 1 1.9400 0.05 . 1 . . . C 160 VAL HB . 19816 1 675 . 1 1 71 71 VAL HG11 H 1 0.6750 0.05 . 2 . . . C 160 VAL HG11 . 19816 1 676 . 1 1 71 71 VAL HG12 H 1 0.6750 0.05 . 2 . . . C 160 VAL HG12 . 19816 1 677 . 1 1 71 71 VAL HG13 H 1 0.6750 0.05 . 2 . . . C 160 VAL HG13 . 19816 1 678 . 1 1 71 71 VAL HG21 H 1 0.8640 0.05 . 2 . . . C 160 VAL HG21 . 19816 1 679 . 1 1 71 71 VAL HG22 H 1 0.8640 0.05 . 2 . . . C 160 VAL HG22 . 19816 1 680 . 1 1 71 71 VAL HG23 H 1 0.8640 0.05 . 2 . . . C 160 VAL HG23 . 19816 1 681 . 1 1 71 71 VAL CA C 13 63.2510 0.30 . 1 . . . C 160 VAL CA . 19816 1 682 . 1 1 71 71 VAL CB C 13 31.9760 0.30 . 1 . . . C 160 VAL CB . 19816 1 683 . 1 1 71 71 VAL CG1 C 13 21.9780 0.30 . 2 . . . C 160 VAL CG1 . 19816 1 684 . 1 1 71 71 VAL CG2 C 13 22.0700 0.30 . 2 . . . C 160 VAL CG2 . 19816 1 685 . 1 1 71 71 VAL N N 15 121.5100 0.50 . 1 . . . C 160 VAL N . 19816 1 686 . 1 1 72 72 GLU H H 1 7.9040 0.05 . 1 . . . C 161 GLU H . 19816 1 687 . 1 1 72 72 GLU CA C 13 57.8690 0.30 . 1 . . . C 161 GLU CA . 19816 1 688 . 1 1 72 72 GLU CB C 13 31.9410 0.30 . 1 . . . C 161 GLU CB . 19816 1 689 . 1 1 72 72 GLU N N 15 130.5080 0.50 . 1 . . . C 161 GLU N . 19816 1 stop_ save_