data_5071 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5071 _Entry.Title ; Complex of the C-Domain of Troponin C with Residues 1-40 of Troponin I ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-07-09 _Entry.Accession_date 2001-07-09 _Entry.Last_release_date 2001-11-14 _Entry.Original_release_date 2001-11-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 P. Mercier . . . 5071 2 L. Spyracopoulos . . . 5071 3 B. Sykes . D. . 5071 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5071 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 451 5071 '13C chemical shifts' 228 5071 '15N chemical shifts' 74 5071 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 . . 2001-11-14 2001-07-09 original author . 5071 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5071 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21404978 _Citation.DOI . _Citation.PubMed_ID 11513585 _Citation.Full_citation . _Citation.Title ; Structure, Dynamics, and Thermodynamics of the Structural Domain of Troponin C in Complex with the Regulatory Peptide 1-40 of Troponin I ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 40 _Citation.Journal_issue 34 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 10063 _Citation.Page_last 10077 _Citation.Year 2001 _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 P. Mercier . . . 5071 1 2 L. Spyracopoulos . . . 5071 1 3 B. Sykes . D. . 5071 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'CA2+ binding protein' 5071 1 'Troponin C' 5071 1 'Troponin I' 5071 1 'muscle contraction' 5071 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TROPONIN _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TROPONIN _Assembly.Entry_ID 5071 _Assembly.ID 1 _Assembly.Name 'troponin C, skeletal muscle' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID complex 5071 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'TROPONIN C' 1 $TROPONIN_C . . . native . . . . . 5071 1 2 'TROPONIN I (1-40)' 2 $TROPONIN_I . . . native . . . . . 5071 1 3 'CALCIUM ION I' 3 $CA . . . native . . . . . 5071 1 4 'CALCIUM ION II' 3 $CA . . . native . . . . . 5071 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1JC2 . . . . . . 5071 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'troponin C, skeletal muscle' system 5071 1 Troponin abbreviation 5071 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TROPONIN_C _Entity.Sf_category entity _Entity.Sf_framecode TROPONIN_C _Entity.Entry_ID 5071 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'TROPONIN C' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MMEDAKGKSEEELANCFRIF DKNADGFIDIEELGEILRAT GEHVIEEDIEDLMKDSDKNN DGRIDFDEFLKMMEGVQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The terminal methionines are a cloning artifact.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1A2X . "Complex Of Troponin C With A 47 Residue (1-47) Fragment Of Troponin I" . . . . . 100.00 47 100.00 100.00 2.46e-17 . . . . 5071 1 2 no EMBL CAA24262 . "unnamed protein product [Oryctolagus cuniculus]" . . . . . 60.00 24 100.00 100.00 5.75e-07 . . . . 5071 1 3 no EMBL CAA32392 . "troponin I [Oryctolagus cuniculus]" . . . . . 100.00 182 100.00 100.00 1.93e-16 . . . . 5071 1 4 no EMBL CAB59981 . "fast skeletal muscle troponin I [Homo sapiens]" . . . . . 100.00 182 97.50 97.50 1.60e-15 . . . . 5071 1 5 no GB AAA19813 . "troponin I [Homo sapiens]" . . . . . 100.00 182 97.50 97.50 1.60e-15 . . . . 5071 1 6 no GB AAA31490 . "troponin I [Oryctolagus cuniculus]" . . . . . 100.00 182 100.00 100.00 1.93e-16 . . . . 5071 1 7 no GB AAA40485 . "troponin I [Mus musculus]" . . . . . 72.50 182 100.00 100.00 8.42e-10 . . . . 5071 1 8 no GB AAA42149 . "troponin I [Rattus norvegicus]" . . . . . 72.50 182 100.00 100.00 8.59e-10 . . . . 5071 1 9 no GB AAB26824 . "troponin I [Oryctolagus cuniculus]" . . . . . 100.00 182 100.00 100.00 1.93e-16 . . . . 5071 1 10 no PRF 1914142A . "troponin I" . . . . . 100.00 182 100.00 100.00 1.93e-16 . . . . 5071 1 11 no REF NP_001076252 . "troponin I, fast skeletal muscle [Oryctolagus cuniculus]" . . . . . 100.00 182 100.00 100.00 1.93e-16 . . . . 5071 1 12 no REF NP_001139301 . "troponin I, fast skeletal muscle isoform 1 [Homo sapiens]" . . . . . 100.00 182 97.50 97.50 1.60e-15 . . . . 5071 1 13 no REF NP_001139313 . "troponin I, fast skeletal muscle isoform 2 [Homo sapiens]" . . . . . 90.00 182 97.22 97.22 1.34e-12 . . . . 5071 1 14 no REF NP_001179023 . "troponin I, fast skeletal muscle [Bos taurus]" . . . . . 100.00 182 97.50 100.00 1.71e-15 . . . . 5071 1 15 no REF NP_003273 . "troponin I, fast skeletal muscle isoform 1 [Homo sapiens]" . . . . . 100.00 182 97.50 97.50 1.60e-15 . . . . 5071 1 16 no SP P02643 . "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Oryctolagus cuniculus]" . . . . . 100.00 182 100.00 100.00 1.93e-16 . . . . 5071 1 17 no SP P13412 . "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Mus musculus]" . . . . . 72.50 182 100.00 100.00 8.42e-10 . . . . 5071 1 18 no SP P27768 . "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Rattus norvegicus]" . . . . . 72.50 182 100.00 100.00 8.59e-10 . . . . 5071 1 19 no SP P48788 . "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Homo sapiens]" . . . . . 100.00 182 97.50 97.50 1.60e-15 . . . . 5071 1 20 no TPG DAA13498 . "TPA: troponin I type 2 (skeletal, fast) [Bos taurus]" . . . . . 100.00 182 97.50 100.00 1.71e-15 . . . . 5071 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'TROPONIN C' common 5071 1 TROPONIN abbreviation 5071 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 86 MET . 5071 1 2 87 MET . 5071 1 3 88 GLU . 5071 1 4 89 ASP . 5071 1 5 90 ALA . 5071 1 6 91 LYS . 5071 1 7 92 GLY . 5071 1 8 93 LYS . 5071 1 9 94 SER . 5071 1 10 95 GLU . 5071 1 11 96 GLU . 5071 1 12 97 GLU . 5071 1 13 98 LEU . 5071 1 14 99 ALA . 5071 1 15 100 ASN . 5071 1 16 101 CYS . 5071 1 17 102 PHE . 5071 1 18 103 ARG . 5071 1 19 104 ILE . 5071 1 20 105 PHE . 5071 1 21 106 ASP . 5071 1 22 107 LYS . 5071 1 23 108 ASN . 5071 1 24 109 ALA . 5071 1 25 110 ASP . 5071 1 26 111 GLY . 5071 1 27 112 PHE . 5071 1 28 113 ILE . 5071 1 29 114 ASP . 5071 1 30 115 ILE . 5071 1 31 116 GLU . 5071 1 32 117 GLU . 5071 1 33 118 LEU . 5071 1 34 119 GLY . 5071 1 35 120 GLU . 5071 1 36 121 ILE . 5071 1 37 122 LEU . 5071 1 38 123 ARG . 5071 1 39 124 ALA . 5071 1 40 125 THR . 5071 1 41 126 GLY . 5071 1 42 127 GLU . 5071 1 43 128 HIS . 5071 1 44 129 VAL . 5071 1 45 130 ILE . 5071 1 46 131 GLU . 5071 1 47 132 GLU . 5071 1 48 133 ASP . 5071 1 49 134 ILE . 5071 1 50 135 GLU . 5071 1 51 136 ASP . 5071 1 52 137 LEU . 5071 1 53 138 MET . 5071 1 54 139 LYS . 5071 1 55 140 ASP . 5071 1 56 141 SER . 5071 1 57 142 ASP . 5071 1 58 143 LYS . 5071 1 59 144 ASN . 5071 1 60 145 ASN . 5071 1 61 146 ASP . 5071 1 62 147 GLY . 5071 1 63 148 ARG . 5071 1 64 149 ILE . 5071 1 65 150 ASP . 5071 1 66 151 PHE . 5071 1 67 152 ASP . 5071 1 68 153 GLU . 5071 1 69 154 PHE . 5071 1 70 155 LEU . 5071 1 71 156 LYS . 5071 1 72 157 MET . 5071 1 73 158 MET . 5071 1 74 159 GLU . 5071 1 75 160 GLY . 5071 1 76 161 VAL . 5071 1 77 162 GLN . 5071 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 5071 1 . MET 2 2 5071 1 . GLU 3 3 5071 1 . ASP 4 4 5071 1 . ALA 5 5 5071 1 . LYS 6 6 5071 1 . GLY 7 7 5071 1 . LYS 8 8 5071 1 . SER 9 9 5071 1 . GLU 10 10 5071 1 . GLU 11 11 5071 1 . GLU 12 12 5071 1 . LEU 13 13 5071 1 . ALA 14 14 5071 1 . ASN 15 15 5071 1 . CYS 16 16 5071 1 . PHE 17 17 5071 1 . ARG 18 18 5071 1 . ILE 19 19 5071 1 . PHE 20 20 5071 1 . ASP 21 21 5071 1 . LYS 22 22 5071 1 . ASN 23 23 5071 1 . ALA 24 24 5071 1 . ASP 25 25 5071 1 . GLY 26 26 5071 1 . PHE 27 27 5071 1 . ILE 28 28 5071 1 . ASP 29 29 5071 1 . ILE 30 30 5071 1 . GLU 31 31 5071 1 . GLU 32 32 5071 1 . LEU 33 33 5071 1 . GLY 34 34 5071 1 . GLU 35 35 5071 1 . ILE 36 36 5071 1 . LEU 37 37 5071 1 . ARG 38 38 5071 1 . ALA 39 39 5071 1 . THR 40 40 5071 1 . GLY 41 41 5071 1 . GLU 42 42 5071 1 . HIS 43 43 5071 1 . VAL 44 44 5071 1 . ILE 45 45 5071 1 . GLU 46 46 5071 1 . GLU 47 47 5071 1 . ASP 48 48 5071 1 . ILE 49 49 5071 1 . GLU 50 50 5071 1 . ASP 51 51 5071 1 . LEU 52 52 5071 1 . MET 53 53 5071 1 . LYS 54 54 5071 1 . ASP 55 55 5071 1 . SER 56 56 5071 1 . ASP 57 57 5071 1 . LYS 58 58 5071 1 . ASN 59 59 5071 1 . ASN 60 60 5071 1 . ASP 61 61 5071 1 . GLY 62 62 5071 1 . ARG 63 63 5071 1 . ILE 64 64 5071 1 . ASP 65 65 5071 1 . PHE 66 66 5071 1 . ASP 67 67 5071 1 . GLU 68 68 5071 1 . PHE 69 69 5071 1 . LEU 70 70 5071 1 . LYS 71 71 5071 1 . MET 72 72 5071 1 . MET 73 73 5071 1 . GLU 74 74 5071 1 . GLY 75 75 5071 1 . VAL 76 76 5071 1 . GLN 77 77 5071 1 stop_ save_ save_TROPONIN_I _Entity.Sf_category entity _Entity.Sf_framecode TROPONIN_I _Entity.Entry_ID 5071 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'TROPONIN I' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GDEEKRNRAITARRQHLKSV MLQIAATELEKEEGRREAEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . SWISS-PROT P13412 . 'Troponin I, fast skeletal muscle (Troponin I, fast-twitch isoform)' . . . . . 72.50 182 100.00 100.00 6.50e-08 . . . . 5071 2 . . SWISS-PROT P27768 . 'Troponin I, fast skeletal muscle (Troponin I, fast-twitch isoform)' . . . . . 72.50 182 100.00 100.00 6.61e-08 . . . . 5071 2 . . REF NP_058881 . 'troponin 1, type 2 [Rattus norvegicus]' . . . . . 72.50 182 100.00 100.00 6.61e-08 . . . . 5071 2 . . SWISS-PROT P02643 . 'Troponin I, fast skeletal muscle (Troponin I, fast-twitch isoform)' . . . . . 100.00 182 100.00 100.00 2.09e-13 . . . . 5071 2 . . REF NP_001076252 . 'troponin I [Oryctolagus cuniculus]' . . . . . 100.00 182 100.00 100.00 2.09e-13 . . . . 5071 2 . . REF NP_033431 . 'troponin I, skeletal, fast 2 [Mus musculus]' . . . . . 72.50 182 100.00 100.00 6.50e-08 . . . . 5071 2 . . GenBank AAH28515 . 'Troponin I, skeletal, fast 2 [Mus musculus]' . . . . . 72.50 182 100.00 100.00 6.50e-08 . . . . 5071 2 . . PRF 1914142A . 'troponin I' . . . . . 100.00 182 100.00 100.00 2.09e-13 . . . . 5071 2 . . GenBank AAA42149 . 'troponin I' . . . . . 72.50 182 100.00 100.00 6.61e-08 . . . . 5071 2 . . GenBank AAB26824 . 'troponin I; TnI [Oryctolagus cuniculus]' . . . . . 100.00 182 100.00 100.00 2.09e-13 . . . . 5071 2 . . GenBank AAA31490 . 'troponin I' . . . . . 100.00 182 100.00 100.00 2.09e-13 . . . . 5071 2 . . GenBank AAA40485 . 'troponin I' . . . . . 72.50 182 100.00 100.00 6.50e-08 . . . . 5071 2 . . EMBL CAM23286 . 'troponin I, skeletal, fast 2 [Mus musculus]' . . . . . 72.50 182 100.00 100.00 6.50e-08 . . . . 5071 2 . . EMBL CAM23287 . 'troponin I, skeletal, fast 2 [Mus musculus]' . . . . . 72.50 135 100.00 100.00 5.46e-08 . . . . 5071 2 . . EMBL CAA32392 . 'troponin I [Oryctolagus cuniculus]' . . . . . 100.00 182 100.00 100.00 2.09e-13 . . . . 5071 2 . . EMBL CAM23285 . 'troponin I, skeletal, fast 2 [Mus musculus]' . . . . . 62.50 190 100.00 100.00 1.85e-05 . . . . 5071 2 . . PDB 1A2X . 'Complex Of Troponin C With A 47 Residue (1-47) Fragment Of Troponin I' . . . . . 100.00 47 100.00 100.00 3.39e-13 . . . . 5071 2 . . EMBL CAA24262 . 'unnamed protein product [Oryctolagus cuniculus]' . . . . . 60.00 24 100.00 100.00 4.98e-05 . . . . 5071 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'TROPONIN I' common 5071 2 TROPONIN abbreviation 5071 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 . GLY . 5071 2 2 . ASP . 5071 2 3 . GLU . 5071 2 4 . GLU . 5071 2 5 . LYS . 5071 2 6 . ARG . 5071 2 7 . ASN . 5071 2 8 . ARG . 5071 2 9 . ALA . 5071 2 10 . ILE . 5071 2 11 . THR . 5071 2 12 . ALA . 5071 2 13 . ARG . 5071 2 14 . ARG . 5071 2 15 . GLN . 5071 2 16 . HIS . 5071 2 17 . LEU . 5071 2 18 . LYS . 5071 2 19 . SER . 5071 2 20 . VAL . 5071 2 21 . MET . 5071 2 22 . LEU . 5071 2 23 . GLN . 5071 2 24 . ILE . 5071 2 25 . ALA . 5071 2 26 . ALA . 5071 2 27 . THR . 5071 2 28 . GLU . 5071 2 29 . LEU . 5071 2 30 . GLU . 5071 2 31 . LYS . 5071 2 32 . GLU . 5071 2 33 . GLU . 5071 2 34 . GLY . 5071 2 35 . ARG . 5071 2 36 . ARG . 5071 2 37 . GLU . 5071 2 38 . ALA . 5071 2 39 . GLU . 5071 2 40 . LYS . 5071 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 5071 2 . ASP 2 2 5071 2 . GLU 3 3 5071 2 . GLU 4 4 5071 2 . LYS 5 5 5071 2 . ARG 6 6 5071 2 . ASN 7 7 5071 2 . ARG 8 8 5071 2 . ALA 9 9 5071 2 . ILE 10 10 5071 2 . THR 11 11 5071 2 . ALA 12 12 5071 2 . ARG 13 13 5071 2 . ARG 14 14 5071 2 . GLN 15 15 5071 2 . HIS 16 16 5071 2 . LEU 17 17 5071 2 . LYS 18 18 5071 2 . SER 19 19 5071 2 . VAL 20 20 5071 2 . MET 21 21 5071 2 . LEU 22 22 5071 2 . GLN 23 23 5071 2 . ILE 24 24 5071 2 . ALA 25 25 5071 2 . ALA 26 26 5071 2 . THR 27 27 5071 2 . GLU 28 28 5071 2 . LEU 29 29 5071 2 . GLU 30 30 5071 2 . LYS 31 31 5071 2 . GLU 32 32 5071 2 . GLU 33 33 5071 2 . GLY 34 34 5071 2 . ARG 35 35 5071 2 . ARG 36 36 5071 2 . GLU 37 37 5071 2 . ALA 38 38 5071 2 . GLU 39 39 5071 2 . LYS 40 40 5071 2 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 5071 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 5071 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5071 _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 $TROPONIN_C . 9031 organism . 'Gallus gallus' Chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 5071 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 5071 _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 $TROPONIN_C . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . . . . . . . . . . . 'The terminal methionines are a cloning artifact.' . . 5071 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 5071 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 11:33:06 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Ca+2] SMILES ACDLabs 10.04 5071 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 5071 CA [Ca++] SMILES CACTVS 3.341 5071 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5071 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 5071 CA InChI=1S/Ca/q+2 InChI InChI 1.03 5071 CA BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 5071 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 5071 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5071 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5071 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5071 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'TROPONIN C' '[U-15N; U-13C]' . . 1 $TROPONIN_C . . 1.3 . . mM . . . . 5071 1 2 'TROPONIN I' . . . 2 $TROPONIN_I . . 1.9 . . mM . . . . 5071 1 3 KCl . . . . . . . 100 . . mM . . . . 5071 1 4 Imidazole . . . . . . . 10 . . mM . . . . 5071 1 5 DSS . . . . . . . 1 . . mM . . . . 5071 1 6 H2O . . . . . . . 90 . . % . . . . 5071 1 7 D2O . . . . . . . 10 . . % . . . . 5071 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5071 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 . n/a 5071 1 temperature 303 . K 5071 1 'ionic strength' 0.1 . M 5071 1 pressure 1 . atm 5071 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5071 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.1 _Software.Details 'Brunger, A.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5071 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5071 _Software.ID 2 _Software.Name NMRPipe _Software.Version '1.8 Rev 2000.081.21.00' _Software.Details 'Delaglio, F.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5071 2 stop_ save_ save_NMRview _Software.Sf_category software _Software.Sf_framecode NMRview _Software.Entry_ID 5071 _Software.ID 3 _Software.Name NMRview _Software.Version 4.0.3 _Software.Details 'Johnson, B.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5071 3 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 5071 _Software.ID 4 _Software.Name PIPP _Software.Version 4.2 _Software.Details 'Delaglio, F.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5071 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5071 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5071 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5071 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5071 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 800 . . . 5071 1 2 NMR_spectrometer_2 Varian INOVA . 500 . . . 5071 1 3 NMR_spectrometer_3 Varian UNITY . 600 . . . 5071 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 5071 _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 '3D 15N-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5071 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5071 1 3 HNHA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5071 1 4 HNHB . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5071 1 5 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5071 1 6 CBCACONNH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5071 1 7 DIPSI-HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5071 1 8 HCCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5071 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5071 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5071 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5071 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5071 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNHB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5071 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5071 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name CBCACONNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5071 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name DIPSI-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5071 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5071 _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 0.00 . direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5071 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5071 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5071 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5071 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5071 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 3 3 GLU N N 15 120.6600 . . 1 . . . . . . . . 5071 1 2 . 1 1 3 3 GLU H H 1 8.5300 . . 1 . . . . . . . . 5071 1 3 . 1 1 3 3 GLU CA C 13 56.5350 . . 1 . . . . . . . . 5071 1 4 . 1 1 3 3 GLU HA H 1 4.3700 . . 1 . . . . . . . . 5071 1 5 . 1 1 3 3 GLU CB C 13 30.3920 . . 1 . . . . . . . . 5071 1 6 . 1 1 3 3 GLU HB2 H 1 2.0860 . . 1 . . . . . . . . 5071 1 7 . 1 1 3 3 GLU HB3 H 1 1.9600 . . 1 . . . . . . . . 5071 1 8 . 1 1 3 3 GLU CG C 13 36.1050 . . 1 . . . . . . . . 5071 1 9 . 1 1 3 3 GLU HG2 H 1 2.2940 . . 2 . . . . . . . . 5071 1 10 . 1 1 4 4 ASP N N 15 121.8900 . . 1 . . . . . . . . 5071 1 11 . 1 1 4 4 ASP H H 1 8.4300 . . 1 . . . . . . . . 5071 1 12 . 1 1 4 4 ASP CA C 13 54.3680 . . 1 . . . . . . . . 5071 1 13 . 1 1 4 4 ASP HA H 1 4.5730 . . 1 . . . . . . . . 5071 1 14 . 1 1 4 4 ASP CB C 13 41.2730 . . 1 . . . . . . . . 5071 1 15 . 1 1 4 4 ASP HB2 H 1 2.6990 . . 1 . . . . . . . . 5071 1 16 . 1 1 4 4 ASP HB3 H 1 2.6160 . . 1 . . . . . . . . 5071 1 17 . 1 1 5 5 ALA N N 15 124.6930 . . 1 . . . . . . . . 5071 1 18 . 1 1 5 5 ALA H H 1 8.2300 . . 1 . . . . . . . . 5071 1 19 . 1 1 5 5 ALA CA C 13 52.6270 . . 1 . . . . . . . . 5071 1 20 . 1 1 5 5 ALA HA H 1 4.3350 . . 1 . . . . . . . . 5071 1 21 . 1 1 5 5 ALA CB C 13 19.3320 . . 1 . . . . . . . . 5071 1 22 . 1 1 5 5 ALA HB1 H 1 1.3900 . . 1 . . . . . . . . 5071 1 23 . 1 1 5 5 ALA HB2 H 1 1.3900 . . 1 . . . . . . . . 5071 1 24 . 1 1 5 5 ALA HB3 H 1 1.3900 . . 1 . . . . . . . . 5071 1 25 . 1 1 6 6 LYS N N 15 120.6070 . . 1 . . . . . . . . 5071 1 26 . 1 1 6 6 LYS H H 1 8.2800 . . 1 . . . . . . . . 5071 1 27 . 1 1 6 6 LYS CA C 13 56.2850 . . 1 . . . . . . . . 5071 1 28 . 1 1 6 6 LYS HA H 1 4.3350 . . 1 . . . . . . . . 5071 1 29 . 1 1 6 6 LYS CB C 13 33.3140 . . 1 . . . . . . . . 5071 1 30 . 1 1 6 6 LYS HB2 H 1 1.8480 . . 1 . . . . . . . . 5071 1 31 . 1 1 6 6 LYS HB3 H 1 1.7670 . . 1 . . . . . . . . 5071 1 32 . 1 1 6 6 LYS CG C 13 24.6830 . . 1 . . . . . . . . 5071 1 33 . 1 1 6 6 LYS HG2 H 1 1.4620 . . 2 . . . . . . . . 5071 1 34 . 1 1 6 6 LYS CD C 13 29.0080 . . 1 . . . . . . . . 5071 1 35 . 1 1 6 6 LYS HD2 H 1 1.6960 . . 2 . . . . . . . . 5071 1 36 . 1 1 6 6 LYS CE C 13 42.2600 . . 1 . . . . . . . . 5071 1 37 . 1 1 6 6 LYS HE2 H 1 3.0220 . . 2 . . . . . . . . 5071 1 38 . 1 1 7 7 GLY N N 15 109.3940 . . 1 . . . . . . . . 5071 1 39 . 1 1 7 7 GLY H H 1 8.2200 . . 1 . . . . . . . . 5071 1 40 . 1 1 7 7 GLY CA C 13 44.5670 . . 1 . . . . . . . . 5071 1 41 . 1 1 7 7 GLY HA2 H 1 4.0070 . . 2 . . . . . . . . 5071 1 42 . 1 1 8 8 LYS N N 15 121.3100 . . 1 . . . . . . . . 5071 1 43 . 1 1 8 8 LYS H H 1 8.8770 . . 1 . . . . . . . . 5071 1 44 . 1 1 8 8 LYS CA C 13 55.8410 . . 1 . . . . . . . . 5071 1 45 . 1 1 8 8 LYS HA H 1 4.4510 . . 1 . . . . . . . . 5071 1 46 . 1 1 8 8 LYS CB C 13 33.8370 . . 1 . . . . . . . . 5071 1 47 . 1 1 8 8 LYS HB2 H 1 1.8210 . . 2 . . . . . . . . 5071 1 48 . 1 1 8 8 LYS CG C 13 25.6030 . . 1 . . . . . . . . 5071 1 49 . 1 1 8 8 LYS HG2 H 1 1.5740 . . 1 . . . . . . . . 5071 1 50 . 1 1 8 8 LYS HG3 H 1 1.5270 . . 1 . . . . . . . . 5071 1 51 . 1 1 8 8 LYS CD C 13 28.9330 . . 1 . . . . . . . . 5071 1 52 . 1 1 8 8 LYS HD2 H 1 1.6470 . . 2 . . . . . . . . 5071 1 53 . 1 1 8 8 LYS CE C 13 42.7300 . . 1 . . . . . . . . 5071 1 54 . 1 1 8 8 LYS HE2 H 1 3.0250 . . 2 . . . . . . . . 5071 1 55 . 1 1 9 9 SER N N 15 117.4750 . . 1 . . . . . . . . 5071 1 56 . 1 1 9 9 SER H H 1 8.8780 . . 1 . . . . . . . . 5071 1 57 . 1 1 9 9 SER CA C 13 57.7340 . . 1 . . . . . . . . 5071 1 58 . 1 1 9 9 SER HA H 1 4.4780 . . 1 . . . . . . . . 5071 1 59 . 1 1 9 9 SER CB C 13 65.2690 . . 1 . . . . . . . . 5071 1 60 . 1 1 9 9 SER HB2 H 1 4.4150 . . 1 . . . . . . . . 5071 1 61 . 1 1 9 9 SER HB3 H 1 4.0940 . . 1 . . . . . . . . 5071 1 62 . 1 1 10 10 GLU N N 15 122.0130 . . 1 . . . . . . . . 5071 1 63 . 1 1 10 10 GLU H H 1 8.9970 . . 1 . . . . . . . . 5071 1 64 . 1 1 10 10 GLU CA C 13 60.5750 . . 1 . . . . . . . . 5071 1 65 . 1 1 10 10 GLU HA H 1 3.9540 . . 1 . . . . . . . . 5071 1 66 . 1 1 10 10 GLU CB C 13 29.3430 . . 1 . . . . . . . . 5071 1 67 . 1 1 10 10 GLU HB2 H 1 2.1740 . . 1 . . . . . . . . 5071 1 68 . 1 1 10 10 GLU HB3 H 1 2.0980 . . 1 . . . . . . . . 5071 1 69 . 1 1 10 10 GLU CG C 13 37.0360 . . 1 . . . . . . . . 5071 1 70 . 1 1 10 10 GLU HG2 H 1 2.5050 . . 1 . . . . . . . . 5071 1 71 . 1 1 10 10 GLU HG3 H 1 2.3830 . . 1 . . . . . . . . 5071 1 72 . 1 1 11 11 GLU N N 15 118.7200 . . 1 . . . . . . . . 5071 1 73 . 1 1 11 11 GLU H H 1 8.5300 . . 1 . . . . . . . . 5071 1 74 . 1 1 11 11 GLU CA C 13 59.6610 . . 1 . . . . . . . . 5071 1 75 . 1 1 11 11 GLU HA H 1 4.1020 . . 1 . . . . . . . . 5071 1 76 . 1 1 11 11 GLU CB C 13 29.4600 . . 1 . . . . . . . . 5071 1 77 . 1 1 11 11 GLU HB2 H 1 2.1330 . . 1 . . . . . . . . 5071 1 78 . 1 1 11 11 GLU HB3 H 1 1.9900 . . 1 . . . . . . . . 5071 1 79 . 1 1 11 11 GLU CG C 13 36.5600 . . 1 . . . . . . . . 5071 1 80 . 1 1 11 11 GLU HG2 H 1 2.3250 . . 2 . . . . . . . . 5071 1 81 . 1 1 12 12 GLU N N 15 120.4820 . . 1 . . . . . . . . 5071 1 82 . 1 1 12 12 GLU H H 1 7.8850 . . 1 . . . . . . . . 5071 1 83 . 1 1 12 12 GLU CA C 13 59.4570 . . 1 . . . . . . . . 5071 1 84 . 1 1 12 12 GLU HA H 1 4.1840 . . 1 . . . . . . . . 5071 1 85 . 1 1 12 12 GLU CB C 13 30.1010 . . 1 . . . . . . . . 5071 1 86 . 1 1 12 12 GLU HB2 H 1 2.3400 . . 1 . . . . . . . . 5071 1 87 . 1 1 12 12 GLU HB3 H 1 2.0650 . . 1 . . . . . . . . 5071 1 88 . 1 1 12 12 GLU CG C 13 37.3100 . . 1 . . . . . . . . 5071 1 89 . 1 1 12 12 GLU HG2 H 1 2.4500 . . 2 . . . . . . . . 5071 1 90 . 1 1 13 13 LEU N N 15 120.2730 . . 1 . . . . . . . . 5071 1 91 . 1 1 13 13 LEU H H 1 8.7600 . . 1 . . . . . . . . 5071 1 92 . 1 1 13 13 LEU CA C 13 58.4260 . . 1 . . . . . . . . 5071 1 93 . 1 1 13 13 LEU HA H 1 4.3340 . . 1 . . . . . . . . 5071 1 94 . 1 1 13 13 LEU CB C 13 41.2030 . . 1 . . . . . . . . 5071 1 95 . 1 1 13 13 LEU HB2 H 1 2.2020 . . 1 . . . . . . . . 5071 1 96 . 1 1 13 13 LEU HB3 H 1 1.5710 . . 1 . . . . . . . . 5071 1 97 . 1 1 13 13 LEU CG C 13 27.3230 . . 1 . . . . . . . . 5071 1 98 . 1 1 13 13 LEU HG H 1 1.8570 . . 1 . . . . . . . . 5071 1 99 . 1 1 13 13 LEU CD1 C 13 23.0780 . . 1 . . . . . . . . 5071 1 100 . 1 1 13 13 LEU HD11 H 1 0.8900 . . 2 . . . . . . . . 5071 1 101 . 1 1 13 13 LEU HD12 H 1 0.8900 . . 2 . . . . . . . . 5071 1 102 . 1 1 13 13 LEU HD13 H 1 0.8900 . . 2 . . . . . . . . 5071 1 103 . 1 1 13 13 LEU CD2 C 13 26.6690 . . 1 . . . . . . . . 5071 1 104 . 1 1 13 13 LEU HD21 H 1 0.7850 . . 2 . . . . . . . . 5071 1 105 . 1 1 13 13 LEU HD22 H 1 0.7850 . . 2 . . . . . . . . 5071 1 106 . 1 1 13 13 LEU HD23 H 1 0.7850 . . 2 . . . . . . . . 5071 1 107 . 1 1 14 14 ALA N N 15 124.5000 . . 1 . . . . . . . . 5071 1 108 . 1 1 14 14 ALA H H 1 9.0350 . . 1 . . . . . . . . 5071 1 109 . 1 1 14 14 ALA CA C 13 55.8310 . . 1 . . . . . . . . 5071 1 110 . 1 1 14 14 ALA HA H 1 4.1310 . . 1 . . . . . . . . 5071 1 111 . 1 1 14 14 ALA CB C 13 17.4290 . . 1 . . . . . . . . 5071 1 112 . 1 1 14 14 ALA HB1 H 1 1.4450 . . 1 . . . . . . . . 5071 1 113 . 1 1 14 14 ALA HB2 H 1 1.4450 . . 1 . . . . . . . . 5071 1 114 . 1 1 14 14 ALA HB3 H 1 1.4450 . . 1 . . . . . . . . 5071 1 115 . 1 1 15 15 ASN N N 15 117.9430 . . 1 . . . . . . . . 5071 1 116 . 1 1 15 15 ASN H H 1 7.6490 . . 1 . . . . . . . . 5071 1 117 . 1 1 15 15 ASN CA C 13 55.9270 . . 1 . . . . . . . . 5071 1 118 . 1 1 15 15 ASN HA H 1 4.5610 . . 1 . . . . . . . . 5071 1 119 . 1 1 15 15 ASN CB C 13 38.2130 . . 1 . . . . . . . . 5071 1 120 . 1 1 15 15 ASN HB3 H 1 3.0770 . . 1 . . . . . . . . 5071 1 121 . 1 1 15 15 ASN HB2 H 1 2.7880 . . 1 . . . . . . . . 5071 1 122 . 1 1 16 16 CYS N N 15 117.0740 . . 1 . . . . . . . . 5071 1 123 . 1 1 16 16 CYS H H 1 7.8900 . . 1 . . . . . . . . 5071 1 124 . 1 1 16 16 CYS CA C 13 63.2500 . . 1 . . . . . . . . 5071 1 125 . 1 1 16 16 CYS HA H 1 3.6750 . . 1 . . . . . . . . 5071 1 126 . 1 1 16 16 CYS CB C 13 26.3310 . . 1 . . . . . . . . 5071 1 127 . 1 1 16 16 CYS HB3 H 1 3.4180 . . 1 . . . . . . . . 5071 1 128 . 1 1 16 16 CYS HB2 H 1 2.3550 . . 1 . . . . . . . . 5071 1 129 . 1 1 17 17 PHE N N 15 120.0250 . . 1 . . . . . . . . 5071 1 130 . 1 1 17 17 PHE H H 1 8.6400 . . 1 . . . . . . . . 5071 1 131 . 1 1 17 17 PHE CA C 13 62.3570 . . 1 . . . . . . . . 5071 1 132 . 1 1 17 17 PHE HA H 1 3.1300 . . 1 . . . . . . . . 5071 1 133 . 1 1 17 17 PHE CB C 13 39.5550 . . 1 . . . . . . . . 5071 1 134 . 1 1 17 17 PHE HB2 H 1 3.0020 . . 1 . . . . . . . . 5071 1 135 . 1 1 17 17 PHE HB3 H 1 2.7950 . . 1 . . . . . . . . 5071 1 136 . 1 1 18 18 ARG N N 15 114.6120 . . 1 . . . . . . . . 5071 1 137 . 1 1 18 18 ARG H H 1 7.4800 . . 1 . . . . . . . . 5071 1 138 . 1 1 18 18 ARG CA C 13 58.8710 . . 1 . . . . . . . . 5071 1 139 . 1 1 18 18 ARG HA H 1 3.9740 . . 1 . . . . . . . . 5071 1 140 . 1 1 18 18 ARG CB C 13 29.8750 . . 1 . . . . . . . . 5071 1 141 . 1 1 18 18 ARG HB2 H 1 2.0150 . . 1 . . . . . . . . 5071 1 142 . 1 1 18 18 ARG HB3 H 1 1.8800 . . 1 . . . . . . . . 5071 1 143 . 1 1 18 18 ARG CG C 13 27.4200 . . 1 . . . . . . . . 5071 1 144 . 1 1 18 18 ARG HG2 H 1 1.7300 . . 1 . . . . . . . . 5071 1 145 . 1 1 18 18 ARG HG3 H 1 1.6200 . . 1 . . . . . . . . 5071 1 146 . 1 1 18 18 ARG CD C 13 43.2700 . . 1 . . . . . . . . 5071 1 147 . 1 1 18 18 ARG HD2 H 1 3.2400 . . 1 . . . . . . . . 5071 1 148 . 1 1 18 18 ARG HD3 H 1 3.1650 . . 1 . . . . . . . . 5071 1 149 . 1 1 19 19 ILE N N 15 117.1360 . . 1 . . . . . . . . 5071 1 150 . 1 1 19 19 ILE H H 1 7.0560 . . 1 . . . . . . . . 5071 1 151 . 1 1 19 19 ILE CA C 13 61.7940 . . 1 . . . . . . . . 5071 1 152 . 1 1 19 19 ILE HA H 1 3.7560 . . 1 . . . . . . . . 5071 1 153 . 1 1 19 19 ILE CB C 13 36.5700 . . 1 . . . . . . . . 5071 1 154 . 1 1 19 19 ILE HB H 1 1.8700 . . 1 . . . . . . . . 5071 1 155 . 1 1 19 19 ILE CG1 C 13 27.8780 . . 1 . . . . . . . . 5071 1 156 . 1 1 19 19 ILE HG12 H 1 1.4730 . . 1 . . . . . . . . 5071 1 157 . 1 1 19 19 ILE HG13 H 1 1.3780 . . 1 . . . . . . . . 5071 1 158 . 1 1 19 19 ILE CD1 C 13 11.3200 . . 1 . . . . . . . . 5071 1 159 . 1 1 19 19 ILE HD11 H 1 0.7070 . . 1 . . . . . . . . 5071 1 160 . 1 1 19 19 ILE HD12 H 1 0.7070 . . 1 . . . . . . . . 5071 1 161 . 1 1 19 19 ILE HD13 H 1 0.7070 . . 1 . . . . . . . . 5071 1 162 . 1 1 19 19 ILE CG2 C 13 17.7410 . . 1 . . . . . . . . 5071 1 163 . 1 1 19 19 ILE HG21 H 1 0.7780 . . 1 . . . . . . . . 5071 1 164 . 1 1 19 19 ILE HG22 H 1 0.7780 . . 1 . . . . . . . . 5071 1 165 . 1 1 19 19 ILE HG23 H 1 0.7780 . . 1 . . . . . . . . 5071 1 166 . 1 1 20 20 PHE N N 15 117.9920 . . 1 . . . . . . . . 5071 1 167 . 1 1 20 20 PHE H H 1 7.1600 . . 1 . . . . . . . . 5071 1 168 . 1 1 20 20 PHE CA C 13 56.4130 . . 1 . . . . . . . . 5071 1 169 . 1 1 20 20 PHE HA H 1 4.4730 . . 1 . . . . . . . . 5071 1 170 . 1 1 20 20 PHE CB C 13 39.0100 . . 1 . . . . . . . . 5071 1 171 . 1 1 20 20 PHE HB2 H 1 2.8100 . . 1 . . . . . . . . 5071 1 172 . 1 1 20 20 PHE HB3 H 1 2.6600 . . 1 . . . . . . . . 5071 1 173 . 1 1 21 21 ASP N N 15 116.6160 . . 1 . . . . . . . . 5071 1 174 . 1 1 21 21 ASP H H 1 7.7380 . . 1 . . . . . . . . 5071 1 175 . 1 1 21 21 ASP CA C 13 52.0400 . . 1 . . . . . . . . 5071 1 176 . 1 1 21 21 ASP HA H 1 4.3800 . . 1 . . . . . . . . 5071 1 177 . 1 1 21 21 ASP CB C 13 38.3270 . . 1 . . . . . . . . 5071 1 178 . 1 1 21 21 ASP HB2 H 1 2.4400 . . 1 . . . . . . . . 5071 1 179 . 1 1 21 21 ASP HB3 H 1 1.4900 . . 1 . . . . . . . . 5071 1 180 . 1 1 22 22 LYS N N 15 126.1430 . . 1 . . . . . . . . 5071 1 181 . 1 1 22 22 LYS H H 1 7.4090 . . 1 . . . . . . . . 5071 1 182 . 1 1 22 22 LYS CA C 13 59.1640 . . 1 . . . . . . . . 5071 1 183 . 1 1 22 22 LYS HA H 1 3.9620 . . 1 . . . . . . . . 5071 1 184 . 1 1 22 22 LYS CB C 13 33.0700 . . 1 . . . . . . . . 5071 1 185 . 1 1 22 22 LYS HB2 H 1 1.9110 . . 2 . . . . . . . . 5071 1 186 . 1 1 22 22 LYS CG C 13 24.6340 . . 1 . . . . . . . . 5071 1 187 . 1 1 22 22 LYS HG2 H 1 1.6400 . . 1 . . . . . . . . 5071 1 188 . 1 1 22 22 LYS HG3 H 1 1.5180 . . 1 . . . . . . . . 5071 1 189 . 1 1 22 22 LYS CD C 13 28.9710 . . 1 . . . . . . . . 5071 1 190 . 1 1 22 22 LYS HD2 H 1 1.7770 . . 2 . . . . . . . . 5071 1 191 . 1 1 22 22 LYS CE C 13 41.7250 . . 1 . . . . . . . . 5071 1 192 . 1 1 22 22 LYS HE2 H 1 3.0500 . . 2 . . . . . . . . 5071 1 193 . 1 1 23 23 ASN N N 15 113.1220 . . 1 . . . . . . . . 5071 1 194 . 1 1 23 23 ASN H H 1 7.9600 . . 1 . . . . . . . . 5071 1 195 . 1 1 23 23 ASN CA C 13 51.6800 . . 1 . . . . . . . . 5071 1 196 . 1 1 23 23 ASN HA H 1 4.7000 . . 1 . . . . . . . . 5071 1 197 . 1 1 23 23 ASN CB C 13 37.0140 . . 1 . . . . . . . . 5071 1 198 . 1 1 23 23 ASN HB2 H 1 3.3170 . . 1 . . . . . . . . 5071 1 199 . 1 1 23 23 ASN HB3 H 1 2.8570 . . 1 . . . . . . . . 5071 1 200 . 1 1 24 24 ALA N N 15 121.6770 . . 1 . . . . . . . . 5071 1 201 . 1 1 24 24 ALA H H 1 7.8900 . . 1 . . . . . . . . 5071 1 202 . 1 1 24 24 ALA CA C 13 53.2800 . . 1 . . . . . . . . 5071 1 203 . 1 1 24 24 ALA HA H 1 4.0470 . . 1 . . . . . . . . 5071 1 204 . 1 1 24 24 ALA CB C 13 16.9840 . . 1 . . . . . . . . 5071 1 205 . 1 1 24 24 ALA HB1 H 1 1.3750 . . 1 . . . . . . . . 5071 1 206 . 1 1 24 24 ALA HB2 H 1 1.3750 . . 1 . . . . . . . . 5071 1 207 . 1 1 24 24 ALA HB3 H 1 1.3750 . . 1 . . . . . . . . 5071 1 208 . 1 1 25 25 ASP N N 15 118.3620 . . 1 . . . . . . . . 5071 1 209 . 1 1 25 25 ASP H H 1 8.5130 . . 1 . . . . . . . . 5071 1 210 . 1 1 25 25 ASP CA C 13 53.2570 . . 1 . . . . . . . . 5071 1 211 . 1 1 25 25 ASP HA H 1 4.6770 . . 1 . . . . . . . . 5071 1 212 . 1 1 25 25 ASP CB C 13 40.9280 . . 1 . . . . . . . . 5071 1 213 . 1 1 25 25 ASP HB2 H 1 3.2220 . . 1 . . . . . . . . 5071 1 214 . 1 1 25 25 ASP HB3 H 1 2.4780 . . 1 . . . . . . . . 5071 1 215 . 1 1 26 26 GLY N N 15 112.2100 . . 1 . . . . . . . . 5071 1 216 . 1 1 26 26 GLY H H 1 10.4800 . . 1 . . . . . . . . 5071 1 217 . 1 1 26 26 GLY CA C 13 44.8180 . . 1 . . . . . . . . 5071 1 218 . 1 1 26 26 GLY HA2 H 1 4.0040 . . 1 . . . . . . . . 5071 1 219 . 1 1 26 26 GLY HA3 H 1 3.4180 . . 1 . . . . . . . . 5071 1 220 . 1 1 27 27 PHE N N 15 115.6450 . . 1 . . . . . . . . 5071 1 221 . 1 1 27 27 PHE H H 1 8.0480 . . 1 . . . . . . . . 5071 1 222 . 1 1 27 27 PHE CA C 13 55.7500 . . 1 . . . . . . . . 5071 1 223 . 1 1 27 27 PHE HA H 1 5.5260 . . 1 . . . . . . . . 5071 1 224 . 1 1 27 27 PHE CB C 13 43.9550 . . 1 . . . . . . . . 5071 1 225 . 1 1 27 27 PHE HB3 H 1 2.7970 . . 1 . . . . . . . . 5071 1 226 . 1 1 27 27 PHE HB2 H 1 2.6790 . . 1 . . . . . . . . 5071 1 227 . 1 1 28 28 ILE N N 15 125.2870 . . 1 . . . . . . . . 5071 1 228 . 1 1 28 28 ILE H H 1 10.0270 . . 1 . . . . . . . . 5071 1 229 . 1 1 28 28 ILE CA C 13 60.7660 . . 1 . . . . . . . . 5071 1 230 . 1 1 28 28 ILE HA H 1 4.8670 . . 1 . . . . . . . . 5071 1 231 . 1 1 28 28 ILE CB C 13 39.3430 . . 1 . . . . . . . . 5071 1 232 . 1 1 28 28 ILE HB H 1 1.8590 . . 1 . . . . . . . . 5071 1 233 . 1 1 28 28 ILE CG1 C 13 26.6000 . . 1 . . . . . . . . 5071 1 234 . 1 1 28 28 ILE HG12 H 1 1.1900 . . 1 . . . . . . . . 5071 1 235 . 1 1 28 28 ILE HG13 H 1 0.2360 . . 1 . . . . . . . . 5071 1 236 . 1 1 28 28 ILE CD1 C 13 15.7300 . . 1 . . . . . . . . 5071 1 237 . 1 1 28 28 ILE HD11 H 1 0.5120 . . 1 . . . . . . . . 5071 1 238 . 1 1 28 28 ILE HD12 H 1 0.5120 . . 1 . . . . . . . . 5071 1 239 . 1 1 28 28 ILE HD13 H 1 0.5120 . . 1 . . . . . . . . 5071 1 240 . 1 1 28 28 ILE CG2 C 13 17.7180 . . 1 . . . . . . . . 5071 1 241 . 1 1 28 28 ILE HG21 H 1 0.8520 . . 1 . . . . . . . . 5071 1 242 . 1 1 28 28 ILE HG22 H 1 0.8520 . . 1 . . . . . . . . 5071 1 243 . 1 1 28 28 ILE HG23 H 1 0.8520 . . 1 . . . . . . . . 5071 1 244 . 1 1 29 29 ASP N N 15 128.7770 . . 1 . . . . . . . . 5071 1 245 . 1 1 29 29 ASP H H 1 9.0320 . . 1 . . . . . . . . 5071 1 246 . 1 1 29 29 ASP CA C 13 52.2500 . . 1 . . . . . . . . 5071 1 247 . 1 1 29 29 ASP HA H 1 4.9710 . . 1 . . . . . . . . 5071 1 248 . 1 1 29 29 ASP CB C 13 42.0030 . . 1 . . . . . . . . 5071 1 249 . 1 1 29 29 ASP HB3 H 1 3.4750 . . 1 . . . . . . . . 5071 1 250 . 1 1 29 29 ASP HB2 H 1 2.4830 . . 1 . . . . . . . . 5071 1 251 . 1 1 30 30 ILE N N 15 117.4330 . . 1 . . . . . . . . 5071 1 252 . 1 1 30 30 ILE H H 1 8.9000 . . 1 . . . . . . . . 5071 1 253 . 1 1 30 30 ILE CA C 13 64.0200 . . 1 . . . . . . . . 5071 1 254 . 1 1 30 30 ILE HA H 1 3.9360 . . 1 . . . . . . . . 5071 1 255 . 1 1 30 30 ILE CB C 13 38.6640 . . 1 . . . . . . . . 5071 1 256 . 1 1 30 30 ILE HB H 1 1.9600 . . 1 . . . . . . . . 5071 1 257 . 1 1 30 30 ILE CG1 C 13 30.4480 . . 1 . . . . . . . . 5071 1 258 . 1 1 30 30 ILE HG12 H 1 1.4390 . . 2 . . . . . . . . 5071 1 259 . 1 1 30 30 ILE CD1 C 13 14.6810 . . 1 . . . . . . . . 5071 1 260 . 1 1 30 30 ILE HD11 H 1 0.9160 . . 1 . . . . . . . . 5071 1 261 . 1 1 30 30 ILE HD12 H 1 0.9160 . . 1 . . . . . . . . 5071 1 262 . 1 1 30 30 ILE HD13 H 1 0.9160 . . 1 . . . . . . . . 5071 1 263 . 1 1 30 30 ILE CG2 C 13 17.7470 . . 1 . . . . . . . . 5071 1 264 . 1 1 30 30 ILE HG21 H 1 0.9990 . . 1 . . . . . . . . 5071 1 265 . 1 1 30 30 ILE HG22 H 1 0.9990 . . 1 . . . . . . . . 5071 1 266 . 1 1 30 30 ILE HG23 H 1 0.9990 . . 1 . . . . . . . . 5071 1 267 . 1 1 31 31 GLU N N 15 126.1620 . . 1 . . . . . . . . 5071 1 268 . 1 1 31 31 GLU H H 1 8.0300 . . 1 . . . . . . . . 5071 1 269 . 1 1 31 31 GLU CA C 13 59.4840 . . 1 . . . . . . . . 5071 1 270 . 1 1 31 31 GLU HA H 1 4.1330 . . 1 . . . . . . . . 5071 1 271 . 1 1 31 31 GLU CB C 13 29.0290 . . 1 . . . . . . . . 5071 1 272 . 1 1 31 31 GLU HB2 H 1 2.1850 . . 2 . . . . . . . . 5071 1 273 . 1 1 31 31 GLU CG C 13 36.6600 . . 1 . . . . . . . . 5071 1 274 . 1 1 31 31 GLU HG2 H 1 2.3050 . . 1 . . . . . . . . 5071 1 275 . 1 1 31 31 GLU HG3 H 1 2.2490 . . 1 . . . . . . . . 5071 1 276 . 1 1 32 32 GLU N N 15 122.6130 . . 1 . . . . . . . . 5071 1 277 . 1 1 32 32 GLU H H 1 8.8770 . . 1 . . . . . . . . 5071 1 278 . 1 1 32 32 GLU CA C 13 59.0870 . . 1 . . . . . . . . 5071 1 279 . 1 1 32 32 GLU HA H 1 3.9750 . . 1 . . . . . . . . 5071 1 280 . 1 1 32 32 GLU CB C 13 29.6970 . . 1 . . . . . . . . 5071 1 281 . 1 1 32 32 GLU HB2 H 1 2.4170 . . 1 . . . . . . . . 5071 1 282 . 1 1 32 32 GLU HB3 H 1 2.0940 . . 1 . . . . . . . . 5071 1 283 . 1 1 32 32 GLU CG C 13 37.3000 . . 1 . . . . . . . . 5071 1 284 . 1 1 32 32 GLU HG2 H 1 2.8290 . . 1 . . . . . . . . 5071 1 285 . 1 1 32 32 GLU HG3 H 1 2.2450 . . 1 . . . . . . . . 5071 1 286 . 1 1 33 33 LEU N N 15 119.1280 . . 1 . . . . . . . . 5071 1 287 . 1 1 33 33 LEU H H 1 8.7900 . . 1 . . . . . . . . 5071 1 288 . 1 1 33 33 LEU CA C 13 57.8330 . . 1 . . . . . . . . 5071 1 289 . 1 1 33 33 LEU HA H 1 3.9000 . . 1 . . . . . . . . 5071 1 290 . 1 1 33 33 LEU CB C 13 42.4610 . . 1 . . . . . . . . 5071 1 291 . 1 1 33 33 LEU HB2 H 1 1.8260 . . 1 . . . . . . . . 5071 1 292 . 1 1 33 33 LEU HB3 H 1 1.4380 . . 1 . . . . . . . . 5071 1 293 . 1 1 33 33 LEU CG C 13 26.7280 . . 1 . . . . . . . . 5071 1 294 . 1 1 33 33 LEU HG H 1 1.5700 . . 1 . . . . . . . . 5071 1 295 . 1 1 33 33 LEU CD1 C 13 26.3680 . . 1 . . . . . . . . 5071 1 296 . 1 1 33 33 LEU HD11 H 1 0.8770 . . 2 . . . . . . . . 5071 1 297 . 1 1 33 33 LEU HD12 H 1 0.8770 . . 2 . . . . . . . . 5071 1 298 . 1 1 33 33 LEU HD13 H 1 0.8770 . . 2 . . . . . . . . 5071 1 299 . 1 1 33 33 LEU CD2 C 13 23.3100 . . 1 . . . . . . . . 5071 1 300 . 1 1 33 33 LEU HD21 H 1 0.8070 . . 2 . . . . . . . . 5071 1 301 . 1 1 33 33 LEU HD22 H 1 0.8070 . . 2 . . . . . . . . 5071 1 302 . 1 1 33 33 LEU HD23 H 1 0.8070 . . 2 . . . . . . . . 5071 1 303 . 1 1 34 34 GLY N N 15 103.9080 . . 1 . . . . . . . . 5071 1 304 . 1 1 34 34 GLY H H 1 8.1260 . . 1 . . . . . . . . 5071 1 305 . 1 1 34 34 GLY CA C 13 47.8370 . . 1 . . . . . . . . 5071 1 306 . 1 1 34 34 GLY HA2 H 1 4.0610 . . 1 . . . . . . . . 5071 1 307 . 1 1 34 34 GLY HA3 H 1 3.6410 . . 1 . . . . . . . . 5071 1 308 . 1 1 35 35 GLU N N 15 120.7930 . . 1 . . . . . . . . 5071 1 309 . 1 1 35 35 GLU H H 1 7.9600 . . 1 . . . . . . . . 5071 1 310 . 1 1 35 35 GLU CA C 13 59.5660 . . 1 . . . . . . . . 5071 1 311 . 1 1 35 35 GLU HA H 1 3.9900 . . 1 . . . . . . . . 5071 1 312 . 1 1 35 35 GLU CB C 13 29.6500 . . 1 . . . . . . . . 5071 1 313 . 1 1 35 35 GLU HB2 H 1 2.1970 . . 1 . . . . . . . . 5071 1 314 . 1 1 35 35 GLU HB3 H 1 2.1000 . . 1 . . . . . . . . 5071 1 315 . 1 1 35 35 GLU CG C 13 36.5530 . . 1 . . . . . . . . 5071 1 316 . 1 1 35 35 GLU HG2 H 1 2.4190 . . 1 . . . . . . . . 5071 1 317 . 1 1 35 35 GLU HG3 H 1 2.2940 . . 1 . . . . . . . . 5071 1 318 . 1 1 36 36 ILE N N 15 119.1240 . . 1 . . . . . . . . 5071 1 319 . 1 1 36 36 ILE H H 1 7.9000 . . 1 . . . . . . . . 5071 1 320 . 1 1 36 36 ILE CA C 13 64.0900 . . 1 . . . . . . . . 5071 1 321 . 1 1 36 36 ILE HA H 1 3.7740 . . 1 . . . . . . . . 5071 1 322 . 1 1 36 36 ILE CB C 13 38.3700 . . 1 . . . . . . . . 5071 1 323 . 1 1 36 36 ILE HB H 1 1.7660 . . 1 . . . . . . . . 5071 1 324 . 1 1 36 36 ILE CG1 C 13 28.1400 . . 1 . . . . . . . . 5071 1 325 . 1 1 36 36 ILE HG12 H 1 1.6600 . . 1 . . . . . . . . 5071 1 326 . 1 1 36 36 ILE HG13 H 1 1.0780 . . 1 . . . . . . . . 5071 1 327 . 1 1 36 36 ILE CD1 C 13 13.6700 . . 1 . . . . . . . . 5071 1 328 . 1 1 36 36 ILE HD11 H 1 0.4890 . . 1 . . . . . . . . 5071 1 329 . 1 1 36 36 ILE HD12 H 1 0.4890 . . 1 . . . . . . . . 5071 1 330 . 1 1 36 36 ILE HD13 H 1 0.4890 . . 1 . . . . . . . . 5071 1 331 . 1 1 36 36 ILE CG2 C 13 18.5240 . . 1 . . . . . . . . 5071 1 332 . 1 1 36 36 ILE HG21 H 1 0.5850 . . 1 . . . . . . . . 5071 1 333 . 1 1 36 36 ILE HG22 H 1 0.5850 . . 1 . . . . . . . . 5071 1 334 . 1 1 36 36 ILE HG23 H 1 0.5850 . . 1 . . . . . . . . 5071 1 335 . 1 1 37 37 LEU N N 15 116.5400 . . 1 . . . . . . . . 5071 1 336 . 1 1 37 37 LEU H H 1 7.8500 . . 1 . . . . . . . . 5071 1 337 . 1 1 37 37 LEU CA C 13 57.4550 . . 1 . . . . . . . . 5071 1 338 . 1 1 37 37 LEU HA H 1 4.0080 . . 1 . . . . . . . . 5071 1 339 . 1 1 37 37 LEU CB C 13 41.8380 . . 1 . . . . . . . . 5071 1 340 . 1 1 37 37 LEU HB3 H 1 1.8370 . . 1 . . . . . . . . 5071 1 341 . 1 1 37 37 LEU HB2 H 1 1.3410 . . 1 . . . . . . . . 5071 1 342 . 1 1 37 37 LEU CG C 13 27.8230 . . 1 . . . . . . . . 5071 1 343 . 1 1 37 37 LEU HG H 1 1.7480 . . 1 . . . . . . . . 5071 1 344 . 1 1 37 37 LEU CD1 C 13 26.3650 . . 1 . . . . . . . . 5071 1 345 . 1 1 37 37 LEU HD11 H 1 0.8060 . . 2 . . . . . . . . 5071 1 346 . 1 1 37 37 LEU HD12 H 1 0.8060 . . 2 . . . . . . . . 5071 1 347 . 1 1 37 37 LEU HD13 H 1 0.8060 . . 2 . . . . . . . . 5071 1 348 . 1 1 37 37 LEU CD2 C 13 24.1200 . . 1 . . . . . . . . 5071 1 349 . 1 1 37 37 LEU HD21 H 1 0.7830 . . 2 . . . . . . . . 5071 1 350 . 1 1 37 37 LEU HD22 H 1 0.7830 . . 2 . . . . . . . . 5071 1 351 . 1 1 37 37 LEU HD23 H 1 0.7830 . . 2 . . . . . . . . 5071 1 352 . 1 1 38 38 ARG N N 15 119.0100 . . 1 . . . . . . . . 5071 1 353 . 1 1 38 38 ARG H H 1 8.4580 . . 1 . . . . . . . . 5071 1 354 . 1 1 38 38 ARG CA C 13 59.3000 . . 1 . . . . . . . . 5071 1 355 . 1 1 38 38 ARG HA H 1 4.1540 . . 1 . . . . . . . . 5071 1 356 . 1 1 38 38 ARG CB C 13 30.0110 . . 1 . . . . . . . . 5071 1 357 . 1 1 38 38 ARG HB2 H 1 1.8960 . . 2 . . . . . . . . 5071 1 358 . 1 1 38 38 ARG CG C 13 29.5400 . . 1 . . . . . . . . 5071 1 359 . 1 1 38 38 ARG HG2 H 1 1.5600 . . 1 . . . . . . . . 5071 1 360 . 1 1 38 38 ARG HG3 H 1 1.8400 . . 1 . . . . . . . . 5071 1 361 . 1 1 38 38 ARG CD C 13 43.3900 . . 1 . . . . . . . . 5071 1 362 . 1 1 38 38 ARG HD2 H 1 3.2400 . . 1 . . . . . . . . 5071 1 363 . 1 1 38 38 ARG HD3 H 1 3.1300 . . 1 . . . . . . . . 5071 1 364 . 1 1 39 39 ALA N N 15 122.0730 . . 1 . . . . . . . . 5071 1 365 . 1 1 39 39 ALA H H 1 7.7000 . . 1 . . . . . . . . 5071 1 366 . 1 1 39 39 ALA CA C 13 53.7860 . . 1 . . . . . . . . 5071 1 367 . 1 1 39 39 ALA HA H 1 4.3510 . . 1 . . . . . . . . 5071 1 368 . 1 1 39 39 ALA CB C 13 18.5220 . . 1 . . . . . . . . 5071 1 369 . 1 1 39 39 ALA HB1 H 1 1.6220 . . 1 . . . . . . . . 5071 1 370 . 1 1 39 39 ALA HB2 H 1 1.6220 . . 1 . . . . . . . . 5071 1 371 . 1 1 39 39 ALA HB3 H 1 1.6220 . . 1 . . . . . . . . 5071 1 372 . 1 1 40 40 THR N N 15 107.2520 . . 1 . . . . . . . . 5071 1 373 . 1 1 40 40 THR H H 1 7.4890 . . 1 . . . . . . . . 5071 1 374 . 1 1 40 40 THR CA C 13 63.1680 . . 1 . . . . . . . . 5071 1 375 . 1 1 40 40 THR HA H 1 4.2050 . . 1 . . . . . . . . 5071 1 376 . 1 1 40 40 THR CB C 13 71.0230 . . 1 . . . . . . . . 5071 1 377 . 1 1 40 40 THR HB H 1 4.3540 . . 1 . . . . . . . . 5071 1 378 . 1 1 40 40 THR CG2 C 13 21.5410 . . 1 . . . . . . . . 5071 1 379 . 1 1 40 40 THR HG21 H 1 1.4040 . . 1 . . . . . . . . 5071 1 380 . 1 1 40 40 THR HG22 H 1 1.4040 . . 1 . . . . . . . . 5071 1 381 . 1 1 40 40 THR HG23 H 1 1.4040 . . 1 . . . . . . . . 5071 1 382 . 1 1 41 41 GLY N N 15 108.5880 . . 1 . . . . . . . . 5071 1 383 . 1 1 41 41 GLY H H 1 7.8600 . . 1 . . . . . . . . 5071 1 384 . 1 1 41 41 GLY CA C 13 45.4420 . . 1 . . . . . . . . 5071 1 385 . 1 1 41 41 GLY HA2 H 1 4.2370 . . 1 . . . . . . . . 5071 1 386 . 1 1 41 41 GLY HA3 H 1 3.8460 . . 1 . . . . . . . . 5071 1 387 . 1 1 42 42 GLU N N 15 119.6650 . . 1 . . . . . . . . 5071 1 388 . 1 1 42 42 GLU H H 1 7.8000 . . 1 . . . . . . . . 5071 1 389 . 1 1 42 42 GLU CA C 13 55.5370 . . 1 . . . . . . . . 5071 1 390 . 1 1 42 42 GLU HA H 1 4.2860 . . 1 . . . . . . . . 5071 1 391 . 1 1 42 42 GLU CB C 13 30.4630 . . 1 . . . . . . . . 5071 1 392 . 1 1 42 42 GLU HB2 H 1 2.0530 . . 1 . . . . . . . . 5071 1 393 . 1 1 42 42 GLU HB3 H 1 1.7850 . . 1 . . . . . . . . 5071 1 394 . 1 1 42 42 GLU CG C 13 36.4870 . . 1 . . . . . . . . 5071 1 395 . 1 1 42 42 GLU HG2 H 1 2.1960 . . 2 . . . . . . . . 5071 1 396 . 1 1 43 43 HIS CA C 13 56.4870 . . 1 . . . . . . . . 5071 1 397 . 1 1 43 43 HIS HA H 1 4.6210 . . 1 . . . . . . . . 5071 1 398 . 1 1 43 43 HIS CB C 13 28.6800 . . 1 . . . . . . . . 5071 1 399 . 1 1 43 43 HIS HB2 H 1 3.1510 . . 1 . . . . . . . . 5071 1 400 . 1 1 43 43 HIS HB3 H 1 3.0600 . . 1 . . . . . . . . 5071 1 401 . 1 1 44 44 VAL N N 15 124.7720 . . 1 . . . . . . . . 5071 1 402 . 1 1 44 44 VAL H H 1 7.8080 . . 1 . . . . . . . . 5071 1 403 . 1 1 44 44 VAL CA C 13 60.9780 . . 1 . . . . . . . . 5071 1 404 . 1 1 44 44 VAL HA H 1 4.3160 . . 1 . . . . . . . . 5071 1 405 . 1 1 44 44 VAL CB C 13 34.3620 . . 1 . . . . . . . . 5071 1 406 . 1 1 44 44 VAL HB H 1 1.9060 . . 1 . . . . . . . . 5071 1 407 . 1 1 44 44 VAL CG1 C 13 22.3000 . . 1 . . . . . . . . 5071 1 408 . 1 1 44 44 VAL HG11 H 1 0.8490 . . 2 . . . . . . . . 5071 1 409 . 1 1 44 44 VAL HG12 H 1 0.8490 . . 2 . . . . . . . . 5071 1 410 . 1 1 44 44 VAL HG13 H 1 0.8490 . . 2 . . . . . . . . 5071 1 411 . 1 1 44 44 VAL CG2 C 13 20.6410 . . 1 . . . . . . . . 5071 1 412 . 1 1 44 44 VAL HG21 H 1 0.7540 . . 2 . . . . . . . . 5071 1 413 . 1 1 44 44 VAL HG22 H 1 0.7540 . . 2 . . . . . . . . 5071 1 414 . 1 1 44 44 VAL HG23 H 1 0.7540 . . 2 . . . . . . . . 5071 1 415 . 1 1 45 45 ILE N N 15 121.0250 . . 1 . . . . . . . . 5071 1 416 . 1 1 45 45 ILE H H 1 8.7150 . . 1 . . . . . . . . 5071 1 417 . 1 1 45 45 ILE CA C 13 59.7100 . . 1 . . . . . . . . 5071 1 418 . 1 1 45 45 ILE HA H 1 4.7050 . . 1 . . . . . . . . 5071 1 419 . 1 1 45 45 ILE CB C 13 40.5890 . . 1 . . . . . . . . 5071 1 420 . 1 1 45 45 ILE HB H 1 2.2320 . . 1 . . . . . . . . 5071 1 421 . 1 1 45 45 ILE CG1 C 13 26.3980 . . 1 . . . . . . . . 5071 1 422 . 1 1 45 45 ILE HG12 H 1 1.3040 . . 1 . . . . . . . . 5071 1 423 . 1 1 45 45 ILE HG13 H 1 1.1940 . . 1 . . . . . . . . 5071 1 424 . 1 1 45 45 ILE CD1 C 13 13.6400 . . 1 . . . . . . . . 5071 1 425 . 1 1 45 45 ILE HD11 H 1 0.9310 . . 1 . . . . . . . . 5071 1 426 . 1 1 45 45 ILE HD12 H 1 0.9310 . . 1 . . . . . . . . 5071 1 427 . 1 1 45 45 ILE HD13 H 1 0.9310 . . 1 . . . . . . . . 5071 1 428 . 1 1 45 45 ILE CG2 C 13 17.8530 . . 1 . . . . . . . . 5071 1 429 . 1 1 45 45 ILE HG21 H 1 0.8890 . . 1 . . . . . . . . 5071 1 430 . 1 1 45 45 ILE HG22 H 1 0.8890 . . 1 . . . . . . . . 5071 1 431 . 1 1 45 45 ILE HG23 H 1 0.8890 . . 1 . . . . . . . . 5071 1 432 . 1 1 46 46 GLU N N 15 124.1420 . . 1 . . . . . . . . 5071 1 433 . 1 1 46 46 GLU H H 1 8.9920 . . 1 . . . . . . . . 5071 1 434 . 1 1 46 46 GLU CA C 13 60.8990 . . 1 . . . . . . . . 5071 1 435 . 1 1 46 46 GLU HA H 1 3.8570 . . 1 . . . . . . . . 5071 1 436 . 1 1 46 46 GLU CB C 13 29.0110 . . 1 . . . . . . . . 5071 1 437 . 1 1 46 46 GLU HB2 H 1 2.0830 . . 1 . . . . . . . . 5071 1 438 . 1 1 46 46 GLU HB3 H 1 2.0500 . . 1 . . . . . . . . 5071 1 439 . 1 1 46 46 GLU CG C 13 36.4000 . . 1 . . . . . . . . 5071 1 440 . 1 1 46 46 GLU HG2 H 1 2.3690 . . 2 . . . . . . . . 5071 1 441 . 1 1 47 47 GLU N N 15 117.6630 . . 1 . . . . . . . . 5071 1 442 . 1 1 47 47 GLU H H 1 9.3970 . . 1 . . . . . . . . 5071 1 443 . 1 1 47 47 GLU CA C 13 60.3150 . . 1 . . . . . . . . 5071 1 444 . 1 1 47 47 GLU HA H 1 4.0420 . . 1 . . . . . . . . 5071 1 445 . 1 1 47 47 GLU CB C 13 29.3340 . . 1 . . . . . . . . 5071 1 446 . 1 1 47 47 GLU HB2 H 1 1.9680 . . 2 . . . . . . . . 5071 1 447 . 1 1 47 47 GLU CG C 13 37.1280 . . 1 . . . . . . . . 5071 1 448 . 1 1 47 47 GLU HG2 H 1 2.4130 . . 1 . . . . . . . . 5071 1 449 . 1 1 47 47 GLU HG3 H 1 2.3090 . . 1 . . . . . . . . 5071 1 450 . 1 1 48 48 ASP N N 15 118.8500 . . 1 . . . . . . . . 5071 1 451 . 1 1 48 48 ASP H H 1 7.5460 . . 1 . . . . . . . . 5071 1 452 . 1 1 48 48 ASP CA C 13 57.4100 . . 1 . . . . . . . . 5071 1 453 . 1 1 48 48 ASP HA H 1 4.4670 . . 1 . . . . . . . . 5071 1 454 . 1 1 48 48 ASP CB C 13 41.8880 . . 1 . . . . . . . . 5071 1 455 . 1 1 48 48 ASP HB3 H 1 3.1610 . . 1 . . . . . . . . 5071 1 456 . 1 1 48 48 ASP HB2 H 1 2.4640 . . 1 . . . . . . . . 5071 1 457 . 1 1 49 49 ILE N N 15 121.1780 . . 1 . . . . . . . . 5071 1 458 . 1 1 49 49 ILE H H 1 7.1850 . . 1 . . . . . . . . 5071 1 459 . 1 1 49 49 ILE CA C 13 65.0060 . . 1 . . . . . . . . 5071 1 460 . 1 1 49 49 ILE HA H 1 3.3730 . . 1 . . . . . . . . 5071 1 461 . 1 1 49 49 ILE CB C 13 38.0380 . . 1 . . . . . . . . 5071 1 462 . 1 1 49 49 ILE HB H 1 2.0660 . . 1 . . . . . . . . 5071 1 463 . 1 1 49 49 ILE CG1 C 13 29.2350 . . 1 . . . . . . . . 5071 1 464 . 1 1 49 49 ILE HG12 H 1 1.6100 . . 1 . . . . . . . . 5071 1 465 . 1 1 49 49 ILE HG13 H 1 0.8900 . . 1 . . . . . . . . 5071 1 466 . 1 1 49 49 ILE CD1 C 13 13.7190 . . 1 . . . . . . . . 5071 1 467 . 1 1 49 49 ILE HD11 H 1 0.8290 . . 1 . . . . . . . . 5071 1 468 . 1 1 49 49 ILE HD12 H 1 0.8290 . . 1 . . . . . . . . 5071 1 469 . 1 1 49 49 ILE HD13 H 1 0.8290 . . 1 . . . . . . . . 5071 1 470 . 1 1 49 49 ILE CG2 C 13 18.0500 . . 1 . . . . . . . . 5071 1 471 . 1 1 49 49 ILE HG21 H 1 0.8700 . . 1 . . . . . . . . 5071 1 472 . 1 1 49 49 ILE HG22 H 1 0.8700 . . 1 . . . . . . . . 5071 1 473 . 1 1 49 49 ILE HG23 H 1 0.8700 . . 1 . . . . . . . . 5071 1 474 . 1 1 50 50 GLU N N 15 118.3250 . . 1 . . . . . . . . 5071 1 475 . 1 1 50 50 GLU H H 1 8.2440 . . 1 . . . . . . . . 5071 1 476 . 1 1 50 50 GLU CA C 13 59.6290 . . 1 . . . . . . . . 5071 1 477 . 1 1 50 50 GLU HA H 1 3.8580 . . 1 . . . . . . . . 5071 1 478 . 1 1 50 50 GLU CB C 13 29.6570 . . 1 . . . . . . . . 5071 1 479 . 1 1 50 50 GLU HB2 H 1 2.0340 . . 2 . . . . . . . . 5071 1 480 . 1 1 50 50 GLU CG C 13 36.3440 . . 1 . . . . . . . . 5071 1 481 . 1 1 50 50 GLU HG2 H 1 2.3770 . . 1 . . . . . . . . 5071 1 482 . 1 1 50 50 GLU HG3 H 1 2.2050 . . 1 . . . . . . . . 5071 1 483 . 1 1 51 51 ASP N N 15 118.1420 . . 1 . . . . . . . . 5071 1 484 . 1 1 51 51 ASP H H 1 7.9620 . . 1 . . . . . . . . 5071 1 485 . 1 1 51 51 ASP CA C 13 58.0620 . . 1 . . . . . . . . 5071 1 486 . 1 1 51 51 ASP HA H 1 4.3520 . . 1 . . . . . . . . 5071 1 487 . 1 1 51 51 ASP CB C 13 43.1260 . . 1 . . . . . . . . 5071 1 488 . 1 1 51 51 ASP HB3 H 1 2.8410 . . 1 . . . . . . . . 5071 1 489 . 1 1 51 51 ASP HB2 H 1 2.6340 . . 1 . . . . . . . . 5071 1 490 . 1 1 52 52 LEU N N 15 119.5100 . . 1 . . . . . . . . 5071 1 491 . 1 1 52 52 LEU H H 1 7.6240 . . 1 . . . . . . . . 5071 1 492 . 1 1 52 52 LEU CA C 13 58.1700 . . 1 . . . . . . . . 5071 1 493 . 1 1 52 52 LEU HA H 1 3.9650 . . 1 . . . . . . . . 5071 1 494 . 1 1 52 52 LEU CB C 13 42.0770 . . 1 . . . . . . . . 5071 1 495 . 1 1 52 52 LEU HB2 H 1 1.7840 . . 2 . . . . . . . . 5071 1 496 . 1 1 52 52 LEU CG C 13 27.1350 . . 1 . . . . . . . . 5071 1 497 . 1 1 52 52 LEU HG H 1 1.5850 . . 1 . . . . . . . . 5071 1 498 . 1 1 52 52 LEU CD1 C 13 24.5840 . . 1 . . . . . . . . 5071 1 499 . 1 1 52 52 LEU HD11 H 1 0.9400 . . 2 . . . . . . . . 5071 1 500 . 1 1 52 52 LEU HD12 H 1 0.9400 . . 2 . . . . . . . . 5071 1 501 . 1 1 52 52 LEU HD13 H 1 0.9400 . . 2 . . . . . . . . 5071 1 502 . 1 1 52 52 LEU CD2 C 13 26.5840 . . 1 . . . . . . . . 5071 1 503 . 1 1 52 52 LEU HD21 H 1 0.8870 . . 2 . . . . . . . . 5071 1 504 . 1 1 52 52 LEU HD22 H 1 0.8870 . . 2 . . . . . . . . 5071 1 505 . 1 1 52 52 LEU HD23 H 1 0.8870 . . 2 . . . . . . . . 5071 1 506 . 1 1 53 53 MET N N 15 120.2960 . . 1 . . . . . . . . 5071 1 507 . 1 1 53 53 MET H H 1 8.4000 . . 1 . . . . . . . . 5071 1 508 . 1 1 53 53 MET CA C 13 58.0570 . . 1 . . . . . . . . 5071 1 509 . 1 1 53 53 MET HA H 1 4.3450 . . 1 . . . . . . . . 5071 1 510 . 1 1 53 53 MET CB C 13 30.8900 . . 1 . . . . . . . . 5071 1 511 . 1 1 53 53 MET HB2 H 1 2.2440 . . 1 . . . . . . . . 5071 1 512 . 1 1 53 53 MET HB3 H 1 1.8500 . . 1 . . . . . . . . 5071 1 513 . 1 1 53 53 MET CG C 13 31.8500 . . 1 . . . . . . . . 5071 1 514 . 1 1 53 53 MET HG2 H 1 2.6100 . . 1 . . . . . . . . 5071 1 515 . 1 1 53 53 MET HG3 H 1 2.4000 . . 1 . . . . . . . . 5071 1 516 . 1 1 53 53 MET CE C 13 17.0100 . . 1 . . . . . . . . 5071 1 517 . 1 1 53 53 MET HE1 H 1 1.9670 . . 1 . . . . . . . . 5071 1 518 . 1 1 53 53 MET HE2 H 1 1.9670 . . 1 . . . . . . . . 5071 1 519 . 1 1 53 53 MET HE3 H 1 1.9670 . . 1 . . . . . . . . 5071 1 520 . 1 1 54 54 LYS N N 15 118.7600 . . 1 . . . . . . . . 5071 1 521 . 1 1 54 54 LYS H H 1 8.5210 . . 1 . . . . . . . . 5071 1 522 . 1 1 54 54 LYS CA C 13 59.4100 . . 1 . . . . . . . . 5071 1 523 . 1 1 54 54 LYS HA H 1 4.0800 . . 1 . . . . . . . . 5071 1 524 . 1 1 54 54 LYS CB C 13 32.0980 . . 1 . . . . . . . . 5071 1 525 . 1 1 54 54 LYS HB2 H 1 1.9420 . . 2 . . . . . . . . 5071 1 526 . 1 1 54 54 LYS CG C 13 25.4500 . . 1 . . . . . . . . 5071 1 527 . 1 1 54 54 LYS HG2 H 1 1.6100 . . 1 . . . . . . . . 5071 1 528 . 1 1 54 54 LYS HG3 H 1 1.4750 . . 1 . . . . . . . . 5071 1 529 . 1 1 54 54 LYS CD C 13 29.0700 . . 1 . . . . . . . . 5071 1 530 . 1 1 54 54 LYS HD2 H 1 1.7190 . . 2 . . . . . . . . 5071 1 531 . 1 1 54 54 LYS CE C 13 41.9900 . . 1 . . . . . . . . 5071 1 532 . 1 1 54 54 LYS HE2 H 1 2.9980 . . 2 . . . . . . . . 5071 1 533 . 1 1 55 55 ASP N N 15 115.1480 . . 1 . . . . . . . . 5071 1 534 . 1 1 55 55 ASP H H 1 8.1230 . . 1 . . . . . . . . 5071 1 535 . 1 1 55 55 ASP CA C 13 57.2240 . . 1 . . . . . . . . 5071 1 536 . 1 1 55 55 ASP HA H 1 4.3680 . . 1 . . . . . . . . 5071 1 537 . 1 1 55 55 ASP CB C 13 43.4730 . . 1 . . . . . . . . 5071 1 538 . 1 1 55 55 ASP HB3 H 1 2.6520 . . 1 . . . . . . . . 5071 1 539 . 1 1 55 55 ASP HB2 H 1 2.3780 . . 1 . . . . . . . . 5071 1 540 . 1 1 56 56 SER N N 15 109.8100 . . 1 . . . . . . . . 5071 1 541 . 1 1 56 56 SER H H 1 7.3650 . . 1 . . . . . . . . 5071 1 542 . 1 1 56 56 SER CA C 13 59.5460 . . 1 . . . . . . . . 5071 1 543 . 1 1 56 56 SER HA H 1 4.4750 . . 1 . . . . . . . . 5071 1 544 . 1 1 56 56 SER CB C 13 65.0800 . . 1 . . . . . . . . 5071 1 545 . 1 1 56 56 SER HB2 H 1 4.0530 . . 1 . . . . . . . . 5071 1 546 . 1 1 56 56 SER HB3 H 1 3.8460 . . 1 . . . . . . . . 5071 1 547 . 1 1 57 57 ASP N N 15 121.4730 . . 1 . . . . . . . . 5071 1 548 . 1 1 57 57 ASP H H 1 8.2440 . . 1 . . . . . . . . 5071 1 549 . 1 1 57 57 ASP CA C 13 53.3700 . . 1 . . . . . . . . 5071 1 550 . 1 1 57 57 ASP HA H 1 4.5590 . . 1 . . . . . . . . 5071 1 551 . 1 1 57 57 ASP CB C 13 39.9980 . . 1 . . . . . . . . 5071 1 552 . 1 1 57 57 ASP HB2 H 1 2.9430 . . 1 . . . . . . . . 5071 1 553 . 1 1 57 57 ASP HB3 H 1 2.5220 . . 1 . . . . . . . . 5071 1 554 . 1 1 58 58 LYS N N 15 124.6170 . . 1 . . . . . . . . 5071 1 555 . 1 1 58 58 LYS H H 1 7.8800 . . 1 . . . . . . . . 5071 1 556 . 1 1 58 58 LYS CA C 13 56.3550 . . 1 . . . . . . . . 5071 1 557 . 1 1 58 58 LYS HA H 1 4.2800 . . 1 . . . . . . . . 5071 1 558 . 1 1 58 58 LYS CB C 13 32.2400 . . 1 . . . . . . . . 5071 1 559 . 1 1 58 58 LYS HB2 H 1 1.9600 . . 2 . . . . . . . . 5071 1 560 . 1 1 58 58 LYS CG C 13 24.1500 . . 1 . . . . . . . . 5071 1 561 . 1 1 58 58 LYS HG2 H 1 1.6100 . . 1 . . . . . . . . 5071 1 562 . 1 1 58 58 LYS HG3 H 1 1.5500 . . 1 . . . . . . . . 5071 1 563 . 1 1 58 58 LYS CD C 13 27.7230 . . 1 . . . . . . . . 5071 1 564 . 1 1 58 58 LYS HD2 H 1 1.6320 . . 2 . . . . . . . . 5071 1 565 . 1 1 58 58 LYS CE C 13 42.4800 . . 1 . . . . . . . . 5071 1 566 . 1 1 58 58 LYS HE2 H 1 3.0300 . . 2 . . . . . . . . 5071 1 567 . 1 1 59 59 ASN N N 15 114.4480 . . 1 . . . . . . . . 5071 1 568 . 1 1 59 59 ASN H H 1 8.1060 . . 1 . . . . . . . . 5071 1 569 . 1 1 59 59 ASN CA C 13 51.7450 . . 1 . . . . . . . . 5071 1 570 . 1 1 59 59 ASN HA H 1 4.8740 . . 1 . . . . . . . . 5071 1 571 . 1 1 59 59 ASN CB C 13 37.1880 . . 1 . . . . . . . . 5071 1 572 . 1 1 59 59 ASN HB2 H 1 3.3210 . . 1 . . . . . . . . 5071 1 573 . 1 1 59 59 ASN HB3 H 1 2.8470 . . 1 . . . . . . . . 5071 1 574 . 1 1 60 60 ASN N N 15 115.4060 . . 1 . . . . . . . . 5071 1 575 . 1 1 60 60 ASN H H 1 7.7530 . . 1 . . . . . . . . 5071 1 576 . 1 1 60 60 ASN CA C 13 55.0300 . . 1 . . . . . . . . 5071 1 577 . 1 1 60 60 ASN HA H 1 4.4930 . . 1 . . . . . . . . 5071 1 578 . 1 1 60 60 ASN CB C 13 37.6890 . . 1 . . . . . . . . 5071 1 579 . 1 1 60 60 ASN HB2 H 1 3.0850 . . 1 . . . . . . . . 5071 1 580 . 1 1 60 60 ASN HB3 H 1 2.6830 . . 1 . . . . . . . . 5071 1 581 . 1 1 61 61 ASP N N 15 118.0700 . . 1 . . . . . . . . 5071 1 582 . 1 1 61 61 ASP H H 1 8.5330 . . 1 . . . . . . . . 5071 1 583 . 1 1 61 61 ASP CA C 13 52.9450 . . 1 . . . . . . . . 5071 1 584 . 1 1 61 61 ASP HA H 1 4.7290 . . 1 . . . . . . . . 5071 1 585 . 1 1 61 61 ASP CB C 13 40.8710 . . 1 . . . . . . . . 5071 1 586 . 1 1 61 61 ASP HB2 H 1 2.9860 . . 1 . . . . . . . . 5071 1 587 . 1 1 61 61 ASP HB3 H 1 2.4090 . . 1 . . . . . . . . 5071 1 588 . 1 1 62 62 GLY N N 15 113.0100 . . 1 . . . . . . . . 5071 1 589 . 1 1 62 62 GLY H H 1 10.3380 . . 1 . . . . . . . . 5071 1 590 . 1 1 62 62 GLY CA C 13 45.8420 . . 1 . . . . . . . . 5071 1 591 . 1 1 62 62 GLY HA2 H 1 4.0360 . . 1 . . . . . . . . 5071 1 592 . 1 1 62 62 GLY HA3 H 1 3.4990 . . 1 . . . . . . . . 5071 1 593 . 1 1 63 63 ARG N N 15 116.0280 . . 1 . . . . . . . . 5071 1 594 . 1 1 63 63 ARG H H 1 7.7700 . . 1 . . . . . . . . 5071 1 595 . 1 1 63 63 ARG CA C 13 54.0430 . . 1 . . . . . . . . 5071 1 596 . 1 1 63 63 ARG HA H 1 4.8800 . . 1 . . . . . . . . 5071 1 597 . 1 1 63 63 ARG CB C 13 34.3790 . . 1 . . . . . . . . 5071 1 598 . 1 1 63 63 ARG HB2 H 1 1.6110 . . 1 . . . . . . . . 5071 1 599 . 1 1 63 63 ARG HB3 H 1 1.4950 . . 1 . . . . . . . . 5071 1 600 . 1 1 63 63 ARG CG C 13 25.8550 . . 1 . . . . . . . . 5071 1 601 . 1 1 63 63 ARG HG2 H 1 1.2480 . . 2 . . . . . . . . 5071 1 602 . 1 1 63 63 ARG CD C 13 43.1020 . . 1 . . . . . . . . 5071 1 603 . 1 1 63 63 ARG HD2 H 1 2.4650 . . 1 . . . . . . . . 5071 1 604 . 1 1 63 63 ARG HD3 H 1 2.1390 . . 1 . . . . . . . . 5071 1 605 . 1 1 64 64 ILE N N 15 125.6900 . . 1 . . . . . . . . 5071 1 606 . 1 1 64 64 ILE H H 1 9.3180 . . 1 . . . . . . . . 5071 1 607 . 1 1 64 64 ILE CA C 13 60.4860 . . 1 . . . . . . . . 5071 1 608 . 1 1 64 64 ILE HA H 1 5.1880 . . 1 . . . . . . . . 5071 1 609 . 1 1 64 64 ILE CB C 13 40.5770 . . 1 . . . . . . . . 5071 1 610 . 1 1 64 64 ILE HB H 1 2.1320 . . 1 . . . . . . . . 5071 1 611 . 1 1 64 64 ILE CG1 C 13 28.4400 . . 1 . . . . . . . . 5071 1 612 . 1 1 64 64 ILE HG12 H 1 1.8000 . . 1 . . . . . . . . 5071 1 613 . 1 1 64 64 ILE HG13 H 1 0.8300 . . 1 . . . . . . . . 5071 1 614 . 1 1 64 64 ILE CD1 C 13 14.3200 . . 1 . . . . . . . . 5071 1 615 . 1 1 64 64 ILE HD11 H 1 0.9470 . . 1 . . . . . . . . 5071 1 616 . 1 1 64 64 ILE HD12 H 1 0.9470 . . 1 . . . . . . . . 5071 1 617 . 1 1 64 64 ILE HD13 H 1 0.9470 . . 1 . . . . . . . . 5071 1 618 . 1 1 64 64 ILE CG2 C 13 18.5270 . . 1 . . . . . . . . 5071 1 619 . 1 1 64 64 ILE HG21 H 1 1.3540 . . 1 . . . . . . . . 5071 1 620 . 1 1 64 64 ILE HG22 H 1 1.3540 . . 1 . . . . . . . . 5071 1 621 . 1 1 64 64 ILE HG23 H 1 1.3540 . . 1 . . . . . . . . 5071 1 622 . 1 1 65 65 ASP N N 15 128.3850 . . 1 . . . . . . . . 5071 1 623 . 1 1 65 65 ASP H H 1 9.2630 . . 1 . . . . . . . . 5071 1 624 . 1 1 65 65 ASP CA C 13 52.4280 . . 1 . . . . . . . . 5071 1 625 . 1 1 65 65 ASP HA H 1 5.3340 . . 1 . . . . . . . . 5071 1 626 . 1 1 65 65 ASP CB C 13 42.0340 . . 1 . . . . . . . . 5071 1 627 . 1 1 65 65 ASP HB3 H 1 3.2530 . . 1 . . . . . . . . 5071 1 628 . 1 1 65 65 ASP HB2 H 1 2.9300 . . 1 . . . . . . . . 5071 1 629 . 1 1 66 66 PHE N N 15 118.5470 . . 1 . . . . . . . . 5071 1 630 . 1 1 66 66 PHE H H 1 8.7540 . . 1 . . . . . . . . 5071 1 631 . 1 1 66 66 PHE CA C 13 61.7960 . . 1 . . . . . . . . 5071 1 632 . 1 1 66 66 PHE HA H 1 3.6090 . . 1 . . . . . . . . 5071 1 633 . 1 1 66 66 PHE CB C 13 38.4380 . . 1 . . . . . . . . 5071 1 634 . 1 1 66 66 PHE HB2 H 1 2.5610 . . 1 . . . . . . . . 5071 1 635 . 1 1 66 66 PHE HB3 H 1 2.2460 . . 1 . . . . . . . . 5071 1 636 . 1 1 67 67 ASP N N 15 118.5680 . . 1 . . . . . . . . 5071 1 637 . 1 1 67 67 ASP H H 1 7.8160 . . 1 . . . . . . . . 5071 1 638 . 1 1 67 67 ASP CA C 13 58.0290 . . 1 . . . . . . . . 5071 1 639 . 1 1 67 67 ASP HA H 1 4.1290 . . 1 . . . . . . . . 5071 1 640 . 1 1 67 67 ASP CB C 13 40.9560 . . 1 . . . . . . . . 5071 1 641 . 1 1 67 67 ASP HB3 H 1 2.7300 . . 1 . . . . . . . . 5071 1 642 . 1 1 67 67 ASP HB2 H 1 2.6180 . . 1 . . . . . . . . 5071 1 643 . 1 1 68 68 GLU N N 15 120.0120 . . 1 . . . . . . . . 5071 1 644 . 1 1 68 68 GLU H H 1 8.8360 . . 1 . . . . . . . . 5071 1 645 . 1 1 68 68 GLU CA C 13 58.5570 . . 1 . . . . . . . . 5071 1 646 . 1 1 68 68 GLU HA H 1 3.9920 . . 1 . . . . . . . . 5071 1 647 . 1 1 68 68 GLU CB C 13 29.9960 . . 1 . . . . . . . . 5071 1 648 . 1 1 68 68 GLU HB2 H 1 2.6700 . . 1 . . . . . . . . 5071 1 649 . 1 1 68 68 GLU HB3 H 1 2.2040 . . 1 . . . . . . . . 5071 1 650 . 1 1 68 68 GLU CG C 13 37.4050 . . 1 . . . . . . . . 5071 1 651 . 1 1 68 68 GLU HG2 H 1 3.0240 . . 1 . . . . . . . . 5071 1 652 . 1 1 68 68 GLU HG3 H 1 2.2750 . . 1 . . . . . . . . 5071 1 653 . 1 1 69 69 PHE N N 15 125.7380 . . 1 . . . . . . . . 5071 1 654 . 1 1 69 69 PHE H H 1 9.2530 . . 1 . . . . . . . . 5071 1 655 . 1 1 69 69 PHE CA C 13 61.0380 . . 1 . . . . . . . . 5071 1 656 . 1 1 69 69 PHE HA H 1 4.1610 . . 1 . . . . . . . . 5071 1 657 . 1 1 69 69 PHE CB C 13 40.0710 . . 1 . . . . . . . . 5071 1 658 . 1 1 69 69 PHE HB2 H 1 3.3700 . . 1 . . . . . . . . 5071 1 659 . 1 1 69 69 PHE HB3 H 1 3.3300 . . 1 . . . . . . . . 5071 1 660 . 1 1 70 70 LEU N N 15 119.1370 . . 1 . . . . . . . . 5071 1 661 . 1 1 70 70 LEU H H 1 8.2400 . . 1 . . . . . . . . 5071 1 662 . 1 1 70 70 LEU CA C 13 58.1910 . . 1 . . . . . . . . 5071 1 663 . 1 1 70 70 LEU HA H 1 3.5570 . . 1 . . . . . . . . 5071 1 664 . 1 1 70 70 LEU CB C 13 41.4350 . . 1 . . . . . . . . 5071 1 665 . 1 1 70 70 LEU HB3 H 1 1.7600 . . 1 . . . . . . . . 5071 1 666 . 1 1 70 70 LEU HB2 H 1 1.2010 . . 1 . . . . . . . . 5071 1 667 . 1 1 70 70 LEU CG C 13 25.7380 . . 1 . . . . . . . . 5071 1 668 . 1 1 70 70 LEU HG H 1 0.9950 . . 1 . . . . . . . . 5071 1 669 . 1 1 70 70 LEU CD1 C 13 24.1080 . . 1 . . . . . . . . 5071 1 670 . 1 1 70 70 LEU HD11 H 1 0.6780 . . 2 . . . . . . . . 5071 1 671 . 1 1 70 70 LEU HD12 H 1 0.6780 . . 2 . . . . . . . . 5071 1 672 . 1 1 70 70 LEU HD13 H 1 0.6780 . . 2 . . . . . . . . 5071 1 673 . 1 1 70 70 LEU CD2 C 13 25.7200 . . 1 . . . . . . . . 5071 1 674 . 1 1 70 70 LEU HD21 H 1 0.6260 . . 2 . . . . . . . . 5071 1 675 . 1 1 70 70 LEU HD22 H 1 0.6260 . . 2 . . . . . . . . 5071 1 676 . 1 1 70 70 LEU HD23 H 1 0.6260 . . 2 . . . . . . . . 5071 1 677 . 1 1 71 71 LYS N N 15 116.5270 . . 1 . . . . . . . . 5071 1 678 . 1 1 71 71 LYS H H 1 7.1420 . . 1 . . . . . . . . 5071 1 679 . 1 1 71 71 LYS CA C 13 58.4470 . . 1 . . . . . . . . 5071 1 680 . 1 1 71 71 LYS HA H 1 4.0420 . . 1 . . . . . . . . 5071 1 681 . 1 1 71 71 LYS CB C 13 32.0080 . . 1 . . . . . . . . 5071 1 682 . 1 1 71 71 LYS HB2 H 1 1.8790 . . 1 . . . . . . . . 5071 1 683 . 1 1 71 71 LYS HB3 H 1 1.8400 . . 1 . . . . . . . . 5071 1 684 . 1 1 71 71 LYS CG C 13 25.0630 . . 1 . . . . . . . . 5071 1 685 . 1 1 71 71 LYS HG2 H 1 1.5550 . . 1 . . . . . . . . 5071 1 686 . 1 1 71 71 LYS HG3 H 1 1.4920 . . 1 . . . . . . . . 5071 1 687 . 1 1 71 71 LYS CD C 13 28.5680 . . 1 . . . . . . . . 5071 1 688 . 1 1 71 71 LYS HD2 H 1 1.6570 . . 2 . . . . . . . . 5071 1 689 . 1 1 71 71 LYS CE C 13 42.1600 . . 1 . . . . . . . . 5071 1 690 . 1 1 71 71 LYS HE2 H 1 2.9800 . . 2 . . . . . . . . 5071 1 691 . 1 1 72 72 MET N N 15 120.1600 . . 1 . . . . . . . . 5071 1 692 . 1 1 72 72 MET H H 1 8.5200 . . 1 . . . . . . . . 5071 1 693 . 1 1 72 72 MET CA C 13 58.2970 . . 1 . . . . . . . . 5071 1 694 . 1 1 72 72 MET HA H 1 4.2520 . . 1 . . . . . . . . 5071 1 695 . 1 1 72 72 MET CB C 13 32.8730 . . 1 . . . . . . . . 5071 1 696 . 1 1 72 72 MET HB2 H 1 2.3200 . . 1 . . . . . . . . 5071 1 697 . 1 1 72 72 MET HB3 H 1 2.2400 . . 1 . . . . . . . . 5071 1 698 . 1 1 72 72 MET CG C 13 31.8000 . . 1 . . . . . . . . 5071 1 699 . 1 1 72 72 MET HG2 H 1 3.1000 . . 1 . . . . . . . . 5071 1 700 . 1 1 72 72 MET HG3 H 1 2.3700 . . 1 . . . . . . . . 5071 1 701 . 1 1 72 72 MET CE C 13 17.9400 . . 1 . . . . . . . . 5071 1 702 . 1 1 72 72 MET HE1 H 1 2.0200 . . 1 . . . . . . . . 5071 1 703 . 1 1 72 72 MET HE2 H 1 2.0200 . . 1 . . . . . . . . 5071 1 704 . 1 1 72 72 MET HE3 H 1 2.0200 . . 1 . . . . . . . . 5071 1 705 . 1 1 73 73 MET N N 15 113.0020 . . 1 . . . . . . . . 5071 1 706 . 1 1 73 73 MET H H 1 7.2800 . . 1 . . . . . . . . 5071 1 707 . 1 1 73 73 MET CA C 13 53.5190 . . 1 . . . . . . . . 5071 1 708 . 1 1 73 73 MET HA H 1 4.4920 . . 1 . . . . . . . . 5071 1 709 . 1 1 73 73 MET CB C 13 31.7170 . . 1 . . . . . . . . 5071 1 710 . 1 1 73 73 MET HB2 H 1 2.0800 . . 1 . . . . . . . . 5071 1 711 . 1 1 73 73 MET HB3 H 1 1.6300 . . 1 . . . . . . . . 5071 1 712 . 1 1 73 73 MET CE C 13 17.9400 . . 1 . . . . . . . . 5071 1 713 . 1 1 73 73 MET HE1 H 1 2.1600 . . 1 . . . . . . . . 5071 1 714 . 1 1 73 73 MET HE2 H 1 2.1600 . . 1 . . . . . . . . 5071 1 715 . 1 1 73 73 MET HE3 H 1 2.1600 . . 1 . . . . . . . . 5071 1 716 . 1 1 74 74 GLU N N 15 124.1180 . . 1 . . . . . . . . 5071 1 717 . 1 1 74 74 GLU H H 1 7.1950 . . 1 . . . . . . . . 5071 1 718 . 1 1 74 74 GLU CA C 13 58.4420 . . 1 . . . . . . . . 5071 1 719 . 1 1 74 74 GLU HA H 1 4.0690 . . 1 . . . . . . . . 5071 1 720 . 1 1 74 74 GLU CB C 13 29.4570 . . 1 . . . . . . . . 5071 1 721 . 1 1 74 74 GLU HB2 H 1 2.1350 . . 1 . . . . . . . . 5071 1 722 . 1 1 74 74 GLU HB3 H 1 2.0000 . . 1 . . . . . . . . 5071 1 723 . 1 1 74 74 GLU CG C 13 36.0950 . . 1 . . . . . . . . 5071 1 724 . 1 1 74 74 GLU HG2 H 1 2.3900 . . 1 . . . . . . . . 5071 1 725 . 1 1 74 74 GLU HG3 H 1 2.2100 . . 1 . . . . . . . . 5071 1 726 . 1 1 75 75 GLY N N 15 114.0250 . . 1 . . . . . . . . 5071 1 727 . 1 1 75 75 GLY H H 1 8.8940 . . 1 . . . . . . . . 5071 1 728 . 1 1 75 75 GLY CA C 13 45.8400 . . 1 . . . . . . . . 5071 1 729 . 1 1 75 75 GLY HA2 H 1 4.0460 . . 1 . . . . . . . . 5071 1 730 . 1 1 75 75 GLY HA3 H 1 3.7180 . . 1 . . . . . . . . 5071 1 731 . 1 1 76 76 VAL N N 15 121.5020 . . 1 . . . . . . . . 5071 1 732 . 1 1 76 76 VAL H H 1 7.5360 . . 1 . . . . . . . . 5071 1 733 . 1 1 76 76 VAL CA C 13 63.4660 . . 1 . . . . . . . . 5071 1 734 . 1 1 76 76 VAL HA H 1 3.9070 . . 1 . . . . . . . . 5071 1 735 . 1 1 76 76 VAL CB C 13 32.1240 . . 1 . . . . . . . . 5071 1 736 . 1 1 76 76 VAL HB H 1 2.0130 . . 1 . . . . . . . . 5071 1 737 . 1 1 76 76 VAL CG1 C 13 22.7030 . . 1 . . . . . . . . 5071 1 738 . 1 1 76 76 VAL HG11 H 1 0.9120 . . 2 . . . . . . . . 5071 1 739 . 1 1 76 76 VAL HG12 H 1 0.9120 . . 2 . . . . . . . . 5071 1 740 . 1 1 76 76 VAL HG13 H 1 0.9120 . . 2 . . . . . . . . 5071 1 741 . 1 1 76 76 VAL CG2 C 13 21.5270 . . 1 . . . . . . . . 5071 1 742 . 1 1 76 76 VAL HG21 H 1 0.9150 . . 2 . . . . . . . . 5071 1 743 . 1 1 76 76 VAL HG22 H 1 0.9150 . . 2 . . . . . . . . 5071 1 744 . 1 1 76 76 VAL HG23 H 1 0.9150 . . 2 . . . . . . . . 5071 1 745 . 1 1 77 77 GLN N N 15 130.1120 . . 1 . . . . . . . . 5071 1 746 . 1 1 77 77 GLN H H 1 7.8800 . . 1 . . . . . . . . 5071 1 747 . 1 1 77 77 GLN CA C 13 57.0480 . . 1 . . . . . . . . 5071 1 748 . 1 1 77 77 GLN HA H 1 4.2100 . . 1 . . . . . . . . 5071 1 749 . 1 1 77 77 GLN CB C 13 30.9860 . . 1 . . . . . . . . 5071 1 750 . 1 1 77 77 GLN HB2 H 1 2.0970 . . 1 . . . . . . . . 5071 1 751 . 1 1 77 77 GLN HB3 H 1 1.8940 . . 1 . . . . . . . . 5071 1 752 . 1 1 77 77 GLN CG C 13 34.3060 . . 1 . . . . . . . . 5071 1 753 . 1 1 77 77 GLN HG2 H 1 2.2770 . . 2 . . . . . . . . 5071 1 stop_ save_