data_19050 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19050 _Entry.Title ; Structure of the C-domain of Calcium-saturated Calmodulin bound to the IQ motif of NaV1.2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-02-21 _Entry.Accession_date 2013-02-21 _Entry.Last_release_date 2013-02-25 _Entry.Original_release_date 2013-02-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 C. Fowler . Andrew . . 19050 2 Michael Feldkamp . D. . . 19050 3 Liping Yu . . . . 19050 4 Madeline Shea . A. . . 19050 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19050 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Action Potential' . 19050 'Amino Acid Motifs' . 19050 Animals . 19050 Autism . 19050 Biomolecular . 19050 'Brain Chemistry' . 19050 'Calcium Binding Protein' . 19050 'Calcium Binding Protein-Metal Transport Complex' . 19050 Calmodulin . 19050 Channel . 19050 Complex . 19050 EF-Hand . 19050 Glutamine . 19050 Humans . 19050 'IQ Motif' . 19050 'Ion Channel Gating' . 19050 Isoleucine . 19050 'Metal Binding' . 19050 'Metal Transport' . 19050 Models . 19050 Molecular . 19050 NaV1.2 . 19050 'Neuronal Peptides' . 19050 'Protein Structure' . 19050 'Sodium Channels' . 19050 Tertiary . 19050 Tyrosine . 19050 'Voltage Dependent' . 19050 'Voltage Gated' . 19050 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 19050 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 314 19050 '15N chemical shifts' 78 19050 '1H chemical shifts' 606 19050 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-04-07 2013-02-21 update BMRB 'update entry citation' 19050 1 . . 2014-07-21 2013-02-21 original author 'original release' 19050 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1EXR 'The 1.0 Angstrom crystal structure of Ca2+-bound calmodulin' 19050 PDB 2KXW 'Structure of the C-domain fragment of apo-calmodulin bound to the IQ motif of NaV1.2' 19050 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19050 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.bpc.2017.02.006 _Citation.PubMed_ID 28343066 _Citation.Full_citation . _Citation.Title ; Calcium triggers reversal of calmodulin on nested anti-parallel sites in the IQ motif of the neuronal voltage-dependent sodium channel NaV1.2. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 224 _Citation.Journal_issue . _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 1 _Citation.Page_last 19 _Citation.Year 2017 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Liam Hovey . . . . 19050 1 2 C Fowler . Andrew . . 19050 1 3 Ryan Mahling . . . . 19050 1 4 Zesen Lin . . . . 19050 1 5 Mark Miller . S. . . 19050 1 6 Dagan Marx . C. . . 19050 1 7 Jesse Yoder . B. . . 19050 1 8 Elaine Kim . H. . . 19050 1 9 Kristin Tefft . M. . . 19050 1 10 Brett Waite . C. . . 19050 1 11 Michael Feldkamp . D. . . 19050 1 12 Liping Yu . . . . 19050 1 13 Madeline Shea . A. . . 19050 1 stop_ save_ save_entry_citations _Citation.Sf_category citations _Citation.Sf_framecode entry_citations _Citation.Entry_ID 19050 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.str.2011.02.009 _Citation.PubMed_ID 21439835 _Citation.Full_citation . _Citation.Title ; Structural and Energetic Determinants of Apo Calmodulin Binding to the IQ Motif of the NaV1.2 Voltage-Dependent Sodium Channel ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 19 _Citation.Journal_issue . _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 733 _Citation.Page_last 747 _Citation.Year 2011 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Michael Feldkamp . D. . . 19050 2 2 Liping Yu . . . . 19050 2 3 Madeline Shea . A. . . 19050 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19050 _Assembly.ID 1 _Assembly.Name 'Calmodulin IQ motif complex' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'C-domain of Calmodulin' 1 $C-domain_of_Calmodulin_(residues_76-148) A . yes native no no . protein . 19050 1 2 'IQ motif peptide of NaV1.2' 2 $IQ_motif_peptide_of_NaV1-2_(residues_1901-1927) B . yes native no no . 'bound peptide' . 19050 1 3 'CALCIUM ION_1' 3 $entity_CA C . no native no no . 'bound metal ion' . 19050 1 4 'CALCIUM ION_2' 3 $entity_CA D . no native no no . 'bound metal ion' . 19050 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 yes PDB 1EXR . . X-ray 1.0 'structure of calcium-saturated calmodulin' . 19050 1 yes PDB 2KXW . . 'solution NMR' . 'structure of this calmodulin-IQ motif peptide complex in the absence of calcium' . 19050 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Ion channel regulation' 19050 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_C-domain_of_Calmodulin_(residues_76-148) _Entity.Sf_category entity _Entity.Sf_framecode C-domain_of_Calmodulin_(residues_76-148) _Entity.Entry_ID 19050 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name C-domain_of_Calmodulin_(residues_76-148) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKEQDSEEELIEAFKVFDRD GNGLISAAELRHVMTNLGEK LTDDEVDEMIREADIDGDGH INYEEFVRMMVSK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 76-148 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8416.369 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes NCBI XP_001448363.1 . . . . . . . . . . . . . . . . 19050 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 76 MET . 19050 1 2 77 LYS . 19050 1 3 78 GLU . 19050 1 4 79 GLN . 19050 1 5 80 ASP . 19050 1 6 81 SER . 19050 1 7 82 GLU . 19050 1 8 83 GLU . 19050 1 9 84 GLU . 19050 1 10 85 LEU . 19050 1 11 86 ILE . 19050 1 12 87 GLU . 19050 1 13 88 ALA . 19050 1 14 89 PHE . 19050 1 15 90 LYS . 19050 1 16 91 VAL . 19050 1 17 92 PHE . 19050 1 18 93 ASP . 19050 1 19 94 ARG . 19050 1 20 95 ASP . 19050 1 21 96 GLY . 19050 1 22 97 ASN . 19050 1 23 98 GLY . 19050 1 24 99 LEU . 19050 1 25 100 ILE . 19050 1 26 101 SER . 19050 1 27 102 ALA . 19050 1 28 103 ALA . 19050 1 29 104 GLU . 19050 1 30 105 LEU . 19050 1 31 106 ARG . 19050 1 32 107 HIS . 19050 1 33 108 VAL . 19050 1 34 109 MET . 19050 1 35 110 THR . 19050 1 36 111 ASN . 19050 1 37 112 LEU . 19050 1 38 113 GLY . 19050 1 39 114 GLU . 19050 1 40 115 LYS . 19050 1 41 116 LEU . 19050 1 42 117 THR . 19050 1 43 118 ASP . 19050 1 44 119 ASP . 19050 1 45 120 GLU . 19050 1 46 121 VAL . 19050 1 47 122 ASP . 19050 1 48 123 GLU . 19050 1 49 124 MET . 19050 1 50 125 ILE . 19050 1 51 126 ARG . 19050 1 52 127 GLU . 19050 1 53 128 ALA . 19050 1 54 129 ASP . 19050 1 55 130 ILE . 19050 1 56 131 ASP . 19050 1 57 132 GLY . 19050 1 58 133 ASP . 19050 1 59 134 GLY . 19050 1 60 135 HIS . 19050 1 61 136 ILE . 19050 1 62 137 ASN . 19050 1 63 138 TYR . 19050 1 64 139 GLU . 19050 1 65 140 GLU . 19050 1 66 141 PHE . 19050 1 67 142 VAL . 19050 1 68 143 ARG . 19050 1 69 144 MET . 19050 1 70 145 MET . 19050 1 71 146 VAL . 19050 1 72 147 SER . 19050 1 73 148 LYS . 19050 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 19050 1 . LYS 2 2 19050 1 . GLU 3 3 19050 1 . GLN 4 4 19050 1 . ASP 5 5 19050 1 . SER 6 6 19050 1 . GLU 7 7 19050 1 . GLU 8 8 19050 1 . GLU 9 9 19050 1 . LEU 10 10 19050 1 . ILE 11 11 19050 1 . GLU 12 12 19050 1 . ALA 13 13 19050 1 . PHE 14 14 19050 1 . LYS 15 15 19050 1 . VAL 16 16 19050 1 . PHE 17 17 19050 1 . ASP 18 18 19050 1 . ARG 19 19 19050 1 . ASP 20 20 19050 1 . GLY 21 21 19050 1 . ASN 22 22 19050 1 . GLY 23 23 19050 1 . LEU 24 24 19050 1 . ILE 25 25 19050 1 . SER 26 26 19050 1 . ALA 27 27 19050 1 . ALA 28 28 19050 1 . GLU 29 29 19050 1 . LEU 30 30 19050 1 . ARG 31 31 19050 1 . HIS 32 32 19050 1 . VAL 33 33 19050 1 . MET 34 34 19050 1 . THR 35 35 19050 1 . ASN 36 36 19050 1 . LEU 37 37 19050 1 . GLY 38 38 19050 1 . GLU 39 39 19050 1 . LYS 40 40 19050 1 . LEU 41 41 19050 1 . THR 42 42 19050 1 . ASP 43 43 19050 1 . ASP 44 44 19050 1 . GLU 45 45 19050 1 . VAL 46 46 19050 1 . ASP 47 47 19050 1 . GLU 48 48 19050 1 . MET 49 49 19050 1 . ILE 50 50 19050 1 . ARG 51 51 19050 1 . GLU 52 52 19050 1 . ALA 53 53 19050 1 . ASP 54 54 19050 1 . ILE 55 55 19050 1 . ASP 56 56 19050 1 . GLY 57 57 19050 1 . ASP 58 58 19050 1 . GLY 59 59 19050 1 . HIS 60 60 19050 1 . ILE 61 61 19050 1 . ASN 62 62 19050 1 . TYR 63 63 19050 1 . GLU 64 64 19050 1 . GLU 65 65 19050 1 . PHE 66 66 19050 1 . VAL 67 67 19050 1 . ARG 68 68 19050 1 . MET 69 69 19050 1 . MET 70 70 19050 1 . VAL 71 71 19050 1 . SER 72 72 19050 1 . LYS 73 73 19050 1 stop_ save_ save_IQ_motif_peptide_of_NaV1-2_(residues_1901-1927) _Entity.Sf_category entity _Entity.Sf_framecode IQ_motif_peptide_of_NaV1-2_(residues_1901-1927) _Entity.Entry_ID 19050 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name IQ_motif_peptide_of_NaV1-2_(residues_1901-1927) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KRKQEEVSAIVIQRAYRRYL LKQKVKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1901-1927 _Entity.Polymer_author_seq_details 'peptide containing the IQ motif of the voltage dependent sodium channel NaV1.2' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3370.125 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes NCBI NP_036779.1 . . . . . . . . . . . . . . . . 19050 2 2 yes UniProt P04775.1 . . . . . . . . . . . . . . . . 19050 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 1901 LYS . 19050 2 2 1902 ARG . 19050 2 3 1903 LYS . 19050 2 4 1904 GLN . 19050 2 5 1905 GLU . 19050 2 6 1906 GLU . 19050 2 7 1907 VAL . 19050 2 8 1908 SER . 19050 2 9 1909 ALA . 19050 2 10 1910 ILE . 19050 2 11 1911 VAL . 19050 2 12 1912 ILE . 19050 2 13 1913 GLN . 19050 2 14 1914 ARG . 19050 2 15 1915 ALA . 19050 2 16 1916 TYR . 19050 2 17 1917 ARG . 19050 2 18 1918 ARG . 19050 2 19 1919 TYR . 19050 2 20 1920 LEU . 19050 2 21 1921 LEU . 19050 2 22 1922 LYS . 19050 2 23 1923 GLN . 19050 2 24 1924 LYS . 19050 2 25 1925 VAL . 19050 2 26 1926 LYS . 19050 2 27 1927 LYS . 19050 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 . LYS 1 1 19050 2 . ARG 2 2 19050 2 . LYS 3 3 19050 2 . GLN 4 4 19050 2 . GLU 5 5 19050 2 . GLU 6 6 19050 2 . VAL 7 7 19050 2 . SER 8 8 19050 2 . ALA 9 9 19050 2 . ILE 10 10 19050 2 . VAL 11 11 19050 2 . ILE 12 12 19050 2 . GLN 13 13 19050 2 . ARG 14 14 19050 2 . ALA 15 15 19050 2 . TYR 16 16 19050 2 . ARG 17 17 19050 2 . ARG 18 18 19050 2 . TYR 19 19 19050 2 . LEU 20 20 19050 2 . LEU 21 21 19050 2 . LYS 22 22 19050 2 . GLN 23 23 19050 2 . LYS 24 24 19050 2 . VAL 25 25 19050 2 . LYS 26 26 19050 2 . LYS 27 27 19050 2 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 19050 _Entity.ID 3 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 19050 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 19050 3 CA 'Three letter code' 19050 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 19050 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CA CA 19050 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 19050 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $C-domain_of_Calmodulin_(residues_76-148) . 5888 organism . 'Paramecium tetraurelia' Ciliates . . Eukaryota . Paramecium tetraurelia d4-2 . . . . . . . . . . 'CAM, GSPATT00015825001' 'NCBI Reference Sequence: XP_001448363.1' 19050 1 2 2 $IQ_motif_peptide_of_NaV1-2_(residues_1901-1927) . 10116 organism . 'Rattus norvegicus' 'Norway rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . SCN2A . 19050 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 19050 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $C-domain_of_Calmodulin_(residues_76-148) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL-21 DE3' . . . . . PT7-7 . . . 19050 1 2 2 $IQ_motif_peptide_of_NaV1-2_(residues_1901-1927) . 'chemical synthesis' . . . . . . . . . . . . . . . . 19050 1 3 3 $entity_CA . 'obtained from a vendor' . . . . . . . . . . . . . . . . 19050 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 19050 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 19050 CA InChI=1S/Ca/q+2 InChI InChI 1.03 19050 CA [Ca++] SMILES CACTVS 3.341 19050 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 19050 CA [Ca+2] SMILES ACDLabs 10.04 19050 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 19050 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19050 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 19050 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19050 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19050 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19050 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'C-domain of Calmodulin' '[U-100% 13C; U-100% 15N]' . . 1 $C-domain_of_Calmodulin_(residues_76-148) . . 1.5 . . mM . . . . 19050 1 2 'IQ motif peptide of NaV1.2' 'natural abundance' . . 2 $IQ_motif_peptide_of_NaV1-2_(residues_1901-1927) . . 1.5 . . mM . . . . 19050 1 3 'CALCIUM ION' 'natural abundance' . . . . . . 3.3 . . mM . . . . 19050 1 4 imidazole [U-2H] . . . . . . 10 . . mM . . . . 19050 1 5 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19050 1 6 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 19050 1 7 EDTA [U-2H] . . . . . . 50 . . uM . . . . 19050 1 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19050 1 9 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19050 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19050 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'C-domain of Calmodulin' '[U-100% 13C; U-100% 15N]' . . 1 $C-domain_of_Calmodulin_(residues_76-148) . . 1.5 . . mM . . . . 19050 2 2 'IQ motif peptide of NaV1.2' 'natural abundance' . . 2 $IQ_motif_peptide_of_NaV1-2_(residues_1901-1927) . . 1.5 . . mM . . . . 19050 2 3 'CALCIUM ION' 'natural abundance' . . . . . . 3.3 . . mM . . . . 19050 2 4 imidazole [U-2H] . . . . . . 10 . . mM . . . . 19050 2 5 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19050 2 6 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 19050 2 7 EDTA [U-2H] . . . . . . 50 . . uM . . . . 19050 2 8 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19050 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19050 _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 . pH 19050 1 pressure 1 . atm 19050 1 temperature 298 . K 19050 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19050 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19050 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19050 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19050 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19050 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19050 2 'data analysis' 19050 2 'peak picking' 19050 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19050 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19050 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19050 3 processing 19050 3 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 19050 _Software.ID 4 _Software.Name Analysis _Software.Version 2.1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19050 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19050 4 'data analysis' 19050 4 'peak picking' 19050 4 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 19050 _Software.ID 5 _Software.Name ARIA _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 19050 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19050 5 'structure solution' 19050 5 stop_ save_ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 19050 _Software.ID 6 _Software.Name CNSSOLVE _Software.Version 1.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19050 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19050 6 refinement 19050 6 'structure solution' 19050 6 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19050 _Software.ID 7 _Software.Name 'X-PLOR NIH' _Software.Version 2.23 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19050 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19050 7 refinement 19050 7 'structure solution' 19050 7 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 19050 _Software.ID 8 _Software.Name ProcheckNMR _Software.Version 3.5.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 19050 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19050 8 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19050 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19050 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'equipped with TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19050 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance II' . 500 . . . 19050 1 2 spectrometer_2 Bruker 'Avance II' . 800 'equipped with TCI cryoprobe' . . 19050 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 19050 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19050 1 2 '2D 1H-13C HMQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19050 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19050 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19050 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19050 1 6 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19050 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19050 1 8 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19050 1 9 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19050 1 10 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19050 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19050 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19050 1 13 '3D H(C)CH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19050 1 14 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19050 1 15 '2D 1H-13C HMQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19050 1 16 '3D 1H-13C edited, 12C filtered NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19050 1 17 '2D 1H-1H doubly 12C,14N filtered NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19050 1 18 '2D 1H-1H 12C,14N filtered TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19050 1 19 '2D 1H-1H 12C filtered NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19050 1 20 '2D 1H-1H 12C,14N filtered TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19050 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19050 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '1H referenced to H2O shift; 13C and 15N referenced indirectly to 1H' 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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.76 na indirect 0.25144953 . . . . . 19050 1 H 1 water protons . . . . ppm 4.76 internal direct 1.0 . . . . . 19050 1 N 15 water protons . . . . ppm 4.76 na indirect 0.101329118 . . . . . 19050 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19050 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19050 1 2 '2D 1H-13C HMQC' . . . 19050 1 3 '3D HNCA' . . . 19050 1 4 '3D HN(CO)CA' . . . 19050 1 5 '3D HNCACB' . . . 19050 1 6 '3D HN(CO)CACB' . . . 19050 1 7 '3D HNCO' . . . 19050 1 8 '3D HN(CA)CO' . . . 19050 1 9 '3D C(CO)NH' . . . 19050 1 10 '3D H(CCO)NH' . . . 19050 1 12 '3D 1H-13C NOESY' . . . 19050 1 13 '3D H(C)CH-TOCSY' . . . 19050 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HE1 H 1 2.103 0.015 . 1 . . . A 76 MET HE1 . 19050 1 2 . 1 1 1 1 MET HE2 H 1 2.103 0.015 . 1 . . . A 76 MET HE2 . 19050 1 3 . 1 1 1 1 MET HE3 H 1 2.103 0.015 . 1 . . . A 76 MET HE3 . 19050 1 4 . 1 1 1 1 MET CE C 13 16.856 0.051 . 1 . . . A 76 MET CE . 19050 1 5 . 1 1 2 2 LYS HA H 1 4.355 0.012 . 1 . . . A 77 LYS HA . 19050 1 6 . 1 1 2 2 LYS HB2 H 1 1.824 0.015 . 1 . . . A 77 LYS HB2 . 19050 1 7 . 1 1 2 2 LYS HG3 H 1 1.444 0.013 . 1 . . . A 77 LYS HG3 . 19050 1 8 . 1 1 2 2 LYS HD3 H 1 1.706 0.013 . 1 . . . A 77 LYS HD3 . 19050 1 9 . 1 1 2 2 LYS HE3 H 1 3.001 0.009 . 1 . . . A 77 LYS HE3 . 19050 1 10 . 1 1 2 2 LYS C C 13 176.202 0.011 . 1 . . . A 77 LYS C . 19050 1 11 . 1 1 2 2 LYS CA C 13 56.379 0.155 . 1 . . . A 77 LYS CA . 19050 1 12 . 1 1 2 2 LYS CB C 13 32.944 0.126 . 1 . . . A 77 LYS CB . 19050 1 13 . 1 1 2 2 LYS CG C 13 24.490 0.141 . 1 . . . A 77 LYS CG . 19050 1 14 . 1 1 2 2 LYS CD C 13 28.942 0.081 . 1 . . . A 77 LYS CD . 19050 1 15 . 1 1 2 2 LYS CE C 13 41.874 0.093 . 1 . . . A 77 LYS CE . 19050 1 16 . 1 1 3 3 GLU H H 1 8.747 0.004 . 1 . . . A 78 GLU H . 19050 1 17 . 1 1 3 3 GLU HA H 1 4.234 0.011 . 1 . . . A 78 GLU HA . 19050 1 18 . 1 1 3 3 GLU HB2 H 1 1.964 0.015 . 1 . . . A 78 GLU HB2 . 19050 1 19 . 1 1 3 3 GLU HG3 H 1 2.294 0.015 . 1 . . . A 78 GLU HG3 . 19050 1 20 . 1 1 3 3 GLU C C 13 176.521 0.004 . 1 . . . A 78 GLU C . 19050 1 21 . 1 1 3 3 GLU CA C 13 57.084 0.134 . 1 . . . A 78 GLU CA . 19050 1 22 . 1 1 3 3 GLU CB C 13 29.974 0.101 . 1 . . . A 78 GLU CB . 19050 1 23 . 1 1 3 3 GLU CG C 13 36.341 0.065 . 1 . . . A 78 GLU CG . 19050 1 24 . 1 1 3 3 GLU N N 15 123.146 0.012 . 1 . . . A 78 GLU N . 19050 1 25 . 1 1 4 4 GLN H H 1 8.432 0.005 . 1 . . . A 79 GLN H . 19050 1 26 . 1 1 4 4 GLN HA H 1 4.336 0.010 . 1 . . . A 79 GLN HA . 19050 1 27 . 1 1 4 4 GLN HB2 H 1 2.110 0.014 . 2 . . . A 79 GLN HB2 . 19050 1 28 . 1 1 4 4 GLN HB3 H 1 2.034 0.019 . 2 . . . A 79 GLN HB3 . 19050 1 29 . 1 1 4 4 GLN HG3 H 1 2.368 0.012 . 1 . . . A 79 GLN HG3 . 19050 1 30 . 1 1 4 4 GLN HE21 H 1 6.833 0.007 . 1 . . . A 79 GLN HE21 . 19050 1 31 . 1 1 4 4 GLN HE22 H 1 7.610 0.004 . 1 . . . A 79 GLN HE22 . 19050 1 32 . 1 1 4 4 GLN C C 13 175.676 0.014 . 1 . . . A 79 GLN C . 19050 1 33 . 1 1 4 4 GLN CA C 13 56.033 0.145 . 1 . . . A 79 GLN CA . 19050 1 34 . 1 1 4 4 GLN CB C 13 29.556 0.097 . 1 . . . A 79 GLN CB . 19050 1 35 . 1 1 4 4 GLN CG C 13 33.759 0.062 . 1 . . . A 79 GLN CG . 19050 1 36 . 1 1 4 4 GLN N N 15 120.488 0.021 . 1 . . . A 79 GLN N . 19050 1 37 . 1 1 4 4 GLN NE2 N 15 112.232 0.231 . 1 . . . A 79 GLN NE2 . 19050 1 38 . 1 1 5 5 ASP H H 1 8.406 0.004 . 1 . . . A 80 ASP H . 19050 1 39 . 1 1 5 5 ASP HA H 1 4.654 0.009 . 1 . . . A 80 ASP HA . 19050 1 40 . 1 1 5 5 ASP HB2 H 1 2.662 0.013 . 2 . . . A 80 ASP HB2 . 19050 1 41 . 1 1 5 5 ASP HB3 H 1 2.713 0.017 . 2 . . . A 80 ASP HB3 . 19050 1 42 . 1 1 5 5 ASP C C 13 176.282 0.001 . 1 . . . A 80 ASP C . 19050 1 43 . 1 1 5 5 ASP CA C 13 54.536 0.128 . 1 . . . A 80 ASP CA . 19050 1 44 . 1 1 5 5 ASP CB C 13 41.280 0.086 . 1 . . . A 80 ASP CB . 19050 1 45 . 1 1 5 5 ASP N N 15 121.743 0.023 . 1 . . . A 80 ASP N . 19050 1 46 . 1 1 6 6 SER H H 1 8.381 0.007 . 1 . . . A 81 SER H . 19050 1 47 . 1 1 6 6 SER HA H 1 4.501 0.012 . 1 . . . A 81 SER HA . 19050 1 48 . 1 1 6 6 SER HB2 H 1 3.963 0.013 . 2 . . . A 81 SER HB2 . 19050 1 49 . 1 1 6 6 SER HB3 H 1 4.070 0.010 . 2 . . . A 81 SER HB3 . 19050 1 50 . 1 1 6 6 SER C C 13 175.181 0.030 . 1 . . . A 81 SER C . 19050 1 51 . 1 1 6 6 SER CA C 13 58.553 0.140 . 1 . . . A 81 SER CA . 19050 1 52 . 1 1 6 6 SER CB C 13 64.017 0.104 . 1 . . . A 81 SER CB . 19050 1 53 . 1 1 6 6 SER N N 15 116.240 0.035 . 1 . . . A 81 SER N . 19050 1 54 . 1 1 7 7 GLU H H 1 8.635 0.005 . 1 . . . A 82 GLU H . 19050 1 55 . 1 1 7 7 GLU HA H 1 4.224 0.015 . 1 . . . A 82 GLU HA . 19050 1 56 . 1 1 7 7 GLU HB2 H 1 2.084 0.017 . 1 . . . A 82 GLU HB2 . 19050 1 57 . 1 1 7 7 GLU HG3 H 1 2.346 0.018 . 1 . . . A 82 GLU HG3 . 19050 1 58 . 1 1 7 7 GLU C C 13 177.429 0.021 . 1 . . . A 82 GLU C . 19050 1 59 . 1 1 7 7 GLU CA C 13 58.624 0.066 . 1 . . . A 82 GLU CA . 19050 1 60 . 1 1 7 7 GLU CB C 13 29.652 0.084 . 1 . . . A 82 GLU CB . 19050 1 61 . 1 1 7 7 GLU CG C 13 36.444 0.067 . 1 . . . A 82 GLU CG . 19050 1 62 . 1 1 7 7 GLU N N 15 123.005 0.019 . 1 . . . A 82 GLU N . 19050 1 63 . 1 1 8 8 GLU H H 1 8.436 0.004 . 1 . . . A 83 GLU H . 19050 1 64 . 1 1 8 8 GLU HA H 1 4.065 0.011 . 1 . . . A 83 GLU HA . 19050 1 65 . 1 1 8 8 GLU HB2 H 1 2.097 0.020 . 1 . . . A 83 GLU HB2 . 19050 1 66 . 1 1 8 8 GLU HG3 H 1 2.361 0.014 . 1 . . . A 83 GLU HG3 . 19050 1 67 . 1 1 8 8 GLU C C 13 178.511 0.020 . 1 . . . A 83 GLU C . 19050 1 68 . 1 1 8 8 GLU CA C 13 59.436 0.111 . 1 . . . A 83 GLU CA . 19050 1 69 . 1 1 8 8 GLU CB C 13 29.487 0.065 . 1 . . . A 83 GLU CB . 19050 1 70 . 1 1 8 8 GLU CG C 13 36.496 0.086 . 1 . . . A 83 GLU CG . 19050 1 71 . 1 1 8 8 GLU N N 15 118.813 0.052 . 1 . . . A 83 GLU N . 19050 1 72 . 1 1 9 9 GLU H H 1 8.132 0.004 . 1 . . . A 84 GLU H . 19050 1 73 . 1 1 9 9 GLU HA H 1 4.228 0.008 . 1 . . . A 84 GLU HA . 19050 1 74 . 1 1 9 9 GLU HB2 H 1 2.207 0.019 . 2 . . . A 84 GLU HB2 . 19050 1 75 . 1 1 9 9 GLU HB3 H 1 2.327 0.027 . 2 . . . A 84 GLU HB3 . 19050 1 76 . 1 1 9 9 GLU HG2 H 1 2.433 0.015 . 2 . . . A 84 GLU HG2 . 19050 1 77 . 1 1 9 9 GLU HG3 H 1 2.324 0.029 . 2 . . . A 84 GLU HG3 . 19050 1 78 . 1 1 9 9 GLU C C 13 178.869 0.019 . 1 . . . A 84 GLU C . 19050 1 79 . 1 1 9 9 GLU CA C 13 59.003 0.164 . 1 . . . A 84 GLU CA . 19050 1 80 . 1 1 9 9 GLU CB C 13 29.997 0.170 . 1 . . . A 84 GLU CB . 19050 1 81 . 1 1 9 9 GLU CG C 13 36.846 0.075 . 1 . . . A 84 GLU CG . 19050 1 82 . 1 1 9 9 GLU N N 15 118.916 0.036 . 1 . . . A 84 GLU N . 19050 1 83 . 1 1 10 10 LEU H H 1 8.027 0.007 . 1 . . . A 85 LEU H . 19050 1 84 . 1 1 10 10 LEU HA H 1 4.325 0.025 . 1 . . . A 85 LEU HA . 19050 1 85 . 1 1 10 10 LEU HB2 H 1 1.661 0.027 . 2 . . . A 85 LEU HB2 . 19050 1 86 . 1 1 10 10 LEU HB3 H 1 2.335 0.017 . 2 . . . A 85 LEU HB3 . 19050 1 87 . 1 1 10 10 LEU HG H 1 1.829 0.023 . 1 . . . A 85 LEU HG . 19050 1 88 . 1 1 10 10 LEU HD11 H 1 0.888 0.010 . 2 . . . A 85 LEU HD11 . 19050 1 89 . 1 1 10 10 LEU HD12 H 1 0.888 0.010 . 2 . . . A 85 LEU HD12 . 19050 1 90 . 1 1 10 10 LEU HD13 H 1 0.888 0.010 . 2 . . . A 85 LEU HD13 . 19050 1 91 . 1 1 10 10 LEU HD21 H 1 0.816 0.021 . 2 . . . A 85 LEU HD21 . 19050 1 92 . 1 1 10 10 LEU HD22 H 1 0.816 0.021 . 2 . . . A 85 LEU HD22 . 19050 1 93 . 1 1 10 10 LEU HD23 H 1 0.816 0.021 . 2 . . . A 85 LEU HD23 . 19050 1 94 . 1 1 10 10 LEU C C 13 178.906 0.031 . 1 . . . A 85 LEU C . 19050 1 95 . 1 1 10 10 LEU CA C 13 57.921 0.113 . 1 . . . A 85 LEU CA . 19050 1 96 . 1 1 10 10 LEU CB C 13 41.983 0.094 . 1 . . . A 85 LEU CB . 19050 1 97 . 1 1 10 10 LEU CG C 13 27.254 0.110 . 1 . . . A 85 LEU CG . 19050 1 98 . 1 1 10 10 LEU CD1 C 13 26.303 0.146 . 2 . . . A 85 LEU CD1 . 19050 1 99 . 1 1 10 10 LEU CD2 C 13 23.394 0.087 . 2 . . . A 85 LEU CD2 . 19050 1 100 . 1 1 10 10 LEU N N 15 121.056 0.128 . 1 . . . A 85 LEU N . 19050 1 101 . 1 1 11 11 ILE H H 1 8.230 0.006 . 1 . . . A 86 ILE H . 19050 1 102 . 1 1 11 11 ILE HA H 1 3.825 0.009 . 1 . . . A 86 ILE HA . 19050 1 103 . 1 1 11 11 ILE HB H 1 1.882 0.016 . 1 . . . A 86 ILE HB . 19050 1 104 . 1 1 11 11 ILE HG12 H 1 0.859 0.018 . 2 . . . A 86 ILE HG12 . 19050 1 105 . 1 1 11 11 ILE HG13 H 1 1.814 0.015 . 2 . . . A 86 ILE HG13 . 19050 1 106 . 1 1 11 11 ILE HG21 H 1 0.879 0.012 . 1 . . . A 86 ILE HG21 . 19050 1 107 . 1 1 11 11 ILE HG22 H 1 0.879 0.012 . 1 . . . A 86 ILE HG22 . 19050 1 108 . 1 1 11 11 ILE HG23 H 1 0.879 0.012 . 1 . . . A 86 ILE HG23 . 19050 1 109 . 1 1 11 11 ILE HD11 H 1 0.642 0.019 . 1 . . . A 86 ILE HD11 . 19050 1 110 . 1 1 11 11 ILE HD12 H 1 0.642 0.019 . 1 . . . A 86 ILE HD12 . 19050 1 111 . 1 1 11 11 ILE HD13 H 1 0.642 0.019 . 1 . . . A 86 ILE HD13 . 19050 1 112 . 1 1 11 11 ILE C C 13 178.159 0.007 . 1 . . . A 86 ILE C . 19050 1 113 . 1 1 11 11 ILE CA C 13 64.848 0.099 . 1 . . . A 86 ILE CA . 19050 1 114 . 1 1 11 11 ILE CB C 13 38.148 0.104 . 1 . . . A 86 ILE CB . 19050 1 115 . 1 1 11 11 ILE CG1 C 13 28.936 0.099 . 1 . . . A 86 ILE CG1 . 19050 1 116 . 1 1 11 11 ILE CG2 C 13 17.297 0.119 . 1 . . . A 86 ILE CG2 . 19050 1 117 . 1 1 11 11 ILE CD1 C 13 13.343 0.065 . 1 . . . A 86 ILE CD1 . 19050 1 118 . 1 1 11 11 ILE N N 15 121.050 0.049 . 1 . . . A 86 ILE N . 19050 1 119 . 1 1 12 12 GLU H H 1 7.718 0.006 . 1 . . . A 87 GLU H . 19050 1 120 . 1 1 12 12 GLU HA H 1 4.012 0.013 . 1 . . . A 87 GLU HA . 19050 1 121 . 1 1 12 12 GLU HB2 H 1 2.157 0.017 . 1 . . . A 87 GLU HB2 . 19050 1 122 . 1 1 12 12 GLU HG3 H 1 2.368 0.014 . 1 . . . A 87 GLU HG3 . 19050 1 123 . 1 1 12 12 GLU C C 13 179.183 0.005 . 1 . . . A 87 GLU C . 19050 1 124 . 1 1 12 12 GLU CA C 13 59.078 0.088 . 1 . . . A 87 GLU CA . 19050 1 125 . 1 1 12 12 GLU CB C 13 29.369 0.160 . 1 . . . A 87 GLU CB . 19050 1 126 . 1 1 12 12 GLU CG C 13 36.483 0.064 . 1 . . . A 87 GLU CG . 19050 1 127 . 1 1 12 12 GLU N N 15 118.341 0.018 . 1 . . . A 87 GLU N . 19050 1 128 . 1 1 13 13 ALA H H 1 8.038 0.003 . 1 . . . A 88 ALA H . 19050 1 129 . 1 1 13 13 ALA HA H 1 3.880 0.013 . 1 . . . A 88 ALA HA . 19050 1 130 . 1 1 13 13 ALA HB1 H 1 1.133 0.014 . 1 . . . A 88 ALA HB1 . 19050 1 131 . 1 1 13 13 ALA HB2 H 1 1.133 0.014 . 1 . . . A 88 ALA HB2 . 19050 1 132 . 1 1 13 13 ALA HB3 H 1 1.133 0.014 . 1 . . . A 88 ALA HB3 . 19050 1 133 . 1 1 13 13 ALA C C 13 178.594 0.003 . 1 . . . A 88 ALA C . 19050 1 134 . 1 1 13 13 ALA CA C 13 55.200 0.086 . 1 . . . A 88 ALA CA . 19050 1 135 . 1 1 13 13 ALA CB C 13 17.291 0.108 . 1 . . . A 88 ALA CB . 19050 1 136 . 1 1 13 13 ALA N N 15 121.292 0.065 . 1 . . . A 88 ALA N . 19050 1 137 . 1 1 14 14 PHE H H 1 8.442 0.007 . 1 . . . A 89 PHE H . 19050 1 138 . 1 1 14 14 PHE HA H 1 2.974 0.012 . 1 . . . A 89 PHE HA . 19050 1 139 . 1 1 14 14 PHE HB2 H 1 2.945 0.022 . 2 . . . A 89 PHE HB2 . 19050 1 140 . 1 1 14 14 PHE HB3 H 1 3.180 0.021 . 2 . . . A 89 PHE HB3 . 19050 1 141 . 1 1 14 14 PHE HD1 H 1 6.634 0.011 . 3 . . . A 89 PHE HD1 . 19050 1 142 . 1 1 14 14 PHE HD2 H 1 6.634 0.011 . 3 . . . A 89 PHE HD2 . 19050 1 143 . 1 1 14 14 PHE HE1 H 1 7.045 0.016 . 3 . . . A 89 PHE HE1 . 19050 1 144 . 1 1 14 14 PHE HE2 H 1 7.045 0.016 . 3 . . . A 89 PHE HE2 . 19050 1 145 . 1 1 14 14 PHE HZ H 1 6.918 0.004 . 1 . . . A 89 PHE HZ . 19050 1 146 . 1 1 14 14 PHE C C 13 176.920 0.037 . 1 . . . A 89 PHE C . 19050 1 147 . 1 1 14 14 PHE CA C 13 62.274 0.085 . 1 . . . A 89 PHE CA . 19050 1 148 . 1 1 14 14 PHE CB C 13 39.238 0.089 . 1 . . . A 89 PHE CB . 19050 1 149 . 1 1 14 14 PHE CD1 C 13 131.656 0.066 . 3 . . . A 89 PHE CD1 . 19050 1 150 . 1 1 14 14 PHE CD2 C 13 131.656 0.066 . 3 . . . A 89 PHE CD2 . 19050 1 151 . 1 1 14 14 PHE CE1 C 13 131.267 0.100 . 3 . . . A 89 PHE CE1 . 19050 1 152 . 1 1 14 14 PHE CE2 C 13 131.267 0.100 . 3 . . . A 89 PHE CE2 . 19050 1 153 . 1 1 14 14 PHE CZ C 13 131.764 0.050 . 1 . . . A 89 PHE CZ . 19050 1 154 . 1 1 14 14 PHE N N 15 118.869 0.058 . 1 . . . A 89 PHE N . 19050 1 155 . 1 1 15 15 LYS H H 1 7.651 0.006 . 1 . . . A 90 LYS H . 19050 1 156 . 1 1 15 15 LYS HA H 1 3.826 0.008 . 1 . . . A 90 LYS HA . 19050 1 157 . 1 1 15 15 LYS HB2 H 1 1.876 0.016 . 1 . . . A 90 LYS HB2 . 19050 1 158 . 1 1 15 15 LYS HG2 H 1 1.882 0.013 . 2 . . . A 90 LYS HG2 . 19050 1 159 . 1 1 15 15 LYS HG3 H 1 1.568 0.014 . 2 . . . A 90 LYS HG3 . 19050 1 160 . 1 1 15 15 LYS HD3 H 1 1.690 0.009 . 1 . . . A 90 LYS HD3 . 19050 1 161 . 1 1 15 15 LYS HE3 H 1 2.908 0.009 . 1 . . . A 90 LYS HE3 . 19050 1 162 . 1 1 15 15 LYS C C 13 178.143 0.023 . 1 . . . A 90 LYS C . 19050 1 163 . 1 1 15 15 LYS CA C 13 58.993 0.129 . 1 . . . A 90 LYS CA . 19050 1 164 . 1 1 15 15 LYS CB C 13 32.835 0.131 . 1 . . . A 90 LYS CB . 19050 1 165 . 1 1 15 15 LYS CG C 13 25.877 0.093 . 1 . . . A 90 LYS CG . 19050 1 166 . 1 1 15 15 LYS CD C 13 29.715 0.110 . 1 . . . A 90 LYS CD . 19050 1 167 . 1 1 15 15 LYS CE C 13 41.817 0.064 . 1 . . . A 90 LYS CE . 19050 1 168 . 1 1 15 15 LYS N N 15 114.673 0.063 . 1 . . . A 90 LYS N . 19050 1 169 . 1 1 16 16 VAL H H 1 7.289 0.008 . 1 . . . A 91 VAL H . 19050 1 170 . 1 1 16 16 VAL HA H 1 3.289 0.009 . 1 . . . A 91 VAL HA . 19050 1 171 . 1 1 16 16 VAL HB H 1 2.030 0.010 . 1 . . . A 91 VAL HB . 19050 1 172 . 1 1 16 16 VAL HG11 H 1 0.782 0.017 . 2 . . . A 91 VAL HG11 . 19050 1 173 . 1 1 16 16 VAL HG12 H 1 0.782 0.017 . 2 . . . A 91 VAL HG12 . 19050 1 174 . 1 1 16 16 VAL HG13 H 1 0.782 0.017 . 2 . . . A 91 VAL HG13 . 19050 1 175 . 1 1 16 16 VAL HG21 H 1 0.114 0.007 . 2 . . . A 91 VAL HG21 . 19050 1 176 . 1 1 16 16 VAL HG22 H 1 0.114 0.007 . 2 . . . A 91 VAL HG22 . 19050 1 177 . 1 1 16 16 VAL HG23 H 1 0.114 0.007 . 2 . . . A 91 VAL HG23 . 19050 1 178 . 1 1 16 16 VAL C C 13 176.506 0.005 . 1 . . . A 91 VAL C . 19050 1 179 . 1 1 16 16 VAL CA C 13 65.581 0.083 . 1 . . . A 91 VAL CA . 19050 1 180 . 1 1 16 16 VAL CB C 13 30.954 0.108 . 1 . . . A 91 VAL CB . 19050 1 181 . 1 1 16 16 VAL CG1 C 13 23.072 0.109 . 2 . . . A 91 VAL CG1 . 19050 1 182 . 1 1 16 16 VAL CG2 C 13 20.205 0.070 . 2 . . . A 91 VAL CG2 . 19050 1 183 . 1 1 16 16 VAL N N 15 118.655 0.068 . 1 . . . A 91 VAL N . 19050 1 184 . 1 1 17 17 PHE H H 1 6.788 0.013 . 1 . . . A 92 PHE H . 19050 1 185 . 1 1 17 17 PHE HA H 1 4.131 0.012 . 1 . . . A 92 PHE HA . 19050 1 186 . 1 1 17 17 PHE HB2 H 1 2.428 0.014 . 2 . . . A 92 PHE HB2 . 19050 1 187 . 1 1 17 17 PHE HB3 H 1 2.647 0.012 . 2 . . . A 92 PHE HB3 . 19050 1 188 . 1 1 17 17 PHE HD1 H 1 7.251 0.014 . 3 . . . A 92 PHE HD1 . 19050 1 189 . 1 1 17 17 PHE HD2 H 1 7.251 0.014 . 3 . . . A 92 PHE HD2 . 19050 1 190 . 1 1 17 17 PHE HE1 H 1 7.088 0.029 . 3 . . . A 92 PHE HE1 . 19050 1 191 . 1 1 17 17 PHE HE2 H 1 7.088 0.029 . 3 . . . A 92 PHE HE2 . 19050 1 192 . 1 1 17 17 PHE HZ H 1 7.217 0.023 . 1 . . . A 92 PHE HZ . 19050 1 193 . 1 1 17 17 PHE C C 13 175.735 0.014 . 1 . . . A 92 PHE C . 19050 1 194 . 1 1 17 17 PHE CA C 13 60.560 0.130 . 1 . . . A 92 PHE CA . 19050 1 195 . 1 1 17 17 PHE CB C 13 40.660 0.066 . 1 . . . A 92 PHE CB . 19050 1 196 . 1 1 17 17 PHE CD1 C 13 131.834 0.032 . 3 . . . A 92 PHE CD1 . 19050 1 197 . 1 1 17 17 PHE CD2 C 13 131.834 0.032 . 3 . . . A 92 PHE CD2 . 19050 1 198 . 1 1 17 17 PHE CE1 C 13 130.489 0.093 . 3 . . . A 92 PHE CE1 . 19050 1 199 . 1 1 17 17 PHE CE2 C 13 130.489 0.093 . 3 . . . A 92 PHE CE2 . 19050 1 200 . 1 1 17 17 PHE CZ C 13 129.212 0.049 . 1 . . . A 92 PHE CZ . 19050 1 201 . 1 1 17 17 PHE N N 15 115.100 0.049 . 1 . . . A 92 PHE N . 19050 1 202 . 1 1 18 18 ASP H H 1 7.720 0.008 . 1 . . . A 93 ASP H . 19050 1 203 . 1 1 18 18 ASP HA H 1 4.508 0.015 . 1 . . . A 93 ASP HA . 19050 1 204 . 1 1 18 18 ASP HB2 H 1 1.343 0.013 . 2 . . . A 93 ASP HB2 . 19050 1 205 . 1 1 18 18 ASP HB3 H 1 2.219 0.019 . 2 . . . A 93 ASP HB3 . 19050 1 206 . 1 1 18 18 ASP C C 13 177.583 0.011 . 1 . . . A 93 ASP C . 19050 1 207 . 1 1 18 18 ASP CA C 13 51.872 0.129 . 1 . . . A 93 ASP CA . 19050 1 208 . 1 1 18 18 ASP CB C 13 38.448 0.106 . 1 . . . A 93 ASP CB . 19050 1 209 . 1 1 18 18 ASP N N 15 115.789 0.052 . 1 . . . A 93 ASP N . 19050 1 210 . 1 1 19 19 ARG H H 1 7.511 0.010 . 1 . . . A 94 ARG H . 19050 1 211 . 1 1 19 19 ARG HA H 1 3.817 0.016 . 1 . . . A 94 ARG HA . 19050 1 212 . 1 1 19 19 ARG HB2 H 1 1.738 0.018 . 2 . . . A 94 ARG HB2 . 19050 1 213 . 1 1 19 19 ARG HB3 H 1 1.901 0.011 . 2 . . . A 94 ARG HB3 . 19050 1 214 . 1 1 19 19 ARG HG2 H 1 1.735 0.013 . 2 . . . A 94 ARG HG2 . 19050 1 215 . 1 1 19 19 ARG HG3 H 1 1.586 0.018 . 2 . . . A 94 ARG HG3 . 19050 1 216 . 1 1 19 19 ARG HD2 H 1 3.085 0.014 . 1 . . . A 94 ARG HD2 . 19050 1 217 . 1 1 19 19 ARG C C 13 178.022 0.025 . 1 . . . A 94 ARG C . 19050 1 218 . 1 1 19 19 ARG CA C 13 59.454 0.122 . 1 . . . A 94 ARG CA . 19050 1 219 . 1 1 19 19 ARG CB C 13 30.867 0.110 . 1 . . . A 94 ARG CB . 19050 1 220 . 1 1 19 19 ARG CG C 13 26.954 0.191 . 1 . . . A 94 ARG CG . 19050 1 221 . 1 1 19 19 ARG CD C 13 43.146 0.146 . 1 . . . A 94 ARG CD . 19050 1 222 . 1 1 19 19 ARG N N 15 124.129 0.041 . 1 . . . A 94 ARG N . 19050 1 223 . 1 1 20 20 ASP H H 1 8.278 0.008 . 1 . . . A 95 ASP H . 19050 1 224 . 1 1 20 20 ASP HA H 1 4.531 0.012 . 1 . . . A 95 ASP HA . 19050 1 225 . 1 1 20 20 ASP HB2 H 1 2.626 0.012 . 2 . . . A 95 ASP HB2 . 19050 1 226 . 1 1 20 20 ASP HB3 H 1 3.066 0.012 . 2 . . . A 95 ASP HB3 . 19050 1 227 . 1 1 20 20 ASP C C 13 177.952 0.009 . 1 . . . A 95 ASP C . 19050 1 228 . 1 1 20 20 ASP CA C 13 53.019 0.103 . 1 . . . A 95 ASP CA . 19050 1 229 . 1 1 20 20 ASP CB C 13 39.675 0.156 . 1 . . . A 95 ASP CB . 19050 1 230 . 1 1 20 20 ASP N N 15 113.762 0.031 . 1 . . . A 95 ASP N . 19050 1 231 . 1 1 21 21 GLY H H 1 7.745 0.004 . 1 . . . A 96 GLY H . 19050 1 232 . 1 1 21 21 GLY HA2 H 1 3.857 0.023 . 1 . . . A 96 GLY HA2 . 19050 1 233 . 1 1 21 21 GLY HA3 H 1 3.856 0.018 . 1 . . . A 96 GLY HA3 . 19050 1 234 . 1 1 21 21 GLY C C 13 175.040 0.005 . 1 . . . A 96 GLY C . 19050 1 235 . 1 1 21 21 GLY CA C 13 47.097 0.087 . 1 . . . A 96 GLY CA . 19050 1 236 . 1 1 21 21 GLY N N 15 108.646 0.026 . 1 . . . A 96 GLY N . 19050 1 237 . 1 1 22 22 ASN H H 1 8.202 0.006 . 1 . . . A 97 ASN H . 19050 1 238 . 1 1 22 22 ASN HA H 1 4.611 0.014 . 1 . . . A 97 ASN HA . 19050 1 239 . 1 1 22 22 ASN HB2 H 1 2.598 0.018 . 2 . . . A 97 ASN HB2 . 19050 1 240 . 1 1 22 22 ASN HB3 H 1 3.269 0.011 . 2 . . . A 97 ASN HB3 . 19050 1 241 . 1 1 22 22 ASN HD21 H 1 6.825 0.030 . 1 . . . A 97 ASN HD21 . 19050 1 242 . 1 1 22 22 ASN HD22 H 1 7.959 0.006 . 1 . . . A 97 ASN HD22 . 19050 1 243 . 1 1 22 22 ASN C C 13 176.101 0.010 . 1 . . . A 97 ASN C . 19050 1 244 . 1 1 22 22 ASN CA C 13 52.563 0.096 . 1 . . . A 97 ASN CA . 19050 1 245 . 1 1 22 22 ASN CB C 13 37.775 0.104 . 1 . . . A 97 ASN CB . 19050 1 246 . 1 1 22 22 ASN N N 15 119.389 0.026 . 1 . . . A 97 ASN N . 19050 1 247 . 1 1 22 22 ASN ND2 N 15 115.323 0.184 . 1 . . . A 97 ASN ND2 . 19050 1 248 . 1 1 23 23 GLY H H 1 10.849 0.003 . 1 . . . A 98 GLY H . 19050 1 249 . 1 1 23 23 GLY HA2 H 1 4.272 0.008 . 2 . . . A 98 GLY HA2 . 19050 1 250 . 1 1 23 23 GLY HA3 H 1 3.641 0.011 . 2 . . . A 98 GLY HA3 . 19050 1 251 . 1 1 23 23 GLY C C 13 172.995 0.010 . 1 . . . A 98 GLY C . 19050 1 252 . 1 1 23 23 GLY CA C 13 45.281 0.069 . 1 . . . A 98 GLY CA . 19050 1 253 . 1 1 23 23 GLY N N 15 113.536 0.058 . 1 . . . A 98 GLY N . 19050 1 254 . 1 1 24 24 LEU H H 1 7.491 0.011 . 1 . . . A 99 LEU H . 19050 1 255 . 1 1 24 24 LEU HA H 1 4.885 0.009 . 1 . . . A 99 LEU HA . 19050 1 256 . 1 1 24 24 LEU HB2 H 1 0.960 0.014 . 2 . . . A 99 LEU HB2 . 19050 1 257 . 1 1 24 24 LEU HB3 H 1 1.567 0.009 . 2 . . . A 99 LEU HB3 . 19050 1 258 . 1 1 24 24 LEU HG H 1 1.333 0.017 . 1 . . . A 99 LEU HG . 19050 1 259 . 1 1 24 24 LEU HD11 H 1 0.882 0.009 . 2 . . . A 99 LEU HD11 . 19050 1 260 . 1 1 24 24 LEU HD12 H 1 0.882 0.009 . 2 . . . A 99 LEU HD12 . 19050 1 261 . 1 1 24 24 LEU HD13 H 1 0.882 0.009 . 2 . . . A 99 LEU HD13 . 19050 1 262 . 1 1 24 24 LEU HD21 H 1 0.438 0.011 . 2 . . . A 99 LEU HD21 . 19050 1 263 . 1 1 24 24 LEU HD22 H 1 0.438 0.011 . 2 . . . A 99 LEU HD22 . 19050 1 264 . 1 1 24 24 LEU HD23 H 1 0.438 0.011 . 2 . . . A 99 LEU HD23 . 19050 1 265 . 1 1 24 24 LEU C C 13 175.779 0.032 . 1 . . . A 99 LEU C . 19050 1 266 . 1 1 24 24 LEU CA C 13 52.679 0.094 . 1 . . . A 99 LEU CA . 19050 1 267 . 1 1 24 24 LEU CB C 13 46.301 0.073 . 1 . . . A 99 LEU CB . 19050 1 268 . 1 1 24 24 LEU CG C 13 25.799 0.097 . 1 . . . A 99 LEU CG . 19050 1 269 . 1 1 24 24 LEU CD1 C 13 23.517 0.110 . 2 . . . A 99 LEU CD1 . 19050 1 270 . 1 1 24 24 LEU CD2 C 13 25.160 0.103 . 2 . . . A 99 LEU CD2 . 19050 1 271 . 1 1 24 24 LEU N N 15 119.091 0.033 . 1 . . . A 99 LEU N . 19050 1 272 . 1 1 25 25 ILE H H 1 9.961 0.006 . 1 . . . A 100 ILE H . 19050 1 273 . 1 1 25 25 ILE HA H 1 4.708 0.018 . 1 . . . A 100 ILE HA . 19050 1 274 . 1 1 25 25 ILE HB H 1 1.961 0.012 . 1 . . . A 100 ILE HB . 19050 1 275 . 1 1 25 25 ILE HG12 H 1 0.118 0.012 . 2 . . . A 100 ILE HG12 . 19050 1 276 . 1 1 25 25 ILE HG13 H 1 1.344 0.013 . 2 . . . A 100 ILE HG13 . 19050 1 277 . 1 1 25 25 ILE HG21 H 1 0.954 0.013 . 1 . . . A 100 ILE HG21 . 19050 1 278 . 1 1 25 25 ILE HG22 H 1 0.954 0.013 . 1 . . . A 100 ILE HG22 . 19050 1 279 . 1 1 25 25 ILE HG23 H 1 0.954 0.013 . 1 . . . A 100 ILE HG23 . 19050 1 280 . 1 1 25 25 ILE HD11 H 1 0.403 0.010 . 1 . . . A 100 ILE HD11 . 19050 1 281 . 1 1 25 25 ILE HD12 H 1 0.403 0.010 . 1 . . . A 100 ILE HD12 . 19050 1 282 . 1 1 25 25 ILE HD13 H 1 0.403 0.010 . 1 . . . A 100 ILE HD13 . 19050 1 283 . 1 1 25 25 ILE C C 13 175.828 0.011 . 1 . . . A 100 ILE C . 19050 1 284 . 1 1 25 25 ILE CA C 13 61.451 0.099 . 1 . . . A 100 ILE CA . 19050 1 285 . 1 1 25 25 ILE CB C 13 38.773 0.071 . 1 . . . A 100 ILE CB . 19050 1 286 . 1 1 25 25 ILE CG1 C 13 26.768 0.071 . 1 . . . A 100 ILE CG1 . 19050 1 287 . 1 1 25 25 ILE CG2 C 13 17.724 0.066 . 1 . . . A 100 ILE CG2 . 19050 1 288 . 1 1 25 25 ILE CD1 C 13 15.651 0.063 . 1 . . . A 100 ILE CD1 . 19050 1 289 . 1 1 25 25 ILE N N 15 128.255 0.021 . 1 . . . A 100 ILE N . 19050 1 290 . 1 1 26 26 SER H H 1 9.270 0.006 . 1 . . . A 101 SER H . 19050 1 291 . 1 1 26 26 SER HA H 1 4.783 0.016 . 1 . . . A 101 SER HA . 19050 1 292 . 1 1 26 26 SER HB2 H 1 3.996 0.010 . 2 . . . A 101 SER HB2 . 19050 1 293 . 1 1 26 26 SER HB3 H 1 4.377 0.010 . 2 . . . A 101 SER HB3 . 19050 1 294 . 1 1 26 26 SER C C 13 174.834 0.050 . 1 . . . A 101 SER C . 19050 1 295 . 1 1 26 26 SER CA C 13 55.506 0.086 . 1 . . . A 101 SER CA . 19050 1 296 . 1 1 26 26 SER CB C 13 67.093 0.160 . 1 . . . A 101 SER CB . 19050 1 297 . 1 1 26 26 SER N N 15 124.506 0.052 . 1 . . . A 101 SER N . 19050 1 298 . 1 1 27 27 ALA H H 1 9.219 0.007 . 1 . . . A 102 ALA H . 19050 1 299 . 1 1 27 27 ALA HA H 1 3.872 0.013 . 1 . . . A 102 ALA HA . 19050 1 300 . 1 1 27 27 ALA HB1 H 1 1.417 0.011 . 1 . . . A 102 ALA HB1 . 19050 1 301 . 1 1 27 27 ALA HB2 H 1 1.417 0.011 . 1 . . . A 102 ALA HB2 . 19050 1 302 . 1 1 27 27 ALA HB3 H 1 1.417 0.011 . 1 . . . A 102 ALA HB3 . 19050 1 303 . 1 1 27 27 ALA C C 13 179.294 0.003 . 1 . . . A 102 ALA C . 19050 1 304 . 1 1 27 27 ALA CA C 13 55.722 0.121 . 1 . . . A 102 ALA CA . 19050 1 305 . 1 1 27 27 ALA CB C 13 17.942 0.089 . 1 . . . A 102 ALA CB . 19050 1 306 . 1 1 27 27 ALA N N 15 123.242 0.031 . 1 . . . A 102 ALA N . 19050 1 307 . 1 1 28 28 ALA H H 1 8.206 0.004 . 1 . . . A 103 ALA H . 19050 1 308 . 1 1 28 28 ALA HA H 1 4.065 0.010 . 1 . . . A 103 ALA HA . 19050 1 309 . 1 1 28 28 ALA HB1 H 1 1.429 0.013 . 1 . . . A 103 ALA HB1 . 19050 1 310 . 1 1 28 28 ALA HB2 H 1 1.429 0.013 . 1 . . . A 103 ALA HB2 . 19050 1 311 . 1 1 28 28 ALA HB3 H 1 1.429 0.013 . 1 . . . A 103 ALA HB3 . 19050 1 312 . 1 1 28 28 ALA C C 13 181.791 0.016 . 1 . . . A 103 ALA C . 19050 1 313 . 1 1 28 28 ALA CA C 13 55.100 0.081 . 1 . . . A 103 ALA CA . 19050 1 314 . 1 1 28 28 ALA CB C 13 18.303 0.102 . 1 . . . A 103 ALA CB . 19050 1 315 . 1 1 28 28 ALA N N 15 118.440 0.039 . 1 . . . A 103 ALA N . 19050 1 316 . 1 1 29 29 GLU H H 1 7.905 0.006 . 1 . . . A 104 GLU H . 19050 1 317 . 1 1 29 29 GLU HA H 1 4.022 0.018 . 1 . . . A 104 GLU HA . 19050 1 318 . 1 1 29 29 GLU HB2 H 1 2.589 0.017 . 2 . . . A 104 GLU HB2 . 19050 1 319 . 1 1 29 29 GLU HB3 H 1 2.794 0.017 . 2 . . . A 104 GLU HB3 . 19050 1 320 . 1 1 29 29 GLU HG2 H 1 2.206 0.020 . 2 . . . A 104 GLU HG2 . 19050 1 321 . 1 1 29 29 GLU HG3 H 1 2.609 0.018 . 2 . . . A 104 GLU HG3 . 19050 1 322 . 1 1 29 29 GLU C C 13 178.034 0.004 . 1 . . . A 104 GLU C . 19050 1 323 . 1 1 29 29 GLU CA C 13 59.680 0.100 . 1 . . . A 104 GLU CA . 19050 1 324 . 1 1 29 29 GLU CB C 13 28.956 0.096 . 1 . . . A 104 GLU CB . 19050 1 325 . 1 1 29 29 GLU CG C 13 38.055 0.050 . 1 . . . A 104 GLU CG . 19050 1 326 . 1 1 29 29 GLU N N 15 120.314 0.021 . 1 . . . A 104 GLU N . 19050 1 327 . 1 1 30 30 LEU H H 1 8.586 0.012 . 1 . . . A 105 LEU H . 19050 1 328 . 1 1 30 30 LEU HA H 1 4.109 0.010 . 1 . . . A 105 LEU HA . 19050 1 329 . 1 1 30 30 LEU HB2 H 1 1.869 0.013 . 2 . . . A 105 LEU HB2 . 19050 1 330 . 1 1 30 30 LEU HB3 H 1 1.573 0.016 . 2 . . . A 105 LEU HB3 . 19050 1 331 . 1 1 30 30 LEU HG H 1 1.574 0.015 . 1 . . . A 105 LEU HG . 19050 1 332 . 1 1 30 30 LEU HD11 H 1 0.857 0.015 . 2 . . . A 105 LEU HD11 . 19050 1 333 . 1 1 30 30 LEU HD12 H 1 0.857 0.015 . 2 . . . A 105 LEU HD12 . 19050 1 334 . 1 1 30 30 LEU HD13 H 1 0.857 0.015 . 2 . . . A 105 LEU HD13 . 19050 1 335 . 1 1 30 30 LEU HD21 H 1 0.843 0.022 . 2 . . . A 105 LEU HD21 . 19050 1 336 . 1 1 30 30 LEU HD22 H 1 0.843 0.022 . 2 . . . A 105 LEU HD22 . 19050 1 337 . 1 1 30 30 LEU HD23 H 1 0.843 0.022 . 2 . . . A 105 LEU HD23 . 19050 1 338 . 1 1 30 30 LEU C C 13 178.607 0.009 . 1 . . . A 105 LEU C . 19050 1 339 . 1 1 30 30 LEU CA C 13 58.633 0.103 . 1 . . . A 105 LEU CA . 19050 1 340 . 1 1 30 30 LEU CB C 13 42.242 0.091 . 1 . . . A 105 LEU CB . 19050 1 341 . 1 1 30 30 LEU CG C 13 27.029 0.076 . 1 . . . A 105 LEU CG . 19050 1 342 . 1 1 30 30 LEU CD1 C 13 24.374 0.150 . 2 . . . A 105 LEU CD1 . 19050 1 343 . 1 1 30 30 LEU CD2 C 13 25.868 0.084 . 2 . . . A 105 LEU CD2 . 19050 1 344 . 1 1 30 30 LEU N N 15 119.500 0.024 . 1 . . . A 105 LEU N . 19050 1 345 . 1 1 31 31 ARG H H 1 8.690 0.006 . 1 . . . A 106 ARG H . 19050 1 346 . 1 1 31 31 ARG HA H 1 3.831 0.007 . 1 . . . A 106 ARG HA . 19050 1 347 . 1 1 31 31 ARG HB3 H 1 1.972 0.014 . 1 . . . A 106 ARG HB3 . 19050 1 348 . 1 1 31 31 ARG HG3 H 1 1.651 0.018 . 1 . . . A 106 ARG HG3 . 19050 1 349 . 1 1 31 31 ARG HD2 H 1 3.178 0.013 . 2 . . . A 106 ARG HD2 . 19050 1 350 . 1 1 31 31 ARG HD3 H 1 3.231 0.020 . 2 . . . A 106 ARG HD3 . 19050 1 351 . 1 1 31 31 ARG HE H 1 7.256 0.003 . 1 . . . A 106 ARG HE . 19050 1 352 . 1 1 31 31 ARG C C 13 178.932 0.070 . 1 . . . A 106 ARG C . 19050 1 353 . 1 1 31 31 ARG CA C 13 60.018 0.105 . 1 . . . A 106 ARG CA . 19050 1 354 . 1 1 31 31 ARG CB C 13 30.671 0.140 . 1 . . . A 106 ARG CB . 19050 1 355 . 1 1 31 31 ARG CG C 13 27.671 0.137 . 1 . . . A 106 ARG CG . 19050 1 356 . 1 1 31 31 ARG CD C 13 43.428 0.194 . 1 . . . A 106 ARG CD . 19050 1 357 . 1 1 31 31 ARG N N 15 116.602 0.056 . 1 . . . A 106 ARG N . 19050 1 358 . 1 1 31 31 ARG NE N 15 84.659 0.020 . 1 . . . A 106 ARG NE . 19050 1 359 . 1 1 32 32 HIS H H 1 7.992 0.022 . 1 . . . A 107 HIS H . 19050 1 360 . 1 1 32 32 HIS HA H 1 4.199 0.010 . 1 . . . A 107 HIS HA . 19050 1 361 . 1 1 32 32 HIS HB2 H 1 3.271 0.019 . 2 . . . A 107 HIS HB2 . 19050 1 362 . 1 1 32 32 HIS HB3 H 1 3.302 0.022 . 2 . . . A 107 HIS HB3 . 19050 1 363 . 1 1 32 32 HIS HD2 H 1 6.763 0.011 . 1 . . . A 107 HIS HD2 . 19050 1 364 . 1 1 32 32 HIS C C 13 177.974 0.029 . 1 . . . A 107 HIS C . 19050 1 365 . 1 1 32 32 HIS CA C 13 60.144 0.144 . 1 . . . A 107 HIS CA . 19050 1 366 . 1 1 32 32 HIS CB C 13 31.385 0.166 . 1 . . . A 107 HIS CB . 19050 1 367 . 1 1 32 32 HIS CD2 C 13 119.403 0.038 . 1 . . . A 107 HIS CD2 . 19050 1 368 . 1 1 32 32 HIS N N 15 119.516 0.074 . 1 . . . A 107 HIS N . 19050 1 369 . 1 1 33 33 VAL H H 1 8.770 0.011 . 1 . . . A 108 VAL H . 19050 1 370 . 1 1 33 33 VAL HA H 1 3.565 0.014 . 1 . . . A 108 VAL HA . 19050 1 371 . 1 1 33 33 VAL HB H 1 2.047 0.011 . 1 . . . A 108 VAL HB . 19050 1 372 . 1 1 33 33 VAL HG11 H 1 0.363 0.014 . 2 . . . A 108 VAL HG11 . 19050 1 373 . 1 1 33 33 VAL HG12 H 1 0.363 0.014 . 2 . . . A 108 VAL HG12 . 19050 1 374 . 1 1 33 33 VAL HG13 H 1 0.363 0.014 . 2 . . . A 108 VAL HG13 . 19050 1 375 . 1 1 33 33 VAL HG21 H 1 1.189 0.011 . 2 . . . A 108 VAL HG21 . 19050 1 376 . 1 1 33 33 VAL HG22 H 1 1.189 0.011 . 2 . . . A 108 VAL HG22 . 19050 1 377 . 1 1 33 33 VAL HG23 H 1 1.189 0.011 . 2 . . . A 108 VAL HG23 . 19050 1 378 . 1 1 33 33 VAL C C 13 178.357 0.005 . 1 . . . A 108 VAL C . 19050 1 379 . 1 1 33 33 VAL CA C 13 66.815 0.172 . 1 . . . A 108 VAL CA . 19050 1 380 . 1 1 33 33 VAL CB C 13 31.998 0.104 . 1 . . . A 108 VAL CB . 19050 1 381 . 1 1 33 33 VAL CG1 C 13 21.804 0.068 . 2 . . . A 108 VAL CG1 . 19050 1 382 . 1 1 33 33 VAL CG2 C 13 23.358 0.069 . 2 . . . A 108 VAL CG2 . 19050 1 383 . 1 1 33 33 VAL N N 15 119.415 0.041 . 1 . . . A 108 VAL N . 19050 1 384 . 1 1 34 34 MET H H 1 8.498 0.004 . 1 . . . A 109 MET H . 19050 1 385 . 1 1 34 34 MET HA H 1 4.244 0.026 . 1 . . . A 109 MET HA . 19050 1 386 . 1 1 34 34 MET HB2 H 1 2.390 0.019 . 2 . . . A 109 MET HB2 . 19050 1 387 . 1 1 34 34 MET HB3 H 1 2.079 0.024 . 2 . . . A 109 MET HB3 . 19050 1 388 . 1 1 34 34 MET HG2 H 1 2.462 0.030 . 2 . . . A 109 MET HG2 . 19050 1 389 . 1 1 34 34 MET HG3 H 1 2.938 0.020 . 2 . . . A 109 MET HG3 . 19050 1 390 . 1 1 34 34 MET HE1 H 1 1.925 0.013 . 1 . . . A 109 MET HE1 . 19050 1 391 . 1 1 34 34 MET HE2 H 1 1.925 0.013 . 1 . . . A 109 MET HE2 . 19050 1 392 . 1 1 34 34 MET HE3 H 1 1.925 0.013 . 1 . . . A 109 MET HE3 . 19050 1 393 . 1 1 34 34 MET C C 13 178.815 0.022 . 1 . . . A 109 MET C . 19050 1 394 . 1 1 34 34 MET CA C 13 58.435 0.098 . 1 . . . A 109 MET CA . 19050 1 395 . 1 1 34 34 MET CB C 13 30.722 0.121 . 1 . . . A 109 MET CB . 19050 1 396 . 1 1 34 34 MET CG C 13 34.205 0.086 . 1 . . . A 109 MET CG . 19050 1 397 . 1 1 34 34 MET CE C 13 18.440 0.045 . 1 . . . A 109 MET CE . 19050 1 398 . 1 1 34 34 MET N N 15 115.732 0.034 . 1 . . . A 109 MET N . 19050 1 399 . 1 1 35 35 THR H H 1 7.869 0.007 . 1 . . . A 110 THR H . 19050 1 400 . 1 1 35 35 THR HA H 1 3.995 0.010 . 1 . . . A 110 THR HA . 19050 1 401 . 1 1 35 35 THR HB H 1 4.285 0.010 . 1 . . . A 110 THR HB . 19050 1 402 . 1 1 35 35 THR HG21 H 1 1.218 0.012 . 1 . . . A 110 THR HG21 . 19050 1 403 . 1 1 35 35 THR HG22 H 1 1.218 0.012 . 1 . . . A 110 THR HG22 . 19050 1 404 . 1 1 35 35 THR HG23 H 1 1.218 0.012 . 1 . . . A 110 THR HG23 . 19050 1 405 . 1 1 35 35 THR C C 13 178.024 0.000 . 1 . . . A 110 THR C . 19050 1 406 . 1 1 35 35 THR CA C 13 66.750 0.109 . 1 . . . A 110 THR CA . 19050 1 407 . 1 1 35 35 THR CB C 13 68.435 0.156 . 1 . . . A 110 THR CB . 19050 1 408 . 1 1 35 35 THR CG2 C 13 21.300 0.078 . 1 . . . A 110 THR CG2 . 19050 1 409 . 1 1 35 35 THR N N 15 114.958 0.040 . 1 . . . A 110 THR N . 19050 1 410 . 1 1 36 36 ASN H H 1 7.798 0.005 . 1 . . . A 111 ASN H . 19050 1 411 . 1 1 36 36 ASN HA H 1 4.443 0.021 . 1 . . . A 111 ASN HA . 19050 1 412 . 1 1 36 36 ASN HB2 H 1 2.784 0.018 . 2 . . . A 111 ASN HB2 . 19050 1 413 . 1 1 36 36 ASN HB3 H 1 2.811 0.018 . 2 . . . A 111 ASN HB3 . 19050 1 414 . 1 1 36 36 ASN HD21 H 1 6.542 0.007 . 1 . . . A 111 ASN HD21 . 19050 1 415 . 1 1 36 36 ASN HD22 H 1 7.408 0.004 . 1 . . . A 111 ASN HD22 . 19050 1 416 . 1 1 36 36 ASN C C 13 176.395 0.009 . 1 . . . A 111 ASN C . 19050 1 417 . 1 1 36 36 ASN CA C 13 55.992 0.125 . 1 . . . A 111 ASN CA . 19050 1 418 . 1 1 36 36 ASN CB C 13 38.394 0.141 . 1 . . . A 111 ASN CB . 19050 1 419 . 1 1 36 36 ASN N N 15 122.242 0.017 . 1 . . . A 111 ASN N . 19050 1 420 . 1 1 36 36 ASN ND2 N 15 111.425 0.241 . 1 . . . A 111 ASN ND2 . 19050 1 421 . 1 1 37 37 LEU H H 1 7.906 0.006 . 1 . . . A 112 LEU H . 19050 1 422 . 1 1 37 37 LEU HA H 1 4.410 0.020 . 1 . . . A 112 LEU HA . 19050 1 423 . 1 1 37 37 LEU HB2 H 1 1.854 0.018 . 2 . . . A 112 LEU HB2 . 19050 1 424 . 1 1 37 37 LEU HB3 H 1 1.955 0.018 . 2 . . . A 112 LEU HB3 . 19050 1 425 . 1 1 37 37 LEU HG H 1 1.864 0.019 . 1 . . . A 112 LEU HG . 19050 1 426 . 1 1 37 37 LEU HD11 H 1 0.797 0.016 . 2 . . . A 112 LEU HD11 . 19050 1 427 . 1 1 37 37 LEU HD12 H 1 0.797 0.016 . 2 . . . A 112 LEU HD12 . 19050 1 428 . 1 1 37 37 LEU HD13 H 1 0.797 0.016 . 2 . . . A 112 LEU HD13 . 19050 1 429 . 1 1 37 37 LEU HD21 H 1 0.814 0.017 . 2 . . . A 112 LEU HD21 . 19050 1 430 . 1 1 37 37 LEU HD22 H 1 0.814 0.017 . 2 . . . A 112 LEU HD22 . 19050 1 431 . 1 1 37 37 LEU HD23 H 1 0.814 0.017 . 2 . . . A 112 LEU HD23 . 19050 1 432 . 1 1 37 37 LEU C C 13 176.732 0.015 . 1 . . . A 112 LEU C . 19050 1 433 . 1 1 37 37 LEU CA C 13 54.760 0.126 . 1 . . . A 112 LEU CA . 19050 1 434 . 1 1 37 37 LEU CB C 13 41.340 0.105 . 1 . . . A 112 LEU CB . 19050 1 435 . 1 1 37 37 LEU CG C 13 26.805 0.191 . 1 . . . A 112 LEU CG . 19050 1 436 . 1 1 37 37 LEU CD1 C 13 25.629 0.071 . 2 . . . A 112 LEU CD1 . 19050 1 437 . 1 1 37 37 LEU CD2 C 13 22.438 0.062 . 2 . . . A 112 LEU CD2 . 19050 1 438 . 1 1 37 37 LEU N N 15 118.707 0.035 . 1 . . . A 112 LEU N . 19050 1 439 . 1 1 38 38 GLY H H 1 7.646 0.008 . 1 . . . A 113 GLY H . 19050 1 440 . 1 1 38 38 GLY HA2 H 1 4.181 0.016 . 2 . . . A 113 GLY HA2 . 19050 1 441 . 1 1 38 38 GLY HA3 H 1 3.748 0.014 . 2 . . . A 113 GLY HA3 . 19050 1 442 . 1 1 38 38 GLY C C 13 174.243 0.018 . 1 . . . A 113 GLY C . 19050 1 443 . 1 1 38 38 GLY CA C 13 45.913 0.123 . 1 . . . A 113 GLY CA . 19050 1 444 . 1 1 38 38 GLY N N 15 105.912 0.040 . 1 . . . A 113 GLY N . 19050 1 445 . 1 1 39 39 GLU H H 1 8.092 0.008 . 1 . . . A 114 GLU H . 19050 1 446 . 1 1 39 39 GLU HA H 1 4.449 0.010 . 1 . . . A 114 GLU HA . 19050 1 447 . 1 1 39 39 GLU HB2 H 1 1.659 0.014 . 2 . . . A 114 GLU HB2 . 19050 1 448 . 1 1 39 39 GLU HB3 H 1 1.945 0.016 . 2 . . . A 114 GLU HB3 . 19050 1 449 . 1 1 39 39 GLU HG2 H 1 2.220 0.014 . 2 . . . A 114 GLU HG2 . 19050 1 450 . 1 1 39 39 GLU HG3 H 1 2.021 0.022 . 2 . . . A 114 GLU HG3 . 19050 1 451 . 1 1 39 39 GLU C C 13 174.862 0.008 . 1 . . . A 114 GLU C . 19050 1 452 . 1 1 39 39 GLU CA C 13 54.226 0.099 . 1 . . . A 114 GLU CA . 19050 1 453 . 1 1 39 39 GLU CB C 13 30.091 0.128 . 1 . . . A 114 GLU CB . 19050 1 454 . 1 1 39 39 GLU CG C 13 35.295 0.087 . 1 . . . A 114 GLU CG . 19050 1 455 . 1 1 39 39 GLU N N 15 120.382 0.040 . 1 . . . A 114 GLU N . 19050 1 456 . 1 1 40 40 LYS H H 1 8.540 0.004 . 1 . . . A 115 LYS H . 19050 1 457 . 1 1 40 40 LYS HA H 1 4.340 0.016 . 1 . . . A 115 LYS HA . 19050 1 458 . 1 1 40 40 LYS HB3 H 1 1.747 0.024 . 1 . . . A 115 LYS HB3 . 19050 1 459 . 1 1 40 40 LYS HG3 H 1 1.310 0.012 . 1 . . . A 115 LYS HG3 . 19050 1 460 . 1 1 40 40 LYS HD3 H 1 1.663 0.012 . 1 . . . A 115 LYS HD3 . 19050 1 461 . 1 1 40 40 LYS HE3 H 1 2.971 0.014 . 1 . . . A 115 LYS HE3 . 19050 1 462 . 1 1 40 40 LYS C C 13 175.509 0.008 . 1 . . . A 115 LYS C . 19050 1 463 . 1 1 40 40 LYS CA C 13 55.801 0.121 . 1 . . . A 115 LYS CA . 19050 1 464 . 1 1 40 40 LYS CB C 13 31.785 0.100 . 1 . . . A 115 LYS CB . 19050 1 465 . 1 1 40 40 LYS CG C 13 24.377 0.197 . 1 . . . A 115 LYS CG . 19050 1 466 . 1 1 40 40 LYS CD C 13 28.958 0.085 . 1 . . . A 115 LYS CD . 19050 1 467 . 1 1 40 40 LYS CE C 13 41.856 0.055 . 1 . . . A 115 LYS CE . 19050 1 468 . 1 1 40 40 LYS N N 15 124.202 0.032 . 1 . . . A 115 LYS N . 19050 1 469 . 1 1 41 41 LEU H H 1 8.127 0.005 . 1 . . . A 116 LEU H . 19050 1 470 . 1 1 41 41 LEU HA H 1 4.819 0.012 . 1 . . . A 116 LEU HA . 19050 1 471 . 1 1 41 41 LEU HB2 H 1 1.516 0.023 . 2 . . . A 116 LEU HB2 . 19050 1 472 . 1 1 41 41 LEU HB3 H 1 1.580 0.023 . 2 . . . A 116 LEU HB3 . 19050 1 473 . 1 1 41 41 LEU HG H 1 1.599 0.018 . 1 . . . A 116 LEU HG . 19050 1 474 . 1 1 41 41 LEU HD11 H 1 0.800 0.014 . 2 . . . A 116 LEU HD11 . 19050 1 475 . 1 1 41 41 LEU HD12 H 1 0.800 0.014 . 2 . . . A 116 LEU HD12 . 19050 1 476 . 1 1 41 41 LEU HD13 H 1 0.800 0.014 . 2 . . . A 116 LEU HD13 . 19050 1 477 . 1 1 41 41 LEU HD21 H 1 0.813 0.016 . 2 . . . A 116 LEU HD21 . 19050 1 478 . 1 1 41 41 LEU HD22 H 1 0.813 0.016 . 2 . . . A 116 LEU HD22 . 19050 1 479 . 1 1 41 41 LEU HD23 H 1 0.813 0.016 . 2 . . . A 116 LEU HD23 . 19050 1 480 . 1 1 41 41 LEU C C 13 177.972 0.009 . 1 . . . A 116 LEU C . 19050 1 481 . 1 1 41 41 LEU CA C 13 53.787 0.097 . 1 . . . A 116 LEU CA . 19050 1 482 . 1 1 41 41 LEU CB C 13 44.938 0.118 . 1 . . . A 116 LEU CB . 19050 1 483 . 1 1 41 41 LEU CG C 13 27.385 0.181 . 1 . . . A 116 LEU CG . 19050 1 484 . 1 1 41 41 LEU CD1 C 13 26.855 0.075 . 2 . . . A 116 LEU CD1 . 19050 1 485 . 1 1 41 41 LEU CD2 C 13 23.925 0.077 . 2 . . . A 116 LEU CD2 . 19050 1 486 . 1 1 41 41 LEU N N 15 125.733 0.034 . 1 . . . A 116 LEU N . 19050 1 487 . 1 1 42 42 THR H H 1 9.298 0.006 . 1 . . . A 117 THR H . 19050 1 488 . 1 1 42 42 THR HA H 1 4.460 0.011 . 1 . . . A 117 THR HA . 19050 1 489 . 1 1 42 42 THR HB H 1 4.714 0.012 . 1 . . . A 117 THR HB . 19050 1 490 . 1 1 42 42 THR HG21 H 1 1.318 0.012 . 1 . . . A 117 THR HG21 . 19050 1 491 . 1 1 42 42 THR HG22 H 1 1.318 0.012 . 1 . . . A 117 THR HG22 . 19050 1 492 . 1 1 42 42 THR HG23 H 1 1.318 0.012 . 1 . . . A 117 THR HG23 . 19050 1 493 . 1 1 42 42 THR C C 13 175.475 0.013 . 1 . . . A 117 THR C . 19050 1 494 . 1 1 42 42 THR CA C 13 60.638 0.128 . 1 . . . A 117 THR CA . 19050 1 495 . 1 1 42 42 THR CB C 13 70.812 0.045 . 1 . . . A 117 THR CB . 19050 1 496 . 1 1 42 42 THR CG2 C 13 21.747 0.171 . 1 . . . A 117 THR CG2 . 19050 1 497 . 1 1 42 42 THR N N 15 114.717 0.033 . 1 . . . A 117 THR N . 19050 1 498 . 1 1 43 43 ASP H H 1 8.872 0.004 . 1 . . . A 118 ASP H . 19050 1 499 . 1 1 43 43 ASP HA H 1 4.238 0.012 . 1 . . . A 118 ASP HA . 19050 1 500 . 1 1 43 43 ASP HB2 H 1 2.779 0.020 . 2 . . . A 118 ASP HB2 . 19050 1 501 . 1 1 43 43 ASP HB3 H 1 2.620 0.011 . 2 . . . A 118 ASP HB3 . 19050 1 502 . 1 1 43 43 ASP C C 13 178.667 0.008 . 1 . . . A 118 ASP C . 19050 1 503 . 1 1 43 43 ASP CA C 13 58.058 0.080 . 1 . . . A 118 ASP CA . 19050 1 504 . 1 1 43 43 ASP CB C 13 39.564 0.119 . 1 . . . A 118 ASP CB . 19050 1 505 . 1 1 43 43 ASP N N 15 120.800 0.026 . 1 . . . A 118 ASP N . 19050 1 506 . 1 1 44 44 ASP H H 1 8.311 0.005 . 1 . . . A 119 ASP H . 19050 1 507 . 1 1 44 44 ASP HA H 1 4.418 0.008 . 1 . . . A 119 ASP HA . 19050 1 508 . 1 1 44 44 ASP HB2 H 1 2.546 0.008 . 2 . . . A 119 ASP HB2 . 19050 1 509 . 1 1 44 44 ASP HB3 H 1 2.660 0.010 . 2 . . . A 119 ASP HB3 . 19050 1 510 . 1 1 44 44 ASP C C 13 178.662 0.025 . 1 . . . A 119 ASP C . 19050 1 511 . 1 1 44 44 ASP CA C 13 57.108 0.089 . 1 . . . A 119 ASP CA . 19050 1 512 . 1 1 44 44 ASP CB C 13 40.316 0.057 . 1 . . . A 119 ASP CB . 19050 1 513 . 1 1 44 44 ASP N N 15 118.011 0.022 . 1 . . . A 119 ASP N . 19050 1 514 . 1 1 45 45 GLU H H 1 7.711 0.004 . 1 . . . A 120 GLU H . 19050 1 515 . 1 1 45 45 GLU HA H 1 3.996 0.011 . 1 . . . A 120 GLU HA . 19050 1 516 . 1 1 45 45 GLU HB2 H 1 1.909 0.016 . 2 . . . A 120 GLU HB2 . 19050 1 517 . 1 1 45 45 GLU HB3 H 1 2.423 0.021 . 2 . . . A 120 GLU HB3 . 19050 1 518 . 1 1 45 45 GLU HG2 H 1 2.248 0.017 . 2 . . . A 120 GLU HG2 . 19050 1 519 . 1 1 45 45 GLU HG3 H 1 2.391 0.013 . 2 . . . A 120 GLU HG3 . 19050 1 520 . 1 1 45 45 GLU C C 13 179.894 0.016 . 1 . . . A 120 GLU C . 19050 1 521 . 1 1 45 45 GLU CA C 13 59.272 0.104 . 1 . . . A 120 GLU CA . 19050 1 522 . 1 1 45 45 GLU CB C 13 30.355 0.069 . 1 . . . A 120 GLU CB . 19050 1 523 . 1 1 45 45 GLU CG C 13 37.867 0.039 . 1 . . . A 120 GLU CG . 19050 1 524 . 1 1 45 45 GLU N N 15 120.926 0.033 . 1 . . . A 120 GLU N . 19050 1 525 . 1 1 46 46 VAL H H 1 8.093 0.005 . 1 . . . A 121 VAL H . 19050 1 526 . 1 1 46 46 VAL HA H 1 3.597 0.009 . 1 . . . A 121 VAL HA . 19050 1 527 . 1 1 46 46 VAL HB H 1 2.240 0.013 . 1 . . . A 121 VAL HB . 19050 1 528 . 1 1 46 46 VAL HG11 H 1 1.042 0.010 . 2 . . . A 121 VAL HG11 . 19050 1 529 . 1 1 46 46 VAL HG12 H 1 1.042 0.010 . 2 . . . A 121 VAL HG12 . 19050 1 530 . 1 1 46 46 VAL HG13 H 1 1.042 0.010 . 2 . . . A 121 VAL HG13 . 19050 1 531 . 1 1 46 46 VAL HG21 H 1 0.972 0.011 . 2 . . . A 121 VAL HG21 . 19050 1 532 . 1 1 46 46 VAL HG22 H 1 0.972 0.011 . 2 . . . A 121 VAL HG22 . 19050 1 533 . 1 1 46 46 VAL HG23 H 1 0.972 0.011 . 2 . . . A 121 VAL HG23 . 19050 1 534 . 1 1 46 46 VAL C C 13 177.225 0.012 . 1 . . . A 121 VAL C . 19050 1 535 . 1 1 46 46 VAL CA C 13 66.936 0.090 . 1 . . . A 121 VAL CA . 19050 1 536 . 1 1 46 46 VAL CB C 13 31.327 0.110 . 1 . . . A 121 VAL CB . 19050 1 537 . 1 1 46 46 VAL CG1 C 13 22.242 0.069 . 2 . . . A 121 VAL CG1 . 19050 1 538 . 1 1 46 46 VAL CG2 C 13 23.901 0.045 . 2 . . . A 121 VAL CG2 . 19050 1 539 . 1 1 46 46 VAL N N 15 120.807 0.042 . 1 . . . A 121 VAL N . 19050 1 540 . 1 1 47 47 ASP H H 1 7.992 0.005 . 1 . . . A 122 ASP H . 19050 1 541 . 1 1 47 47 ASP HA H 1 4.326 0.010 . 1 . . . A 122 ASP HA . 19050 1 542 . 1 1 47 47 ASP HB2 H 1 2.640 0.018 . 2 . . . A 122 ASP HB2 . 19050 1 543 . 1 1 47 47 ASP HB3 H 1 2.811 0.024 . 2 . . . A 122 ASP HB3 . 19050 1 544 . 1 1 47 47 ASP C C 13 179.112 0.001 . 1 . . . A 122 ASP C . 19050 1 545 . 1 1 47 47 ASP CA C 13 57.613 0.122 . 1 . . . A 122 ASP CA . 19050 1 546 . 1 1 47 47 ASP CB C 13 40.525 0.082 . 1 . . . A 122 ASP CB . 19050 1 547 . 1 1 47 47 ASP N N 15 119.435 0.052 . 1 . . . A 122 ASP N . 19050 1 548 . 1 1 48 48 GLU H H 1 7.959 0.006 . 1 . . . A 123 GLU H . 19050 1 549 . 1 1 48 48 GLU HA H 1 4.000 0.011 . 1 . . . A 123 GLU HA . 19050 1 550 . 1 1 48 48 GLU HB2 H 1 1.995 0.027 . 1 . . . A 123 GLU HB2 . 19050 1 551 . 1 1 48 48 GLU HG3 H 1 2.296 0.011 . 1 . . . A 123 GLU HG3 . 19050 1 552 . 1 1 48 48 GLU C C 13 177.979 0.010 . 1 . . . A 123 GLU C . 19050 1 553 . 1 1 48 48 GLU CA C 13 59.242 0.118 . 1 . . . A 123 GLU CA . 19050 1 554 . 1 1 48 48 GLU CB C 13 29.471 0.023 . 1 . . . A 123 GLU CB . 19050 1 555 . 1 1 48 48 GLU CG C 13 36.019 0.131 . 1 . . . A 123 GLU CG . 19050 1 556 . 1 1 48 48 GLU N N 15 119.496 0.056 . 1 . . . A 123 GLU N . 19050 1 557 . 1 1 49 49 MET H H 1 7.801 0.005 . 1 . . . A 124 MET H . 19050 1 558 . 1 1 49 49 MET HA H 1 4.012 0.016 . 1 . . . A 124 MET HA . 19050 1 559 . 1 1 49 49 MET HB2 H 1 1.970 0.017 . 2 . . . A 124 MET HB2 . 19050 1 560 . 1 1 49 49 MET HB3 H 1 2.287 0.013 . 2 . . . A 124 MET HB3 . 19050 1 561 . 1 1 49 49 MET HG2 H 1 2.365 0.016 . 2 . . . A 124 MET HG2 . 19050 1 562 . 1 1 49 49 MET HG3 H 1 2.747 0.017 . 2 . . . A 124 MET HG3 . 19050 1 563 . 1 1 49 49 MET HE1 H 1 1.979 0.010 . 1 . . . A 124 MET HE1 . 19050 1 564 . 1 1 49 49 MET HE2 H 1 1.979 0.010 . 1 . . . A 124 MET HE2 . 19050 1 565 . 1 1 49 49 MET HE3 H 1 1.979 0.010 . 1 . . . A 124 MET HE3 . 19050 1 566 . 1 1 49 49 MET C C 13 178.784 0.004 . 1 . . . A 124 MET C . 19050 1 567 . 1 1 49 49 MET CA C 13 59.374 0.156 . 1 . . . A 124 MET CA . 19050 1 568 . 1 1 49 49 MET CB C 13 33.196 0.089 . 1 . . . A 124 MET CB . 19050 1 569 . 1 1 49 49 MET CG C 13 32.194 0.077 . 1 . . . A 124 MET CG . 19050 1 570 . 1 1 49 49 MET CE C 13 17.070 0.052 . 1 . . . A 124 MET CE . 19050 1 571 . 1 1 49 49 MET N N 15 119.608 0.023 . 1 . . . A 124 MET N . 19050 1 572 . 1 1 50 50 ILE H H 1 7.928 0.004 . 1 . . . A 125 ILE H . 19050 1 573 . 1 1 50 50 ILE HA H 1 3.492 0.014 . 1 . . . A 125 ILE HA . 19050 1 574 . 1 1 50 50 ILE HB H 1 2.059 0.012 . 1 . . . A 125 ILE HB . 19050 1 575 . 1 1 50 50 ILE HG12 H 1 1.137 0.010 . 2 . . . A 125 ILE HG12 . 19050 1 576 . 1 1 50 50 ILE HG13 H 1 1.587 0.010 . 2 . . . A 125 ILE HG13 . 19050 1 577 . 1 1 50 50 ILE HG21 H 1 0.661 0.012 . 1 . . . A 125 ILE HG21 . 19050 1 578 . 1 1 50 50 ILE HG22 H 1 0.661 0.012 . 1 . . . A 125 ILE HG22 . 19050 1 579 . 1 1 50 50 ILE HG23 H 1 0.661 0.012 . 1 . . . A 125 ILE HG23 . 19050 1 580 . 1 1 50 50 ILE HD11 H 1 0.686 0.019 . 1 . . . A 125 ILE HD11 . 19050 1 581 . 1 1 50 50 ILE HD12 H 1 0.686 0.019 . 1 . . . A 125 ILE HD12 . 19050 1 582 . 1 1 50 50 ILE HD13 H 1 0.686 0.019 . 1 . . . A 125 ILE HD13 . 19050 1 583 . 1 1 50 50 ILE C C 13 177.146 0.002 . 1 . . . A 125 ILE C . 19050 1 584 . 1 1 50 50 ILE CA C 13 64.399 0.099 . 1 . . . A 125 ILE CA . 19050 1 585 . 1 1 50 50 ILE CB C 13 36.555 0.092 . 1 . . . A 125 ILE CB . 19050 1 586 . 1 1 50 50 ILE CG1 C 13 28.410 0.087 . 1 . . . A 125 ILE CG1 . 19050 1 587 . 1 1 50 50 ILE CG2 C 13 16.225 0.076 . 1 . . . A 125 ILE CG2 . 19050 1 588 . 1 1 50 50 ILE CD1 C 13 11.084 0.128 . 1 . . . A 125 ILE CD1 . 19050 1 589 . 1 1 50 50 ILE N N 15 117.471 0.037 . 1 . . . A 125 ILE N . 19050 1 590 . 1 1 51 51 ARG H H 1 8.244 0.005 . 1 . . . A 126 ARG H . 19050 1 591 . 1 1 51 51 ARG HA H 1 3.998 0.010 . 1 . . . A 126 ARG HA . 19050 1 592 . 1 1 51 51 ARG HB2 H 1 1.909 0.017 . 1 . . . A 126 ARG HB2 . 19050 1 593 . 1 1 51 51 ARG HG2 H 1 1.648 0.026 . 2 . . . A 126 ARG HG2 . 19050 1 594 . 1 1 51 51 ARG HG3 H 1 1.772 0.020 . 2 . . . A 126 ARG HG3 . 19050 1 595 . 1 1 51 51 ARG HD3 H 1 3.213 0.011 . 1 . . . A 126 ARG HD3 . 19050 1 596 . 1 1 51 51 ARG HE H 1 7.517 0.001 . 1 . . . A 126 ARG HE . 19050 1 597 . 1 1 51 51 ARG C C 13 179.310 0.022 . 1 . . . A 126 ARG C . 19050 1 598 . 1 1 51 51 ARG CA C 13 59.669 0.160 . 1 . . . A 126 ARG CA . 19050 1 599 . 1 1 51 51 ARG CB C 13 30.240 0.106 . 1 . . . A 126 ARG CB . 19050 1 600 . 1 1 51 51 ARG CG C 13 27.851 0.168 . 1 . . . A 126 ARG CG . 19050 1 601 . 1 1 51 51 ARG CD C 13 43.253 0.115 . 1 . . . A 126 ARG CD . 19050 1 602 . 1 1 51 51 ARG N N 15 118.017 0.068 . 1 . . . A 126 ARG N . 19050 1 603 . 1 1 51 51 ARG NE N 15 84.360 0.013 . 1 . . . A 126 ARG NE . 19050 1 604 . 1 1 52 52 GLU H H 1 7.891 0.006 . 1 . . . A 127 GLU H . 19050 1 605 . 1 1 52 52 GLU HA H 1 3.995 0.011 . 1 . . . A 127 GLU HA . 19050 1 606 . 1 1 52 52 GLU HB2 H 1 2.063 0.017 . 1 . . . A 127 GLU HB2 . 19050 1 607 . 1 1 52 52 GLU HG2 H 1 2.438 0.011 . 2 . . . A 127 GLU HG2 . 19050 1 608 . 1 1 52 52 GLU HG3 H 1 2.272 0.024 . 2 . . . A 127 GLU HG3 . 19050 1 609 . 1 1 52 52 GLU C C 13 177.219 0.001 . 1 . . . A 127 GLU C . 19050 1 610 . 1 1 52 52 GLU CA C 13 58.582 0.177 . 1 . . . A 127 GLU CA . 19050 1 611 . 1 1 52 52 GLU CB C 13 29.841 0.104 . 1 . . . A 127 GLU CB . 19050 1 612 . 1 1 52 52 GLU CG C 13 36.562 0.107 . 1 . . . A 127 GLU CG . 19050 1 613 . 1 1 52 52 GLU N N 15 115.902 0.041 . 1 . . . A 127 GLU N . 19050 1 614 . 1 1 53 53 ALA H H 1 7.298 0.006 . 1 . . . A 128 ALA H . 19050 1 615 . 1 1 53 53 ALA HA H 1 4.450 0.006 . 1 . . . A 128 ALA HA . 19050 1 616 . 1 1 53 53 ALA HB1 H 1 1.423 0.015 . 1 . . . A 128 ALA HB1 . 19050 1 617 . 1 1 53 53 ALA HB2 H 1 1.423 0.015 . 1 . . . A 128 ALA HB2 . 19050 1 618 . 1 1 53 53 ALA HB3 H 1 1.423 0.015 . 1 . . . A 128 ALA HB3 . 19050 1 619 . 1 1 53 53 ALA C C 13 177.888 0.014 . 1 . . . A 128 ALA C . 19050 1 620 . 1 1 53 53 ALA CA C 13 51.921 0.102 . 1 . . . A 128 ALA CA . 19050 1 621 . 1 1 53 53 ALA CB C 13 21.491 0.080 . 1 . . . A 128 ALA CB . 19050 1 622 . 1 1 53 53 ALA N N 15 118.763 0.050 . 1 . . . A 128 ALA N . 19050 1 623 . 1 1 54 54 ASP H H 1 7.997 0.005 . 1 . . . A 129 ASP H . 19050 1 624 . 1 1 54 54 ASP HA H 1 4.455 0.012 . 1 . . . A 129 ASP HA . 19050 1 625 . 1 1 54 54 ASP HB2 H 1 2.539 0.017 . 2 . . . A 129 ASP HB2 . 19050 1 626 . 1 1 54 54 ASP HB3 H 1 2.830 0.019 . 2 . . . A 129 ASP HB3 . 19050 1 627 . 1 1 54 54 ASP C C 13 175.969 0.017 . 1 . . . A 129 ASP C . 19050 1 628 . 1 1 54 54 ASP CA C 13 54.259 0.142 . 1 . . . A 129 ASP CA . 19050 1 629 . 1 1 54 54 ASP CB C 13 40.432 0.081 . 1 . . . A 129 ASP CB . 19050 1 630 . 1 1 54 54 ASP N N 15 117.823 0.015 . 1 . . . A 129 ASP N . 19050 1 631 . 1 1 55 55 ILE H H 1 8.408 0.007 . 1 . . . A 130 ILE H . 19050 1 632 . 1 1 55 55 ILE HA H 1 3.976 0.010 . 1 . . . A 130 ILE HA . 19050 1 633 . 1 1 55 55 ILE HB H 1 2.034 0.012 . 1 . . . A 130 ILE HB . 19050 1 634 . 1 1 55 55 ILE HG12 H 1 1.382 0.016 . 2 . . . A 130 ILE HG12 . 19050 1 635 . 1 1 55 55 ILE HG13 H 1 1.628 0.013 . 2 . . . A 130 ILE HG13 . 19050 1 636 . 1 1 55 55 ILE HG21 H 1 0.918 0.012 . 1 . . . A 130 ILE HG21 . 19050 1 637 . 1 1 55 55 ILE HG22 H 1 0.918 0.012 . 1 . . . A 130 ILE HG22 . 19050 1 638 . 1 1 55 55 ILE HG23 H 1 0.918 0.012 . 1 . . . A 130 ILE HG23 . 19050 1 639 . 1 1 55 55 ILE HD11 H 1 0.854 0.014 . 1 . . . A 130 ILE HD11 . 19050 1 640 . 1 1 55 55 ILE HD12 H 1 0.854 0.014 . 1 . . . A 130 ILE HD12 . 19050 1 641 . 1 1 55 55 ILE HD13 H 1 0.854 0.014 . 1 . . . A 130 ILE HD13 . 19050 1 642 . 1 1 55 55 ILE C C 13 177.720 0.008 . 1 . . . A 130 ILE C . 19050 1 643 . 1 1 55 55 ILE CA C 13 62.755 0.087 . 1 . . . A 130 ILE CA . 19050 1 644 . 1 1 55 55 ILE CB C 13 38.248 0.116 . 1 . . . A 130 ILE CB . 19050 1 645 . 1 1 55 55 ILE CG1 C 13 27.627 0.130 . 1 . . . A 130 ILE CG1 . 19050 1 646 . 1 1 55 55 ILE CG2 C 13 17.164 0.058 . 1 . . . A 130 ILE CG2 . 19050 1 647 . 1 1 55 55 ILE CD1 C 13 11.666 0.085 . 1 . . . A 130 ILE CD1 . 19050 1 648 . 1 1 55 55 ILE N N 15 127.724 0.029 . 1 . . . A 130 ILE N . 19050 1 649 . 1 1 56 56 ASP H H 1 8.224 0.005 . 1 . . . A 131 ASP H . 19050 1 650 . 1 1 56 56 ASP HA H 1 4.542 0.007 . 1 . . . A 131 ASP HA . 19050 1 651 . 1 1 56 56 ASP HB2 H 1 2.619 0.014 . 2 . . . A 131 ASP HB2 . 19050 1 652 . 1 1 56 56 ASP HB3 H 1 3.061 0.013 . 2 . . . A 131 ASP HB3 . 19050 1 653 . 1 1 56 56 ASP C C 13 178.247 0.006 . 1 . . . A 131 ASP C . 19050 1 654 . 1 1 56 56 ASP CA C 13 53.739 0.114 . 1 . . . A 131 ASP CA . 19050 1 655 . 1 1 56 56 ASP CB C 13 39.838 0.108 . 1 . . . A 131 ASP CB . 19050 1 656 . 1 1 56 56 ASP N N 15 116.998 0.045 . 1 . . . A 131 ASP N . 19050 1 657 . 1 1 57 57 GLY H H 1 7.585 0.005 . 1 . . . A 132 GLY H . 19050 1 658 . 1 1 57 57 GLY HA2 H 1 3.996 0.017 . 2 . . . A 132 GLY HA2 . 19050 1 659 . 1 1 57 57 GLY HA3 H 1 3.834 0.015 . 2 . . . A 132 GLY HA3 . 19050 1 660 . 1 1 57 57 GLY C C 13 175.298 0.019 . 1 . . . A 132 GLY C . 19050 1 661 . 1 1 57 57 GLY CA C 13 47.360 0.122 . 1 . . . A 132 GLY CA . 19050 1 662 . 1 1 57 57 GLY N N 15 108.645 0.029 . 1 . . . A 132 GLY N . 19050 1 663 . 1 1 58 58 ASP H H 1 8.371 0.009 . 1 . . . A 133 ASP H . 19050 1 664 . 1 1 58 58 ASP HA H 1 4.613 0.012 . 1 . . . A 133 ASP HA . 19050 1 665 . 1 1 58 58 ASP HB2 H 1 2.522 0.013 . 2 . . . A 133 ASP HB2 . 19050 1 666 . 1 1 58 58 ASP HB3 H 1 3.114 0.011 . 2 . . . A 133 ASP HB3 . 19050 1 667 . 1 1 58 58 ASP C C 13 179.110 0.010 . 1 . . . A 133 ASP C . 19050 1 668 . 1 1 58 58 ASP CA C 13 53.569 0.111 . 1 . . . A 133 ASP CA . 19050 1 669 . 1 1 58 58 ASP CB C 13 40.360 0.173 . 1 . . . A 133 ASP CB . 19050 1 670 . 1 1 58 58 ASP N N 15 120.990 0.035 . 1 . . . A 133 ASP N . 19050 1 671 . 1 1 59 59 GLY H H 1 10.474 0.007 . 1 . . . A 134 GLY H . 19050 1 672 . 1 1 59 59 GLY HA2 H 1 3.995 0.009 . 2 . . . A 134 GLY HA2 . 19050 1 673 . 1 1 59 59 GLY HA3 H 1 3.404 0.009 . 2 . . . A 134 GLY HA3 . 19050 1 674 . 1 1 59 59 GLY C C 13 172.177 0.016 . 1 . . . A 134 GLY C . 19050 1 675 . 1 1 59 59 GLY CA C 13 46.050 0.116 . 1 . . . A 134 GLY CA . 19050 1 676 . 1 1 59 59 GLY N N 15 115.313 0.022 . 1 . . . A 134 GLY N . 19050 1 677 . 1 1 60 60 HIS H H 1 8.299 0.007 . 1 . . . A 135 HIS H . 19050 1 678 . 1 1 60 60 HIS HA H 1 5.049 0.007 . 1 . . . A 135 HIS HA . 19050 1 679 . 1 1 60 60 HIS HB2 H 1 2.689 0.018 . 2 . . . A 135 HIS HB2 . 19050 1 680 . 1 1 60 60 HIS HB3 H 1 2.873 0.019 . 2 . . . A 135 HIS HB3 . 19050 1 681 . 1 1 60 60 HIS HD2 H 1 6.331 0.013 . 1 . . . A 135 HIS HD2 . 19050 1 682 . 1 1 60 60 HIS C C 13 174.742 0.023 . 1 . . . A 135 HIS C . 19050 1 683 . 1 1 60 60 HIS CA C 13 54.109 0.093 . 1 . . . A 135 HIS CA . 19050 1 684 . 1 1 60 60 HIS CB C 13 34.766 0.077 . 1 . . . A 135 HIS CB . 19050 1 685 . 1 1 60 60 HIS N N 15 116.095 0.028 . 1 . . . A 135 HIS N . 19050 1 686 . 1 1 61 61 ILE H H 1 9.286 0.009 . 1 . . . A 136 ILE H . 19050 1 687 . 1 1 61 61 ILE HA H 1 5.168 0.008 . 1 . . . A 136 ILE HA . 19050 1 688 . 1 1 61 61 ILE HB H 1 2.078 0.012 . 1 . . . A 136 ILE HB . 19050 1 689 . 1 1 61 61 ILE HG12 H 1 0.938 0.017 . 2 . . . A 136 ILE HG12 . 19050 1 690 . 1 1 61 61 ILE HG13 H 1 1.546 0.016 . 2 . . . A 136 ILE HG13 . 19050 1 691 . 1 1 61 61 ILE HG21 H 1 1.258 0.012 . 1 . . . A 136 ILE HG21 . 19050 1 692 . 1 1 61 61 ILE HG22 H 1 1.258 0.012 . 1 . . . A 136 ILE HG22 . 19050 1 693 . 1 1 61 61 ILE HG23 H 1 1.258 0.012 . 1 . . . A 136 ILE HG23 . 19050 1 694 . 1 1 61 61 ILE HD11 H 1 0.749 0.013 . 1 . . . A 136 ILE HD11 . 19050 1 695 . 1 1 61 61 ILE HD12 H 1 0.749 0.013 . 1 . . . A 136 ILE HD12 . 19050 1 696 . 1 1 61 61 ILE HD13 H 1 0.749 0.013 . 1 . . . A 136 ILE HD13 . 19050 1 697 . 1 1 61 61 ILE C C 13 175.993 0.024 . 1 . . . A 136 ILE C . 19050 1 698 . 1 1 61 61 ILE CA C 13 59.892 0.128 . 1 . . . A 136 ILE CA . 19050 1 699 . 1 1 61 61 ILE CB C 13 39.390 0.096 . 1 . . . A 136 ILE CB . 19050 1 700 . 1 1 61 61 ILE CG1 C 13 26.935 0.069 . 1 . . . A 136 ILE CG1 . 19050 1 701 . 1 1 61 61 ILE CG2 C 13 18.145 0.064 . 1 . . . A 136 ILE CG2 . 19050 1 702 . 1 1 61 61 ILE CD1 C 13 12.863 0.065 . 1 . . . A 136 ILE CD1 . 19050 1 703 . 1 1 61 61 ILE N N 15 124.511 0.044 . 1 . . . A 136 ILE N . 19050 1 704 . 1 1 62 62 ASN H H 1 9.478 0.006 . 1 . . . A 137 ASN H . 19050 1 705 . 1 1 62 62 ASN HA H 1 5.436 0.012 . 1 . . . A 137 ASN HA . 19050 1 706 . 1 1 62 62 ASN HB2 H 1 3.212 0.014 . 2 . . . A 137 ASN HB2 . 19050 1 707 . 1 1 62 62 ASN HB3 H 1 3.404 0.010 . 2 . . . A 137 ASN HB3 . 19050 1 708 . 1 1 62 62 ASN HD21 H 1 6.693 0.003 . 1 . . . A 137 ASN HD21 . 19050 1 709 . 1 1 62 62 ASN HD22 H 1 7.241 0.020 . 1 . . . A 137 ASN HD22 . 19050 1 710 . 1 1 62 62 ASN C C 13 175.376 0.004 . 1 . . . A 137 ASN C . 19050 1 711 . 1 1 62 62 ASN CA C 13 51.057 0.151 . 1 . . . A 137 ASN CA . 19050 1 712 . 1 1 62 62 ASN CB C 13 37.942 0.083 . 1 . . . A 137 ASN CB . 19050 1 713 . 1 1 62 62 ASN N N 15 129.252 0.029 . 1 . . . A 137 ASN N . 19050 1 714 . 1 1 62 62 ASN ND2 N 15 107.618 0.207 . 1 . . . A 137 ASN ND2 . 19050 1 715 . 1 1 63 63 TYR H H 1 8.673 0.004 . 1 . . . A 138 TYR H . 19050 1 716 . 1 1 63 63 TYR HA H 1 3.507 0.008 . 1 . . . A 138 TYR HA . 19050 1 717 . 1 1 63 63 TYR HB2 H 1 2.006 0.015 . 2 . . . A 138 TYR HB2 . 19050 1 718 . 1 1 63 63 TYR HB3 H 1 2.402 0.017 . 2 . . . A 138 TYR HB3 . 19050 1 719 . 1 1 63 63 TYR HD1 H 1 6.448 0.006 . 3 . . . A 138 TYR HD1 . 19050 1 720 . 1 1 63 63 TYR HD2 H 1 6.448 0.006 . 3 . . . A 138 TYR HD2 . 19050 1 721 . 1 1 63 63 TYR HE1 H 1 6.527 0.005 . 3 . . . A 138 TYR HE1 . 19050 1 722 . 1 1 63 63 TYR HE2 H 1 6.527 0.005 . 3 . . . A 138 TYR HE2 . 19050 1 723 . 1 1 63 63 TYR C C 13 176.123 0.011 . 1 . . . A 138 TYR C . 19050 1 724 . 1 1 63 63 TYR CA C 13 62.760 0.090 . 1 . . . A 138 TYR CA . 19050 1 725 . 1 1 63 63 TYR CB C 13 37.477 0.090 . 1 . . . A 138 TYR CB . 19050 1 726 . 1 1 63 63 TYR CD1 C 13 132.261 0.015 . 3 . . . A 138 TYR CD1 . 19050 1 727 . 1 1 63 63 TYR CD2 C 13 132.261 0.015 . 3 . . . A 138 TYR CD2 . 19050 1 728 . 1 1 63 63 TYR CE1 C 13 118.095 0.018 . 3 . . . A 138 TYR CE1 . 19050 1 729 . 1 1 63 63 TYR CE2 C 13 118.095 0.018 . 3 . . . A 138 TYR CE2 . 19050 1 730 . 1 1 63 63 TYR N N 15 119.148 0.030 . 1 . . . A 138 TYR N . 19050 1 731 . 1 1 64 64 GLU H H 1 8.079 0.005 . 1 . . . A 139 GLU H . 19050 1 732 . 1 1 64 64 GLU HA H 1 3.662 0.011 . 1 . . . A 139 GLU HA . 19050 1 733 . 1 1 64 64 GLU HB2 H 1 1.990 0.017 . 2 . . . A 139 GLU HB2 . 19050 1 734 . 1 1 64 64 GLU HB3 H 1 2.085 0.019 . 2 . . . A 139 GLU HB3 . 19050 1 735 . 1 1 64 64 GLU HG2 H 1 2.312 0.010 . 2 . . . A 139 GLU HG2 . 19050 1 736 . 1 1 64 64 GLU HG3 H 1 2.302 0.012 . 2 . . . A 139 GLU HG3 . 19050 1 737 . 1 1 64 64 GLU C C 13 180.434 0.012 . 1 . . . A 139 GLU C . 19050 1 738 . 1 1 64 64 GLU CA C 13 60.112 0.129 . 1 . . . A 139 GLU CA . 19050 1 739 . 1 1 64 64 GLU CB C 13 29.048 0.085 . 1 . . . A 139 GLU CB . 19050 1 740 . 1 1 64 64 GLU CG C 13 36.730 0.125 . 1 . . . A 139 GLU CG . 19050 1 741 . 1 1 64 64 GLU N N 15 118.718 0.024 . 1 . . . A 139 GLU N . 19050 1 742 . 1 1 65 65 GLU H H 1 8.814 0.005 . 1 . . . A 140 GLU H . 19050 1 743 . 1 1 65 65 GLU HA H 1 3.994 0.014 . 1 . . . A 140 GLU HA . 19050 1 744 . 1 1 65 65 GLU HB2 H 1 2.107 0.029 . 2 . . . A 140 GLU HB2 . 19050 1 745 . 1 1 65 65 GLU HB3 H 1 2.590 0.019 . 2 . . . A 140 GLU HB3 . 19050 1 746 . 1 1 65 65 GLU HG2 H 1 2.448 0.013 . 2 . . . A 140 GLU HG2 . 19050 1 747 . 1 1 65 65 GLU HG3 H 1 2.839 0.014 . 2 . . . A 140 GLU HG3 . 19050 1 748 . 1 1 65 65 GLU C C 13 179.295 0.010 . 1 . . . A 140 GLU C . 19050 1 749 . 1 1 65 65 GLU CA C 13 58.304 0.108 . 1 . . . A 140 GLU CA . 19050 1 750 . 1 1 65 65 GLU CB C 13 29.903 0.173 . 1 . . . A 140 GLU CB . 19050 1 751 . 1 1 65 65 GLU CG C 13 36.861 0.073 . 1 . . . A 140 GLU CG . 19050 1 752 . 1 1 65 65 GLU N N 15 119.561 0.054 . 1 . . . A 140 GLU N . 19050 1 753 . 1 1 66 66 PHE H H 1 8.944 0.011 . 1 . . . A 141 PHE H . 19050 1 754 . 1 1 66 66 PHE HA H 1 3.968 0.015 . 1 . . . A 141 PHE HA . 19050 1 755 . 1 1 66 66 PHE HB2 H 1 3.233 0.015 . 2 . . . A 141 PHE HB2 . 19050 1 756 . 1 1 66 66 PHE HB3 H 1 3.499 0.011 . 2 . . . A 141 PHE HB3 . 19050 1 757 . 1 1 66 66 PHE HD1 H 1 6.914 0.016 . 3 . . . A 141 PHE HD1 . 19050 1 758 . 1 1 66 66 PHE HD2 H 1 6.914 0.016 . 3 . . . A 141 PHE HD2 . 19050 1 759 . 1 1 66 66 PHE HE1 H 1 7.043 0.013 . 3 . . . A 141 PHE HE1 . 19050 1 760 . 1 1 66 66 PHE HE2 H 1 7.043 0.013 . 3 . . . A 141 PHE HE2 . 19050 1 761 . 1 1 66 66 PHE HZ H 1 6.636 0.006 . 1 . . . A 141 PHE HZ . 19050 1 762 . 1 1 66 66 PHE C C 13 176.525 0.008 . 1 . . . A 141 PHE C . 19050 1 763 . 1 1 66 66 PHE CA C 13 61.505 0.082 . 1 . . . A 141 PHE CA . 19050 1 764 . 1 1 66 66 PHE CB C 13 39.916 0.082 . 1 . . . A 141 PHE CB . 19050 1 765 . 1 1 66 66 PHE CD1 C 13 131.744 0.044 . 3 . . . A 141 PHE CD1 . 19050 1 766 . 1 1 66 66 PHE CD2 C 13 131.744 0.044 . 3 . . . A 141 PHE CD2 . 19050 1 767 . 1 1 66 66 PHE CE1 C 13 131.256 0.076 . 3 . . . A 141 PHE CE1 . 19050 1 768 . 1 1 66 66 PHE CE2 C 13 131.256 0.076 . 3 . . . A 141 PHE CE2 . 19050 1 769 . 1 1 66 66 PHE CZ C 13 131.570 0.036 . 1 . . . A 141 PHE CZ . 19050 1 770 . 1 1 66 66 PHE N N 15 124.341 0.044 . 1 . . . A 141 PHE N . 19050 1 771 . 1 1 67 67 VAL H H 1 8.525 0.009 . 1 . . . A 142 VAL H . 19050 1 772 . 1 1 67 67 VAL HA H 1 3.096 0.011 . 1 . . . A 142 VAL HA . 19050 1 773 . 1 1 67 67 VAL HB H 1 1.817 0.018 . 1 . . . A 142 VAL HB . 19050 1 774 . 1 1 67 67 VAL HG11 H 1 0.521 0.012 . 2 . . . A 142 VAL HG11 . 19050 1 775 . 1 1 67 67 VAL HG12 H 1 0.521 0.012 . 2 . . . A 142 VAL HG12 . 19050 1 776 . 1 1 67 67 VAL HG13 H 1 0.521 0.012 . 2 . . . A 142 VAL HG13 . 19050 1 777 . 1 1 67 67 VAL HG21 H 1 0.744 0.012 . 2 . . . A 142 VAL HG21 . 19050 1 778 . 1 1 67 67 VAL HG22 H 1 0.744 0.012 . 2 . . . A 142 VAL HG22 . 19050 1 779 . 1 1 67 67 VAL HG23 H 1 0.744 0.012 . 2 . . . A 142 VAL HG23 . 19050 1 780 . 1 1 67 67 VAL C C 13 177.697 0.016 . 1 . . . A 142 VAL C . 19050 1 781 . 1 1 67 67 VAL CA C 13 67.281 0.079 . 1 . . . A 142 VAL CA . 19050 1 782 . 1 1 67 67 VAL CB C 13 31.595 0.102 . 1 . . . A 142 VAL CB . 19050 1 783 . 1 1 67 67 VAL CG1 C 13 22.873 0.052 . 2 . . . A 142 VAL CG1 . 19050 1 784 . 1 1 67 67 VAL CG2 C 13 21.230 0.052 . 2 . . . A 142 VAL CG2 . 19050 1 785 . 1 1 67 67 VAL N N 15 119.442 0.036 . 1 . . . A 142 VAL N . 19050 1 786 . 1 1 68 68 ARG H H 1 7.318 0.009 . 1 . . . A 143 ARG H . 19050 1 787 . 1 1 68 68 ARG HA H 1 3.910 0.013 . 1 . . . A 143 ARG HA . 19050 1 788 . 1 1 68 68 ARG HB2 H 1 1.851 0.023 . 1 . . . A 143 ARG HB2 . 19050 1 789 . 1 1 68 68 ARG HG2 H 1 1.567 0.018 . 1 . . . A 143 ARG HG2 . 19050 1 790 . 1 1 68 68 ARG HD3 H 1 3.210 0.012 . 1 . . . A 143 ARG HD3 . 19050 1 791 . 1 1 68 68 ARG HE H 1 7.393 0.009 . 1 . . . A 143 ARG HE . 19050 1 792 . 1 1 68 68 ARG C C 13 178.643 0.016 . 1 . . . A 143 ARG C . 19050 1 793 . 1 1 68 68 ARG CA C 13 58.981 0.092 . 1 . . . A 143 ARG CA . 19050 1 794 . 1 1 68 68 ARG CB C 13 29.859 0.124 . 1 . . . A 143 ARG CB . 19050 1 795 . 1 1 68 68 ARG CG C 13 27.398 0.122 . 1 . . . A 143 ARG CG . 19050 1 796 . 1 1 68 68 ARG CD C 13 43.185 0.082 . 1 . . . A 143 ARG CD . 19050 1 797 . 1 1 68 68 ARG N N 15 116.201 0.036 . 1 . . . A 143 ARG N . 19050 1 798 . 1 1 68 68 ARG NE N 15 84.543 0.021 . 1 . . . A 143 ARG NE . 19050 1 799 . 1 1 69 69 MET H H 1 7.563 0.006 . 1 . . . A 144 MET H . 19050 1 800 . 1 1 69 69 MET HA H 1 4.108 0.016 . 1 . . . A 144 MET HA . 19050 1 801 . 1 1 69 69 MET HB2 H 1 2.036 0.024 . 2 . . . A 144 MET HB2 . 19050 1 802 . 1 1 69 69 MET HB3 H 1 2.086 0.018 . 2 . . . A 144 MET HB3 . 19050 1 803 . 1 1 69 69 MET HG2 H 1 2.416 0.014 . 2 . . . A 144 MET HG2 . 19050 1 804 . 1 1 69 69 MET HG3 H 1 2.428 0.011 . 2 . . . A 144 MET HG3 . 19050 1 805 . 1 1 69 69 MET HE1 H 1 1.792 0.017 . 1 . . . A 144 MET HE1 . 19050 1 806 . 1 1 69 69 MET HE2 H 1 1.792 0.017 . 1 . . . A 144 MET HE2 . 19050 1 807 . 1 1 69 69 MET HE3 H 1 1.792 0.017 . 1 . . . A 144 MET HE3 . 19050 1 808 . 1 1 69 69 MET C C 13 177.259 0.010 . 1 . . . A 144 MET C . 19050 1 809 . 1 1 69 69 MET CA C 13 57.831 0.117 . 1 . . . A 144 MET CA . 19050 1 810 . 1 1 69 69 MET CB C 13 33.121 0.088 . 1 . . . A 144 MET CB . 19050 1 811 . 1 1 69 69 MET CG C 13 31.312 0.078 . 1 . . . A 144 MET CG . 19050 1 812 . 1 1 69 69 MET CE C 13 17.085 0.062 . 1 . . . A 144 MET CE . 19050 1 813 . 1 1 69 69 MET N N 15 117.446 0.052 . 1 . . . A 144 MET N . 19050 1 814 . 1 1 70 70 MET H H 1 7.684 0.006 . 1 . . . A 145 MET H . 19050 1 815 . 1 1 70 70 MET HA H 1 4.265 0.012 . 1 . . . A 145 MET HA . 19050 1 816 . 1 1 70 70 MET HB2 H 1 1.471 0.012 . 2 . . . A 145 MET HB2 . 19050 1 817 . 1 1 70 70 MET HB3 H 1 1.713 0.017 . 2 . . . A 145 MET HB3 . 19050 1 818 . 1 1 70 70 MET HE1 H 1 1.709 0.012 . 1 . . . A 145 MET HE1 . 19050 1 819 . 1 1 70 70 MET HE2 H 1 1.709 0.012 . 1 . . . A 145 MET HE2 . 19050 1 820 . 1 1 70 70 MET HE3 H 1 1.709 0.012 . 1 . . . A 145 MET HE3 . 19050 1 821 . 1 1 70 70 MET C C 13 177.751 0.006 . 1 . . . A 145 MET C . 19050 1 822 . 1 1 70 70 MET CA C 13 55.510 0.099 . 1 . . . A 145 MET CA . 19050 1 823 . 1 1 70 70 MET CB C 13 31.898 0.119 . 1 . . . A 145 MET CB . 19050 1 824 . 1 1 70 70 MET CE C 13 16.364 0.061 . 1 . . . A 145 MET CE . 19050 1 825 . 1 1 70 70 MET N N 15 116.143 0.035 . 1 . . . A 145 MET N . 19050 1 826 . 1 1 71 71 VAL H H 1 7.771 0.008 . 1 . . . A 146 VAL H . 19050 1 827 . 1 1 71 71 VAL HA H 1 4.257 0.014 . 1 . . . A 146 VAL HA . 19050 1 828 . 1 1 71 71 VAL HB H 1 2.211 0.013 . 1 . . . A 146 VAL HB . 19050 1 829 . 1 1 71 71 VAL HG11 H 1 0.895 0.015 . 2 . . . A 146 VAL HG11 . 19050 1 830 . 1 1 71 71 VAL HG12 H 1 0.895 0.015 . 2 . . . A 146 VAL HG12 . 19050 1 831 . 1 1 71 71 VAL HG13 H 1 0.895 0.015 . 2 . . . A 146 VAL HG13 . 19050 1 832 . 1 1 71 71 VAL HG21 H 1 0.894 0.012 . 2 . . . A 146 VAL HG21 . 19050 1 833 . 1 1 71 71 VAL HG22 H 1 0.894 0.012 . 2 . . . A 146 VAL HG22 . 19050 1 834 . 1 1 71 71 VAL HG23 H 1 0.894 0.012 . 2 . . . A 146 VAL HG23 . 19050 1 835 . 1 1 71 71 VAL C C 13 176.320 0.008 . 1 . . . A 146 VAL C . 19050 1 836 . 1 1 71 71 VAL CA C 13 61.800 0.110 . 1 . . . A 146 VAL CA . 19050 1 837 . 1 1 71 71 VAL CB C 13 32.293 0.085 . 1 . . . A 146 VAL CB . 19050 1 838 . 1 1 71 71 VAL CG1 C 13 19.933 0.153 . 2 . . . A 146 VAL CG1 . 19050 1 839 . 1 1 71 71 VAL CG2 C 13 20.862 0.057 . 2 . . . A 146 VAL CG2 . 19050 1 840 . 1 1 71 71 VAL N N 15 114.592 0.043 . 1 . . . A 146 VAL N . 19050 1 841 . 1 1 72 72 SER H H 1 7.725 0.007 . 1 . . . A 147 SER H . 19050 1 842 . 1 1 72 72 SER HA H 1 4.386 0.010 . 1 . . . A 147 SER HA . 19050 1 843 . 1 1 72 72 SER HB2 H 1 3.887 0.014 . 2 . . . A 147 SER HB2 . 19050 1 844 . 1 1 72 72 SER HB3 H 1 3.894 0.007 . 2 . . . A 147 SER HB3 . 19050 1 845 . 1 1 72 72 SER C C 13 173.437 0.006 . 1 . . . A 147 SER C . 19050 1 846 . 1 1 72 72 SER CA C 13 58.924 0.132 . 1 . . . A 147 SER CA . 19050 1 847 . 1 1 72 72 SER CB C 13 63.615 0.113 . 1 . . . A 147 SER CB . 19050 1 848 . 1 1 72 72 SER N N 15 118.964 0.044 . 1 . . . A 147 SER N . 19050 1 849 . 1 1 73 73 LYS H H 1 7.922 0.005 . 1 . . . A 148 LYS H . 19050 1 850 . 1 1 73 73 LYS HA H 1 4.186 0.007 . 1 . . . A 148 LYS HA . 19050 1 851 . 1 1 73 73 LYS HB2 H 1 1.697 0.012 . 2 . . . A 148 LYS HB2 . 19050 1 852 . 1 1 73 73 LYS HB3 H 1 1.828 0.008 . 2 . . . A 148 LYS HB3 . 19050 1 853 . 1 1 73 73 LYS HG3 H 1 1.388 0.010 . 1 . . . A 148 LYS HG3 . 19050 1 854 . 1 1 73 73 LYS HD2 H 1 1.659 0.011 . 1 . . . A 148 LYS HD2 . 19050 1 855 . 1 1 73 73 LYS HE3 H 1 2.969 0.009 . 1 . . . A 148 LYS HE3 . 19050 1 856 . 1 1 73 73 LYS C C 13 181.058 0.000 . 1 . . . A 148 LYS C . 19050 1 857 . 1 1 73 73 LYS CA C 13 57.365 0.130 . 1 . . . A 148 LYS CA . 19050 1 858 . 1 1 73 73 LYS CB C 13 33.795 0.127 . 1 . . . A 148 LYS CB . 19050 1 859 . 1 1 73 73 LYS CG C 13 24.524 0.162 . 1 . . . A 148 LYS CG . 19050 1 860 . 1 1 73 73 LYS CD C 13 28.932 0.142 . 1 . . . A 148 LYS CD . 19050 1 861 . 1 1 73 73 LYS CE C 13 41.977 0.083 . 1 . . . A 148 LYS CE . 19050 1 862 . 1 1 73 73 LYS N N 15 128.236 0.029 . 1 . . . A 148 LYS N . 19050 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 19050 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 17 '2D 1H-1H doubly 12C,14N filtered NOESY' . . . 19050 2 18 '2D 1H-1H 12C,14N filtered TOCSY' . . . 19050 2 20 '2D 1H-1H 12C,14N filtered TOCSY' . . . 19050 2 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 . 2 2 4 4 GLN H H 1 8.683 0.003 . 1 . . . B 1904 GLN H . 19050 2 2 . 2 2 4 4 GLN HA H 1 4.234 0.013 . 1 . . . B 1904 GLN HA . 19050 2 3 . 2 2 4 4 GLN HB2 H 1 1.835 0.010 . 2 . . . B 1904 GLN HB2 . 19050 2 4 . 2 2 4 4 GLN HB3 H 1 1.741 0.010 . 2 . . . B 1904 GLN HB3 . 19050 2 5 . 2 2 5 5 GLU H H 1 8.567 0.005 . 1 . . . B 1905 GLU H . 19050 2 6 . 2 2 5 5 GLU HA H 1 4.183 0.007 . 1 . . . B 1905 GLU HA . 19050 2 7 . 2 2 5 5 GLU HB2 H 1 2.059 0.010 . 2 . . . B 1905 GLU HB2 . 19050 2 8 . 2 2 5 5 GLU HB3 H 1 2.007 0.011 . 2 . . . B 1905 GLU HB3 . 19050 2 9 . 2 2 5 5 GLU HG3 H 1 2.354 0.007 . 1 . . . B 1905 GLU HG3 . 19050 2 10 . 2 2 6 6 GLU H H 1 8.623 0.003 . 1 . . . B 1906 GLU H . 19050 2 11 . 2 2 6 6 GLU HA H 1 4.213 0.009 . 1 . . . B 1906 GLU HA . 19050 2 12 . 2 2 6 6 GLU HB2 H 1 2.049 0.009 . 2 . . . B 1906 GLU HB2 . 19050 2 13 . 2 2 6 6 GLU HB3 H 1 1.932 0.012 . 2 . . . B 1906 GLU HB3 . 19050 2 14 . 2 2 6 6 GLU HG3 H 1 2.242 0.006 . 1 . . . B 1906 GLU HG3 . 19050 2 15 . 2 2 7 7 VAL H H 1 8.112 0.004 . 1 . . . B 1907 VAL H . 19050 2 16 . 2 2 7 7 VAL HA H 1 4.153 0.006 . 1 . . . B 1907 VAL HA . 19050 2 17 . 2 2 7 7 VAL HB H 1 2.305 0.005 . 1 . . . B 1907 VAL HB . 19050 2 18 . 2 2 7 7 VAL HG21 H 1 0.996 0.009 . 1 . . . B 1907 VAL HG21 . 19050 2 19 . 2 2 7 7 VAL HG22 H 1 0.996 0.009 . 1 . . . B 1907 VAL HG22 . 19050 2 20 . 2 2 7 7 VAL HG23 H 1 0.996 0.009 . 1 . . . B 1907 VAL HG23 . 19050 2 21 . 2 2 8 8 SER H H 1 8.775 0.005 . 1 . . . B 1908 SER H . 19050 2 22 . 2 2 8 8 SER HA H 1 4.082 0.010 . 1 . . . B 1908 SER HA . 19050 2 23 . 2 2 8 8 SER HB2 H 1 3.884 0.010 . 2 . . . B 1908 SER HB2 . 19050 2 24 . 2 2 8 8 SER HB3 H 1 3.789 0.011 . 2 . . . B 1908 SER HB3 . 19050 2 25 . 2 2 9 9 ALA H H 1 8.467 0.006 . 1 . . . B 1909 ALA H . 19050 2 26 . 2 2 9 9 ALA HA H 1 3.982 0.009 . 1 . . . B 1909 ALA HA . 19050 2 27 . 2 2 9 9 ALA HB1 H 1 1.446 0.011 . 1 . . . B 1909 ALA HB1 . 19050 2 28 . 2 2 9 9 ALA HB2 H 1 1.446 0.011 . 1 . . . B 1909 ALA HB2 . 19050 2 29 . 2 2 9 9 ALA HB3 H 1 1.446 0.011 . 1 . . . B 1909 ALA HB3 . 19050 2 30 . 2 2 10 10 ILE H H 1 7.288 0.005 . 1 . . . B 1910 ILE H . 19050 2 31 . 2 2 10 10 ILE HA H 1 3.749 0.005 . 1 . . . B 1910 ILE HA . 19050 2 32 . 2 2 10 10 ILE HB H 1 2.032 0.008 . 1 . . . B 1910 ILE HB . 19050 2 33 . 2 2 10 10 ILE HG12 H 1 2.162 0.005 . 2 . . . B 1910 ILE HG12 . 19050 2 34 . 2 2 10 10 ILE HG13 H 1 1.300 0.009 . 2 . . . B 1910 ILE HG13 . 19050 2 35 . 2 2 10 10 ILE HG21 H 1 0.894 0.017 . 1 . . . B 1910 ILE HG21 . 19050 2 36 . 2 2 10 10 ILE HG22 H 1 0.894 0.017 . 1 . . . B 1910 ILE HG22 . 19050 2 37 . 2 2 10 10 ILE HG23 H 1 0.894 0.017 . 1 . . . B 1910 ILE HG23 . 19050 2 38 . 2 2 10 10 ILE HD11 H 1 0.992 0.013 . 1 . . . B 1910 ILE HD11 . 19050 2 39 . 2 2 10 10 ILE HD12 H 1 0.992 0.013 . 1 . . . B 1910 ILE HD12 . 19050 2 40 . 2 2 10 10 ILE HD13 H 1 0.992 0.013 . 1 . . . B 1910 ILE HD13 . 19050 2 41 . 2 2 11 11 VAL H H 1 7.465 0.007 . 1 . . . B 1911 VAL H . 19050 2 42 . 2 2 11 11 VAL HA H 1 3.495 0.005 . 1 . . . B 1911 VAL HA . 19050 2 43 . 2 2 11 11 VAL HB H 1 2.116 0.013 . 1 . . . B 1911 VAL HB . 19050 2 44 . 2 2 11 11 VAL HG11 H 1 0.892 0.015 . 2 . . . B 1911 VAL HG11 . 19050 2 45 . 2 2 11 11 VAL HG12 H 1 0.892 0.015 . 2 . . . B 1911 VAL HG12 . 19050 2 46 . 2 2 11 11 VAL HG13 H 1 0.892 0.015 . 2 . . . B 1911 VAL HG13 . 19050 2 47 . 2 2 11 11 VAL HG21 H 1 0.980 0.015 . 2 . . . B 1911 VAL HG21 . 19050 2 48 . 2 2 11 11 VAL HG22 H 1 0.980 0.015 . 2 . . . B 1911 VAL HG22 . 19050 2 49 . 2 2 11 11 VAL HG23 H 1 0.980 0.015 . 2 . . . B 1911 VAL HG23 . 19050 2 50 . 2 2 12 12 ILE H H 1 7.912 0.004 . 1 . . . B 1912 ILE H . 19050 2 51 . 2 2 12 12 ILE HA H 1 3.696 0.010 . 1 . . . B 1912 ILE HA . 19050 2 52 . 2 2 12 12 ILE HB H 1 1.746 0.012 . 1 . . . B 1912 ILE HB . 19050 2 53 . 2 2 12 12 ILE HG12 H 1 0.994 0.014 . 2 . . . B 1912 ILE HG12 . 19050 2 54 . 2 2 12 12 ILE HG13 H 1 1.556 0.010 . 2 . . . B 1912 ILE HG13 . 19050 2 55 . 2 2 12 12 ILE HG21 H 1 0.850 0.012 . 1 . . . B 1912 ILE HG21 . 19050 2 56 . 2 2 12 12 ILE HG22 H 1 0.850 0.012 . 1 . . . B 1912 ILE HG22 . 19050 2 57 . 2 2 12 12 ILE HG23 H 1 0.850 0.012 . 1 . . . B 1912 ILE HG23 . 19050 2 58 . 2 2 12 12 ILE HD11 H 1 0.550 0.014 . 1 . . . B 1912 ILE HD11 . 19050 2 59 . 2 2 12 12 ILE HD12 H 1 0.550 0.014 . 1 . . . B 1912 ILE HD12 . 19050 2 60 . 2 2 12 12 ILE HD13 H 1 0.550 0.014 . 1 . . . B 1912 ILE HD13 . 19050 2 61 . 2 2 13 13 GLN H H 1 8.017 0.006 . 1 . . . B 1913 GLN H . 19050 2 62 . 2 2 13 13 GLN HA H 1 3.991 0.011 . 1 . . . B 1913 GLN HA . 19050 2 63 . 2 2 13 13 GLN HB2 H 1 2.156 0.012 . 2 . . . B 1913 GLN HB2 . 19050 2 64 . 2 2 13 13 GLN HB3 H 1 2.126 0.015 . 2 . . . B 1913 GLN HB3 . 19050 2 65 . 2 2 13 13 GLN HG2 H 1 2.412 0.010 . 2 . . . B 1913 GLN HG2 . 19050 2 66 . 2 2 13 13 GLN HG3 H 1 2.575 0.012 . 2 . . . B 1913 GLN HG3 . 19050 2 67 . 2 2 13 13 GLN HE21 H 1 6.879 0.009 . 1 . . . B 1913 GLN HE21 . 19050 2 68 . 2 2 13 13 GLN HE22 H 1 7.353 0.007 . 1 . . . B 1913 GLN HE22 . 19050 2 69 . 2 2 14 14 ARG H H 1 8.249 0.005 . 1 . . . B 1914 ARG H . 19050 2 70 . 2 2 14 14 ARG HA H 1 4.058 0.010 . 1 . . . B 1914 ARG HA . 19050 2 71 . 2 2 14 14 ARG HB2 H 1 2.008 0.012 . 2 . . . B 1914 ARG HB2 . 19050 2 72 . 2 2 14 14 ARG HB3 H 1 1.913 0.008 . 2 . . . B 1914 ARG HB3 . 19050 2 73 . 2 2 14 14 ARG HD3 H 1 3.196 0.017 . 1 . . . B 1914 ARG HD3 . 19050 2 74 . 2 2 15 15 ALA H H 1 8.140 0.010 . 1 . . . B 1915 ALA H . 19050 2 75 . 2 2 15 15 ALA HA H 1 3.704 0.013 . 1 . . . B 1915 ALA HA . 19050 2 76 . 2 2 15 15 ALA HB1 H 1 1.713 0.017 . 1 . . . B 1915 ALA HB1 . 19050 2 77 . 2 2 15 15 ALA HB2 H 1 1.713 0.017 . 1 . . . B 1915 ALA HB2 . 19050 2 78 . 2 2 15 15 ALA HB3 H 1 1.713 0.017 . 1 . . . B 1915 ALA HB3 . 19050 2 79 . 2 2 16 16 TYR H H 1 8.017 0.006 . 1 . . . B 1916 TYR H . 19050 2 80 . 2 2 16 16 TYR HA H 1 3.997 0.009 . 1 . . . B 1916 TYR HA . 19050 2 81 . 2 2 16 16 TYR HB2 H 1 3.131 0.011 . 2 . . . B 1916 TYR HB2 . 19050 2 82 . 2 2 16 16 TYR HB3 H 1 3.380 0.011 . 2 . . . B 1916 TYR HB3 . 19050 2 83 . 2 2 16 16 TYR HD1 H 1 6.898 0.011 . 3 . . . B 1916 TYR HD1 . 19050 2 84 . 2 2 16 16 TYR HD2 H 1 6.898 0.011 . 3 . . . B 1916 TYR HD2 . 19050 2 85 . 2 2 16 16 TYR HE1 H 1 6.765 0.017 . 3 . . . B 1916 TYR HE1 . 19050 2 86 . 2 2 16 16 TYR HE2 H 1 6.765 0.017 . 3 . . . B 1916 TYR HE2 . 19050 2 87 . 2 2 17 17 ARG H H 1 7.866 0.004 . 1 . . . B 1917 ARG H . 19050 2 88 . 2 2 17 17 ARG HA H 1 4.051 0.009 . 1 . . . B 1917 ARG HA . 19050 2 89 . 2 2 17 17 ARG HB2 H 1 2.155 0.009 . 2 . . . B 1917 ARG HB2 . 19050 2 90 . 2 2 17 17 ARG HB3 H 1 1.958 0.008 . 2 . . . B 1917 ARG HB3 . 19050 2 91 . 2 2 17 17 ARG HG2 H 1 1.923 0.009 . 2 . . . B 1917 ARG HG2 . 19050 2 92 . 2 2 17 17 ARG HG3 H 1 1.604 0.007 . 2 . . . B 1917 ARG HG3 . 19050 2 93 . 2 2 17 17 ARG HD2 H 1 3.317 0.009 . 2 . . . B 1917 ARG HD2 . 19050 2 94 . 2 2 17 17 ARG HD3 H 1 3.265 0.010 . 2 . . . B 1917 ARG HD3 . 19050 2 95 . 2 2 18 18 ARG H H 1 8.387 0.005 . 1 . . . B 1918 ARG H . 19050 2 96 . 2 2 18 18 ARG HA H 1 3.858 0.008 . 1 . . . B 1918 ARG HA . 19050 2 97 . 2 2 18 18 ARG HB2 H 1 2.018 0.014 . 2 . . . B 1918 ARG HB2 . 19050 2 98 . 2 2 18 18 ARG HB3 H 1 1.913 0.008 . 2 . . . B 1918 ARG HB3 . 19050 2 99 . 2 2 18 18 ARG HG3 H 1 1.696 0.010 . 1 . . . B 1918 ARG HG3 . 19050 2 100 . 2 2 18 18 ARG HD2 H 1 3.215 0.011 . 2 . . . B 1918 ARG HD2 . 19050 2 101 . 2 2 18 18 ARG HD3 H 1 3.167 0.014 . 2 . . . B 1918 ARG HD3 . 19050 2 102 . 2 2 19 19 TYR H H 1 8.878 0.007 . 1 . . . B 1919 TYR H . 19050 2 103 . 2 2 19 19 TYR HA H 1 4.379 0.011 . 1 . . . B 1919 TYR HA . 19050 2 104 . 2 2 19 19 TYR HB2 H 1 3.268 0.012 . 2 . . . B 1919 TYR HB2 . 19050 2 105 . 2 2 19 19 TYR HB3 H 1 3.182 0.014 . 2 . . . B 1919 TYR HB3 . 19050 2 106 . 2 2 19 19 TYR HD1 H 1 7.035 0.008 . 3 . . . B 1919 TYR HD1 . 19050 2 107 . 2 2 19 19 TYR HD2 H 1 7.035 0.008 . 3 . . . B 1919 TYR HD2 . 19050 2 108 . 2 2 19 19 TYR HE1 H 1 6.793 0.009 . 3 . . . B 1919 TYR HE1 . 19050 2 109 . 2 2 19 19 TYR HE2 H 1 6.793 0.009 . 3 . . . B 1919 TYR HE2 . 19050 2 110 . 2 2 20 20 LEU H H 1 8.137 0.010 . 1 . . . B 1920 LEU H . 19050 2 111 . 2 2 20 20 LEU HA H 1 3.699 0.007 . 1 . . . B 1920 LEU HA . 19050 2 112 . 2 2 20 20 LEU HB2 H 1 1.355 0.012 . 2 . . . B 1920 LEU HB2 . 19050 2 113 . 2 2 20 20 LEU HB3 H 1 1.430 0.014 . 2 . . . B 1920 LEU HB3 . 19050 2 114 . 2 2 20 20 LEU HD11 H 1 0.839 0.015 . 2 . . . B 1920 LEU HD11 . 19050 2 115 . 2 2 20 20 LEU HD12 H 1 0.839 0.015 . 2 . . . B 1920 LEU HD12 . 19050 2 116 . 2 2 20 20 LEU HD13 H 1 0.839 0.015 . 2 . . . B 1920 LEU HD13 . 19050 2 117 . 2 2 20 20 LEU HD21 H 1 0.806 0.010 . 2 . . . B 1920 LEU HD21 . 19050 2 118 . 2 2 20 20 LEU HD22 H 1 0.806 0.010 . 2 . . . B 1920 LEU HD22 . 19050 2 119 . 2 2 20 20 LEU HD23 H 1 0.806 0.010 . 2 . . . B 1920 LEU HD23 . 19050 2 120 . 2 2 21 21 LEU H H 1 7.677 0.005 . 1 . . . B 1921 LEU H . 19050 2 121 . 2 2 21 21 LEU HA H 1 4.055 0.011 . 1 . . . B 1921 LEU HA . 19050 2 122 . 2 2 21 21 LEU HB3 H 1 1.776 0.013 . 1 . . . B 1921 LEU HB3 . 19050 2 123 . 2 2 22 22 LYS H H 1 7.760 0.006 . 1 . . . B 1922 LYS H . 19050 2 124 . 2 2 22 22 LYS HA H 1 4.041 0.005 . 1 . . . B 1922 LYS HA . 19050 2 125 . 2 2 22 22 LYS HB3 H 1 2.069 0.005 . 1 . . . B 1922 LYS HB3 . 19050 2 126 . 2 2 22 22 LYS HG3 H 1 0.923 0.012 . 1 . . . B 1922 LYS HG3 . 19050 2 127 . 2 2 23 23 GLN H H 1 8.181 0.005 . 1 . . . B 1923 GLN H . 19050 2 128 . 2 2 23 23 GLN HA H 1 4.304 0.007 . 1 . . . B 1923 GLN HA . 19050 2 129 . 2 2 23 23 GLN HB2 H 1 1.729 0.009 . 2 . . . B 1923 GLN HB2 . 19050 2 130 . 2 2 23 23 GLN HB3 H 1 1.826 0.010 . 2 . . . B 1923 GLN HB3 . 19050 2 131 . 2 2 23 23 GLN HG3 H 1 1.426 0.012 . 1 . . . B 1923 GLN HG3 . 19050 2 132 . 2 2 24 24 LYS H H 1 7.945 0.004 . 1 . . . B 1924 LYS H . 19050 2 133 . 2 2 24 24 LYS HA H 1 4.123 0.006 . 1 . . . B 1924 LYS HA . 19050 2 134 . 2 2 24 24 LYS HB2 H 1 1.677 0.008 . 2 . . . B 1924 LYS HB2 . 19050 2 135 . 2 2 24 24 LYS HB3 H 1 1.789 0.008 . 2 . . . B 1924 LYS HB3 . 19050 2 136 . 2 2 24 24 LYS HG3 H 1 1.377 0.006 . 1 . . . B 1924 LYS HG3 . 19050 2 stop_ save_