data_16480 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16480 _Entry.Title ; NMR solution structure of double module LA45 of LDLR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-09-07 _Entry.Accession_date 2009-09-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Miklos Guttman . . . 16480 2 Elizabeth Komives . A. . 16480 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16480 heteronucl_NOEs 1 16480 heteronucl_T1_relaxation 1 16480 heteronucl_T2_relaxation 1 16480 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 352 16480 '15N chemical shifts' 92 16480 '1H chemical shifts' 553 16480 'heteronuclear NOE values' 69 16480 'T1 relaxation values' 72 16480 'T2 relaxation values' 71 16480 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-05-28 2009-09-07 update BMRB 'edit entity/assembly name' 16480 1 . . 2009-11-04 2009-09-07 original author 'original release' 16480 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LGP 'BMRB Entry Tracking System' 16480 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16480 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structure and dynamics of the forth and fifth ligand binding module pair from LDLR: more than just beads on a string' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Miklos Guttman . . . 16480 1 2 Elizabeth Komives . A. . 16480 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID LDLR 16480 1 'Ligand binding module' 16480 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16480 _Assembly.ID 1 _Assembly.Name LDLR _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'double module LA45' 1 $entity_1 A . yes native no no . . . 16480 1 2 'CALCIUM ION_1' 2 $CA B . no native no no . . . 16480 1 3 'CALCIUM ION_2' 2 $CA C . no native no no . . . 16480 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 16480 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . 16480 1 3 disulfide single . 1 . 1 CYS 26 26 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . 16480 1 4 disulfide single . 1 . 1 CYS 56 56 SG . 1 . 1 CYS 68 68 SG . . . . . . . . . . 16480 1 5 disulfide single . 1 . 1 CYS 63 63 SG . 1 . 1 CYS 81 81 SG . . . . . . . . . . 16480 1 6 disulfide single . 1 . 1 CYS 75 75 SG . 1 . 1 CYS 90 90 SG . . . . . . . . . . 16480 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 16480 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'double module LA45' _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 ; GSPVLTCGPASFQCNSSTCI PQLWACDNDPDCEDGSDEWP QRCRGLYVFQGDSSPCSAFE FHCLSGECIHSSWRCDGGPD CKDKSDEENCAVAT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10169.073 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Numbered according to the mature form of human LDLR' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2LGP . "Solution Structure Of La45 From Ldlr" . . . . . 100.00 94 100.00 100.00 2.29e-60 . . . . 16480 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 1 121 GLY . 16480 1 2 122 SER . 16480 1 3 123 PRO . 16480 1 4 124 VAL . 16480 1 5 125 LEU . 16480 1 6 126 THR . 16480 1 7 127 CYS . 16480 1 8 128 GLY . 16480 1 9 129 PRO . 16480 1 10 130 ALA . 16480 1 11 131 SER . 16480 1 12 132 PHE . 16480 1 13 133 GLN . 16480 1 14 134 CYS . 16480 1 15 135 ASN . 16480 1 16 136 SER . 16480 1 17 137 SER . 16480 1 18 138 THR . 16480 1 19 139 CYS . 16480 1 20 140 ILE . 16480 1 21 141 PRO . 16480 1 22 142 GLN . 16480 1 23 143 LEU . 16480 1 24 144 TRP . 16480 1 25 145 ALA . 16480 1 26 146 CYS . 16480 1 27 147 ASP . 16480 1 28 148 ASN . 16480 1 29 149 ASP . 16480 1 30 150 PRO . 16480 1 31 151 ASP . 16480 1 32 152 CYS . 16480 1 33 153 GLU . 16480 1 34 154 ASP . 16480 1 35 155 GLY . 16480 1 36 156 SER . 16480 1 37 157 ASP . 16480 1 38 158 GLU . 16480 1 39 159 TRP . 16480 1 40 160 PRO . 16480 1 41 161 GLN . 16480 1 42 162 ARG . 16480 1 43 163 CYS . 16480 1 44 164 ARG . 16480 1 45 165 GLY . 16480 1 46 166 LEU . 16480 1 47 167 TYR . 16480 1 48 168 VAL . 16480 1 49 169 PHE . 16480 1 50 170 GLN . 16480 1 51 171 GLY . 16480 1 52 172 ASP . 16480 1 53 173 SER . 16480 1 54 174 SER . 16480 1 55 175 PRO . 16480 1 56 176 CYS . 16480 1 57 177 SER . 16480 1 58 178 ALA . 16480 1 59 179 PHE . 16480 1 60 180 GLU . 16480 1 61 181 PHE . 16480 1 62 182 HIS . 16480 1 63 183 CYS . 16480 1 64 184 LEU . 16480 1 65 185 SER . 16480 1 66 186 GLY . 16480 1 67 187 GLU . 16480 1 68 188 CYS . 16480 1 69 189 ILE . 16480 1 70 190 HIS . 16480 1 71 191 SER . 16480 1 72 192 SER . 16480 1 73 193 TRP . 16480 1 74 194 ARG . 16480 1 75 195 CYS . 16480 1 76 196 ASP . 16480 1 77 197 GLY . 16480 1 78 198 GLY . 16480 1 79 199 PRO . 16480 1 80 200 ASP . 16480 1 81 201 CYS . 16480 1 82 202 LYS . 16480 1 83 203 ASP . 16480 1 84 204 LYS . 16480 1 85 205 SER . 16480 1 86 206 ASP . 16480 1 87 207 GLU . 16480 1 88 208 GLU . 16480 1 89 209 ASN . 16480 1 90 210 CYS . 16480 1 91 211 ALA . 16480 1 92 212 VAL . 16480 1 93 213 ALA . 16480 1 94 214 THR . 16480 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 . GLY 1 1 16480 1 . SER 2 2 16480 1 . PRO 3 3 16480 1 . VAL 4 4 16480 1 . LEU 5 5 16480 1 . THR 6 6 16480 1 . CYS 7 7 16480 1 . GLY 8 8 16480 1 . PRO 9 9 16480 1 . ALA 10 10 16480 1 . SER 11 11 16480 1 . PHE 12 12 16480 1 . GLN 13 13 16480 1 . CYS 14 14 16480 1 . ASN 15 15 16480 1 . SER 16 16 16480 1 . SER 17 17 16480 1 . THR 18 18 16480 1 . CYS 19 19 16480 1 . ILE 20 20 16480 1 . PRO 21 21 16480 1 . GLN 22 22 16480 1 . LEU 23 23 16480 1 . TRP 24 24 16480 1 . ALA 25 25 16480 1 . CYS 26 26 16480 1 . ASP 27 27 16480 1 . ASN 28 28 16480 1 . ASP 29 29 16480 1 . PRO 30 30 16480 1 . ASP 31 31 16480 1 . CYS 32 32 16480 1 . GLU 33 33 16480 1 . ASP 34 34 16480 1 . GLY 35 35 16480 1 . SER 36 36 16480 1 . ASP 37 37 16480 1 . GLU 38 38 16480 1 . TRP 39 39 16480 1 . PRO 40 40 16480 1 . GLN 41 41 16480 1 . ARG 42 42 16480 1 . CYS 43 43 16480 1 . ARG 44 44 16480 1 . GLY 45 45 16480 1 . LEU 46 46 16480 1 . TYR 47 47 16480 1 . VAL 48 48 16480 1 . PHE 49 49 16480 1 . GLN 50 50 16480 1 . GLY 51 51 16480 1 . ASP 52 52 16480 1 . SER 53 53 16480 1 . SER 54 54 16480 1 . PRO 55 55 16480 1 . CYS 56 56 16480 1 . SER 57 57 16480 1 . ALA 58 58 16480 1 . PHE 59 59 16480 1 . GLU 60 60 16480 1 . PHE 61 61 16480 1 . HIS 62 62 16480 1 . CYS 63 63 16480 1 . LEU 64 64 16480 1 . SER 65 65 16480 1 . GLY 66 66 16480 1 . GLU 67 67 16480 1 . CYS 68 68 16480 1 . ILE 69 69 16480 1 . HIS 70 70 16480 1 . SER 71 71 16480 1 . SER 72 72 16480 1 . TRP 73 73 16480 1 . ARG 74 74 16480 1 . CYS 75 75 16480 1 . ASP 76 76 16480 1 . GLY 77 77 16480 1 . GLY 78 78 16480 1 . PRO 79 79 16480 1 . ASP 80 80 16480 1 . CYS 81 81 16480 1 . LYS 82 82 16480 1 . ASP 83 83 16480 1 . LYS 84 84 16480 1 . SER 85 85 16480 1 . ASP 86 86 16480 1 . GLU 87 87 16480 1 . GLU 88 88 16480 1 . ASN 89 89 16480 1 . CYS 90 90 16480 1 . ALA 91 91 16480 1 . VAL 92 92 16480 1 . ALA 93 93 16480 1 . THR 94 94 16480 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 16480 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 16480 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16480 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16480 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 16480 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pMMHB . . . . . . 16480 1 2 2 $CA . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16480 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 16480 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-12-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:21:54 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYAP InChIKey InChI 1.02b 16480 CA [Ca++] SMILES CACTVS 3.341 16480 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 16480 CA [Ca+2] SMILES ACDLabs 10.04 16480 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 16480 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16480 CA InChI=1/Ca/q+2 InChI InChI 1.02b 16480 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 16480 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16480 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 16480 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16480 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 16480 1 2 HEPES '[U-99% 2H]' . . . . . . 20 . . mM . . . . 16480 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16480 1 4 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 16480 1 5 'CALCIUM ION' 'natural abundance' . . 2 $CA . . 10 . . mM . . . . 16480 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16480 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16480 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16480 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _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 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 16480 2 2 HEPES '[U-99% 2H]' . . . . . . 20 . . mM . . . . 16480 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16480 2 4 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 16480 2 5 'CALCIUM ION' 'natural abundance' . . 2 $CA . . 10 . . mM . . . . 16480 2 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16480 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16480 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 16480 3 2 HEPES '[U-99% 2H]' . . . . . . 20 . . mM . . . . 16480 3 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16480 3 4 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 16480 3 5 'CALCIUM ION' 'natural abundance' . . 2 $CA . . 10 . . mM . . . . 16480 3 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16480 3 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16480 3 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 16480 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 16480 1 pH 7.45 . pH 16480 1 pressure 1 . atm 16480 1 temperature 307 . K 16480 1 stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 16480 _Software.ID 1 _Software.Name AZARA _Software.Version 2.7 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Boucher . . 16480 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16480 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16480 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16480 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16480 2 'peak picking' 16480 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16480 _Software.ID 3 _Software.Name ARIA _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 16480 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16480 3 refinement 16480 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16480 _Software.ID 4 _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' . . 16480 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16480 4 'structure solution' 16480 4 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 16480 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16480 _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 . 600 'with Cryoprobe' . . 16480 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 16480 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16480 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16480 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16480 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16480 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16480 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16480 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16480 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16480 1 9 '3D HCCH-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16480 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode reference_1 _Chem_shift_reference.Entry_ID 16480 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16480 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . . . . . 16480 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16480 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 16480 _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 $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' . . . 16480 1 2 '2D 1H-13C HSQC' . . . 16480 1 3 '2D 1H-13C HSQC' . . . 16480 1 4 '3D CBCA(CO)NH' . . . 16480 1 5 '3D C(CO)NH' . . . 16480 1 7 '3D HNCO' . . . 16480 1 8 '3D 1H-13C NOESY' . . . 16480 1 9 '3D HCCH-COSY' . . . 16480 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 GLY HA2 H 1 3.717 0.004 3 2 . . . . 121 G QA . 16480 1 2 . 1 1 1 1 GLY HA3 H 1 3.717 0.004 3 2 . . . . 121 G QA . 16480 1 3 . 1 1 1 1 GLY CA C 13 44.012 0.036 3 1 . . . . 121 G CA . 16480 1 4 . 1 1 2 2 SER HA H 1 4.867 0.001 2 1 . . . . 122 S HA . 16480 1 5 . 1 1 2 2 SER HB2 H 1 3.941 0.002 2 2 . . . . 122 S HB2 . 16480 1 6 . 1 1 2 2 SER HB3 H 1 3.877 0.001 2 2 . . . . 122 S HB3 . 16480 1 7 . 1 1 2 2 SER CA C 13 56.594 0.007 2 1 . . . . 122 S CA . 16480 1 8 . 1 1 2 2 SER CB C 13 63.473 0.015 4 1 . . . . 122 S CB . 16480 1 9 . 1 1 3 3 PRO HA H 1 4.535 0.001 4 1 . . . . 123 P HA . 16480 1 10 . 1 1 3 3 PRO HB2 H 1 2.329 0.000 1 2 . . . . 123 P HB2 . 16480 1 11 . 1 1 3 3 PRO HB3 H 1 1.933 0.000 1 2 . . . . 123 P HB3 . 16480 1 12 . 1 1 3 3 PRO HD2 H 1 3.895 0.001 4 2 . . . . 123 P HD2 . 16480 1 13 . 1 1 3 3 PRO HD3 H 1 3.789 0.002 2 2 . . . . 123 P HD3 . 16480 1 14 . 1 1 3 3 PRO HG2 H 1 2.082 0.000 1 2 . . . . 123 P QG . 16480 1 15 . 1 1 3 3 PRO HG3 H 1 2.082 0.000 1 2 . . . . 123 P QG . 16480 1 16 . 1 1 3 3 PRO C C 13 176.666 0.000 1 1 . . . . 123 P C . 16480 1 17 . 1 1 3 3 PRO CA C 13 63.420 0.014 8 1 . . . . 123 P CA . 16480 1 18 . 1 1 3 3 PRO CB C 13 32.138 0.035 4 1 . . . . 123 P CB . 16480 1 19 . 1 1 3 3 PRO CD C 13 50.878 0.011 7 1 . . . . 123 P CD . 16480 1 20 . 1 1 3 3 PRO CG C 13 27.412 0.022 2 1 . . . . 123 P CG . 16480 1 21 . 1 1 4 4 VAL H H 1 8.203 0.002 15 1 . . . . 124 V H . 16480 1 22 . 1 1 4 4 VAL HA H 1 4.112 0.000 1 1 . . . . 124 V HA . 16480 1 23 . 1 1 4 4 VAL HB H 1 2.067 0.001 2 1 . . . . 124 V HB . 16480 1 24 . 1 1 4 4 VAL HG11 H 1 0.985 0.000 1 2 . . . . 124 V MG1 . 16480 1 25 . 1 1 4 4 VAL HG12 H 1 0.985 0.000 1 2 . . . . 124 V MG1 . 16480 1 26 . 1 1 4 4 VAL HG13 H 1 0.985 0.000 1 2 . . . . 124 V MG1 . 16480 1 27 . 1 1 4 4 VAL HG21 H 1 0.960 0.000 3 2 . . . . 124 V MG2 . 16480 1 28 . 1 1 4 4 VAL HG22 H 1 0.960 0.000 3 2 . . . . 124 V MG2 . 16480 1 29 . 1 1 4 4 VAL HG23 H 1 0.960 0.000 3 2 . . . . 124 V MG2 . 16480 1 30 . 1 1 4 4 VAL C C 13 176.060 0.000 1 1 . . . . 124 V C . 16480 1 31 . 1 1 4 4 VAL CA C 13 62.521 0.099 6 1 . . . . 124 V CA . 16480 1 32 . 1 1 4 4 VAL CB C 13 32.699 0.027 7 1 . . . . 124 V CB . 16480 1 33 . 1 1 4 4 VAL CG1 C 13 20.759 0.034 3 2 . . . . 124 V CG1 . 16480 1 34 . 1 1 4 4 VAL CG2 C 13 21.340 0.016 4 2 . . . . 124 V CG2 . 16480 1 35 . 1 1 4 4 VAL N N 15 119.840 0.010 15 1 . . . . 124 V N . 16480 1 36 . 1 1 5 5 LEU H H 1 8.338 0.004 20 1 . . . . 125 L H . 16480 1 37 . 1 1 5 5 LEU HA H 1 4.524 0.000 1 1 . . . . 125 L HA . 16480 1 38 . 1 1 5 5 LEU HB2 H 1 1.661 0.000 1 2 . . . . 125 L QB . 16480 1 39 . 1 1 5 5 LEU HB3 H 1 1.661 0.000 1 2 . . . . 125 L QB . 16480 1 40 . 1 1 5 5 LEU HD11 H 1 0.880 0.000 2 2 . . . . 125 L MD1 . 16480 1 41 . 1 1 5 5 LEU HD12 H 1 0.880 0.000 2 2 . . . . 125 L MD1 . 16480 1 42 . 1 1 5 5 LEU HD13 H 1 0.880 0.000 2 2 . . . . 125 L MD1 . 16480 1 43 . 1 1 5 5 LEU HD21 H 1 0.958 0.000 1 2 . . . . 125 L MD2 . 16480 1 44 . 1 1 5 5 LEU HD22 H 1 0.958 0.000 1 2 . . . . 125 L MD2 . 16480 1 45 . 1 1 5 5 LEU HD23 H 1 0.958 0.000 1 2 . . . . 125 L MD2 . 16480 1 46 . 1 1 5 5 LEU HG H 1 1.637 0.001 2 1 . . . . 125 L HG . 16480 1 47 . 1 1 5 5 LEU C C 13 177.089 0.000 1 1 . . . . 125 L C . 16480 1 48 . 1 1 5 5 LEU CA C 13 54.989 0.062 7 1 . . . . 125 L CA . 16480 1 49 . 1 1 5 5 LEU CB C 13 42.303 0.036 6 1 . . . . 125 L CB . 16480 1 50 . 1 1 5 5 LEU CD1 C 13 23.686 0.026 4 2 . . . . 125 L CD1 . 16480 1 51 . 1 1 5 5 LEU CD2 C 13 25.091 0.027 3 2 . . . . 125 L CD2 . 16480 1 52 . 1 1 5 5 LEU CG C 13 27.136 0.065 4 1 . . . . 125 L CG . 16480 1 53 . 1 1 5 5 LEU N N 15 125.709 0.033 20 1 . . . . 125 L N . 16480 1 54 . 1 1 6 6 THR H H 1 8.093 0.003 15 1 . . . . 126 T H . 16480 1 55 . 1 1 6 6 THR HA H 1 4.438 0.002 2 1 . . . . 126 T HA . 16480 1 56 . 1 1 6 6 THR HB H 1 4.201 0.001 3 1 . . . . 126 T HB . 16480 1 57 . 1 1 6 6 THR HG21 H 1 1.208 0.001 2 1 . . . . 126 T MG . 16480 1 58 . 1 1 6 6 THR HG22 H 1 1.208 0.001 2 1 . . . . 126 T MG . 16480 1 59 . 1 1 6 6 THR HG23 H 1 1.208 0.001 2 1 . . . . 126 T MG . 16480 1 60 . 1 1 6 6 THR CA C 13 61.588 0.090 10 1 . . . . 126 T CA . 16480 1 61 . 1 1 6 6 THR CB C 13 70.272 0.037 11 1 . . . . 126 T CB . 16480 1 62 . 1 1 6 6 THR CG2 C 13 21.564 0.111 11 1 . . . . 126 T CG2 . 16480 1 63 . 1 1 6 6 THR N N 15 114.654 0.016 15 1 . . . . 126 T N . 16480 1 64 . 1 1 7 7 CYS H H 1 8.476 0.009 10 1 . . . . 127 C H . 16480 1 65 . 1 1 7 7 CYS HA H 1 4.769 0.000 1 1 . . . . 127 C HA . 16480 1 66 . 1 1 7 7 CYS HB2 H 1 3.177 0.000 1 2 . . . . 127 C HB2 . 16480 1 67 . 1 1 7 7 CYS HB3 H 1 2.796 0.000 1 2 . . . . 127 C HB3 . 16480 1 68 . 1 1 7 7 CYS C C 13 175.219 0.000 1 1 . . . . 127 C C . 16480 1 69 . 1 1 7 7 CYS CA C 13 54.549 0.039 4 1 . . . . 127 C CA . 16480 1 70 . 1 1 7 7 CYS CB C 13 40.635 0.061 7 1 . . . . 127 C CB . 16480 1 71 . 1 1 7 7 CYS N N 15 120.081 0.036 10 1 . . . . 127 C N . 16480 1 72 . 1 1 8 8 GLY H H 1 8.359 0.011 6 1 . . . . 128 G H . 16480 1 73 . 1 1 8 8 GLY HA2 H 1 4.175 0.001 3 2 . . . . 128 G HA2 . 16480 1 74 . 1 1 8 8 GLY HA3 H 1 4.126 0.002 3 2 . . . . 128 G HA3 . 16480 1 75 . 1 1 8 8 GLY CA C 13 44.822 0.041 8 1 . . . . 128 G CA . 16480 1 76 . 1 1 8 8 GLY N N 15 108.713 0.049 6 1 . . . . 128 G N . 16480 1 77 . 1 1 9 9 PRO HA H 1 4.413 0.002 4 1 . . . . 129 P HA . 16480 1 78 . 1 1 9 9 PRO HB2 H 1 2.348 0.000 1 2 . . . . 129 P HB2 . 16480 1 79 . 1 1 9 9 PRO HB3 H 1 1.960 0.000 1 2 . . . . 129 P HB3 . 16480 1 80 . 1 1 9 9 PRO HD2 H 1 3.650 0.003 3 2 . . . . 129 P QD . 16480 1 81 . 1 1 9 9 PRO HD3 H 1 3.650 0.003 3 2 . . . . 129 P QD . 16480 1 82 . 1 1 9 9 PRO HG2 H 1 2.059 0.000 1 2 . . . . 129 P QG . 16480 1 83 . 1 1 9 9 PRO HG3 H 1 2.059 0.000 1 2 . . . . 129 P QG . 16480 1 84 . 1 1 9 9 PRO CA C 13 64.208 0.040 7 1 . . . . 129 P CA . 16480 1 85 . 1 1 9 9 PRO CB C 13 32.007 0.074 5 1 . . . . 129 P CB . 16480 1 86 . 1 1 9 9 PRO CD C 13 49.803 0.011 3 1 . . . . 129 P CD . 16480 1 87 . 1 1 9 9 PRO CG C 13 27.282 0.000 1 1 . . . . 129 P CG . 16480 1 88 . 1 1 10 10 ALA H H 1 8.620 0.013 6 1 . . . . 130 A H . 16480 1 89 . 1 1 10 10 ALA HA H 1 4.433 0.003 2 1 . . . . 130 A HA . 16480 1 90 . 1 1 10 10 ALA HB1 H 1 1.443 0.001 4 1 . . . . 130 A MB . 16480 1 91 . 1 1 10 10 ALA HB2 H 1 1.443 0.001 4 1 . . . . 130 A MB . 16480 1 92 . 1 1 10 10 ALA HB3 H 1 1.443 0.001 4 1 . . . . 130 A MB . 16480 1 93 . 1 1 10 10 ALA C C 13 177.125 0.000 1 1 . . . . 130 A C . 16480 1 94 . 1 1 10 10 ALA CA C 13 52.091 0.113 8 1 . . . . 130 A CA . 16480 1 95 . 1 1 10 10 ALA CB C 13 17.948 0.042 9 1 . . . . 130 A CB . 16480 1 96 . 1 1 10 10 ALA N N 15 120.913 0.035 6 1 . . . . 130 A N . 16480 1 97 . 1 1 11 11 SER H H 1 7.815 0.003 24 1 . . . . 131 S H . 16480 1 98 . 1 1 11 11 SER HA H 1 5.099 0.002 4 1 . . . . 131 S HA . 16480 1 99 . 1 1 11 11 SER HB2 H 1 3.669 0.000 4 2 . . . . 131 S QB . 16480 1 100 . 1 1 11 11 SER HB3 H 1 3.669 0.000 4 2 . . . . 131 S QB . 16480 1 101 . 1 1 11 11 SER C C 13 172.122 0.000 1 1 . . . . 131 S C . 16480 1 102 . 1 1 11 11 SER CA C 13 58.223 0.069 12 1 . . . . 131 S CA . 16480 1 103 . 1 1 11 11 SER CB C 13 66.114 0.026 12 1 . . . . 131 S CB . 16480 1 104 . 1 1 11 11 SER N N 15 113.945 0.035 24 1 . . . . 131 S N . 16480 1 105 . 1 1 12 12 PHE H H 1 9.571 0.004 25 1 . . . . 132 F H . 16480 1 106 . 1 1 12 12 PHE HA H 1 4.582 0.003 2 1 . . . . 132 F HA . 16480 1 107 . 1 1 12 12 PHE HB2 H 1 2.795 0.000 1 2 . . . . 132 F QB . 16480 1 108 . 1 1 12 12 PHE HB3 H 1 2.795 0.000 1 2 . . . . 132 F QB . 16480 1 109 . 1 1 12 12 PHE HD1 H 1 7.075 0.002 2 3 . . . . 132 F QD . 16480 1 110 . 1 1 12 12 PHE HD2 H 1 7.075 0.002 2 3 . . . . 132 F QD . 16480 1 111 . 1 1 12 12 PHE HE1 H 1 7.191 0.000 1 3 . . . . 132 F QE . 16480 1 112 . 1 1 12 12 PHE HE2 H 1 7.191 0.000 1 3 . . . . 132 F QE . 16480 1 113 . 1 1 12 12 PHE HZ H 1 7.163 0.035 2 1 . . . . 132 F HZ . 16480 1 114 . 1 1 12 12 PHE C C 13 172.915 0.000 1 1 . . . . 132 F C . 16480 1 115 . 1 1 12 12 PHE CA C 13 56.769 0.050 8 1 . . . . 132 F CA . 16480 1 116 . 1 1 12 12 PHE CB C 13 41.700 0.049 9 1 . . . . 132 F CB . 16480 1 117 . 1 1 12 12 PHE CD1 C 13 132.035 0.083 4 3 . . . . 132 F CD1 . 16480 1 118 . 1 1 12 12 PHE CE1 C 13 131.158 0.324 5 3 . . . . 132 F CE1 . 16480 1 119 . 1 1 12 12 PHE CZ C 13 130.429 0.509 2 1 . . . . 132 F CZ . 16480 1 120 . 1 1 12 12 PHE N N 15 124.847 0.019 25 1 . . . . 132 F N . 16480 1 121 . 1 1 13 13 GLN H H 1 8.152 0.002 20 1 . . . . 133 Q H . 16480 1 122 . 1 1 13 13 GLN HA H 1 4.746 0.000 1 1 . . . . 133 Q HA . 16480 1 123 . 1 1 13 13 GLN HB2 H 1 1.880 0.000 1 2 . . . . 133 Q HB2 . 16480 1 124 . 1 1 13 13 GLN HB3 H 1 1.556 0.000 1 2 . . . . 133 Q HB3 . 16480 1 125 . 1 1 13 13 GLN HE21 H 1 7.451 0.003 23 2 . . . . 133 Q HE21 . 16480 1 126 . 1 1 13 13 GLN HE22 H 1 6.784 0.006 31 2 . . . . 133 Q HE22 . 16480 1 127 . 1 1 13 13 GLN HG2 H 1 2.339 0.000 1 2 . . . . 133 Q HG2 . 16480 1 128 . 1 1 13 13 GLN HG3 H 1 2.080 0.000 1 2 . . . . 133 Q HG3 . 16480 1 129 . 1 1 13 13 GLN C C 13 174.810 0.000 1 1 . . . . 133 Q C . 16480 1 130 . 1 1 13 13 GLN CA C 13 54.919 0.083 13 1 . . . . 133 Q CA . 16480 1 131 . 1 1 13 13 GLN CB C 13 29.470 0.042 18 1 . . . . 133 Q CB . 16480 1 132 . 1 1 13 13 GLN CG C 13 33.769 0.044 14 1 . . . . 133 Q CG . 16480 1 133 . 1 1 13 13 GLN N N 15 127.452 0.041 20 1 . . . . 133 Q N . 16480 1 134 . 1 1 13 13 GLN NE2 N 15 111.436 0.056 54 1 . . . . 133 Q NE2 . 16480 1 135 . 1 1 14 14 CYS H H 1 9.099 0.005 23 1 . . . . 134 C H . 16480 1 136 . 1 1 14 14 CYS HA H 1 4.398 0.000 1 1 . . . . 134 C HA . 16480 1 137 . 1 1 14 14 CYS HB2 H 1 3.312 0.002 2 2 . . . . 134 C HB2 . 16480 1 138 . 1 1 14 14 CYS HB3 H 1 3.116 0.000 1 2 . . . . 134 C HB3 . 16480 1 139 . 1 1 14 14 CYS C C 13 176.071 0.000 1 1 . . . . 134 C C . 16480 1 140 . 1 1 14 14 CYS CA C 13 55.264 0.097 6 1 . . . . 134 C CA . 16480 1 141 . 1 1 14 14 CYS CB C 13 40.264 0.053 13 1 . . . . 134 C CB . 16480 1 142 . 1 1 14 14 CYS N N 15 127.042 0.029 23 1 . . . . 134 C N . 16480 1 143 . 1 1 15 15 ASN H H 1 9.593 0.006 15 1 . . . . 135 N H . 16480 1 144 . 1 1 15 15 ASN HA H 1 4.329 0.000 1 1 . . . . 135 N HA . 16480 1 145 . 1 1 15 15 ASN HB2 H 1 2.976 0.000 1 2 . . . . 135 N HB2 . 16480 1 146 . 1 1 15 15 ASN HB3 H 1 2.702 0.002 4 2 . . . . 135 N HB3 . 16480 1 147 . 1 1 15 15 ASN HD21 H 1 8.158 0.007 6 2 . . . . 135 N HD21 . 16480 1 148 . 1 1 15 15 ASN HD22 H 1 7.119 0.006 8 2 . . . . 135 N HD22 . 16480 1 149 . 1 1 15 15 ASN C C 13 176.386 0.000 1 1 . . . . 135 N C . 16480 1 150 . 1 1 15 15 ASN CA C 13 57.342 0.040 8 1 . . . . 135 N CA . 16480 1 151 . 1 1 15 15 ASN CB C 13 38.034 0.047 14 1 . . . . 135 N CB . 16480 1 152 . 1 1 15 15 ASN N N 15 125.659 0.032 15 1 . . . . 135 N N . 16480 1 153 . 1 1 15 15 ASN ND2 N 15 114.263 0.027 10 1 . . . . 135 N ND2 . 16480 1 154 . 1 1 16 16 SER H H 1 7.946 0.012 10 1 . . . . 136 S H . 16480 1 155 . 1 1 16 16 SER HA H 1 4.315 0.002 3 1 . . . . 136 S HA . 16480 1 156 . 1 1 16 16 SER HB2 H 1 4.158 0.003 3 2 . . . . 136 S HB2 . 16480 1 157 . 1 1 16 16 SER HB3 H 1 3.852 0.000 1 2 . . . . 136 S HB3 . 16480 1 158 . 1 1 16 16 SER C C 13 174.948 0.000 1 1 . . . . 136 S C . 16480 1 159 . 1 1 16 16 SER CA C 13 59.447 0.056 10 1 . . . . 136 S CA . 16480 1 160 . 1 1 16 16 SER CB C 13 63.758 0.056 8 1 . . . . 136 S CB . 16480 1 161 . 1 1 16 16 SER N N 15 112.239 0.051 10 1 . . . . 136 S N . 16480 1 162 . 1 1 17 17 SER H H 1 8.027 0.003 17 1 . . . . 137 S H . 16480 1 163 . 1 1 17 17 SER HA H 1 4.086 0.000 1 1 . . . . 137 S HA . 16480 1 164 . 1 1 17 17 SER HB2 H 1 4.285 0.000 1 2 . . . . 137 S QB . 16480 1 165 . 1 1 17 17 SER HB3 H 1 4.285 0.000 1 2 . . . . 137 S QB . 16480 1 166 . 1 1 17 17 SER C C 13 173.948 0.000 1 1 . . . . 137 S C . 16480 1 167 . 1 1 17 17 SER CA C 13 62.403 0.023 3 1 . . . . 137 S CA . 16480 1 168 . 1 1 17 17 SER CB C 13 62.541 0.044 11 1 . . . . 137 S CB . 16480 1 169 . 1 1 17 17 SER N N 15 113.717 0.019 17 1 . . . . 137 S N . 16480 1 170 . 1 1 18 18 THR H H 1 7.441 0.002 14 1 . . . . 138 T H . 16480 1 171 . 1 1 18 18 THR HA H 1 4.259 0.000 1 1 . . . . 138 T HA . 16480 1 172 . 1 1 18 18 THR HB H 1 4.179 0.003 3 1 . . . . 138 T HB . 16480 1 173 . 1 1 18 18 THR HG21 H 1 1.299 0.001 4 1 . . . . 138 T MG . 16480 1 174 . 1 1 18 18 THR HG22 H 1 1.299 0.001 4 1 . . . . 138 T MG . 16480 1 175 . 1 1 18 18 THR HG23 H 1 1.299 0.001 4 1 . . . . 138 T MG . 16480 1 176 . 1 1 18 18 THR C C 13 172.584 0.000 1 1 . . . . 138 T C . 16480 1 177 . 1 1 18 18 THR CA C 13 63.093 0.043 7 1 . . . . 138 T CA . 16480 1 178 . 1 1 18 18 THR CB C 13 69.747 0.030 11 1 . . . . 138 T CB . 16480 1 179 . 1 1 18 18 THR CG2 C 13 22.755 0.030 9 1 . . . . 138 T CG2 . 16480 1 180 . 1 1 18 18 THR N N 15 116.536 0.018 14 1 . . . . 138 T N . 16480 1 181 . 1 1 19 19 CYS H H 1 8.673 0.002 19 1 . . . . 139 C H . 16480 1 182 . 1 1 19 19 CYS HA H 1 5.534 0.003 2 1 . . . . 139 C HA . 16480 1 183 . 1 1 19 19 CYS HB2 H 1 3.109 0.002 3 2 . . . . 139 C HB2 . 16480 1 184 . 1 1 19 19 CYS HB3 H 1 2.838 0.004 4 2 . . . . 139 C HB3 . 16480 1 185 . 1 1 19 19 CYS C C 13 174.446 0.000 1 1 . . . . 139 C C . 16480 1 186 . 1 1 19 19 CYS CA C 13 54.529 0.045 9 1 . . . . 139 C CA . 16480 1 187 . 1 1 19 19 CYS CB C 13 44.013 0.054 16 1 . . . . 139 C CB . 16480 1 188 . 1 1 19 19 CYS N N 15 120.841 0.034 19 1 . . . . 139 C N . 16480 1 189 . 1 1 20 20 ILE H H 1 9.013 0.005 25 1 . . . . 140 I H . 16480 1 190 . 1 1 20 20 ILE HA H 1 4.816 0.000 1 1 . . . . 140 I HA . 16480 1 191 . 1 1 20 20 ILE HB H 1 1.971 0.001 4 1 . . . . 140 I HB . 16480 1 192 . 1 1 20 20 ILE HD11 H 1 0.904 0.001 4 1 . . . . 140 I MD . 16480 1 193 . 1 1 20 20 ILE HD12 H 1 0.904 0.001 4 1 . . . . 140 I MD . 16480 1 194 . 1 1 20 20 ILE HD13 H 1 0.904 0.001 4 1 . . . . 140 I MD . 16480 1 195 . 1 1 20 20 ILE HG12 H 1 1.563 0.000 1 2 . . . . 140 I HG12 . 16480 1 196 . 1 1 20 20 ILE HG13 H 1 1.285 0.000 1 2 . . . . 140 I HG13 . 16480 1 197 . 1 1 20 20 ILE HG21 H 1 0.985 0.001 4 1 . . . . 140 I MG . 16480 1 198 . 1 1 20 20 ILE HG22 H 1 0.985 0.001 4 1 . . . . 140 I MG . 16480 1 199 . 1 1 20 20 ILE HG23 H 1 0.985 0.001 4 1 . . . . 140 I MG . 16480 1 200 . 1 1 20 20 ILE CA C 13 58.778 0.059 3 1 . . . . 140 I CA . 16480 1 201 . 1 1 20 20 ILE CB C 13 40.261 0.078 8 1 . . . . 140 I CB . 16480 1 202 . 1 1 20 20 ILE CD1 C 13 15.986 0.021 12 1 . . . . 140 I CD1 . 16480 1 203 . 1 1 20 20 ILE CG1 C 13 25.678 0.031 7 1 . . . . 140 I CG1 . 16480 1 204 . 1 1 20 20 ILE CG2 C 13 17.421 0.110 10 1 . . . . 140 I CG2 . 16480 1 205 . 1 1 20 20 ILE N N 15 116.453 0.044 25 1 . . . . 140 I N . 16480 1 206 . 1 1 21 21 PRO HA H 1 4.248 0.002 2 1 . . . . 141 P HA . 16480 1 207 . 1 1 21 21 PRO HB2 H 1 2.041 0.000 1 2 . . . . 141 P HB2 . 16480 1 208 . 1 1 21 21 PRO HB3 H 1 0.716 0.001 4 2 . . . . 141 P HB3 . 16480 1 209 . 1 1 21 21 PRO HD2 H 1 3.099 0.002 4 2 . . . . 141 P HD2 . 16480 1 210 . 1 1 21 21 PRO HD3 H 1 2.040 0.003 4 2 . . . . 141 P HD3 . 16480 1 211 . 1 1 21 21 PRO HG2 H 1 1.311 0.002 3 2 . . . . 141 P HG2 . 16480 1 212 . 1 1 21 21 PRO HG3 H 1 0.602 0.002 4 2 . . . . 141 P HG3 . 16480 1 213 . 1 1 21 21 PRO C C 13 177.852 0.000 1 1 . . . . 141 P C . 16480 1 214 . 1 1 21 21 PRO CA C 13 63.556 0.055 9 1 . . . . 141 P CA . 16480 1 215 . 1 1 21 21 PRO CB C 13 31.531 0.022 14 1 . . . . 141 P CB . 16480 1 216 . 1 1 21 21 PRO CD C 13 49.682 0.032 13 1 . . . . 141 P CD . 16480 1 217 . 1 1 21 21 PRO CG C 13 27.692 0.023 9 1 . . . . 141 P CG . 16480 1 218 . 1 1 22 22 GLN H H 1 8.412 0.003 24 1 . . . . 142 Q H . 16480 1 219 . 1 1 22 22 GLN HA H 1 3.900 0.002 3 1 . . . . 142 Q HA . 16480 1 220 . 1 1 22 22 GLN HB2 H 1 1.962 0.001 2 2 . . . . 142 Q HB2 . 16480 1 221 . 1 1 22 22 GLN HB3 H 1 1.817 0.000 1 2 . . . . 142 Q HB3 . 16480 1 222 . 1 1 22 22 GLN HE21 H 1 7.374 0.002 7 2 . . . . 142 Q HE21 . 16480 1 223 . 1 1 22 22 GLN HE22 H 1 6.762 0.003 6 2 . . . . 142 Q HE22 . 16480 1 224 . 1 1 22 22 GLN HG2 H 1 2.375 0.000 2 2 . . . . 142 Q HG2 . 16480 1 225 . 1 1 22 22 GLN HG3 H 1 2.306 0.002 2 2 . . . . 142 Q HG3 . 16480 1 226 . 1 1 22 22 GLN C C 13 178.178 0.000 1 1 . . . . 142 Q C . 16480 1 227 . 1 1 22 22 GLN CA C 13 59.377 0.043 12 1 . . . . 142 Q CA . 16480 1 228 . 1 1 22 22 GLN CB C 13 27.604 0.056 15 1 . . . . 142 Q CB . 16480 1 229 . 1 1 22 22 GLN CG C 13 33.222 0.085 13 1 . . . . 142 Q CG . 16480 1 230 . 1 1 22 22 GLN N N 15 123.773 0.013 24 1 . . . . 142 Q N . 16480 1 231 . 1 1 22 22 GLN NE2 N 15 109.630 0.019 9 1 . . . . 142 Q NE2 . 16480 1 232 . 1 1 23 23 LEU H H 1 8.058 0.002 24 1 . . . . 143 L H . 16480 1 233 . 1 1 23 23 LEU HA H 1 4.264 0.001 2 1 . . . . 143 L HA . 16480 1 234 . 1 1 23 23 LEU HB2 H 1 1.667 0.000 1 2 . . . . 143 L QB . 16480 1 235 . 1 1 23 23 LEU HB3 H 1 1.667 0.000 1 2 . . . . 143 L QB . 16480 1 236 . 1 1 23 23 LEU HD11 H 1 0.999 0.002 4 2 . . . . 143 L MD1 . 16480 1 237 . 1 1 23 23 LEU HD12 H 1 0.999 0.002 4 2 . . . . 143 L MD1 . 16480 1 238 . 1 1 23 23 LEU HD13 H 1 0.999 0.002 4 2 . . . . 143 L MD1 . 16480 1 239 . 1 1 23 23 LEU HD21 H 1 1.036 0.000 2 2 . . . . 143 L MD2 . 16480 1 240 . 1 1 23 23 LEU HD22 H 1 1.036 0.000 2 2 . . . . 143 L MD2 . 16480 1 241 . 1 1 23 23 LEU HD23 H 1 1.036 0.000 2 2 . . . . 143 L MD2 . 16480 1 242 . 1 1 23 23 LEU HG H 1 1.815 0.001 2 1 . . . . 143 L HG . 16480 1 243 . 1 1 23 23 LEU C C 13 177.239 0.000 1 1 . . . . 143 L C . 16480 1 244 . 1 1 23 23 LEU CA C 13 56.770 0.070 8 1 . . . . 143 L CA . 16480 1 245 . 1 1 23 23 LEU CB C 13 42.143 0.039 9 1 . . . . 143 L CB . 16480 1 246 . 1 1 23 23 LEU CD1 C 13 23.981 0.063 7 2 . . . . 143 L CD1 . 16480 1 247 . 1 1 23 23 LEU CD2 C 13 24.669 0.013 5 2 . . . . 143 L CD2 . 16480 1 248 . 1 1 23 23 LEU CG C 13 27.348 0.099 4 1 . . . . 143 L CG . 16480 1 249 . 1 1 23 23 LEU N N 15 116.525 0.029 24 1 . . . . 143 L N . 16480 1 250 . 1 1 24 24 TRP H H 1 7.789 0.004 28 1 . . . . 144 W H . 16480 1 251 . 1 1 24 24 TRP HA H 1 4.999 0.005 2 1 . . . . 144 W HA . 16480 1 252 . 1 1 24 24 TRP HB2 H 1 3.802 0.001 3 2 . . . . 144 W HB2 . 16480 1 253 . 1 1 24 24 TRP HB3 H 1 3.160 0.001 3 2 . . . . 144 W HB3 . 16480 1 254 . 1 1 24 24 TRP HD1 H 1 6.793 0.003 2 1 . . . . 144 W HD1 . 16480 1 255 . 1 1 24 24 TRP HE1 H 1 10.116 0.006 9 1 . . . . 144 W HE1 . 16480 1 256 . 1 1 24 24 TRP HE3 H 1 7.314 0.005 2 1 . . . . 144 W HE3 . 16480 1 257 . 1 1 24 24 TRP HH2 H 1 7.312 0.000 1 1 . . . . 144 W HH2 . 16480 1 258 . 1 1 24 24 TRP HZ2 H 1 7.513 0.006 2 1 . . . . 144 W HZ2 . 16480 1 259 . 1 1 24 24 TRP HZ3 H 1 7.253 0.003 2 1 . . . . 144 W HZ3 . 16480 1 260 . 1 1 24 24 TRP C C 13 177.129 0.000 1 1 . . . . 144 W C . 16480 1 261 . 1 1 24 24 TRP CA C 13 54.584 0.103 10 1 . . . . 144 W CA . 16480 1 262 . 1 1 24 24 TRP CB C 13 28.980 0.061 13 1 . . . . 144 W CB . 16480 1 263 . 1 1 24 24 TRP CD1 C 13 123.358 0.115 4 1 . . . . 144 W CD1 . 16480 1 264 . 1 1 24 24 TRP CE3 C 13 121.295 0.050 2 1 . . . . 144 W CE3 . 16480 1 265 . 1 1 24 24 TRP CH2 C 13 125.174 0.028 2 1 . . . . 144 W CH2 . 16480 1 266 . 1 1 24 24 TRP CZ2 C 13 114.759 0.032 3 1 . . . . 144 W CZ2 . 16480 1 267 . 1 1 24 24 TRP CZ3 C 13 121.416 0.053 2 1 . . . . 144 W CZ3 . 16480 1 268 . 1 1 24 24 TRP N N 15 115.891 0.026 28 1 . . . . 144 W N . 16480 1 269 . 1 1 24 24 TRP NE1 N 15 126.459 0.047 9 1 . . . . 144 W NE1 . 16480 1 270 . 1 1 25 25 ALA H H 1 8.071 0.005 24 1 . . . . 145 A H . 16480 1 271 . 1 1 25 25 ALA HA H 1 3.993 0.002 4 1 . . . . 145 A HA . 16480 1 272 . 1 1 25 25 ALA HB1 H 1 0.900 0.001 4 1 . . . . 145 A MB . 16480 1 273 . 1 1 25 25 ALA HB2 H 1 0.900 0.001 4 1 . . . . 145 A MB . 16480 1 274 . 1 1 25 25 ALA HB3 H 1 0.900 0.001 4 1 . . . . 145 A MB . 16480 1 275 . 1 1 25 25 ALA C C 13 175.324 0.000 1 1 . . . . 145 A C . 16480 1 276 . 1 1 25 25 ALA CA C 13 52.883 0.042 12 1 . . . . 145 A CA . 16480 1 277 . 1 1 25 25 ALA CB C 13 18.058 0.020 15 1 . . . . 145 A CB . 16480 1 278 . 1 1 25 25 ALA N N 15 127.058 0.024 24 1 . . . . 145 A N . 16480 1 279 . 1 1 26 26 CYS H H 1 8.993 0.003 19 1 . . . . 146 C H . 16480 1 280 . 1 1 26 26 CYS HA H 1 4.738 0.000 1 1 . . . . 146 C HA . 16480 1 281 . 1 1 26 26 CYS HB2 H 1 3.160 0.001 2 2 . . . . 146 C HB2 . 16480 1 282 . 1 1 26 26 CYS HB3 H 1 3.072 0.000 1 2 . . . . 146 C HB3 . 16480 1 283 . 1 1 26 26 CYS C C 13 175.481 0.000 1 1 . . . . 146 C C . 16480 1 284 . 1 1 26 26 CYS CA C 13 55.553 0.036 8 1 . . . . 146 C CA . 16480 1 285 . 1 1 26 26 CYS CB C 13 37.011 0.046 10 1 . . . . 146 C CB . 16480 1 286 . 1 1 26 26 CYS N N 15 120.401 0.019 19 1 . . . . 146 C N . 16480 1 287 . 1 1 27 27 ASP H H 1 9.837 0.004 19 1 . . . . 147 D H . 16480 1 288 . 1 1 27 27 ASP HB2 H 1 3.056 0.000 1 2 . . . . 147 D HB2 . 16480 1 289 . 1 1 27 27 ASP HB3 H 1 2.377 0.002 4 2 . . . . 147 D HB3 . 16480 1 290 . 1 1 27 27 ASP C C 13 177.239 0.000 1 1 . . . . 147 D C . 16480 1 291 . 1 1 27 27 ASP CA C 13 52.441 0.057 7 1 . . . . 147 D CA . 16480 1 292 . 1 1 27 27 ASP CB C 13 41.253 0.045 13 1 . . . . 147 D CB . 16480 1 293 . 1 1 27 27 ASP N N 15 122.041 0.022 19 1 . . . . 147 D N . 16480 1 294 . 1 1 28 28 ASN H H 1 9.584 0.005 20 1 . . . . 148 N H . 16480 1 295 . 1 1 28 28 ASN HA H 1 4.141 0.002 4 1 . . . . 148 N HA . 16480 1 296 . 1 1 28 28 ASN HB2 H 1 3.067 0.001 2 2 . . . . 148 N QB . 16480 1 297 . 1 1 28 28 ASN HB3 H 1 3.067 0.001 2 2 . . . . 148 N QB . 16480 1 298 . 1 1 28 28 ASN HD21 H 1 7.510 0.002 5 2 . . . . 148 N HD21 . 16480 1 299 . 1 1 28 28 ASN HD22 H 1 6.817 0.003 5 2 . . . . 148 N HD22 . 16480 1 300 . 1 1 28 28 ASN C C 13 174.024 0.000 1 1 . . . . 148 N C . 16480 1 301 . 1 1 28 28 ASN CA C 13 55.534 0.029 12 1 . . . . 148 N CA . 16480 1 302 . 1 1 28 28 ASN CB C 13 37.704 0.025 13 1 . . . . 148 N CB . 16480 1 303 . 1 1 28 28 ASN N N 15 114.742 0.024 20 1 . . . . 148 N N . 16480 1 304 . 1 1 28 28 ASN ND2 N 15 112.304 0.003 6 1 . . . . 148 N ND2 . 16480 1 305 . 1 1 29 29 ASP H H 1 7.368 0.003 24 1 . . . . 149 D H . 16480 1 306 . 1 1 29 29 ASP HA H 1 5.187 0.003 4 1 . . . . 149 D HA . 16480 1 307 . 1 1 29 29 ASP HB2 H 1 2.713 0.002 4 2 . . . . 149 D HB2 . 16480 1 308 . 1 1 29 29 ASP HB3 H 1 2.444 0.002 2 2 . . . . 149 D HB3 . 16480 1 309 . 1 1 29 29 ASP CA C 13 51.220 0.133 7 1 . . . . 149 D CA . 16480 1 310 . 1 1 29 29 ASP CB C 13 42.884 0.030 10 1 . . . . 149 D CB . 16480 1 311 . 1 1 29 29 ASP N N 15 117.271 0.020 24 1 . . . . 149 D N . 16480 1 312 . 1 1 30 30 PRO HA H 1 4.562 0.003 2 1 . . . . 150 P HA . 16480 1 313 . 1 1 30 30 PRO HB2 H 1 2.229 0.001 2 2 . . . . 150 P HB2 . 16480 1 314 . 1 1 30 30 PRO HB3 H 1 2.107 0.003 2 2 . . . . 150 P HB3 . 16480 1 315 . 1 1 30 30 PRO HD2 H 1 3.967 0.003 2 2 . . . . 150 P HD2 . 16480 1 316 . 1 1 30 30 PRO HD3 H 1 3.823 0.000 1 2 . . . . 150 P HD3 . 16480 1 317 . 1 1 30 30 PRO HG2 H 1 2.397 0.003 4 2 . . . . 150 P HG2 . 16480 1 318 . 1 1 30 30 PRO HG3 H 1 2.114 0.000 1 2 . . . . 150 P HG3 . 16480 1 319 . 1 1 30 30 PRO C C 13 174.762 0.000 1 1 . . . . 150 P C . 16480 1 320 . 1 1 30 30 PRO CA C 13 63.866 0.040 10 1 . . . . 150 P CA . 16480 1 321 . 1 1 30 30 PRO CB C 13 31.256 0.045 12 1 . . . . 150 P CB . 16480 1 322 . 1 1 30 30 PRO CD C 13 50.620 0.042 6 1 . . . . 150 P CD . 16480 1 323 . 1 1 30 30 PRO CG C 13 27.843 0.038 10 1 . . . . 150 P CG . 16480 1 324 . 1 1 31 31 ASP H H 1 10.466 0.003 26 1 . . . . 151 D H . 16480 1 325 . 1 1 31 31 ASP HA H 1 4.894 0.000 1 1 . . . . 151 D HA . 16480 1 326 . 1 1 31 31 ASP HB2 H 1 2.904 0.000 1 2 . . . . 151 D HB2 . 16480 1 327 . 1 1 31 31 ASP HB3 H 1 2.757 0.000 1 2 . . . . 151 D HB3 . 16480 1 328 . 1 1 31 31 ASP C C 13 177.993 0.000 1 1 . . . . 151 D C . 16480 1 329 . 1 1 31 31 ASP CA C 13 56.285 0.041 5 1 . . . . 151 D CA . 16480 1 330 . 1 1 31 31 ASP CB C 13 45.226 0.029 8 1 . . . . 151 D CB . 16480 1 331 . 1 1 31 31 ASP N N 15 128.588 0.029 26 1 . . . . 151 D N . 16480 1 332 . 1 1 32 32 CYS H H 1 8.629 0.002 22 1 . . . . 152 C H . 16480 1 333 . 1 1 32 32 CYS HA H 1 4.605 0.000 1 1 . . . . 152 C HA . 16480 1 334 . 1 1 32 32 CYS HB2 H 1 3.558 0.002 4 2 . . . . 152 C HB2 . 16480 1 335 . 1 1 32 32 CYS HB3 H 1 3.035 0.000 1 2 . . . . 152 C HB3 . 16480 1 336 . 1 1 32 32 CYS CA C 13 56.027 0.059 5 1 . . . . 152 C CA . 16480 1 337 . 1 1 32 32 CYS CB C 13 42.347 0.062 14 1 . . . . 152 C CB . 16480 1 338 . 1 1 32 32 CYS N N 15 119.196 0.028 22 1 . . . . 152 C N . 16480 1 339 . 1 1 33 33 GLU HA H 1 4.197 0.001 4 1 . . . . 153 E HA . 16480 1 340 . 1 1 33 33 GLU HB2 H 1 2.211 0.000 1 2 . . . . 153 E HB2 . 16480 1 341 . 1 1 33 33 GLU HB3 H 1 2.171 0.000 1 2 . . . . 153 E HB3 . 16480 1 342 . 1 1 33 33 GLU HG2 H 1 2.498 0.001 2 2 . . . . 153 E HG2 . 16480 1 343 . 1 1 33 33 GLU HG3 H 1 2.435 0.000 2 2 . . . . 153 E HG3 . 16480 1 344 . 1 1 33 33 GLU C C 13 176.414 0.000 1 1 . . . . 153 E C . 16480 1 345 . 1 1 33 33 GLU CA C 13 59.941 0.032 9 1 . . . . 153 E CA . 16480 1 346 . 1 1 33 33 GLU CB C 13 28.648 0.106 7 1 . . . . 153 E CB . 16480 1 347 . 1 1 33 33 GLU CG C 13 36.118 0.023 6 1 . . . . 153 E CG . 16480 1 348 . 1 1 34 34 ASP H H 1 7.884 0.007 19 1 . . . . 154 D H . 16480 1 349 . 1 1 34 34 ASP HB2 H 1 3.375 0.002 2 2 . . . . 154 D HB2 . 16480 1 350 . 1 1 34 34 ASP HB3 H 1 2.754 0.000 1 2 . . . . 154 D HB3 . 16480 1 351 . 1 1 34 34 ASP C C 13 177.406 0.000 1 1 . . . . 154 D C . 16480 1 352 . 1 1 34 34 ASP CA C 13 52.587 0.060 7 1 . . . . 154 D CA . 16480 1 353 . 1 1 34 34 ASP CB C 13 41.036 0.067 11 1 . . . . 154 D CB . 16480 1 354 . 1 1 34 34 ASP N N 15 114.304 0.034 19 1 . . . . 154 D N . 16480 1 355 . 1 1 35 35 GLY H H 1 7.957 0.003 21 1 . . . . 155 G H . 16480 1 356 . 1 1 35 35 GLY HA2 H 1 4.298 0.002 3 2 . . . . 155 G HA2 . 16480 1 357 . 1 1 35 35 GLY HA3 H 1 3.593 0.000 1 2 . . . . 155 G HA3 . 16480 1 358 . 1 1 35 35 GLY C C 13 176.210 0.000 1 1 . . . . 155 G C . 16480 1 359 . 1 1 35 35 GLY CA C 13 46.059 0.070 15 1 . . . . 155 G CA . 16480 1 360 . 1 1 35 35 GLY N N 15 105.497 0.023 21 1 . . . . 155 G N . 16480 1 361 . 1 1 36 36 SER H H 1 8.262 0.004 16 1 . . . . 156 S H . 16480 1 362 . 1 1 36 36 SER HA H 1 1.676 0.001 4 1 . . . . 156 S HA . 16480 1 363 . 1 1 36 36 SER HB2 H 1 2.997 0.003 4 2 . . . . 156 S HB2 . 16480 1 364 . 1 1 36 36 SER HB3 H 1 2.198 0.004 4 2 . . . . 156 S HB3 . 16480 1 365 . 1 1 36 36 SER C C 13 174.424 0.000 1 1 . . . . 156 S C . 16480 1 366 . 1 1 36 36 SER CA C 13 61.078 0.048 8 1 . . . . 156 S CA . 16480 1 367 . 1 1 36 36 SER CB C 13 61.196 0.020 11 1 . . . . 156 S CB . 16480 1 368 . 1 1 36 36 SER N N 15 115.477 0.049 16 1 . . . . 156 S N . 16480 1 369 . 1 1 37 37 ASP H H 1 9.072 0.004 22 1 . . . . 157 D H . 16480 1 370 . 1 1 37 37 ASP HA H 1 4.223 0.002 4 1 . . . . 157 D HA . 16480 1 371 . 1 1 37 37 ASP HB2 H 1 2.644 0.000 1 2 . . . . 157 D HB2 . 16480 1 372 . 1 1 37 37 ASP HB3 H 1 2.197 0.003 4 2 . . . . 157 D HB3 . 16480 1 373 . 1 1 37 37 ASP C C 13 173.652 0.000 1 1 . . . . 157 D C . 16480 1 374 . 1 1 37 37 ASP CA C 13 54.268 0.045 10 1 . . . . 157 D CA . 16480 1 375 . 1 1 37 37 ASP CB C 13 40.196 0.049 18 1 . . . . 157 D CB . 16480 1 376 . 1 1 37 37 ASP N N 15 114.793 0.025 22 1 . . . . 157 D N . 16480 1 377 . 1 1 38 38 GLU H H 1 7.656 0.003 23 1 . . . . 158 E H . 16480 1 378 . 1 1 38 38 GLU HA H 1 5.032 0.003 3 1 . . . . 158 E HA . 16480 1 379 . 1 1 38 38 GLU HB2 H 1 2.579 0.000 1 2 . . . . 158 E HB2 . 16480 1 380 . 1 1 38 38 GLU HB3 H 1 1.526 0.000 1 2 . . . . 158 E HB3 . 16480 1 381 . 1 1 38 38 GLU HG2 H 1 1.923 0.006 4 2 . . . . 158 E HG2 . 16480 1 382 . 1 1 38 38 GLU HG3 H 1 1.804 0.001 4 2 . . . . 158 E HG3 . 16480 1 383 . 1 1 38 38 GLU C C 13 177.812 0.000 1 1 . . . . 158 E C . 16480 1 384 . 1 1 38 38 GLU CA C 13 53.301 0.137 10 1 . . . . 158 E CA . 16480 1 385 . 1 1 38 38 GLU CB C 13 29.678 0.093 11 1 . . . . 158 E CB . 16480 1 386 . 1 1 38 38 GLU CG C 13 34.949 0.076 18 1 . . . . 158 E CG . 16480 1 387 . 1 1 38 38 GLU N N 15 112.918 0.033 23 1 . . . . 158 E N . 16480 1 388 . 1 1 39 39 TRP H H 1 7.261 0.003 21 1 . . . . 159 W H . 16480 1 389 . 1 1 39 39 TRP HA H 1 5.238 0.002 4 1 . . . . 159 W HA . 16480 1 390 . 1 1 39 39 TRP HB2 H 1 3.541 0.002 3 2 . . . . 159 W HB2 . 16480 1 391 . 1 1 39 39 TRP HB3 H 1 3.265 0.001 3 2 . . . . 159 W HB3 . 16480 1 392 . 1 1 39 39 TRP HD1 H 1 7.122 0.002 2 1 . . . . 159 W HD1 . 16480 1 393 . 1 1 39 39 TRP HE1 H 1 10.025 0.002 9 1 . . . . 159 W HE1 . 16480 1 394 . 1 1 39 39 TRP HE3 H 1 7.544 0.002 2 1 . . . . 159 W HE3 . 16480 1 395 . 1 1 39 39 TRP HH2 H 1 7.325 0.000 1 1 . . . . 159 W HH2 . 16480 1 396 . 1 1 39 39 TRP HZ2 H 1 7.638 0.002 2 1 . . . . 159 W HZ2 . 16480 1 397 . 1 1 39 39 TRP HZ3 H 1 7.201 0.001 2 1 . . . . 159 W HZ3 . 16480 1 398 . 1 1 39 39 TRP CA C 13 53.360 0.098 8 1 . . . . 159 W CA . 16480 1 399 . 1 1 39 39 TRP CB C 13 28.460 0.061 11 1 . . . . 159 W CB . 16480 1 400 . 1 1 39 39 TRP CD1 C 13 125.264 0.040 6 1 . . . . 159 W CD1 . 16480 1 401 . 1 1 39 39 TRP CE3 C 13 120.792 0.016 2 1 . . . . 159 W CE3 . 16480 1 402 . 1 1 39 39 TRP CH2 C 13 124.959 0.008 3 1 . . . . 159 W CH2 . 16480 1 403 . 1 1 39 39 TRP CZ2 C 13 115.215 0.038 4 1 . . . . 159 W CZ2 . 16480 1 404 . 1 1 39 39 TRP CZ3 C 13 122.224 0.035 3 1 . . . . 159 W CZ3 . 16480 1 405 . 1 1 39 39 TRP N N 15 123.040 0.024 21 1 . . . . 159 W N . 16480 1 406 . 1 1 39 39 TRP NE1 N 15 127.115 0.019 9 1 . . . . 159 W NE1 . 16480 1 407 . 1 1 40 40 PRO HA H 1 4.341 0.001 4 1 . . . . 160 P HA . 16480 1 408 . 1 1 40 40 PRO HB2 H 1 2.418 0.001 4 2 . . . . 160 P HB2 . 16480 1 409 . 1 1 40 40 PRO HB3 H 1 2.038 0.000 1 2 . . . . 160 P HB3 . 16480 1 410 . 1 1 40 40 PRO HD2 H 1 4.239 0.002 4 2 . . . . 160 P HD2 . 16480 1 411 . 1 1 40 40 PRO HD3 H 1 3.971 0.003 2 2 . . . . 160 P HD3 . 16480 1 412 . 1 1 40 40 PRO HG2 H 1 2.237 0.000 1 2 . . . . 160 P HG2 . 16480 1 413 . 1 1 40 40 PRO HG3 H 1 2.171 0.000 1 2 . . . . 160 P HG3 . 16480 1 414 . 1 1 40 40 PRO CA C 13 65.901 0.036 9 1 . . . . 160 P CA . 16480 1 415 . 1 1 40 40 PRO CB C 13 32.021 0.054 9 1 . . . . 160 P CB . 16480 1 416 . 1 1 40 40 PRO CD C 13 51.055 0.035 9 1 . . . . 160 P CD . 16480 1 417 . 1 1 40 40 PRO CG C 13 27.809 0.000 2 1 . . . . 160 P CG . 16480 1 418 . 1 1 41 41 GLN H H 1 9.206 0.002 8 1 . . . . 161 Q H . 16480 1 419 . 1 1 41 41 GLN HA H 1 4.221 0.002 2 1 . . . . 161 Q HA . 16480 1 420 . 1 1 41 41 GLN HB2 H 1 2.211 0.000 1 2 . . . . 161 Q QB . 16480 1 421 . 1 1 41 41 GLN HB3 H 1 2.211 0.000 1 2 . . . . 161 Q QB . 16480 1 422 . 1 1 41 41 GLN HE21 H 1 7.677 0.003 4 2 . . . . 161 Q HE21 . 16480 1 423 . 1 1 41 41 GLN HE22 H 1 6.781 0.002 6 2 . . . . 161 Q HE22 . 16480 1 424 . 1 1 41 41 GLN HG2 H 1 2.612 0.001 4 2 . . . . 161 Q HG2 . 16480 1 425 . 1 1 41 41 GLN HG3 H 1 2.549 0.001 4 2 . . . . 161 Q HG3 . 16480 1 426 . 1 1 41 41 GLN C C 13 177.664 0.000 1 1 . . . . 161 Q C . 16480 1 427 . 1 1 41 41 GLN CA C 13 58.885 0.032 8 1 . . . . 161 Q CA . 16480 1 428 . 1 1 41 41 GLN CB C 13 28.057 0.089 10 1 . . . . 161 Q CB . 16480 1 429 . 1 1 41 41 GLN CG C 13 33.959 0.039 14 1 . . . . 161 Q CG . 16480 1 430 . 1 1 41 41 GLN N N 15 113.861 0.027 8 1 . . . . 161 Q N . 16480 1 431 . 1 1 41 41 GLN NE2 N 15 111.870 0.002 4 1 . . . . 161 Q NE2 . 16480 1 432 . 1 1 42 42 ARG H H 1 7.711 0.002 21 1 . . . . 162 R H . 16480 1 433 . 1 1 42 42 ARG HA H 1 4.692 0.000 1 1 . . . . 162 R HA . 16480 1 434 . 1 1 42 42 ARG HB2 H 1 2.374 0.002 3 2 . . . . 162 R HB2 . 16480 1 435 . 1 1 42 42 ARG HB3 H 1 2.306 0.000 1 2 . . . . 162 R HB3 . 16480 1 436 . 1 1 42 42 ARG HD2 H 1 3.621 0.002 4 2 . . . . 162 R HD2 . 16480 1 437 . 1 1 42 42 ARG HD3 H 1 3.433 0.001 4 2 . . . . 162 R HD3 . 16480 1 438 . 1 1 42 42 ARG HG2 H 1 2.272 0.002 4 2 . . . . 162 R HG2 . 16480 1 439 . 1 1 42 42 ARG HG3 H 1 1.819 0.000 1 2 . . . . 162 R HG3 . 16480 1 440 . 1 1 42 42 ARG C C 13 177.752 0.000 1 1 . . . . 162 R C . 16480 1 441 . 1 1 42 42 ARG CA C 13 55.735 0.032 4 1 . . . . 162 R CA . 16480 1 442 . 1 1 42 42 ARG CB C 13 30.142 0.050 10 1 . . . . 162 R CB . 16480 1 443 . 1 1 42 42 ARG CD C 13 41.587 0.027 11 1 . . . . 162 R CD . 16480 1 444 . 1 1 42 42 ARG CG C 13 26.755 0.052 9 1 . . . . 162 R CG . 16480 1 445 . 1 1 42 42 ARG N N 15 115.684 0.020 21 1 . . . . 162 R N . 16480 1 446 . 1 1 43 43 CYS H H 1 7.864 0.003 25 1 . . . . 163 C H . 16480 1 447 . 1 1 43 43 CYS HA H 1 4.959 0.003 4 1 . . . . 163 C HA . 16480 1 448 . 1 1 43 43 CYS HB2 H 1 3.103 0.000 1 2 . . . . 163 C HB2 . 16480 1 449 . 1 1 43 43 CYS HB3 H 1 2.613 0.000 1 2 . . . . 163 C HB3 . 16480 1 450 . 1 1 43 43 CYS C C 13 175.860 0.000 1 1 . . . . 163 C C . 16480 1 451 . 1 1 43 43 CYS CA C 13 55.665 0.035 10 1 . . . . 163 C CA . 16480 1 452 . 1 1 43 43 CYS CB C 13 40.615 0.054 9 1 . . . . 163 C CB . 16480 1 453 . 1 1 43 43 CYS N N 15 116.502 0.025 25 1 . . . . 163 C N . 16480 1 454 . 1 1 44 44 ARG H H 1 8.304 0.005 18 1 . . . . 164 R H . 16480 1 455 . 1 1 44 44 ARG HA H 1 4.367 0.001 2 1 . . . . 164 R HA . 16480 1 456 . 1 1 44 44 ARG HB2 H 1 1.960 0.000 1 2 . . . . 164 R QB . 16480 1 457 . 1 1 44 44 ARG HB3 H 1 1.960 0.000 1 2 . . . . 164 R QB . 16480 1 458 . 1 1 44 44 ARG HD2 H 1 3.250 0.001 2 2 . . . . 164 R QD . 16480 1 459 . 1 1 44 44 ARG HD3 H 1 3.250 0.001 2 2 . . . . 164 R QD . 16480 1 460 . 1 1 44 44 ARG HG2 H 1 1.732 0.000 1 2 . . . . 164 R QG . 16480 1 461 . 1 1 44 44 ARG HG3 H 1 1.732 0.000 1 2 . . . . 164 R QG . 16480 1 462 . 1 1 44 44 ARG C C 13 177.131 0.000 1 1 . . . . 164 R C . 16480 1 463 . 1 1 44 44 ARG CA C 13 57.558 0.037 7 1 . . . . 164 R CA . 16480 1 464 . 1 1 44 44 ARG CB C 13 30.254 0.044 5 1 . . . . 164 R CB . 16480 1 465 . 1 1 44 44 ARG CD C 13 43.593 0.021 3 1 . . . . 164 R CD . 16480 1 466 . 1 1 44 44 ARG CG C 13 27.216 0.019 2 1 . . . . 164 R CG . 16480 1 467 . 1 1 44 44 ARG N N 15 120.090 0.026 18 1 . . . . 164 R N . 16480 1 468 . 1 1 45 45 GLY H H 1 8.405 0.009 10 1 . . . . 165 G H . 16480 1 469 . 1 1 45 45 GLY HA2 H 1 4.015 0.001 3 2 . . . . 165 G QA . 16480 1 470 . 1 1 45 45 GLY HA3 H 1 4.015 0.001 3 2 . . . . 165 G QA . 16480 1 471 . 1 1 45 45 GLY C C 13 174.182 0.000 1 1 . . . . 165 G C . 16480 1 472 . 1 1 45 45 GLY CA C 13 45.711 0.017 10 1 . . . . 165 G CA . 16480 1 473 . 1 1 45 45 GLY N N 15 108.521 0.068 10 1 . . . . 165 G N . 16480 1 474 . 1 1 46 46 LEU H H 1 7.860 0.003 13 1 . . . . 166 L H . 16480 1 475 . 1 1 46 46 LEU HA H 1 4.375 0.000 1 1 . . . . 166 L HA . 16480 1 476 . 1 1 46 46 LEU HB2 H 1 1.635 0.005 2 2 . . . . 166 L HB2 . 16480 1 477 . 1 1 46 46 LEU HB3 H 1 1.529 0.006 4 2 . . . . 166 L HB3 . 16480 1 478 . 1 1 46 46 LEU HD11 H 1 0.897 0.001 2 2 . . . . 166 L MD1 . 16480 1 479 . 1 1 46 46 LEU HD12 H 1 0.897 0.001 2 2 . . . . 166 L MD1 . 16480 1 480 . 1 1 46 46 LEU HD13 H 1 0.897 0.001 2 2 . . . . 166 L MD1 . 16480 1 481 . 1 1 46 46 LEU HD21 H 1 0.972 0.000 1 2 . . . . 166 L MD2 . 16480 1 482 . 1 1 46 46 LEU HD22 H 1 0.972 0.000 1 2 . . . . 166 L MD2 . 16480 1 483 . 1 1 46 46 LEU HD23 H 1 0.972 0.000 1 2 . . . . 166 L MD2 . 16480 1 484 . 1 1 46 46 LEU HG H 1 1.542 0.000 2 1 . . . . 166 L HG . 16480 1 485 . 1 1 46 46 LEU C C 13 176.974 0.000 1 1 . . . . 166 L C . 16480 1 486 . 1 1 46 46 LEU CA C 13 55.592 0.015 7 1 . . . . 166 L CA . 16480 1 487 . 1 1 46 46 LEU CB C 13 42.693 0.024 12 1 . . . . 166 L CB . 16480 1 488 . 1 1 46 46 LEU CD1 C 13 23.927 0.043 4 2 . . . . 166 L CD1 . 16480 1 489 . 1 1 46 46 LEU CD2 C 13 25.020 0.024 4 2 . . . . 166 L CD2 . 16480 1 490 . 1 1 46 46 LEU CG C 13 27.143 0.038 5 1 . . . . 166 L CG . 16480 1 491 . 1 1 46 46 LEU N N 15 120.523 0.027 13 1 . . . . 166 L N . 16480 1 492 . 1 1 47 47 TYR H H 1 8.066 0.002 22 1 . . . . 167 Y H . 16480 1 493 . 1 1 47 47 TYR HA H 1 4.650 0.000 1 1 . . . . 167 Y HA . 16480 1 494 . 1 1 47 47 TYR HB2 H 1 3.079 0.003 4 2 . . . . 167 Y HB2 . 16480 1 495 . 1 1 47 47 TYR HB3 H 1 2.958 0.003 4 2 . . . . 167 Y HB3 . 16480 1 496 . 1 1 47 47 TYR HD1 H 1 7.154 0.002 2 3 . . . . 167 Y QD . 16480 1 497 . 1 1 47 47 TYR HD2 H 1 7.154 0.002 2 3 . . . . 167 Y QD . 16480 1 498 . 1 1 47 47 TYR HE1 H 1 6.863 0.000 2 3 . . . . 167 Y QE . 16480 1 499 . 1 1 47 47 TYR HE2 H 1 6.863 0.000 2 3 . . . . 167 Y QE . 16480 1 500 . 1 1 47 47 TYR C C 13 175.678 0.000 1 1 . . . . 167 Y C . 16480 1 501 . 1 1 47 47 TYR CA C 13 57.924 0.022 6 1 . . . . 167 Y CA . 16480 1 502 . 1 1 47 47 TYR CB C 13 38.884 0.037 14 1 . . . . 167 Y CB . 16480 1 503 . 1 1 47 47 TYR CD1 C 13 133.319 0.024 4 3 . . . . 167 Y CD1 . 16480 1 504 . 1 1 47 47 TYR CE1 C 13 118.312 0.001 2 3 . . . . 167 Y CE1 . 16480 1 505 . 1 1 47 47 TYR N N 15 119.432 0.019 22 1 . . . . 167 Y N . 16480 1 506 . 1 1 48 48 VAL H H 1 7.885 0.004 16 1 . . . . 168 V H . 16480 1 507 . 1 1 48 48 VAL HA H 1 4.104 0.000 1 1 . . . . 168 V HA . 16480 1 508 . 1 1 48 48 VAL HB H 1 1.994 0.001 4 1 . . . . 168 V HB . 16480 1 509 . 1 1 48 48 VAL HG11 H 1 0.900 0.001 3 2 . . . . 168 V MG1 . 16480 1 510 . 1 1 48 48 VAL HG12 H 1 0.900 0.001 3 2 . . . . 168 V MG1 . 16480 1 511 . 1 1 48 48 VAL HG13 H 1 0.900 0.001 3 2 . . . . 168 V MG1 . 16480 1 512 . 1 1 48 48 VAL HG21 H 1 0.873 0.001 3 2 . . . . 168 V MG2 . 16480 1 513 . 1 1 48 48 VAL HG22 H 1 0.873 0.001 3 2 . . . . 168 V MG2 . 16480 1 514 . 1 1 48 48 VAL HG23 H 1 0.873 0.001 3 2 . . . . 168 V MG2 . 16480 1 515 . 1 1 48 48 VAL C C 13 175.467 0.000 1 1 . . . . 168 V C . 16480 1 516 . 1 1 48 48 VAL CA C 13 62.242 0.099 7 1 . . . . 168 V CA . 16480 1 517 . 1 1 48 48 VAL CB C 13 33.071 0.024 10 1 . . . . 168 V CB . 16480 1 518 . 1 1 48 48 VAL CG1 C 13 20.668 0.040 4 2 . . . . 168 V CG1 . 16480 1 519 . 1 1 48 48 VAL CG2 C 13 21.176 0.009 3 2 . . . . 168 V CG2 . 16480 1 520 . 1 1 48 48 VAL N N 15 120.878 0.039 16 1 . . . . 168 V N . 16480 1 521 . 1 1 49 49 PHE H H 1 8.322 0.005 16 1 . . . . 169 F H . 16480 1 522 . 1 1 49 49 PHE HA H 1 4.653 0.000 1 1 . . . . 169 F HA . 16480 1 523 . 1 1 49 49 PHE HB2 H 1 3.131 0.001 2 2 . . . . 169 F QB . 16480 1 524 . 1 1 49 49 PHE HB3 H 1 3.131 0.001 2 2 . . . . 169 F QB . 16480 1 525 . 1 1 49 49 PHE HD1 H 1 7.336 0.000 1 3 . . . . 169 F QD . 16480 1 526 . 1 1 49 49 PHE HD2 H 1 7.336 0.000 1 3 . . . . 169 F QD . 16480 1 527 . 1 1 49 49 PHE HE1 H 1 7.395 0.000 1 3 . . . . 169 F QE . 16480 1 528 . 1 1 49 49 PHE HE2 H 1 7.395 0.000 1 3 . . . . 169 F QE . 16480 1 529 . 1 1 49 49 PHE HZ H 1 7.349 0.002 2 1 . . . . 169 F HZ . 16480 1 530 . 1 1 49 49 PHE C C 13 175.673 0.000 1 1 . . . . 169 F C . 16480 1 531 . 1 1 49 49 PHE CA C 13 57.927 0.022 5 1 . . . . 169 F CA . 16480 1 532 . 1 1 49 49 PHE CB C 13 39.670 0.029 7 1 . . . . 169 F CB . 16480 1 533 . 1 1 49 49 PHE CD1 C 13 131.813 0.000 1 3 . . . . 169 F CD1 . 16480 1 534 . 1 1 49 49 PHE CE1 C 13 131.797 0.000 1 3 . . . . 169 F CE1 . 16480 1 535 . 1 1 49 49 PHE CZ C 13 129.966 0.010 2 1 . . . . 169 F CZ . 16480 1 536 . 1 1 49 49 PHE N N 15 123.634 0.041 16 1 . . . . 169 F N . 16480 1 537 . 1 1 50 50 GLN H H 1 8.341 0.006 10 1 . . . . 170 Q H . 16480 1 538 . 1 1 50 50 GLN HA H 1 4.351 0.000 1 1 . . . . 170 Q HA . 16480 1 539 . 1 1 50 50 GLN HB2 H 1 2.131 0.001 4 2 . . . . 170 Q HB2 . 16480 1 540 . 1 1 50 50 GLN HB3 H 1 1.950 0.002 2 2 . . . . 170 Q HB3 . 16480 1 541 . 1 1 50 50 GLN HE21 H 1 7.472 0.014 4 2 . . . . 170 Q HE21 . 16480 1 542 . 1 1 50 50 GLN HE22 H 1 6.844 0.003 3 2 . . . . 170 Q HE22 . 16480 1 543 . 1 1 50 50 GLN HG2 H 1 2.334 0.000 1 2 . . . . 170 Q QG . 16480 1 544 . 1 1 50 50 GLN HG3 H 1 2.334 0.000 1 2 . . . . 170 Q QG . 16480 1 545 . 1 1 50 50 GLN CA C 13 55.803 0.031 2 1 . . . . 170 Q CA . 16480 1 546 . 1 1 50 50 GLN CB C 13 29.635 0.025 7 1 . . . . 170 Q CB . 16480 1 547 . 1 1 50 50 GLN CG C 13 33.829 0.045 3 1 . . . . 170 Q CG . 16480 1 548 . 1 1 50 50 GLN N N 15 122.644 0.012 10 1 . . . . 170 Q N . 16480 1 549 . 1 1 50 50 GLN NE2 N 15 111.619 0.078 7 1 . . . . 170 Q NE2 . 16480 1 550 . 1 1 51 51 GLY HA2 H 1 3.932 0.001 3 2 . . . . 171 G QA . 16480 1 551 . 1 1 51 51 GLY HA3 H 1 3.932 0.001 3 2 . . . . 171 G QA . 16480 1 552 . 1 1 51 51 GLY C C 13 173.752 0.000 1 1 . . . . 171 G C . 16480 1 553 . 1 1 51 51 GLY CA C 13 45.491 0.018 6 1 . . . . 171 G CA . 16480 1 554 . 1 1 52 52 ASP H H 1 8.296 0.003 7 1 . . . . 172 D H . 16480 1 555 . 1 1 52 52 ASP HA H 1 4.692 0.001 3 1 . . . . 172 D HA . 16480 1 556 . 1 1 52 52 ASP HB2 H 1 2.750 0.000 1 2 . . . . 172 D HB2 . 16480 1 557 . 1 1 52 52 ASP HB3 H 1 2.712 0.000 1 2 . . . . 172 D HB3 . 16480 1 558 . 1 1 52 52 ASP CA C 13 54.488 0.039 6 1 . . . . 172 D CA . 16480 1 559 . 1 1 52 52 ASP CB C 13 41.430 0.025 6 1 . . . . 172 D CB . 16480 1 560 . 1 1 52 52 ASP N N 15 119.832 0.012 7 1 . . . . 172 D N . 16480 1 561 . 1 1 53 53 SER H H 1 8.259 0.007 7 1 . . . . 173 S H . 16480 1 562 . 1 1 53 53 SER HA H 1 4.497 0.001 2 1 . . . . 173 S HA . 16480 1 563 . 1 1 53 53 SER HB2 H 1 3.905 0.002 2 2 . . . . 173 S QB . 16480 1 564 . 1 1 53 53 SER HB3 H 1 3.905 0.002 2 2 . . . . 173 S QB . 16480 1 565 . 1 1 53 53 SER C C 13 174.212 0.000 1 1 . . . . 173 S C . 16480 1 566 . 1 1 53 53 SER CA C 13 58.325 0.047 5 1 . . . . 173 S CA . 16480 1 567 . 1 1 53 53 SER CB C 13 64.016 0.040 5 1 . . . . 173 S CB . 16480 1 568 . 1 1 53 53 SER N N 15 115.061 0.017 7 1 . . . . 173 S N . 16480 1 569 . 1 1 54 54 SER H H 1 8.286 0.009 9 1 . . . . 174 S H . 16480 1 570 . 1 1 54 54 SER HA H 1 4.687 0.000 1 1 . . . . 174 S HA . 16480 1 571 . 1 1 54 54 SER HB2 H 1 3.850 0.000 1 2 . . . . 174 S HB2 . 16480 1 572 . 1 1 54 54 SER HB3 H 1 3.821 0.000 1 2 . . . . 174 S HB3 . 16480 1 573 . 1 1 54 54 SER CA C 13 55.794 0.050 3 1 . . . . 174 S CA . 16480 1 574 . 1 1 54 54 SER CB C 13 64.151 0.034 3 1 . . . . 174 S CB . 16480 1 575 . 1 1 54 54 SER N N 15 117.668 0.043 9 1 . . . . 174 S N . 16480 1 576 . 1 1 55 55 PRO HA H 1 4.470 0.001 4 1 . . . . 175 P HA . 16480 1 577 . 1 1 55 55 PRO HB2 H 1 2.091 0.000 1 2 . . . . 175 P HB2 . 16480 1 578 . 1 1 55 55 PRO HB3 H 1 1.820 0.001 3 2 . . . . 175 P HB3 . 16480 1 579 . 1 1 55 55 PRO HD2 H 1 3.607 0.003 2 2 . . . . 175 P HD2 . 16480 1 580 . 1 1 55 55 PRO HD3 H 1 3.304 0.001 4 2 . . . . 175 P HD3 . 16480 1 581 . 1 1 55 55 PRO HG2 H 1 1.858 0.000 2 2 . . . . 175 P HG2 . 16480 1 582 . 1 1 55 55 PRO HG3 H 1 1.618 0.002 2 2 . . . . 175 P HG3 . 16480 1 583 . 1 1 55 55 PRO C C 13 176.589 0.000 1 1 . . . . 175 P C . 16480 1 584 . 1 1 55 55 PRO CA C 13 63.407 0.017 8 1 . . . . 175 P CA . 16480 1 585 . 1 1 55 55 PRO CB C 13 31.979 0.019 8 1 . . . . 175 P CB . 16480 1 586 . 1 1 55 55 PRO CD C 13 50.239 0.018 8 1 . . . . 175 P CD . 16480 1 587 . 1 1 55 55 PRO CG C 13 26.528 0.018 6 1 . . . . 175 P CG . 16480 1 588 . 1 1 56 56 CYS H H 1 7.770 0.002 22 1 . . . . 176 C H . 16480 1 589 . 1 1 56 56 CYS HA H 1 4.882 0.002 2 1 . . . . 176 C HA . 16480 1 590 . 1 1 56 56 CYS HB2 H 1 3.597 0.003 4 2 . . . . 176 C HB2 . 16480 1 591 . 1 1 56 56 CYS HB3 H 1 2.375 0.001 4 2 . . . . 176 C HB3 . 16480 1 592 . 1 1 56 56 CYS C C 13 174.965 0.000 1 1 . . . . 176 C C . 16480 1 593 . 1 1 56 56 CYS CA C 13 52.010 0.022 7 1 . . . . 176 C CA . 16480 1 594 . 1 1 56 56 CYS CB C 13 37.944 0.012 16 1 . . . . 176 C CB . 16480 1 595 . 1 1 56 56 CYS N N 15 116.860 0.023 22 1 . . . . 176 C N . 16480 1 596 . 1 1 57 57 SER H H 1 9.128 0.003 11 1 . . . . 177 S H . 16480 1 597 . 1 1 57 57 SER HA H 1 4.473 0.001 2 1 . . . . 177 S HA . 16480 1 598 . 1 1 57 57 SER HB2 H 1 3.749 0.003 4 2 . . . . 177 S HB2 . 16480 1 599 . 1 1 57 57 SER HB3 H 1 3.718 0.001 4 2 . . . . 177 S HB3 . 16480 1 600 . 1 1 57 57 SER CA C 13 57.986 0.067 5 1 . . . . 177 S CA . 16480 1 601 . 1 1 57 57 SER CB C 13 64.783 0.044 11 1 . . . . 177 S CB . 16480 1 602 . 1 1 57 57 SER N N 15 118.231 0.017 11 1 . . . . 177 S N . 16480 1 603 . 1 1 58 58 ALA HA H 1 4.076 0.001 4 1 . . . . 178 A HA . 16480 1 604 . 1 1 58 58 ALA HB1 H 1 1.201 0.001 4 1 . . . . 178 A MB . 16480 1 605 . 1 1 58 58 ALA HB2 H 1 1.201 0.001 4 1 . . . . 178 A MB . 16480 1 606 . 1 1 58 58 ALA HB3 H 1 1.201 0.001 4 1 . . . . 178 A MB . 16480 1 607 . 1 1 58 58 ALA C C 13 177.722 0.000 1 1 . . . . 178 A C . 16480 1 608 . 1 1 58 58 ALA CA C 13 54.287 0.022 9 1 . . . . 178 A CA . 16480 1 609 . 1 1 58 58 ALA CB C 13 18.460 0.024 9 1 . . . . 178 A CB . 16480 1 610 . 1 1 59 59 PHE H H 1 7.445 0.002 16 1 . . . . 179 F H . 16480 1 611 . 1 1 59 59 PHE HA H 1 4.717 0.000 1 1 . . . . 179 F HA . 16480 1 612 . 1 1 59 59 PHE HB2 H 1 3.260 0.002 4 2 . . . . 179 F HB2 . 16480 1 613 . 1 1 59 59 PHE HB3 H 1 2.996 0.000 1 2 . . . . 179 F HB3 . 16480 1 614 . 1 1 59 59 PHE HD1 H 1 7.230 0.000 1 3 . . . . 179 F QD . 16480 1 615 . 1 1 59 59 PHE HD2 H 1 7.230 0.000 1 3 . . . . 179 F QD . 16480 1 616 . 1 1 59 59 PHE HE1 H 1 7.457 0.000 1 3 . . . . 179 F QE . 16480 1 617 . 1 1 59 59 PHE HE2 H 1 7.457 0.000 1 3 . . . . 179 F QE . 16480 1 618 . 1 1 59 59 PHE HZ H 1 7.383 0.002 2 1 . . . . 179 F HZ . 16480 1 619 . 1 1 59 59 PHE C C 13 174.536 0.000 1 1 . . . . 179 F C . 16480 1 620 . 1 1 59 59 PHE CA C 13 56.358 0.011 8 1 . . . . 179 F CA . 16480 1 621 . 1 1 59 59 PHE CB C 13 38.049 0.041 11 1 . . . . 179 F CB . 16480 1 622 . 1 1 59 59 PHE CD1 C 13 131.990 0.007 2 3 . . . . 179 F CD1 . 16480 1 623 . 1 1 59 59 PHE CE1 C 13 131.640 0.000 1 3 . . . . 179 F CE1 . 16480 1 624 . 1 1 59 59 PHE CZ C 13 130.023 0.023 2 1 . . . . 179 F CZ . 16480 1 625 . 1 1 59 59 PHE N N 15 112.790 0.009 16 1 . . . . 179 F N . 16480 1 626 . 1 1 60 60 GLU H H 1 7.349 0.003 24 1 . . . . 180 E H . 16480 1 627 . 1 1 60 60 GLU HA H 1 4.824 0.000 1 1 . . . . 180 E HA . 16480 1 628 . 1 1 60 60 GLU HB2 H 1 2.071 0.000 2 2 . . . . 180 E HB2 . 16480 1 629 . 1 1 60 60 GLU HB3 H 1 1.738 0.001 4 2 . . . . 180 E HB3 . 16480 1 630 . 1 1 60 60 GLU HG2 H 1 1.923 0.002 2 2 . . . . 180 E HG2 . 16480 1 631 . 1 1 60 60 GLU HG3 H 1 1.844 0.001 4 2 . . . . 180 E HG3 . 16480 1 632 . 1 1 60 60 GLU C C 13 175.084 0.000 1 1 . . . . 180 E C . 16480 1 633 . 1 1 60 60 GLU CA C 13 55.049 0.021 7 1 . . . . 180 E CA . 16480 1 634 . 1 1 60 60 GLU CB C 13 34.044 0.024 15 1 . . . . 180 E CB . 16480 1 635 . 1 1 60 60 GLU CG C 13 37.177 0.024 12 1 . . . . 180 E CG . 16480 1 636 . 1 1 60 60 GLU N N 15 119.241 0.041 24 1 . . . . 180 E N . 16480 1 637 . 1 1 61 61 PHE H H 1 9.486 0.003 25 1 . . . . 181 F H . 16480 1 638 . 1 1 61 61 PHE HA H 1 4.732 0.000 1 1 . . . . 181 F HA . 16480 1 639 . 1 1 61 61 PHE HB2 H 1 3.032 0.000 1 2 . . . . 181 F HB2 . 16480 1 640 . 1 1 61 61 PHE HB3 H 1 2.686 0.000 1 2 . . . . 181 F HB3 . 16480 1 641 . 1 1 61 61 PHE HD1 H 1 7.230 0.000 1 3 . . . . 181 F QD . 16480 1 642 . 1 1 61 61 PHE HD2 H 1 7.230 0.000 1 3 . . . . 181 F QD . 16480 1 643 . 1 1 61 61 PHE HE1 H 1 7.452 0.000 1 3 . . . . 181 F QE . 16480 1 644 . 1 1 61 61 PHE HE2 H 1 7.452 0.000 1 3 . . . . 181 F QE . 16480 1 645 . 1 1 61 61 PHE HZ H 1 7.198 0.002 2 1 . . . . 181 F HZ . 16480 1 646 . 1 1 61 61 PHE C C 13 172.462 0.000 1 1 . . . . 181 F C . 16480 1 647 . 1 1 61 61 PHE CA C 13 56.461 0.047 8 1 . . . . 181 F CA . 16480 1 648 . 1 1 61 61 PHE CB C 13 41.488 0.069 11 1 . . . . 181 F CB . 16480 1 649 . 1 1 61 61 PHE CD1 C 13 131.642 0.096 6 3 . . . . 181 F CD1 . 16480 1 650 . 1 1 61 61 PHE CE1 C 13 131.946 0.089 2 3 . . . . 181 F CE1 . 16480 1 651 . 1 1 61 61 PHE CZ C 13 130.496 0.089 4 1 . . . . 181 F CZ . 16480 1 652 . 1 1 61 61 PHE N N 15 121.062 0.013 25 1 . . . . 181 F N . 16480 1 653 . 1 1 62 62 HIS H H 1 7.975 0.004 21 1 . . . . 182 H H . 16480 1 654 . 1 1 62 62 HIS HA H 1 4.925 0.004 2 1 . . . . 182 H HA . 16480 1 655 . 1 1 62 62 HIS HB2 H 1 2.998 0.001 3 2 . . . . 182 H HB2 . 16480 1 656 . 1 1 62 62 HIS HB3 H 1 2.482 0.001 3 2 . . . . 182 H HB3 . 16480 1 657 . 1 1 62 62 HIS HD2 H 1 6.765 0.001 2 1 . . . . 182 H HD2 . 16480 1 658 . 1 1 62 62 HIS HE1 H 1 7.875 0.002 2 1 . . . . 182 H HE1 . 16480 1 659 . 1 1 62 62 HIS C C 13 172.674 0.000 1 1 . . . . 182 H C . 16480 1 660 . 1 1 62 62 HIS CA C 13 53.056 0.027 8 1 . . . . 182 H CA . 16480 1 661 . 1 1 62 62 HIS CB C 13 31.196 0.013 12 1 . . . . 182 H CB . 16480 1 662 . 1 1 62 62 HIS CD2 C 13 118.472 0.071 4 1 . . . . 182 H CD2 . 16480 1 663 . 1 1 62 62 HIS CE1 C 13 137.337 0.008 2 1 . . . . 182 H CE1 . 16480 1 664 . 1 1 62 62 HIS N N 15 127.447 0.029 21 1 . . . . 182 H N . 16480 1 665 . 1 1 63 63 CYS H H 1 8.610 0.004 22 1 . . . . 183 C H . 16480 1 666 . 1 1 63 63 CYS HA H 1 4.400 0.000 1 1 . . . . 183 C HA . 16480 1 667 . 1 1 63 63 CYS HB2 H 1 3.336 0.000 1 2 . . . . 183 C HB2 . 16480 1 668 . 1 1 63 63 CYS HB3 H 1 3.063 0.000 1 2 . . . . 183 C HB3 . 16480 1 669 . 1 1 63 63 CYS C C 13 177.195 0.000 1 1 . . . . 183 C C . 16480 1 670 . 1 1 63 63 CYS CA C 13 55.751 0.036 8 1 . . . . 183 C CA . 16480 1 671 . 1 1 63 63 CYS CB C 13 40.225 0.039 12 1 . . . . 183 C CB . 16480 1 672 . 1 1 63 63 CYS N N 15 125.030 0.021 22 1 . . . . 183 C N . 16480 1 673 . 1 1 64 64 LEU H H 1 8.807 0.004 19 1 . . . . 184 L H . 16480 1 674 . 1 1 64 64 LEU HA H 1 4.023 0.002 4 1 . . . . 184 L HA . 16480 1 675 . 1 1 64 64 LEU HB2 H 1 2.394 0.003 4 2 . . . . 184 L HB2 . 16480 1 676 . 1 1 64 64 LEU HB3 H 1 1.623 0.005 4 2 . . . . 184 L HB3 . 16480 1 677 . 1 1 64 64 LEU HD11 H 1 0.915 0.001 2 2 . . . . 184 L MD1 . 16480 1 678 . 1 1 64 64 LEU HD12 H 1 0.915 0.001 2 2 . . . . 184 L MD1 . 16480 1 679 . 1 1 64 64 LEU HD13 H 1 0.915 0.001 2 2 . . . . 184 L MD1 . 16480 1 680 . 1 1 64 64 LEU HD21 H 1 1.044 0.000 2 2 . . . . 184 L MD2 . 16480 1 681 . 1 1 64 64 LEU HD22 H 1 1.044 0.000 2 2 . . . . 184 L MD2 . 16480 1 682 . 1 1 64 64 LEU HD23 H 1 1.044 0.000 2 2 . . . . 184 L MD2 . 16480 1 683 . 1 1 64 64 LEU HG H 1 1.764 0.001 2 1 . . . . 184 L HG . 16480 1 684 . 1 1 64 64 LEU C C 13 178.865 0.000 1 1 . . . . 184 L C . 16480 1 685 . 1 1 64 64 LEU CA C 13 58.229 0.020 8 1 . . . . 184 L CA . 16480 1 686 . 1 1 64 64 LEU CB C 13 39.120 0.029 16 1 . . . . 184 L CB . 16480 1 687 . 1 1 64 64 LEU CD1 C 13 23.475 0.033 6 2 . . . . 184 L CD1 . 16480 1 688 . 1 1 64 64 LEU CD2 C 13 25.058 0.049 6 2 . . . . 184 L CD2 . 16480 1 689 . 1 1 64 64 LEU CG C 13 28.250 0.029 5 1 . . . . 184 L CG . 16480 1 690 . 1 1 64 64 LEU N N 15 125.567 0.014 19 1 . . . . 184 L N . 16480 1 691 . 1 1 65 65 SER H H 1 7.371 0.003 25 1 . . . . 185 S H . 16480 1 692 . 1 1 65 65 SER HA H 1 4.198 0.001 2 1 . . . . 185 S HA . 16480 1 693 . 1 1 65 65 SER HB2 H 1 4.272 0.000 1 2 . . . . 185 S HB2 . 16480 1 694 . 1 1 65 65 SER HB3 H 1 3.577 0.001 4 2 . . . . 185 S HB3 . 16480 1 695 . 1 1 65 65 SER C C 13 176.572 0.000 1 1 . . . . 185 S C . 16480 1 696 . 1 1 65 65 SER CA C 13 58.386 0.052 8 1 . . . . 185 S CA . 16480 1 697 . 1 1 65 65 SER CB C 13 62.795 0.029 14 1 . . . . 185 S CB . 16480 1 698 . 1 1 65 65 SER N N 15 108.469 0.024 25 1 . . . . 185 S N . 16480 1 699 . 1 1 66 66 GLY H H 1 7.775 0.003 19 1 . . . . 186 G H . 16480 1 700 . 1 1 66 66 GLY HA2 H 1 4.676 0.000 1 2 . . . . 186 G HA2 . 16480 1 701 . 1 1 66 66 GLY HA3 H 1 3.541 0.000 1 2 . . . . 186 G HA3 . 16480 1 702 . 1 1 66 66 GLY C C 13 173.805 0.000 1 1 . . . . 186 G C . 16480 1 703 . 1 1 66 66 GLY CA C 13 46.211 0.022 9 1 . . . . 186 G CA . 16480 1 704 . 1 1 66 66 GLY N N 15 110.079 0.030 19 1 . . . . 186 G N . 16480 1 705 . 1 1 67 67 GLU H H 1 10.666 0.004 13 1 . . . . 187 E H . 16480 1 706 . 1 1 67 67 GLU HA H 1 4.621 0.000 1 1 . . . . 187 E HA . 16480 1 707 . 1 1 67 67 GLU HB2 H 1 2.198 0.000 1 2 . . . . 187 E HB2 . 16480 1 708 . 1 1 67 67 GLU HB3 H 1 2.109 0.000 1 2 . . . . 187 E HB3 . 16480 1 709 . 1 1 67 67 GLU HG2 H 1 2.528 0.001 2 2 . . . . 187 E HG2 . 16480 1 710 . 1 1 67 67 GLU HG3 H 1 2.444 0.004 2 2 . . . . 187 E HG3 . 16480 1 711 . 1 1 67 67 GLU C C 13 174.552 0.000 1 1 . . . . 187 E C . 16480 1 712 . 1 1 67 67 GLU CA C 13 56.169 0.045 4 1 . . . . 187 E CA . 16480 1 713 . 1 1 67 67 GLU CB C 13 29.211 0.105 10 1 . . . . 187 E CB . 16480 1 714 . 1 1 67 67 GLU CG C 13 36.582 0.055 9 1 . . . . 187 E CG . 16480 1 715 . 1 1 67 67 GLU N N 15 124.632 0.028 13 1 . . . . 187 E N . 16480 1 716 . 1 1 68 68 CYS H H 1 8.514 0.004 18 1 . . . . 188 C H . 16480 1 717 . 1 1 68 68 CYS HA H 1 5.521 0.004 2 1 . . . . 188 C HA . 16480 1 718 . 1 1 68 68 CYS HB2 H 1 2.776 0.003 2 2 . . . . 188 C QB . 16480 1 719 . 1 1 68 68 CYS HB3 H 1 2.776 0.003 2 2 . . . . 188 C QB . 16480 1 720 . 1 1 68 68 CYS C C 13 175.465 0.000 1 1 . . . . 188 C C . 16480 1 721 . 1 1 68 68 CYS CA C 13 54.065 0.041 7 1 . . . . 188 C CA . 16480 1 722 . 1 1 68 68 CYS CB C 13 42.366 0.036 9 1 . . . . 188 C CB . 16480 1 723 . 1 1 68 68 CYS N N 15 118.670 0.029 18 1 . . . . 188 C N . 16480 1 724 . 1 1 69 69 ILE H H 1 9.000 0.003 22 1 . . . . 189 I H . 16480 1 725 . 1 1 69 69 ILE HA H 1 4.918 0.005 4 1 . . . . 189 I HA . 16480 1 726 . 1 1 69 69 ILE HB H 1 2.234 0.001 4 1 . . . . 189 I HB . 16480 1 727 . 1 1 69 69 ILE HD11 H 1 1.199 0.001 4 1 . . . . 189 I MD . 16480 1 728 . 1 1 69 69 ILE HD12 H 1 1.199 0.001 4 1 . . . . 189 I MD . 16480 1 729 . 1 1 69 69 ILE HD13 H 1 1.199 0.001 4 1 . . . . 189 I MD . 16480 1 730 . 1 1 69 69 ILE HG12 H 1 1.749 0.002 4 2 . . . . 189 I HG12 . 16480 1 731 . 1 1 69 69 ILE HG13 H 1 1.558 0.000 1 2 . . . . 189 I HG13 . 16480 1 732 . 1 1 69 69 ILE HG21 H 1 1.085 0.001 4 1 . . . . 189 I MG . 16480 1 733 . 1 1 69 69 ILE HG22 H 1 1.085 0.001 4 1 . . . . 189 I MG . 16480 1 734 . 1 1 69 69 ILE HG23 H 1 1.085 0.001 4 1 . . . . 189 I MG . 16480 1 735 . 1 1 69 69 ILE C C 13 174.793 0.000 1 1 . . . . 189 I C . 16480 1 736 . 1 1 69 69 ILE CA C 13 58.870 0.099 10 1 . . . . 189 I CA . 16480 1 737 . 1 1 69 69 ILE CB C 13 43.027 0.024 10 1 . . . . 189 I CB . 16480 1 738 . 1 1 69 69 ILE CD1 C 13 16.607 0.062 10 1 . . . . 189 I CD1 . 16480 1 739 . 1 1 69 69 ILE CG1 C 13 25.584 0.030 11 1 . . . . 189 I CG1 . 16480 1 740 . 1 1 69 69 ILE CG2 C 13 17.123 0.089 8 1 . . . . 189 I CG2 . 16480 1 741 . 1 1 69 69 ILE N N 15 115.904 0.022 22 1 . . . . 189 I N . 16480 1 742 . 1 1 70 70 HIS H H 1 7.777 0.003 22 1 . . . . 190 H H . 16480 1 743 . 1 1 70 70 HIS HA H 1 4.062 0.001 2 1 . . . . 190 H HA . 16480 1 744 . 1 1 70 70 HIS HB2 H 1 2.513 0.002 3 2 . . . . 190 H HB2 . 16480 1 745 . 1 1 70 70 HIS HB3 H 1 2.023 0.000 1 2 . . . . 190 H HB3 . 16480 1 746 . 1 1 70 70 HIS HD2 H 1 7.031 0.003 2 1 . . . . 190 H HD2 . 16480 1 747 . 1 1 70 70 HIS HE1 H 1 7.867 0.003 2 1 . . . . 190 H HE1 . 16480 1 748 . 1 1 70 70 HIS C C 13 177.270 0.000 1 1 . . . . 190 H C . 16480 1 749 . 1 1 70 70 HIS CA C 13 60.477 0.044 10 1 . . . . 190 H CA . 16480 1 750 . 1 1 70 70 HIS CB C 13 30.267 0.026 11 1 . . . . 190 H CB . 16480 1 751 . 1 1 70 70 HIS CD2 C 13 118.611 0.045 4 1 . . . . 190 H CD2 . 16480 1 752 . 1 1 70 70 HIS CE1 C 13 139.077 0.112 3 1 . . . . 190 H CE1 . 16480 1 753 . 1 1 70 70 HIS N N 15 122.272 0.028 22 1 . . . . 190 H N . 16480 1 754 . 1 1 71 71 SER H H 1 8.529 0.003 20 1 . . . . 191 S H . 16480 1 755 . 1 1 71 71 SER HA H 1 3.939 0.000 1 1 . . . . 191 S HA . 16480 1 756 . 1 1 71 71 SER HB2 H 1 3.865 0.002 3 2 . . . . 191 S HB2 . 16480 1 757 . 1 1 71 71 SER HB3 H 1 3.640 0.001 4 2 . . . . 191 S HB3 . 16480 1 758 . 1 1 71 71 SER CA C 13 62.628 0.047 3 1 . . . . 191 S CA . 16480 1 759 . 1 1 71 71 SER CB C 13 62.686 0.012 9 1 . . . . 191 S CB . 16480 1 760 . 1 1 71 71 SER N N 15 120.757 0.053 20 1 . . . . 191 S N . 16480 1 761 . 1 1 72 72 SER H H 1 9.783 0.008 6 1 . . . . 192 S H . 16480 1 762 . 1 1 72 72 SER HA H 1 4.428 0.002 2 1 . . . . 192 S HA . 16480 1 763 . 1 1 72 72 SER HB2 H 1 4.107 0.000 1 2 . . . . 192 S QB . 16480 1 764 . 1 1 72 72 SER HB3 H 1 4.107 0.000 1 2 . . . . 192 S QB . 16480 1 765 . 1 1 72 72 SER C C 13 175.420 0.000 1 1 . . . . 192 S C . 16480 1 766 . 1 1 72 72 SER CA C 13 61.241 0.064 8 1 . . . . 192 S CA . 16480 1 767 . 1 1 72 72 SER CB C 13 63.111 0.073 7 1 . . . . 192 S CB . 16480 1 768 . 1 1 72 72 SER N N 15 120.447 0.014 6 1 . . . . 192 S N . 16480 1 769 . 1 1 73 73 TRP H H 1 8.284 0.004 20 1 . . . . 193 W H . 16480 1 770 . 1 1 73 73 TRP HA H 1 5.250 0.002 4 1 . . . . 193 W HA . 16480 1 771 . 1 1 73 73 TRP HB2 H 1 3.964 0.002 3 2 . . . . 193 W HB2 . 16480 1 772 . 1 1 73 73 TRP HB3 H 1 3.406 0.000 4 2 . . . . 193 W HB3 . 16480 1 773 . 1 1 73 73 TRP HD1 H 1 7.261 0.003 2 1 . . . . 193 W HD1 . 16480 1 774 . 1 1 73 73 TRP HE1 H 1 9.963 0.005 9 1 . . . . 193 W HE1 . 16480 1 775 . 1 1 73 73 TRP HE3 H 1 7.625 0.001 2 1 . . . . 193 W HE3 . 16480 1 776 . 1 1 73 73 TRP HH2 H 1 7.348 0.000 1 1 . . . . 193 W HH2 . 16480 1 777 . 1 1 73 73 TRP HZ2 H 1 7.536 0.003 2 1 . . . . 193 W HZ2 . 16480 1 778 . 1 1 73 73 TRP HZ3 H 1 7.323 0.000 1 1 . . . . 193 W HZ3 . 16480 1 779 . 1 1 73 73 TRP C C 13 178.150 0.000 1 1 . . . . 193 W C . 16480 1 780 . 1 1 73 73 TRP CA C 13 54.964 0.036 11 1 . . . . 193 W CA . 16480 1 781 . 1 1 73 73 TRP CB C 13 28.788 0.040 14 1 . . . . 193 W CB . 16480 1 782 . 1 1 73 73 TRP CD1 C 13 125.719 0.055 5 1 . . . . 193 W CD1 . 16480 1 783 . 1 1 73 73 TRP CE3 C 13 121.333 0.013 2 1 . . . . 193 W CE3 . 16480 1 784 . 1 1 73 73 TRP CH2 C 13 124.738 0.057 2 1 . . . . 193 W CH2 . 16480 1 785 . 1 1 73 73 TRP CZ2 C 13 114.714 0.014 3 1 . . . . 193 W CZ2 . 16480 1 786 . 1 1 73 73 TRP CZ3 C 13 120.950 0.000 1 1 . . . . 193 W CZ3 . 16480 1 787 . 1 1 73 73 TRP N N 15 120.179 0.021 20 1 . . . . 193 W N . 16480 1 788 . 1 1 73 73 TRP NE1 N 15 126.442 0.026 10 1 . . . . 193 W NE1 . 16480 1 789 . 1 1 74 74 ARG H H 1 7.983 0.002 21 1 . . . . 194 R H . 16480 1 790 . 1 1 74 74 ARG HA H 1 4.083 0.004 2 1 . . . . 194 R HA . 16480 1 791 . 1 1 74 74 ARG HB2 H 1 2.245 0.000 1 2 . . . . 194 R HB2 . 16480 1 792 . 1 1 74 74 ARG HB3 H 1 1.259 0.001 5 2 . . . . 194 R HB3 . 16480 1 793 . 1 1 74 74 ARG HD2 H 1 3.018 0.000 2 2 . . . . 194 R HD2 . 16480 1 794 . 1 1 74 74 ARG HD3 H 1 1.939 0.002 4 2 . . . . 194 R HD3 . 16480 1 795 . 1 1 74 74 ARG HG2 H 1 1.517 0.000 1 2 . . . . 194 R HG2 . 16480 1 796 . 1 1 74 74 ARG HG3 H 1 1.275 0.003 5 2 . . . . 194 R HG3 . 16480 1 797 . 1 1 74 74 ARG C C 13 173.820 0.000 1 1 . . . . 194 R C . 16480 1 798 . 1 1 74 74 ARG CA C 13 56.063 0.038 6 1 . . . . 194 R CA . 16480 1 799 . 1 1 74 74 ARG CB C 13 30.285 0.040 13 1 . . . . 194 R CB . 16480 1 800 . 1 1 74 74 ARG CD C 13 42.823 0.019 10 1 . . . . 194 R CD . 16480 1 801 . 1 1 74 74 ARG CG C 13 26.937 0.013 9 1 . . . . 194 R CG . 16480 1 802 . 1 1 74 74 ARG N N 15 126.070 0.021 23 1 . . . . 194 R N . 16480 1 803 . 1 1 75 75 CYS H H 1 8.769 0.004 22 1 . . . . 195 C H . 16480 1 804 . 1 1 75 75 CYS HA H 1 4.800 0.000 1 1 . . . . 195 C HA . 16480 1 805 . 1 1 75 75 CYS HB2 H 1 3.348 0.002 4 2 . . . . 195 C HB2 . 16480 1 806 . 1 1 75 75 CYS HB3 H 1 3.109 0.000 2 2 . . . . 195 C HB3 . 16480 1 807 . 1 1 75 75 CYS C C 13 175.165 0.000 1 1 . . . . 195 C C . 16480 1 808 . 1 1 75 75 CYS CA C 13 56.117 0.019 8 1 . . . . 195 C CA . 16480 1 809 . 1 1 75 75 CYS CB C 13 36.644 0.022 11 1 . . . . 195 C CB . 16480 1 810 . 1 1 75 75 CYS N N 15 124.110 0.017 22 1 . . . . 195 C N . 16480 1 811 . 1 1 76 76 ASP H H 1 9.545 0.004 19 1 . . . . 196 D H . 16480 1 812 . 1 1 76 76 ASP HA H 1 4.920 0.000 3 1 . . . . 196 D HA . 16480 1 813 . 1 1 76 76 ASP HB2 H 1 3.169 0.002 2 2 . . . . 196 D HB2 . 16480 1 814 . 1 1 76 76 ASP HB3 H 1 2.651 0.000 1 2 . . . . 196 D HB3 . 16480 1 815 . 1 1 76 76 ASP C C 13 178.047 0.000 1 1 . . . . 196 D C . 16480 1 816 . 1 1 76 76 ASP CA C 13 52.655 0.045 10 1 . . . . 196 D CA . 16480 1 817 . 1 1 76 76 ASP CB C 13 41.865 0.023 9 1 . . . . 196 D CB . 16480 1 818 . 1 1 76 76 ASP N N 15 120.294 0.017 19 1 . . . . 196 D N . 16480 1 819 . 1 1 77 77 GLY H H 1 9.308 0.003 18 1 . . . . 197 G H . 16480 1 820 . 1 1 77 77 GLY HA2 H 1 4.382 0.002 3 2 . . . . 197 G HA2 . 16480 1 821 . 1 1 77 77 GLY HA3 H 1 3.562 0.002 2 2 . . . . 197 G HA3 . 16480 1 822 . 1 1 77 77 GLY C C 13 174.149 0.000 1 1 . . . . 197 G C . 16480 1 823 . 1 1 77 77 GLY CA C 13 45.551 0.045 12 1 . . . . 197 G CA . 16480 1 824 . 1 1 77 77 GLY N N 15 110.907 0.018 18 1 . . . . 197 G N . 16480 1 825 . 1 1 78 78 GLY H H 1 7.606 0.002 7 1 . . . . 198 G H . 16480 1 826 . 1 1 78 78 GLY HA2 H 1 4.753 0.000 1 2 . . . . 198 G HA2 . 16480 1 827 . 1 1 78 78 GLY HA3 H 1 3.668 0.002 3 2 . . . . 198 G HA3 . 16480 1 828 . 1 1 78 78 GLY CA C 13 42.952 0.034 7 1 . . . . 198 G CA . 16480 1 829 . 1 1 78 78 GLY N N 15 107.217 0.009 7 1 . . . . 198 G N . 16480 1 830 . 1 1 79 79 PRO HA H 1 4.709 0.000 1 1 . . . . 199 P HA . 16480 1 831 . 1 1 79 79 PRO HB2 H 1 2.220 0.000 2 2 . . . . 199 P HB2 . 16480 1 832 . 1 1 79 79 PRO HB3 H 1 2.012 0.000 1 2 . . . . 199 P HB3 . 16480 1 833 . 1 1 79 79 PRO HD2 H 1 3.801 0.008 2 2 . . . . 199 P QD . 16480 1 834 . 1 1 79 79 PRO HD3 H 1 3.801 0.008 2 2 . . . . 199 P QD . 16480 1 835 . 1 1 79 79 PRO HG2 H 1 2.455 0.002 4 2 . . . . 199 P HG2 . 16480 1 836 . 1 1 79 79 PRO HG3 H 1 2.148 0.000 1 2 . . . . 199 P HG3 . 16480 1 837 . 1 1 79 79 PRO C C 13 174.817 0.000 1 1 . . . . 199 P C . 16480 1 838 . 1 1 79 79 PRO CA C 13 62.960 0.035 6 1 . . . . 199 P CA . 16480 1 839 . 1 1 79 79 PRO CB C 13 30.763 0.023 7 1 . . . . 199 P CB . 16480 1 840 . 1 1 79 79 PRO CD C 13 50.112 0.030 4 1 . . . . 199 P CD . 16480 1 841 . 1 1 79 79 PRO CG C 13 27.501 0.037 8 1 . . . . 199 P CG . 16480 1 842 . 1 1 80 80 ASP H H 1 10.452 0.003 25 1 . . . . 200 D H . 16480 1 843 . 1 1 80 80 ASP HA H 1 4.896 0.000 1 1 . . . . 200 D HA . 16480 1 844 . 1 1 80 80 ASP HB2 H 1 2.908 0.000 1 2 . . . . 200 D HB2 . 16480 1 845 . 1 1 80 80 ASP HB3 H 1 2.758 0.000 1 2 . . . . 200 D HB3 . 16480 1 846 . 1 1 80 80 ASP C C 13 177.241 0.000 1 1 . . . . 200 D C . 16480 1 847 . 1 1 80 80 ASP CA C 13 56.303 0.028 3 1 . . . . 200 D CA . 16480 1 848 . 1 1 80 80 ASP CB C 13 45.288 0.027 8 1 . . . . 200 D CB . 16480 1 849 . 1 1 80 80 ASP N N 15 127.688 0.026 25 1 . . . . 200 D N . 16480 1 850 . 1 1 81 81 CYS H H 1 8.505 0.002 13 1 . . . . 201 C H . 16480 1 851 . 1 1 81 81 CYS HA H 1 4.999 0.004 2 1 . . . . 201 C HA . 16480 1 852 . 1 1 81 81 CYS HB2 H 1 3.595 0.001 4 2 . . . . 201 C HB2 . 16480 1 853 . 1 1 81 81 CYS HB3 H 1 3.100 0.000 1 2 . . . . 201 C HB3 . 16480 1 854 . 1 1 81 81 CYS C C 13 178.212 0.000 1 1 . . . . 201 C C . 16480 1 855 . 1 1 81 81 CYS CA C 13 54.292 0.045 12 1 . . . . 201 C CA . 16480 1 856 . 1 1 81 81 CYS CB C 13 40.204 0.072 15 1 . . . . 201 C CB . 16480 1 857 . 1 1 81 81 CYS N N 15 118.620 0.035 13 1 . . . . 201 C N . 16480 1 858 . 1 1 82 82 LYS H H 1 10.718 0.002 18 1 . . . . 202 K H . 16480 1 859 . 1 1 82 82 LYS HA H 1 4.091 0.003 2 1 . . . . 202 K HA . 16480 1 860 . 1 1 82 82 LYS HB2 H 1 1.952 0.000 1 2 . . . . 202 K HB2 . 16480 1 861 . 1 1 82 82 LYS HB3 H 1 1.912 0.000 1 2 . . . . 202 K HB3 . 16480 1 862 . 1 1 82 82 LYS HD2 H 1 1.664 0.000 1 2 . . . . 202 K QD . 16480 1 863 . 1 1 82 82 LYS HD3 H 1 1.664 0.000 1 2 . . . . 202 K QD . 16480 1 864 . 1 1 82 82 LYS HE2 H 1 2.946 0.000 1 2 . . . . 202 K HE2 . 16480 1 865 . 1 1 82 82 LYS HE3 H 1 2.872 0.001 2 2 . . . . 202 K HE3 . 16480 1 866 . 1 1 82 82 LYS HG2 H 1 1.646 0.002 4 2 . . . . 202 K HG2 . 16480 1 867 . 1 1 82 82 LYS HG3 H 1 1.550 0.000 2 2 . . . . 202 K HG3 . 16480 1 868 . 1 1 82 82 LYS C C 13 177.352 0.000 1 1 . . . . 202 K C . 16480 1 869 . 1 1 82 82 LYS CA C 13 60.223 0.019 9 1 . . . . 202 K CA . 16480 1 870 . 1 1 82 82 LYS CB C 13 32.090 0.041 10 1 . . . . 202 K CB . 16480 1 871 . 1 1 82 82 LYS CD C 13 29.379 0.051 5 1 . . . . 202 K CD . 16480 1 872 . 1 1 82 82 LYS CE C 13 42.086 0.032 4 1 . . . . 202 K CE . 16480 1 873 . 1 1 82 82 LYS CG C 13 25.355 0.019 9 1 . . . . 202 K CG . 16480 1 874 . 1 1 82 82 LYS N N 15 128.606 0.015 18 1 . . . . 202 K N . 16480 1 875 . 1 1 83 83 ASP H H 1 7.783 0.003 25 1 . . . . 203 D H . 16480 1 876 . 1 1 83 83 ASP HB2 H 1 3.211 0.002 2 2 . . . . 203 D HB2 . 16480 1 877 . 1 1 83 83 ASP HB3 H 1 2.531 0.002 4 2 . . . . 203 D HB3 . 16480 1 878 . 1 1 83 83 ASP C C 13 177.483 0.000 1 1 . . . . 203 D C . 16480 1 879 . 1 1 83 83 ASP CA C 13 52.386 0.034 6 1 . . . . 203 D CA . 16480 1 880 . 1 1 83 83 ASP CB C 13 41.431 0.045 14 1 . . . . 203 D CB . 16480 1 881 . 1 1 83 83 ASP N N 15 113.051 0.021 25 1 . . . . 203 D N . 16480 1 882 . 1 1 84 84 LYS H H 1 8.091 0.002 23 1 . . . . 204 K H . 16480 1 883 . 1 1 84 84 LYS HA H 1 3.921 0.002 4 1 . . . . 204 K HA . 16480 1 884 . 1 1 84 84 LYS HB2 H 1 2.280 0.000 1 2 . . . . 204 K HB2 . 16480 1 885 . 1 1 84 84 LYS HB3 H 1 1.994 0.000 1 2 . . . . 204 K HB3 . 16480 1 886 . 1 1 84 84 LYS HD2 H 1 1.700 0.001 2 2 . . . . 204 K QD . 16480 1 887 . 1 1 84 84 LYS HD3 H 1 1.700 0.001 2 2 . . . . 204 K QD . 16480 1 888 . 1 1 84 84 LYS HE2 H 1 2.959 0.000 1 2 . . . . 204 K QE . 16480 1 889 . 1 1 84 84 LYS HE3 H 1 2.959 0.000 1 2 . . . . 204 K QE . 16480 1 890 . 1 1 84 84 LYS HG2 H 1 1.327 0.000 1 2 . . . . 204 K QG . 16480 1 891 . 1 1 84 84 LYS HG3 H 1 1.327 0.000 1 2 . . . . 204 K QG . 16480 1 892 . 1 1 84 84 LYS C C 13 177.999 0.000 1 1 . . . . 204 K C . 16480 1 893 . 1 1 84 84 LYS CA C 13 58.467 0.018 15 1 . . . . 204 K CA . 16480 1 894 . 1 1 84 84 LYS CB C 13 30.440 0.117 11 1 . . . . 204 K CB . 16480 1 895 . 1 1 84 84 LYS CD C 13 29.719 0.089 5 1 . . . . 204 K CD . 16480 1 896 . 1 1 84 84 LYS CE C 13 42.150 0.095 3 1 . . . . 204 K CE . 16480 1 897 . 1 1 84 84 LYS CG C 13 25.465 0.102 6 1 . . . . 204 K CG . 16480 1 898 . 1 1 84 84 LYS N N 15 111.001 0.015 23 1 . . . . 204 K N . 16480 1 899 . 1 1 85 85 SER H H 1 8.865 0.006 22 1 . . . . 205 S H . 16480 1 900 . 1 1 85 85 SER HA H 1 4.093 0.000 1 1 . . . . 205 S HA . 16480 1 901 . 1 1 85 85 SER HB2 H 1 4.289 0.000 1 2 . . . . 205 S HB2 . 16480 1 902 . 1 1 85 85 SER HB3 H 1 4.268 0.000 1 2 . . . . 205 S HB3 . 16480 1 903 . 1 1 85 85 SER C C 13 176.453 0.000 1 1 . . . . 205 S C . 16480 1 904 . 1 1 85 85 SER CA C 13 62.355 0.014 3 1 . . . . 205 S CA . 16480 1 905 . 1 1 85 85 SER CB C 13 62.897 0.121 4 1 . . . . 205 S CB . 16480 1 906 . 1 1 85 85 SER N N 15 115.439 0.020 22 1 . . . . 205 S N . 16480 1 907 . 1 1 86 86 ASP H H 1 9.950 0.002 20 1 . . . . 206 D H . 16480 1 908 . 1 1 86 86 ASP HA H 1 4.067 0.000 2 1 . . . . 206 D HA . 16480 1 909 . 1 1 86 86 ASP HB2 H 1 3.239 0.002 2 2 . . . . 206 D HB2 . 16480 1 910 . 1 1 86 86 ASP HB3 H 1 2.620 0.000 1 2 . . . . 206 D HB3 . 16480 1 911 . 1 1 86 86 ASP C C 13 176.233 0.000 1 1 . . . . 206 D C . 16480 1 912 . 1 1 86 86 ASP CA C 13 55.519 0.063 9 1 . . . . 206 D CA . 16480 1 913 . 1 1 86 86 ASP CB C 13 40.059 0.040 12 1 . . . . 206 D CB . 16480 1 914 . 1 1 86 86 ASP N N 15 116.454 0.016 20 1 . . . . 206 D N . 16480 1 915 . 1 1 87 87 GLU H H 1 7.822 0.003 21 1 . . . . 207 E H . 16480 1 916 . 1 1 87 87 GLU HA H 1 4.855 0.000 1 1 . . . . 207 E HA . 16480 1 917 . 1 1 87 87 GLU HB2 H 1 2.578 0.000 1 2 . . . . 207 E HB2 . 16480 1 918 . 1 1 87 87 GLU HB3 H 1 1.585 0.000 1 2 . . . . 207 E HB3 . 16480 1 919 . 1 1 87 87 GLU HG2 H 1 2.086 0.007 4 2 . . . . 207 E HG2 . 16480 1 920 . 1 1 87 87 GLU HG3 H 1 1.907 0.002 4 2 . . . . 207 E HG3 . 16480 1 921 . 1 1 87 87 GLU C C 13 175.494 0.000 1 1 . . . . 207 E C . 16480 1 922 . 1 1 87 87 GLU CA C 13 54.494 0.077 10 1 . . . . 207 E CA . 16480 1 923 . 1 1 87 87 GLU CB C 13 29.619 0.037 9 1 . . . . 207 E CB . 16480 1 924 . 1 1 87 87 GLU CG C 13 36.348 0.048 13 1 . . . . 207 E CG . 16480 1 925 . 1 1 87 87 GLU N N 15 117.424 0.029 21 1 . . . . 207 E N . 16480 1 926 . 1 1 88 88 GLU H H 1 6.990 0.002 19 1 . . . . 208 E H . 16480 1 927 . 1 1 88 88 GLU HA H 1 4.514 0.000 1 1 . . . . 208 E HA . 16480 1 928 . 1 1 88 88 GLU HB2 H 1 2.106 0.000 1 2 . . . . 208 E HB2 . 16480 1 929 . 1 1 88 88 GLU HB3 H 1 1.967 0.000 1 2 . . . . 208 E HB3 . 16480 1 930 . 1 1 88 88 GLU HG2 H 1 2.377 0.001 2 2 . . . . 208 E HG2 . 16480 1 931 . 1 1 88 88 GLU HG3 H 1 2.285 0.002 2 2 . . . . 208 E HG3 . 16480 1 932 . 1 1 88 88 GLU CA C 13 55.260 0.049 4 1 . . . . 208 E CA . 16480 1 933 . 1 1 88 88 GLU CB C 13 31.845 0.060 10 1 . . . . 208 E CB . 16480 1 934 . 1 1 88 88 GLU CG C 13 36.265 0.023 7 1 . . . . 208 E CG . 16480 1 935 . 1 1 88 88 GLU N N 15 119.431 0.006 19 1 . . . . 208 E N . 16480 1 936 . 1 1 89 89 ASN H H 1 9.205 0.004 5 1 . . . . 209 N H . 16480 1 937 . 1 1 89 89 ASN HA H 1 4.502 0.002 2 1 . . . . 209 N HA . 16480 1 938 . 1 1 89 89 ASN HB2 H 1 3.044 0.000 1 2 . . . . 209 N HB2 . 16480 1 939 . 1 1 89 89 ASN HB3 H 1 2.993 0.000 1 2 . . . . 209 N HB3 . 16480 1 940 . 1 1 89 89 ASN HD21 H 1 7.753 0.003 7 2 . . . . 209 N HD21 . 16480 1 941 . 1 1 89 89 ASN HD22 H 1 7.018 0.002 8 2 . . . . 209 N HD22 . 16480 1 942 . 1 1 89 89 ASN C C 13 175.211 0.000 1 1 . . . . 209 N C . 16480 1 943 . 1 1 89 89 ASN CA C 13 54.473 0.038 11 1 . . . . 209 N CA . 16480 1 944 . 1 1 89 89 ASN CB C 13 37.025 0.041 10 1 . . . . 209 N CB . 16480 1 945 . 1 1 89 89 ASN N N 15 117.967 0.054 5 1 . . . . 209 N N . 16480 1 946 . 1 1 89 89 ASN ND2 N 15 113.759 0.043 9 1 . . . . 209 N ND2 . 16480 1 947 . 1 1 90 90 CYS H H 1 8.308 0.004 15 1 . . . . 210 C H . 16480 1 948 . 1 1 90 90 CYS HA H 1 4.613 0.000 1 1 . . . . 210 C HA . 16480 1 949 . 1 1 90 90 CYS HB2 H 1 3.114 0.000 1 2 . . . . 210 C HB2 . 16480 1 950 . 1 1 90 90 CYS HB3 H 1 2.819 0.000 1 2 . . . . 210 C HB3 . 16480 1 951 . 1 1 90 90 CYS C C 13 175.006 0.000 1 1 . . . . 210 C C . 16480 1 952 . 1 1 90 90 CYS CA C 13 56.115 0.105 5 1 . . . . 210 C CA . 16480 1 953 . 1 1 90 90 CYS CB C 13 40.855 0.022 6 1 . . . . 210 C CB . 16480 1 954 . 1 1 90 90 CYS N N 15 116.140 0.028 15 1 . . . . 210 C N . 16480 1 955 . 1 1 91 91 ALA H H 1 8.412 0.007 9 1 . . . . 211 A H . 16480 1 956 . 1 1 91 91 ALA HA H 1 4.420 0.001 2 1 . . . . 211 A HA . 16480 1 957 . 1 1 91 91 ALA HB1 H 1 1.421 0.002 4 1 . . . . 211 A MB . 16480 1 958 . 1 1 91 91 ALA HB2 H 1 1.421 0.002 4 1 . . . . 211 A MB . 16480 1 959 . 1 1 91 91 ALA HB3 H 1 1.421 0.002 4 1 . . . . 211 A MB . 16480 1 960 . 1 1 91 91 ALA C C 13 177.439 0.000 1 1 . . . . 211 A C . 16480 1 961 . 1 1 91 91 ALA CA C 13 52.598 0.023 7 1 . . . . 211 A CA . 16480 1 962 . 1 1 91 91 ALA CB C 13 19.253 0.028 9 1 . . . . 211 A CB . 16480 1 963 . 1 1 91 91 ALA N N 15 124.763 0.053 9 1 . . . . 211 A N . 16480 1 964 . 1 1 92 92 VAL H H 1 8.086 0.005 15 1 . . . . 212 V H . 16480 1 965 . 1 1 92 92 VAL HA H 1 4.166 0.001 4 1 . . . . 212 V HA . 16480 1 966 . 1 1 92 92 VAL HB H 1 2.120 0.002 2 1 . . . . 212 V HB . 16480 1 967 . 1 1 92 92 VAL HG11 H 1 0.981 0.000 1 2 . . . . 212 V MG1 . 16480 1 968 . 1 1 92 92 VAL HG12 H 1 0.981 0.000 1 2 . . . . 212 V MG1 . 16480 1 969 . 1 1 92 92 VAL HG13 H 1 0.981 0.000 1 2 . . . . 212 V MG1 . 16480 1 970 . 1 1 92 92 VAL HG21 H 1 0.989 0.000 3 2 . . . . 212 V MG2 . 16480 1 971 . 1 1 92 92 VAL HG22 H 1 0.989 0.000 3 2 . . . . 212 V MG2 . 16480 1 972 . 1 1 92 92 VAL HG23 H 1 0.989 0.000 3 2 . . . . 212 V MG2 . 16480 1 973 . 1 1 92 92 VAL C C 13 175.757 0.000 1 1 . . . . 212 V C . 16480 1 974 . 1 1 92 92 VAL CA C 13 62.119 0.040 9 1 . . . . 212 V CA . 16480 1 975 . 1 1 92 92 VAL CB C 13 32.979 0.027 7 1 . . . . 212 V CB . 16480 1 976 . 1 1 92 92 VAL CG1 C 13 20.476 0.021 2 2 . . . . 212 V CG1 . 16480 1 977 . 1 1 92 92 VAL CG2 C 13 21.290 0.004 4 2 . . . . 212 V CG2 . 16480 1 978 . 1 1 92 92 VAL N N 15 118.858 0.023 15 1 . . . . 212 V N . 16480 1 979 . 1 1 93 93 ALA H H 1 8.403 0.002 13 1 . . . . 213 A H . 16480 1 980 . 1 1 93 93 ALA HA H 1 4.496 0.002 2 1 . . . . 213 A HA . 16480 1 981 . 1 1 93 93 ALA HB1 H 1 1.462 0.001 4 1 . . . . 213 A MB . 16480 1 982 . 1 1 93 93 ALA HB2 H 1 1.462 0.001 4 1 . . . . 213 A MB . 16480 1 983 . 1 1 93 93 ALA HB3 H 1 1.462 0.001 4 1 . . . . 213 A MB . 16480 1 984 . 1 1 93 93 ALA C C 13 176.973 0.000 1 1 . . . . 213 A C . 16480 1 985 . 1 1 93 93 ALA CA C 13 52.522 0.009 7 1 . . . . 213 A CA . 16480 1 986 . 1 1 93 93 ALA CB C 13 19.511 0.037 9 1 . . . . 213 A CB . 16480 1 987 . 1 1 93 93 ALA N N 15 128.070 0.007 13 1 . . . . 213 A N . 16480 1 988 . 1 1 94 94 THR H H 1 7.802 0.003 16 1 . . . . 214 T H . 16480 1 989 . 1 1 94 94 THR HA H 1 4.197 0.001 4 1 . . . . 214 T HA . 16480 1 990 . 1 1 94 94 THR HB H 1 4.300 0.001 4 1 . . . . 214 T HB . 16480 1 991 . 1 1 94 94 THR HG21 H 1 1.219 0.000 2 1 . . . . 214 T MG . 16480 1 992 . 1 1 94 94 THR HG22 H 1 1.219 0.000 2 1 . . . . 214 T MG . 16480 1 993 . 1 1 94 94 THR HG23 H 1 1.219 0.000 2 1 . . . . 214 T MG . 16480 1 994 . 1 1 94 94 THR CA C 13 63.112 0.006 6 1 . . . . 214 T CA . 16480 1 995 . 1 1 94 94 THR CB C 13 70.861 0.008 6 1 . . . . 214 T CB . 16480 1 996 . 1 1 94 94 THR CG2 C 13 22.076 0.005 2 1 . . . . 214 T CG2 . 16480 1 997 . 1 1 94 94 THR N N 15 118.578 0.020 16 1 . . . . 214 T N . 16480 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 16480 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 1 '2D 1H-15N HSQC' . . . 16480 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 4 4 VAL H H 1 . 1 1 4 4 VAL N N 15 0.408 0.2 . . 1 124 VAL H 1 124 VAL N 16480 1 2 . 1 1 5 5 LEU H H 1 . 1 1 5 5 LEU N N 15 0.188 0.03 . . 1 125 LEU H 1 125 LEU N 16480 1 3 . 1 1 6 6 THR H H 1 . 1 1 6 6 THR N N 15 0.233 0.044 . . 1 126 THR H 1 126 THR N 16480 1 4 . 1 1 11 11 SER H H 1 . 1 1 11 11 SER N N 15 0.618 0.043 . . 1 131 SER H 1 131 SER N 16480 1 5 . 1 1 12 12 PHE H H 1 . 1 1 12 12 PHE N N 15 0.694 0.067 . . 1 132 PHE H 1 132 PHE N 16480 1 6 . 1 1 13 13 GLN H H 1 . 1 1 13 13 GLN N N 15 0.702 0.018 . . 1 133 GLN H 1 133 GLN N 16480 1 7 . 1 1 14 14 CYS H H 1 . 1 1 14 14 CYS N N 15 0.686 0.055 . . 1 134 CYS H 1 134 CYS N 16480 1 8 . 1 1 15 15 ASN H H 1 . 1 1 15 15 ASN N N 15 0.728 0.091 . . 1 135 ASN H 1 135 ASN N 16480 1 9 . 1 1 17 17 SER H H 1 . 1 1 17 17 SER N N 15 0.73 0.099 . . 1 137 SER H 1 137 SER N 16480 1 10 . 1 1 18 18 THR H H 1 . 1 1 18 18 THR N N 15 0.691 0.031 . . 1 138 THR H 1 138 THR N 16480 1 11 . 1 1 19 19 CYS H H 1 . 1 1 19 19 CYS N N 15 0.714 0.08 . . 1 139 CYS H 1 139 CYS N 16480 1 12 . 1 1 20 20 ILE H H 1 . 1 1 20 20 ILE N N 15 0.659 0.102 . . 1 140 ILE H 1 140 ILE N 16480 1 13 . 1 1 22 22 GLN H H 1 . 1 1 22 22 GLN N N 15 0.613 0.016 . . 1 142 GLN H 1 142 GLN N 16480 1 14 . 1 1 23 23 LEU H H 1 . 1 1 23 23 LEU N N 15 0.734 0.091 . . 1 143 LEU H 1 143 LEU N 16480 1 15 . 1 1 24 24 TRP H H 1 . 1 1 24 24 TRP N N 15 0.601 0.151 . . 1 144 TRP H 1 144 TRP N 16480 1 16 . 1 1 25 25 ALA H H 1 . 1 1 25 25 ALA N N 15 0.7 0.04 . . 1 145 ALA H 1 145 ALA N 16480 1 17 . 1 1 26 26 CYS H H 1 . 1 1 26 26 CYS N N 15 0.704 0.029 . . 1 146 CYS H 1 146 CYS N 16480 1 18 . 1 1 27 27 ASP H H 1 . 1 1 27 27 ASP N N 15 0.719 0.026 . . 1 147 ASP H 1 147 ASP N 16480 1 19 . 1 1 28 28 ASN H H 1 . 1 1 28 28 ASN N N 15 0.724 0.028 . . 1 148 ASN H 1 148 ASN N 16480 1 20 . 1 1 29 29 ASP H H 1 . 1 1 29 29 ASP N N 15 0.666 0.019 . . 1 149 ASP H 1 149 ASP N 16480 1 21 . 1 1 31 31 ASP H H 1 . 1 1 31 31 ASP N N 15 0.667 0.117 . . 1 151 ASP H 1 151 ASP N 16480 1 22 . 1 1 32 32 CYS H H 1 . 1 1 32 32 CYS N N 15 0.728 0.044 . . 1 152 CYS H 1 152 CYS N 16480 1 23 . 1 1 34 34 ASP H H 1 . 1 1 34 34 ASP N N 15 0.653 0.107 . . 1 154 ASP H 1 154 ASP N 16480 1 24 . 1 1 35 35 GLY H H 1 . 1 1 35 35 GLY N N 15 0.664 0.017 . . 1 155 GLY H 1 155 GLY N 16480 1 25 . 1 1 36 36 SER H H 1 . 1 1 36 36 SER N N 15 0.609 0.045 . . 1 156 SER H 1 156 SER N 16480 1 26 . 1 1 37 37 ASP H H 1 . 1 1 37 37 ASP N N 15 0.705 0.118 . . 1 157 ASP H 1 157 ASP N 16480 1 27 . 1 1 38 38 GLU H H 1 . 1 1 38 38 GLU N N 15 0.676 0.058 . . 1 158 GLU H 1 158 GLU N 16480 1 28 . 1 1 39 39 TRP H H 1 . 1 1 39 39 TRP N N 15 0.719 0.031 . . 1 159 TRP H 1 159 TRP N 16480 1 29 . 1 1 41 41 GLN H H 1 . 1 1 41 41 GLN N N 15 0.777 0.035 . . 1 161 GLN H 1 161 GLN N 16480 1 30 . 1 1 42 42 ARG H H 1 . 1 1 42 42 ARG N N 15 0.66 0.073 . . 1 162 ARG H 1 162 ARG N 16480 1 31 . 1 1 43 43 CYS H H 1 . 1 1 43 43 CYS N N 15 0.638 0.118 . . 1 163 CYS H 1 163 CYS N 16480 1 32 . 1 1 46 46 LEU H H 1 . 1 1 46 46 LEU N N 15 0.532 0.01 . . 1 166 LEU H 1 166 LEU N 16480 1 33 . 1 1 47 47 TYR H H 1 . 1 1 47 47 TYR N N 15 0.446 0.064 . . 1 167 TYR H 1 167 TYR N 16480 1 34 . 1 1 48 48 VAL H H 1 . 1 1 48 48 VAL N N 15 0.366 0.054 . . 1 168 VAL H 1 168 VAL N 16480 1 35 . 1 1 49 49 PHE H H 1 . 1 1 49 49 PHE N N 15 0.309 0.015 . . 1 169 PHE H 1 169 PHE N 16480 1 36 . 1 1 50 50 GLN H H 1 . 1 1 50 50 GLN N N 15 0.258 0.209 . . 1 170 GLN H 1 170 GLN N 16480 1 37 . 1 1 56 56 CYS H H 1 . 1 1 56 56 CYS N N 15 0.517 0.095 . . 1 176 CYS H 1 176 CYS N 16480 1 38 . 1 1 57 57 SER H H 1 . 1 1 57 57 SER N N 15 0.688 0.04 . . 1 177 SER H 1 177 SER N 16480 1 39 . 1 1 59 59 PHE H H 1 . 1 1 59 59 PHE N N 15 0.544 0.06 . . 1 179 PHE H 1 179 PHE N 16480 1 40 . 1 1 60 60 GLU H H 1 . 1 1 60 60 GLU N N 15 0.626 0.038 . . 1 180 GLU H 1 180 GLU N 16480 1 41 . 1 1 61 61 PHE H H 1 . 1 1 61 61 PHE N N 15 0.711 0.038 . . 1 181 PHE H 1 181 PHE N 16480 1 42 . 1 1 62 62 HIS H H 1 . 1 1 62 62 HIS N N 15 0.68 0.029 . . 1 182 HIS H 1 182 HIS N 16480 1 43 . 1 1 63 63 CYS H H 1 . 1 1 63 63 CYS N N 15 0.671 0.026 . . 1 183 CYS H 1 183 CYS N 16480 1 44 . 1 1 64 64 LEU H H 1 . 1 1 64 64 LEU N N 15 0.687 0.043 . . 1 184 LEU H 1 184 LEU N 16480 1 45 . 1 1 65 65 SER H H 1 . 1 1 65 65 SER N N 15 0.77 0.015 . . 1 185 SER H 1 185 SER N 16480 1 46 . 1 1 66 66 GLY H H 1 . 1 1 66 66 GLY N N 15 0.659 0.051 . . 1 186 GLY H 1 186 GLY N 16480 1 47 . 1 1 67 67 GLU H H 1 . 1 1 67 67 GLU N N 15 0.756 0.018 . . 1 187 GLU H 1 187 GLU N 16480 1 48 . 1 1 69 69 ILE H H 1 . 1 1 69 69 ILE N N 15 0.69 0.001 . . 1 189 ILE H 1 189 ILE N 16480 1 49 . 1 1 70 70 HIS H H 1 . 1 1 70 70 HIS N N 15 0.672 0.042 . . 1 190 HIS H 1 190 HIS N 16480 1 50 . 1 1 71 71 SER H H 1 . 1 1 71 71 SER N N 15 0.687 0.035 . . 1 191 SER H 1 191 SER N 16480 1 51 . 1 1 72 72 SER H H 1 . 1 1 72 72 SER N N 15 0.749 0.115 . . 1 192 SER H 1 192 SER N 16480 1 52 . 1 1 74 74 ARG H H 1 . 1 1 74 74 ARG N N 15 0.7 0.018 . . 1 194 ARG H 1 194 ARG N 16480 1 53 . 1 1 75 75 CYS H H 1 . 1 1 75 75 CYS N N 15 0.661 0.024 . . 1 195 CYS H 1 195 CYS N 16480 1 54 . 1 1 76 76 ASP H H 1 . 1 1 76 76 ASP N N 15 0.718 0.049 . . 1 196 ASP H 1 196 ASP N 16480 1 55 . 1 1 77 77 GLY H H 1 . 1 1 77 77 GLY N N 15 0.697 0.012 . . 1 197 GLY H 1 197 GLY N 16480 1 56 . 1 1 78 78 GLY H H 1 . 1 1 78 78 GLY N N 15 0.679 0.019 . . 1 198 GLY H 1 198 GLY N 16480 1 57 . 1 1 80 80 ASP H H 1 . 1 1 80 80 ASP N N 15 0.638 0.052 . . 1 200 ASP H 1 200 ASP N 16480 1 58 . 1 1 82 82 LYS H H 1 . 1 1 82 82 LYS N N 15 0.773 0.036 . . 1 202 LYS H 1 202 LYS N 16480 1 59 . 1 1 83 83 ASP H H 1 . 1 1 83 83 ASP N N 15 0.57 0.047 . . 1 203 ASP H 1 203 ASP N 16480 1 60 . 1 1 84 84 LYS H H 1 . 1 1 84 84 LYS N N 15 0.695 0.018 . . 1 204 LYS H 1 204 LYS N 16480 1 61 . 1 1 85 85 SER H H 1 . 1 1 85 85 SER N N 15 0.707 0.08 . . 1 205 SER H 1 205 SER N 16480 1 62 . 1 1 86 86 ASP H H 1 . 1 1 86 86 ASP N N 15 0.678 0.022 . . 1 206 ASP H 1 206 ASP N 16480 1 63 . 1 1 87 87 GLU H H 1 . 1 1 87 87 GLU N N 15 0.722 0.077 . . 1 207 GLU H 1 207 GLU N 16480 1 64 . 1 1 88 88 GLU H H 1 . 1 1 88 88 GLU N N 15 0.697 0.018 . . 1 208 GLU H 1 208 GLU N 16480 1 65 . 1 1 90 90 CYS H H 1 . 1 1 90 90 CYS N N 15 0.586 0.119 . . 1 210 CYS H 1 210 CYS N 16480 1 66 . 1 1 91 91 ALA H H 1 . 1 1 91 91 ALA N N 15 0.356 0.144 . . 1 211 ALA H 1 211 ALA N 16480 1 67 . 1 1 92 92 VAL H H 1 . 1 1 92 92 VAL N N 15 -0.348 0.084 . . 1 212 VAL H 1 212 VAL N 16480 1 68 . 1 1 93 93 ALA H H 1 . 1 1 93 93 ALA N N 15 -0.776 0.104 . . 1 213 ALA H 1 213 ALA N 16480 1 69 . 1 1 94 94 THR H H 1 . 1 1 94 94 THR N N 15 -1.523 0.027 . . 1 214 THR H 1 214 THR N 16480 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 16480 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 1 '2D 1H-15N HSQC' . . . 16480 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 4 4 VAL N N 15 860.5 26.3 . 1 124 VAL N 16480 1 2 . 1 1 5 5 LEU N N 15 777.3 37.9 . 1 125 LEU N 16480 1 3 . 1 1 6 6 THR N N 15 862.9 74.7 . 1 126 THR N 16480 1 4 . 1 1 11 11 SER N N 15 588.2 18.3 . 1 131 SER N 16480 1 5 . 1 1 12 12 PHE N N 15 575.9 20.8 . 1 132 PHE N 16480 1 6 . 1 1 13 13 GLN N N 15 564.3 16.9 . 1 133 GLN N 16480 1 7 . 1 1 14 14 CYS N N 15 566.8 17.5 . 1 134 CYS N 16480 1 8 . 1 1 15 15 ASN N N 15 588.7 35.9 . 1 135 ASN N 16480 1 9 . 1 1 16 16 SER N N 15 712.6 441 . 1 136 SER N 16480 1 10 . 1 1 17 17 SER N N 15 559.9 17.9 . 1 137 SER N 16480 1 11 . 1 1 18 18 THR N N 15 572.2 28.8 . 1 138 THR N 16480 1 12 . 1 1 19 19 CYS N N 15 596 12.8 . 1 139 CYS N 16480 1 13 . 1 1 20 20 ILE N N 15 604.8 33 . 1 140 ILE N 16480 1 14 . 1 1 22 22 GLN N N 15 553.6 11.2 . 1 142 GLN N 16480 1 15 . 1 1 23 23 LEU N N 15 537.6 7.97 . 1 143 LEU N 16480 1 16 . 1 1 24 24 TRP N N 15 550.8 7.29 . 1 144 TRP N 16480 1 17 . 1 1 25 25 ALA N N 15 511.3 5.89 . 1 145 ALA N 16480 1 18 . 1 1 26 26 CYS N N 15 541.4 6.78 . 1 146 CYS N 16480 1 19 . 1 1 27 27 ASP N N 15 547 11 . 1 147 ASP N 16480 1 20 . 1 1 28 28 ASN N N 15 558.6 25.3 . 1 148 ASN N 16480 1 21 . 1 1 29 29 ASP N N 15 610.3 6.77 . 1 149 ASP N 16480 1 22 . 1 1 31 31 ASP N N 15 620.6 28.8 . 1 151 ASP N 16480 1 23 . 1 1 32 32 CYS N N 15 638.1 15.6 . 1 152 CYS N 16480 1 24 . 1 1 34 34 ASP N N 15 513.6 25.6 . 1 154 ASP N 16480 1 25 . 1 1 35 35 GLY N N 15 576.5 10.9 . 1 155 GLY N 16480 1 26 . 1 1 36 36 SER N N 15 565.9 20 . 1 156 SER N 16480 1 27 . 1 1 37 37 ASP N N 15 518 18.8 . 1 157 ASP N 16480 1 28 . 1 1 38 38 GLU N N 15 582.8 9.64 . 1 158 GLU N 16480 1 29 . 1 1 39 39 TRP N N 15 588.5 13.6 . 1 159 TRP N 16480 1 30 . 1 1 41 41 GLN N N 15 281.8 60.7 . 1 161 GLN N 16480 1 31 . 1 1 42 42 ARG N N 15 553.6 22.2 . 1 162 ARG N 16480 1 32 . 1 1 43 43 CYS N N 15 611.3 17.6 . 1 163 CYS N 16480 1 33 . 1 1 46 46 LEU N N 15 595.4 21.3 . 1 166 LEU N 16480 1 34 . 1 1 47 47 TYR N N 15 632.3 14.8 . 1 167 TYR N 16480 1 35 . 1 1 48 48 VAL N N 15 617.2 20.7 . 1 168 VAL N 16480 1 36 . 1 1 49 49 PHE N N 15 653.6 19 . 1 169 PHE N 16480 1 37 . 1 1 50 50 GLN N N 15 973.6 99.5 . 1 170 GLN N 16480 1 38 . 1 1 54 54 SER N N 15 428 124 . 1 174 SER N 16480 1 39 . 1 1 56 56 CYS N N 15 603.6 14.7 . 1 176 CYS N 16480 1 40 . 1 1 57 57 SER N N 15 576.2 10.9 . 1 177 SER N 16480 1 41 . 1 1 59 59 PHE N N 15 543.6 28.7 . 1 179 PHE N 16480 1 42 . 1 1 60 60 GLU N N 15 627.5 16.9 . 1 180 GLU N 16480 1 43 . 1 1 61 61 PHE N N 15 565 11.1 . 1 181 PHE N 16480 1 44 . 1 1 62 62 HIS N N 15 539.5 11.4 . 1 182 HIS N 16480 1 45 . 1 1 63 63 CYS N N 15 558.8 11.8 . 1 183 CYS N 16480 1 46 . 1 1 64 64 LEU N N 15 549 11 . 1 184 LEU N 16480 1 47 . 1 1 65 65 SER N N 15 560.2 13.3 . 1 185 SER N 16480 1 48 . 1 1 66 66 GLY N N 15 545.3 6.29 . 1 186 GLY N 16480 1 49 . 1 1 67 67 GLU N N 15 587.8 57.1 . 1 187 GLU N 16480 1 50 . 1 1 69 69 ILE N N 15 553.8 10.1 . 1 189 ILE N 16480 1 51 . 1 1 70 70 HIS N N 15 536 18.6 . 1 190 HIS N 16480 1 52 . 1 1 71 71 SER N N 15 570.1 9.78 . 1 191 SER N 16480 1 53 . 1 1 72 72 SER N N 15 514.1 78 . 1 192 SER N 16480 1 54 . 1 1 74 74 ARG N N 15 533.3 14.2 . 1 194 ARG N 16480 1 55 . 1 1 75 75 CYS N N 15 548.7 6.23 . 1 195 CYS N 16480 1 56 . 1 1 76 76 ASP N N 15 564.7 13.6 . 1 196 ASP N 16480 1 57 . 1 1 77 77 GLY N N 15 571.1 11.7 . 1 197 GLY N 16480 1 58 . 1 1 78 78 GLY N N 15 605.2 8.55 . 1 198 GLY N 16480 1 59 . 1 1 80 80 ASP N N 15 605.1 12.8 . 1 200 ASP N 16480 1 60 . 1 1 82 82 LYS N N 15 539.4 26.1 . 1 202 LYS N 16480 1 61 . 1 1 83 83 ASP N N 15 544.7 7.38 . 1 203 ASP N 16480 1 62 . 1 1 84 84 LYS N N 15 529 6.31 . 1 204 LYS N 16480 1 63 . 1 1 85 85 SER N N 15 527.4 8.4 . 1 205 SER N 16480 1 64 . 1 1 86 86 ASP N N 15 504.1 7.22 . 1 206 ASP N 16480 1 65 . 1 1 87 87 GLU N N 15 565.1 4.71 . 1 207 GLU N 16480 1 66 . 1 1 88 88 GLU N N 15 602.1 13.8 . 1 208 GLU N 16480 1 67 . 1 1 89 89 ASN N N 15 0.617 0.077 . 1 209 ASN N 16480 1 68 . 1 1 90 90 CYS N N 15 641.4 30.3 . 1 210 CYS N 16480 1 69 . 1 1 91 91 ALA N N 15 379.3 64.5 . 1 211 ALA N 16480 1 70 . 1 1 92 92 VAL N N 15 955.8 23.4 . 1 212 VAL N 16480 1 71 . 1 1 93 93 ALA N N 15 1090 70.3 . 1 213 ALA N 16480 1 72 . 1 1 94 94 THR N N 15 1524 62.7 . 1 214 THR N 16480 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 16480 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method TSP _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nz _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '2D 1H-15N HSQC' . . . 16480 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 4 4 VAL N N 15 219.1 18.9 . . . 1 124 VAL N 16480 1 2 . 1 1 5 5 LEU N N 15 173.3 22.1 . . . 1 125 LEU N 16480 1 3 . 1 1 6 6 THR N N 15 133.2 9.05 . . . 1 126 THR N 16480 1 4 . 1 1 11 11 SER N N 15 90.11 2.26 . . . 1 131 SER N 16480 1 5 . 1 1 12 12 PHE N N 15 72.06 2.06 . . . 1 132 PHE N 16480 1 6 . 1 1 13 13 GLN N N 15 72.48 2.55 . . . 1 133 GLN N 16480 1 7 . 1 1 14 14 CYS N N 15 65.71 2.42 . . . 1 134 CYS N 16480 1 8 . 1 1 15 15 ASN N N 15 34.29 2.29 . . . 1 135 ASN N 16480 1 9 . 1 1 16 16 SER N N 15 33 17 . . . 1 136 SER N 16480 1 10 . 1 1 17 17 SER N N 15 82.25 4.31 . . . 1 137 SER N 16480 1 11 . 1 1 18 18 THR N N 15 85.43 6.22 . . . 1 138 THR N 16480 1 12 . 1 1 19 19 CYS N N 15 56.74 1.13 . . . 1 139 CYS N 16480 1 13 . 1 1 20 20 ILE N N 15 56.11 1.26 . . . 1 140 ILE N 16480 1 14 . 1 1 22 22 GLN N N 15 73.58 1.61 . . . 1 142 GLN N 16480 1 15 . 1 1 23 23 LEU N N 15 73.95 2.24 . . . 1 143 LEU N 16480 1 16 . 1 1 24 24 TRP N N 15 76.63 2.33 . . . 1 144 TRP N 16480 1 17 . 1 1 25 25 ALA N N 15 73.31 1.85 . . . 1 145 ALA N 16480 1 18 . 1 1 26 26 CYS N N 15 64.75 2.11 . . . 1 146 CYS N 16480 1 19 . 1 1 27 27 ASP N N 15 68.26 1.71 . . . 1 147 ASP N 16480 1 20 . 1 1 28 28 ASN N N 15 83.49 1.68 . . . 1 148 ASN N 16480 1 21 . 1 1 29 29 ASP N N 15 88.1 2.37 . . . 1 149 ASP N 16480 1 22 . 1 1 31 31 ASP N N 15 63.59 1.78 . . . 1 151 ASP N 16480 1 23 . 1 1 32 32 CYS N N 15 76.03 2.65 . . . 1 152 CYS N 16480 1 24 . 1 1 34 34 ASP N N 15 78.5 7.17 . . . 1 154 ASP N 16480 1 25 . 1 1 35 35 GLY N N 15 77.86 1.54 . . . 1 155 GLY N 16480 1 26 . 1 1 36 36 SER N N 15 82.41 5.88 . . . 1 156 SER N 16480 1 27 . 1 1 37 37 ASP N N 15 65.03 2.49 . . . 1 157 ASP N 16480 1 28 . 1 1 38 38 GLU N N 15 75.91 2.86 . . . 1 158 GLU N 16480 1 29 . 1 1 39 39 TRP N N 15 75.66 2.45 . . . 1 159 TRP N 16480 1 30 . 1 1 41 41 GLN N N 15 40.88 2.25 . . . 1 161 GLN N 16480 1 31 . 1 1 42 42 ARG N N 15 80.23 5.69 . . . 1 162 ARG N 16480 1 32 . 1 1 43 43 CYS N N 15 91.76 4.35 . . . 1 163 CYS N 16480 1 33 . 1 1 46 46 LEU N N 15 109.6 13.5 . . . 1 166 LEU N 16480 1 34 . 1 1 47 47 TYR N N 15 102.8 7.42 . . . 1 167 TYR N 16480 1 35 . 1 1 48 48 VAL N N 15 100.6 6.96 . . . 1 168 VAL N 16480 1 36 . 1 1 49 49 PHE N N 15 114.2 9.51 . . . 1 169 PHE N 16480 1 37 . 1 1 50 50 GLN N N 15 167.2 10.1 . . . 1 170 GLN N 16480 1 38 . 1 1 54 54 SER N N 15 232.8 178 . . . 1 174 SER N 16480 1 39 . 1 1 56 56 CYS N N 15 108.2 8.78 . . . 1 176 CYS N 16480 1 40 . 1 1 57 57 SER N N 15 93.2 4.26 . . . 1 177 SER N 16480 1 41 . 1 1 59 59 PHE N N 15 90.57 10.1 . . . 1 179 PHE N 16480 1 42 . 1 1 60 60 GLU N N 15 73.33 1.85 . . . 1 180 GLU N 16480 1 43 . 1 1 61 61 PHE N N 15 91.09 2.94 . . . 1 181 PHE N 16480 1 44 . 1 1 62 62 HIS N N 15 93.28 5.54 . . . 1 182 HIS N 16480 1 45 . 1 1 63 63 CYS N N 15 97.26 2.24 . . . 1 183 CYS N 16480 1 46 . 1 1 64 64 LEU N N 15 78.17 0.91 . . . 1 184 LEU N 16480 1 47 . 1 1 65 65 SER N N 15 83.99 1.87 . . . 1 185 SER N 16480 1 48 . 1 1 66 66 GLY N N 15 91.15 1.22 . . . 1 186 GLY N 16480 1 49 . 1 1 67 67 GLU N N 15 67.87 2.06 . . . 1 187 GLU N 16480 1 50 . 1 1 69 69 ILE N N 15 74.58 1.63 . . . 1 189 ILE N 16480 1 51 . 1 1 70 70 HIS N N 15 87.57 3.8 . . . 1 190 HIS N 16480 1 52 . 1 1 71 71 SER N N 15 85.77 3.12 . . . 1 191 SER N 16480 1 53 . 1 1 72 72 SER N N 15 78.48 5.88 . . . 1 192 SER N 16480 1 54 . 1 1 74 74 ARG N N 15 90.16 1.52 . . . 1 194 ARG N 16480 1 55 . 1 1 75 75 CYS N N 15 91.41 2.92 . . . 1 195 CYS N 16480 1 56 . 1 1 76 76 ASP N N 15 88.44 2.43 . . . 1 196 ASP N 16480 1 57 . 1 1 77 77 GLY N N 15 92 2.54 . . . 1 197 GLY N 16480 1 58 . 1 1 78 78 GLY N N 15 79.13 2.03 . . . 1 198 GLY N 16480 1 59 . 1 1 80 80 ASP N N 15 94.48 0.72 . . . 1 200 ASP N 16480 1 60 . 1 1 82 82 LYS N N 15 80.64 5.6 . . . 1 202 LYS N 16480 1 61 . 1 1 83 83 ASP N N 15 91.99 2.43 . . . 1 203 ASP N 16480 1 62 . 1 1 84 84 LYS N N 15 84.68 0.95 . . . 1 204 LYS N 16480 1 63 . 1 1 85 85 SER N N 15 85.48 2.53 . . . 1 205 SER N 16480 1 64 . 1 1 86 86 ASP N N 15 77.35 2 . . . 1 206 ASP N 16480 1 65 . 1 1 87 87 GLU N N 15 90.09 3.23 . . . 1 207 GLU N 16480 1 66 . 1 1 88 88 GLU N N 15 90.28 3.18 . . . 1 208 GLU N 16480 1 67 . 1 1 90 90 CYS N N 15 115 10.3 . . . 1 210 CYS N 16480 1 68 . 1 1 91 91 ALA N N 15 142.8 24.3 . . . 1 211 ALA N 16480 1 69 . 1 1 92 92 VAL N N 15 316.9 54.2 . . . 1 212 VAL N 16480 1 70 . 1 1 93 93 ALA N N 15 378.2 75.4 . . . 1 213 ALA N 16480 1 71 . 1 1 94 94 THR N N 15 707.4 239 . . . 1 214 THR N 16480 1 stop_ save_