data_17545 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17545 _Entry.Title ; Structure of the first domain of human PIN1 in complex with a human Smad3 derived peptide. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-22 _Entry.Accession_date 2011-03-22 _Entry.Last_release_date 2011-06-23 _Entry.Original_release_date 2011-06-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Structure of the first domain of human PIN1 in complex with a human Smad3 derived peptide( resi 173-186).' _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 Maria Macias . J. . 17545 2 Eric Aragon . . . 17545 3 Nina Goerner . . . 17545 4 Alexia-Ileana Zaromytidou . . . 17545 5 Qiaoran Xi . . . 17545 6 Albert Escobedo . . . 17545 7 Joan Massague . . . 17545 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17545 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CDK . 17545 PIN1 . 17545 'signal transduction' . 17545 SMAD . 17545 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17545 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 65 17545 '15N chemical shifts' 42 17545 '1H chemical shifts' 269 17545 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-06-23 2011-03-22 original author . 17545 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17544 'second domain of human Nedd4L in complex with a doubly phosphorylated human Smad3 derived peptide' 17545 PDB 2LB3 'BMRB Entry Tracking System' 17545 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17545 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21685363 _Citation.Full_citation . _Citation.Title 'A Smad action turnover switch operated by WW domain readers of a phosphoserine code.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Genes Dev.' _Citation.Journal_name_full 'Genes & development' _Citation.Journal_volume 25 _Citation.Journal_issue 12 _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 1275 _Citation.Page_last 1288 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Eric Aragon . . . 17545 1 2 Nina Goerner . . . 17545 1 3 Alexia-Ileana Zaromytidou . . . 17545 1 4 Qiaoran Xi . . . 17545 1 5 Albert Escobedo . . . 17545 1 6 Joan Massague . . . 17545 1 7 Maria Macias . J. . 17545 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17545 _Assembly.ID 1 _Assembly.Name 'first domain of human PIN1 in complex with a human Smad3 derived peptide( resi 173-186)' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 PIN1 1 $PIN1 A . yes native no no . . . 17545 1 2 Smad3 2 $Smad3 B . yes native no no . . . 17545 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PIN1 _Entity.Sf_category entity _Entity.Sf_framecode PIN1 _Entity.Entry_ID 17545 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'first domain of human PIN1' _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 ; KLPPGWEKRMSRSSGRVYYF NHITNASQWERPSGNS ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4231.730 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16070 . Pin1_WW . . . . . 94.44 36 100.00 100.00 1.19e-15 . . . . 17545 1 2 no BMRB 16088 . Pin1_WW . . . . . 94.44 36 100.00 100.00 1.19e-15 . . . . 17545 1 3 no BMRB 19258 . entity . . . . . 94.44 43 100.00 100.00 6.71e-16 . . . . 17545 1 4 no BMRB 19259 . Pin1 . . . . . 94.44 43 97.06 97.06 2.24e-15 . . . . 17545 1 5 no BMRB 25569 . Pin1 . . . . . 91.67 33 100.00 100.00 6.49e-15 . . . . 17545 1 6 no PDB 1F8A . "Structural Basis For The Phosphoserine-proline Recognition By Group Iv Ww Domains" . . . . . 100.00 167 100.00 100.00 5.20e-17 . . . . 17545 1 7 no PDB 1I6C . "Solution Structure Of Pin1 Ww Domain" . . . . . 100.00 39 100.00 100.00 5.27e-17 . . . . 17545 1 8 no PDB 1I8G . "Solution Structure Of Pin1 Ww Domain Complexed With Cdc25 Phosphothreonine Peptide" . . . . . 100.00 39 100.00 100.00 5.27e-17 . . . . 17545 1 9 no PDB 1I8H . "Solution Structure Of Pin1 Ww Domain Complexed With Human Tau Phosphothreonine Peptide" . . . . . 100.00 39 100.00 100.00 5.27e-17 . . . . 17545 1 10 no PDB 1NMV . "Solution Structure Of Human Pin1" . . . . . 100.00 163 100.00 100.00 4.57e-17 . . . . 17545 1 11 no PDB 1PIN . "Pin1 Peptidyl-prolyl Cis-trans Isomerase From Homo Sapiens" . . . . . 100.00 163 100.00 100.00 4.57e-17 . . . . 17545 1 12 no PDB 2ITK . "Human Pin1 Bound To D-Peptide" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 13 no PDB 2KCF . "The Nmr Solution Structure Of The Isolated Apo Pin1 Ww Domain" . . . . . 94.44 36 100.00 100.00 1.19e-15 . . . . 17545 1 14 no PDB 2LB3 . "Structure Of The Ww Domain Of Pin1 In Complex With A Human Phosphorylated Smad3 Derived Peptide" . . . . . 100.00 36 100.00 100.00 6.13e-17 . . . . 17545 1 15 no PDB 2M8I . "Structure Of Pin1 Ww Domain" . . . . . 94.44 43 100.00 100.00 6.71e-16 . . . . 17545 1 16 no PDB 2M8J . "Structure Of Pin1 Ww Domain Phospho-mimic S16e" . . . . . 94.44 43 97.06 97.06 2.24e-15 . . . . 17545 1 17 no PDB 2Q5A . "Human Pin1 Bound To L-Peptide" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 18 no PDB 2XP3 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 19 no PDB 2XP4 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 20 no PDB 2XP5 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 21 no PDB 2XP6 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 100.00 167 97.22 97.22 4.40e-16 . . . . 17545 1 22 no PDB 2XP7 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 23 no PDB 2XP8 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 24 no PDB 2XP9 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 25 no PDB 2XPA . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 26 no PDB 2XPB . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 27 no PDB 2ZQS . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 100.00 163 100.00 100.00 4.38e-17 . . . . 17545 1 28 no PDB 2ZQT . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 100.00 163 100.00 100.00 4.71e-17 . . . . 17545 1 29 no PDB 2ZQU . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 100.00 163 97.22 97.22 1.05e-15 . . . . 17545 1 30 no PDB 2ZQV . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 100.00 163 97.22 97.22 7.58e-16 . . . . 17545 1 31 no PDB 2ZR4 . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 100.00 163 97.22 100.00 1.01e-16 . . . . 17545 1 32 no PDB 2ZR5 . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 100.00 163 100.00 100.00 4.86e-17 . . . . 17545 1 33 no PDB 2ZR6 . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 100.00 163 97.22 97.22 4.01e-16 . . . . 17545 1 34 no PDB 3KAB . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 35 no PDB 3KAD . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 100.00 167 97.22 97.22 4.40e-16 . . . . 17545 1 36 no PDB 3KAF . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 100.00 167 97.22 97.22 4.40e-16 . . . . 17545 1 37 no PDB 3KAG . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 38 no PDB 3KAH . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 39 no PDB 3KAI . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 40 no PDB 3KCE . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 41 no PDB 3NTP . "Human Pin1 Complexed With Reduced Amide Inhibitor" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 42 no PDB 3ODK . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 100.00 167 97.22 97.22 4.64e-16 . . . . 17545 1 43 no PDB 3OOB . "Structural And Functional Insights Of Directly Targeting Pin1 By Epigallocatechin-3-Gallate" . . . . . 100.00 163 97.22 97.22 4.01e-16 . . . . 17545 1 44 no PDB 3TC5 . "Selective Targeting Of Disease-Relevant Protein Binding Domains By O- Phosphorylated Natural Product Derivatives" . . . . . 100.00 166 97.22 97.22 4.34e-16 . . . . 17545 1 45 no PDB 3TCZ . "Human Pin1 Bound To Cis Peptidomimetic Inhibitor" . . . . . 100.00 158 97.22 97.22 4.33e-16 . . . . 17545 1 46 no PDB 3TDB . "Human Pin1 Bound To Trans Peptidomimetic Inhibitor" . . . . . 100.00 158 97.22 97.22 4.33e-16 . . . . 17545 1 47 no PDB 3WH0 . "Structure Of Pin1 Complex With 18-crown-6" . . . . . 100.00 163 97.22 97.22 4.01e-16 . . . . 17545 1 48 no PDB 4GWT . "Structure Of Racemic Pin1 Ww Domain Cocrystallized With Dl-malic Acid" . . . . . 94.44 36 100.00 100.00 1.19e-15 . . . . 17545 1 49 no PDB 4GWV . "Structure Of Racemic Pin1 Ww Domain Cocrystallized With Tri-ammonium Citrate" . . . . . 94.44 36 100.00 100.00 1.19e-15 . . . . 17545 1 50 no PDB 4QIB . "Oxidation-mediated Inhibition Of The Peptidyl-prolyl Isomerase Pin1" . . . . . 97.22 159 97.14 97.14 2.00e-15 . . . . 17545 1 51 no PDB 4U84 . "Human Pin1 With S-hydroxyl-cysteine 113" . . . . . 100.00 181 97.22 97.22 6.74e-16 . . . . 17545 1 52 no PDB 4U85 . "Human Pin1 With Cysteine Sulfinic Acid 113" . . . . . 100.00 181 97.22 97.22 6.74e-16 . . . . 17545 1 53 no PDB 4U86 . "Human Pin1 With Cysteine Sulfonic Acid 113" . . . . . 100.00 181 97.22 97.22 6.74e-16 . . . . 17545 1 54 no DBJ BAA87037 . "PIN1 [Mus sp.]" . . . . . 100.00 165 97.22 97.22 3.97e-16 . . . . 17545 1 55 no DBJ BAA87038 . "PIN1 [Mus sp.]" . . . . . 100.00 165 97.22 97.22 3.97e-16 . . . . 17545 1 56 no DBJ BAB22270 . "unnamed protein product [Mus musculus]" . . . . . 100.00 165 97.22 97.22 3.97e-16 . . . . 17545 1 57 no DBJ BAB22743 . "unnamed protein product [Mus musculus]" . . . . . 100.00 165 97.22 97.22 3.97e-16 . . . . 17545 1 58 no DBJ BAC35631 . "unnamed protein product [Mus musculus]" . . . . . 100.00 165 97.22 97.22 3.97e-16 . . . . 17545 1 59 no EMBL CAG28582 . "UBL5 [Homo sapiens]" . . . . . 100.00 163 100.00 100.00 4.57e-17 . . . . 17545 1 60 no GB AAC50492 . "Pin1 [Homo sapiens]" . . . . . 100.00 163 100.00 100.00 4.57e-17 . . . . 17545 1 61 no GB AAH02899 . "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Homo sapiens]" . . . . . 100.00 163 100.00 100.00 4.57e-17 . . . . 17545 1 62 no GB AAH38254 . "Protein (peptidyl-prolyl cis/trans isomerase) NIMA-interacting 1 [Mus musculus]" . . . . . 100.00 165 97.22 97.22 3.97e-16 . . . . 17545 1 63 no GB AAI12584 . "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Bos taurus]" . . . . . 100.00 163 100.00 100.00 4.66e-17 . . . . 17545 1 64 no GB AAV38138 . "protein (peptidyl-prolyl cis/trans isomerase) NIMA-interacting 1 [Homo sapiens]" . . . . . 100.00 163 100.00 100.00 4.57e-17 . . . . 17545 1 65 no PRF 2209428A . "peptidyl-Pro isomerase" . . . . . 100.00 163 100.00 100.00 4.57e-17 . . . . 17545 1 66 no REF NP_001029804 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Bos taurus]" . . . . . 100.00 163 100.00 100.00 4.66e-17 . . . . 17545 1 67 no REF NP_001231300 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Sus scrofa]" . . . . . 100.00 163 100.00 100.00 5.29e-17 . . . . 17545 1 68 no REF NP_001270625 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Macaca fascicularis]" . . . . . 100.00 163 97.22 97.22 3.85e-16 . . . . 17545 1 69 no REF NP_006212 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Homo sapiens]" . . . . . 100.00 163 100.00 100.00 4.57e-17 . . . . 17545 1 70 no REF NP_075860 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Mus musculus]" . . . . . 100.00 165 97.22 97.22 3.97e-16 . . . . 17545 1 71 no SP Q13526 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" . . . . . 100.00 163 100.00 100.00 4.57e-17 . . . . 17545 1 72 no SP Q4R383 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" . . . . . 100.00 163 97.22 97.22 3.85e-16 . . . . 17545 1 73 no SP Q5BIN5 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" . . . . . 100.00 163 100.00 100.00 4.66e-17 . . . . 17545 1 74 no SP Q9QUR7 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" . . . . . 100.00 165 97.22 97.22 3.97e-16 . . . . 17545 1 75 no TPG DAA28013 . "TPA: peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Bos taurus]" . . . . . 100.00 163 100.00 100.00 4.66e-17 . . . . 17545 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 10 LYS . 17545 1 2 11 LEU . 17545 1 3 12 PRO . 17545 1 4 13 PRO . 17545 1 5 14 GLY . 17545 1 6 15 TRP . 17545 1 7 16 GLU . 17545 1 8 17 LYS . 17545 1 9 18 ARG . 17545 1 10 19 MET . 17545 1 11 20 SER . 17545 1 12 21 ARG . 17545 1 13 22 SER . 17545 1 14 23 SER . 17545 1 15 24 GLY . 17545 1 16 25 ARG . 17545 1 17 26 VAL . 17545 1 18 27 TYR . 17545 1 19 28 TYR . 17545 1 20 29 PHE . 17545 1 21 30 ASN . 17545 1 22 31 HIS . 17545 1 23 32 ILE . 17545 1 24 33 THR . 17545 1 25 34 ASN . 17545 1 26 35 ALA . 17545 1 27 36 SER . 17545 1 28 37 GLN . 17545 1 29 38 TRP . 17545 1 30 39 GLU . 17545 1 31 40 ARG . 17545 1 32 41 PRO . 17545 1 33 42 SER . 17545 1 34 43 GLY . 17545 1 35 44 ASN . 17545 1 36 45 SER . 17545 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 . LYS 1 1 17545 1 . LEU 2 2 17545 1 . PRO 3 3 17545 1 . PRO 4 4 17545 1 . GLY 5 5 17545 1 . TRP 6 6 17545 1 . GLU 7 7 17545 1 . LYS 8 8 17545 1 . ARG 9 9 17545 1 . MET 10 10 17545 1 . SER 11 11 17545 1 . ARG 12 12 17545 1 . SER 13 13 17545 1 . SER 14 14 17545 1 . GLY 15 15 17545 1 . ARG 16 16 17545 1 . VAL 17 17 17545 1 . TYR 18 18 17545 1 . TYR 19 19 17545 1 . PHE 20 20 17545 1 . ASN 21 21 17545 1 . HIS 22 22 17545 1 . ILE 23 23 17545 1 . THR 24 24 17545 1 . ASN 25 25 17545 1 . ALA 26 26 17545 1 . SER 27 27 17545 1 . GLN 28 28 17545 1 . TRP 29 29 17545 1 . GLU 30 30 17545 1 . ARG 31 31 17545 1 . PRO 32 32 17545 1 . SER 33 33 17545 1 . GLY 34 34 17545 1 . ASN 35 35 17545 1 . SER 36 36 17545 1 stop_ save_ save_Smad3 _Entity.Sf_category entity _Entity.Sf_framecode Smad3 _Entity.Entry_ID 17545 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'human Smad3 derived peptide' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code IPEXPPPG _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 886.891 _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 1 176 ILE . 17545 2 2 177 PRO . 17545 2 3 178 GLU . 17545 2 4 179 TPO . 17545 2 5 180 PRO . 17545 2 6 181 PRO . 17545 2 7 182 PRO . 17545 2 8 183 GLY . 17545 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ILE 1 1 17545 2 . PRO 2 2 17545 2 . GLU 3 3 17545 2 . TPO 4 4 17545 2 . PRO 5 5 17545 2 . PRO 6 6 17545 2 . PRO 7 7 17545 2 . GLY 8 8 17545 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 17545 _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 $PIN1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17545 1 2 2 $Smad3 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17545 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 17545 _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 $PIN1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pETM11 . . . . . . 17545 1 2 2 $Smad3 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17545 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 17545 _Chem_comp.ID TPO _Chem_comp.Provenance . _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code TPO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-01-07 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code TPO _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 THR _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 PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _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 1FMO _Chem_comp.Processing_site PDBe _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 Fri Apr 15 11:11:22 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 17545 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17545 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 17545 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 17545 TPO InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1/f/h6,8-9H InChI InChI 1.02b 17545 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 17545 TPO USRGIUJOYOXOQJ-RUFMBQDXDB InChIKey InChI 1.02b 17545 TPO 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 '(2S,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17545 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 17545 TPO 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 N . N . . N . . N 0 . . . . no no . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 17545 TPO CA . CA . . C . . S 0 . . . . no no . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 17545 TPO CB . CB . . C . . R 0 . . . . no no . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 17545 TPO CG2 . CG2 . . C . . N 0 . . . . no no . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 17545 TPO OG1 . OG1 . . O . . N 0 . . . . no no . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 17545 TPO P . P . . P . . N 0 . . . . no no . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 17545 TPO O1P . O1P . . O . . N 0 . . . . no no . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 17545 TPO O2P . O2P . . O . . N 0 . . . . no no . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 17545 TPO O3P . O3P . . O . . N 0 . . . . no no . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 17545 TPO C . C . . C . . N 0 . . . . no no . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 17545 TPO O . O . . O . . N 0 . . . . no no . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 17545 TPO OXT . OXT . . O . . N 0 . . . . no yes . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 17545 TPO H . H . . H . . N 0 . . . . no no . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 17545 TPO H2 . H2 . . H . . N 0 . . . . no yes . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 17545 TPO HA . HA . . H . . N 0 . . . . no no . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 17545 TPO HB . HB . . H . . N 0 . . . . no no . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 17545 TPO HG21 . HG21 . . H . . N 0 . . . . no no . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 17545 TPO HG22 . HG22 . . H . . N 0 . . . . no no . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 17545 TPO HG23 . HG23 . . H . . N 0 . . . . no no . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 17545 TPO HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 17545 TPO HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 17545 TPO HXT . HXT . . H . . N 0 . . . . no yes . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 17545 TPO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 17545 TPO 2 . SING N H no N 2 . 17545 TPO 3 . SING N H2 no N 3 . 17545 TPO 4 . SING CA CB no N 4 . 17545 TPO 5 . SING CA C no N 5 . 17545 TPO 6 . SING CA HA no N 6 . 17545 TPO 7 . SING CB CG2 no N 7 . 17545 TPO 8 . SING CB OG1 no N 8 . 17545 TPO 9 . SING CB HB no N 9 . 17545 TPO 10 . SING CG2 HG21 no N 10 . 17545 TPO 11 . SING CG2 HG22 no N 11 . 17545 TPO 12 . SING CG2 HG23 no N 12 . 17545 TPO 13 . SING OG1 P no N 13 . 17545 TPO 14 . DOUB P O1P no N 14 . 17545 TPO 15 . SING P O2P no N 15 . 17545 TPO 16 . SING P O3P no N 16 . 17545 TPO 17 . SING O2P HOP2 no N 17 . 17545 TPO 18 . SING O3P HOP3 no N 18 . 17545 TPO 19 . DOUB C O no N 19 . 17545 TPO 20 . SING C OXT no N 20 . 17545 TPO 21 . SING OXT HXT no N 21 . 17545 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H _Sample.Sf_category sample _Sample.Sf_framecode H _Sample.Entry_ID 17545 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Unlabeled sample' _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 PIN1 'natural abundance' . . 1 $PIN1 . . 1 . . mM . . . . 17545 1 2 SMAD3 'natural abundance' . . 2 $Smad3 . . 3 . . mM . . . . 17545 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17545 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17545 1 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17545 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17545 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17545 1 stop_ save_ save_15N _Sample.Sf_category sample _Sample.Sf_framecode 15N _Sample.Entry_ID 17545 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N labeled sample' _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 PIN1 '[U-100% 15N]' . . 1 $PIN1 . . 1 . . mM . . . . 17545 2 2 SMAD3 'natural abundance' . . 2 $Smad3 . . 3 . . mM . . . . 17545 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17545 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17545 2 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17545 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17545 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17545 2 stop_ save_ save_15N13C _Sample.Sf_category sample _Sample.Sf_framecode 15N13C _Sample.Entry_ID 17545 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N,13C labeled sample' _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 PIN1 '[U-100% 13C; U-100% 15N]' . . 1 $PIN1 . . 1 . . mM . . . . 17545 3 2 SMAD3 'natural abundance' . . 2 $Smad3 . . 3 . . mM . . . . 17545 3 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17545 3 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17545 3 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17545 3 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17545 3 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17545 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 17545 _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' 0.420 . M 17545 1 pH 7 . pH 17545 1 pressure 1 . atm 17545 1 temperature 285 . K 17545 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17545 _Software.ID 1 _Software.Name CNS _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17545 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17545 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17545 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17545 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17545 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17545 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17545 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17545 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17545 _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' . . 17545 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17545 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 17545 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 17545 _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 DRX . 600 . . . 17545 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 17545 _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-1H NOESY' no . . . . . . . . . . 1 $H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17545 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17545 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17545 1 4 '3D HNCACB' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17545 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17545 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17545 _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 . indirect 0.251449530 . . . . . . . . . 17545 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17545 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17545 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 17545 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 17545 1 2 '2D 1H-1H TOCSY' . . . 17545 1 5 '2D 1H-15N HSQC' . . . 17545 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 LYS HA H 1 4.047 0.003 . 1 . . . A 10 LYS HA . 17545 1 2 . 1 1 1 1 LYS HB2 H 1 1.596 0.000 . 2 . . . A 10 LYS HB2 . 17545 1 3 . 1 1 1 1 LYS HB3 H 1 1.544 0.000 . 2 . . . A 10 LYS HB3 . 17545 1 4 . 1 1 1 1 LYS HG2 H 1 1.479 0.000 . 1 . . . A 10 LYS HG2 . 17545 1 5 . 1 1 1 1 LYS HD2 H 1 1.241 0.001 . 1 . . . A 10 LYS HD2 . 17545 1 6 . 1 1 1 1 LYS HE2 H 1 2.784 0.000 . 2 . . . A 10 LYS HE2 . 17545 1 7 . 1 1 1 1 LYS H H 1 8.135 0.000 . 1 . . . A 10 LYS HN . 17545 1 8 . 1 1 1 1 LYS CA C 13 53.800 0.000 . 1 . . . A 10 LYS CA . 17545 1 9 . 1 1 1 1 LYS CB C 13 30.093 0.001 . 1 . . . A 10 LYS CB . 17545 1 10 . 1 1 1 1 LYS N N 15 123.823 0.000 . 1 . . . A 10 LYS N . 17545 1 11 . 1 1 2 2 LEU HA H 1 4.382 0.000 . 1 . . . A 11 LEU HA . 17545 1 12 . 1 1 2 2 LEU HB2 H 1 1.635 0.000 . 2 . . . A 11 LEU HB2 . 17545 1 13 . 1 1 2 2 LEU HB3 H 1 1.565 0.007 . 2 . . . A 11 LEU HB3 . 17545 1 14 . 1 1 2 2 LEU HG H 1 1.178 0.000 . 1 . . . A 11 LEU HG . 17545 1 15 . 1 1 2 2 LEU H H 1 8.436 0.005 . 1 . . . A 11 LEU HN . 17545 1 16 . 1 1 2 2 LEU CA C 13 50.169 0.003 . 1 . . . A 11 LEU CA . 17545 1 17 . 1 1 2 2 LEU CB C 13 39.677 0.001 . 1 . . . A 11 LEU CB . 17545 1 18 . 1 1 2 2 LEU N N 15 125.188 0.000 . 1 . . . A 11 LEU N . 17545 1 19 . 1 1 2 2 LEU HD11 H 1 0.856 0.000 . 1 . . . A 11 LEU QD1 . 17545 1 20 . 1 1 2 2 LEU HD12 H 1 0.856 0.000 . 1 . . . A 11 LEU QD1 . 17545 1 21 . 1 1 2 2 LEU HD13 H 1 0.856 0.000 . 1 . . . A 11 LEU QD1 . 17545 1 22 . 1 1 2 2 LEU HD21 H 1 0.549 0.004 . 1 . . . A 11 LEU QD2 . 17545 1 23 . 1 1 2 2 LEU HD22 H 1 0.549 0.004 . 1 . . . A 11 LEU QD2 . 17545 1 24 . 1 1 2 2 LEU HD23 H 1 0.549 0.004 . 1 . . . A 11 LEU QD2 . 17545 1 25 . 1 1 3 3 PRO HA H 1 4.605 0.000 . 1 . . . A 12 PRO HA . 17545 1 26 . 1 1 3 3 PRO HB2 H 1 2.361 0.000 . 1 . . . A 12 PRO HB2 . 17545 1 27 . 1 1 3 3 PRO HB3 H 1 1.768 0.000 . 2 . . . A 12 PRO HB3 . 17545 1 28 . 1 1 3 3 PRO HG2 H 1 1.544 0.000 . 2 . . . A 12 PRO HG2 . 17545 1 29 . 1 1 3 3 PRO HG3 H 1 1.395 0.000 . 2 . . . A 12 PRO HG3 . 17545 1 30 . 1 1 3 3 PRO HD2 H 1 3.457 0.000 . 2 . . . A 12 PRO HD2 . 17545 1 31 . 1 1 3 3 PRO HD3 H 1 2.766 0.000 . 2 . . . A 12 PRO HD3 . 17545 1 32 . 1 1 4 4 PRO HA H 1 4.123 0.000 . 1 . . . A 13 PRO HA . 17545 1 33 . 1 1 4 4 PRO HB2 H 1 2.135 0.000 . 2 . . . A 13 PRO HB2 . 17545 1 34 . 1 1 4 4 PRO HB3 H 1 1.942 0.000 . 2 . . . A 13 PRO HB3 . 17545 1 35 . 1 1 4 4 PRO HG2 H 1 1.814 0.003 . 2 . . . A 13 PRO HG2 . 17545 1 36 . 1 1 4 4 PRO HG3 H 1 1.636 0.004 . 2 . . . A 13 PRO HG3 . 17545 1 37 . 1 1 4 4 PRO HD2 H 1 3.701 0.000 . 2 . . . A 13 PRO HD2 . 17545 1 38 . 1 1 4 4 PRO HD3 H 1 3.405 0.000 . 2 . . . A 13 PRO HD3 . 17545 1 39 . 1 1 4 4 PRO CA C 13 62.005 0.000 . 1 . . . A 13 PRO CA . 17545 1 40 . 1 1 4 4 PRO CB C 13 29.185 0.000 . 1 . . . A 13 PRO CB . 17545 1 41 . 1 1 5 5 GLY HA2 H 1 3.778 0.000 . 2 . . . A 14 GLY HA1 . 17545 1 42 . 1 1 5 5 GLY HA3 H 1 3.004 0.000 . 2 . . . A 14 GLY HA2 . 17545 1 43 . 1 1 5 5 GLY H H 1 8.578 0.000 . 1 . . . A 14 GLY HN . 17545 1 44 . 1 1 5 5 GLY CA C 13 42.440 0.000 . 1 . . . A 14 GLY CA . 17545 1 45 . 1 1 5 5 GLY N N 15 111.886 0.000 . 1 . . . A 14 GLY N . 17545 1 46 . 1 1 6 6 TRP HA H 1 5.027 0.000 . 1 . . . A 15 TRP HA . 17545 1 47 . 1 1 6 6 TRP HB2 H 1 3.016 0.199 . 1 . . . A 15 TRP HB2 . 17545 1 48 . 1 1 6 6 TRP HB3 H 1 2.749 0.000 . 1 . . . A 15 TRP HB3 . 17545 1 49 . 1 1 6 6 TRP HD1 H 1 6.728 0.000 . 1 . . . A 15 TRP HD1 . 17545 1 50 . 1 1 6 6 TRP HE1 H 1 10.369 0.000 . 1 . . . A 15 TRP HE1 . 17545 1 51 . 1 1 6 6 TRP HE3 H 1 6.785 0.000 . 1 . . . A 15 TRP HE3 . 17545 1 52 . 1 1 6 6 TRP HZ2 H 1 7.171 0.001 . 1 . . . A 15 TRP HZ2 . 17545 1 53 . 1 1 6 6 TRP HZ3 H 1 6.705 0.000 . 1 . . . A 15 TRP HZ3 . 17545 1 54 . 1 1 6 6 TRP HH2 H 1 7.222 0.000 . 1 . . . A 15 TRP HH2 . 17545 1 55 . 1 1 6 6 TRP H H 1 7.175 0.000 . 1 . . . A 15 TRP HN . 17545 1 56 . 1 1 6 6 TRP CA C 13 54.775 0.000 . 1 . . . A 15 TRP CA . 17545 1 57 . 1 1 6 6 TRP CB C 13 29.891 0.000 . 1 . . . A 15 TRP CB . 17545 1 58 . 1 1 6 6 TRP N N 15 117.296 0.003 . 1 . . . A 15 TRP N . 17545 1 59 . 1 1 6 6 TRP NE1 N 15 129.427 0.000 . 1 . . . A 15 TRP NE1 . 17545 1 60 . 1 1 7 7 GLU HA H 1 4.620 0.000 . 1 . . . A 16 GLU HA . 17545 1 61 . 1 1 7 7 GLU HB2 H 1 2.036 0.000 . 2 . . . A 16 GLU HB2 . 17545 1 62 . 1 1 7 7 GLU HB3 H 1 1.958 0.000 . 2 . . . A 16 GLU HB3 . 17545 1 63 . 1 1 7 7 GLU HG2 H 1 2.310 0.003 . 2 . . . A 16 GLU HG2 . 17545 1 64 . 1 1 7 7 GLU HG3 H 1 2.292 0.001 . 2 . . . A 16 GLU HG3 . 17545 1 65 . 1 1 7 7 GLU H H 1 9.610 0.000 . 1 . . . A 16 GLU HN . 17545 1 66 . 1 1 7 7 GLU CA C 13 52.018 0.000 . 1 . . . A 16 GLU CA . 17545 1 67 . 1 1 7 7 GLU CB C 13 31.943 0.002 . 1 . . . A 16 GLU CB . 17545 1 68 . 1 1 7 7 GLU N N 15 120.870 0.000 . 1 . . . A 16 GLU N . 17545 1 69 . 1 1 8 8 LYS HA H 1 4.266 0.000 . 1 . . . A 17 LYS HA . 17545 1 70 . 1 1 8 8 LYS HB2 H 1 1.498 0.000 . 1 . . . A 17 LYS HB2 . 17545 1 71 . 1 1 8 8 LYS HB3 H 1 1.398 0.000 . 1 . . . A 17 LYS HB3 . 17545 1 72 . 1 1 8 8 LYS HG2 H 1 0.846 0.000 . 2 . . . A 17 LYS HG2 . 17545 1 73 . 1 1 8 8 LYS HD2 H 1 0.905 0.017 . 2 . . . A 17 LYS HD2 . 17545 1 74 . 1 1 8 8 LYS HE2 H 1 2.746 0.000 . 1 . . . A 17 LYS HE2 . 17545 1 75 . 1 1 8 8 LYS H H 1 8.667 0.000 . 1 . . . A 17 LYS HN . 17545 1 76 . 1 1 8 8 LYS CA C 13 53.565 0.000 . 1 . . . A 17 LYS CA . 17545 1 77 . 1 1 8 8 LYS CB C 13 30.934 0.000 . 1 . . . A 17 LYS CB . 17545 1 78 . 1 1 8 8 LYS N N 15 124.642 0.000 . 1 . . . A 17 LYS N . 17545 1 79 . 1 1 9 9 ARG HA H 1 4.110 0.000 . 1 . . . A 18 ARG HA . 17545 1 80 . 1 1 9 9 ARG HB2 H 1 0.873 0.006 . 2 . . . A 18 ARG HB2 . 17545 1 81 . 1 1 9 9 ARG HB3 H 1 -0.239 0.000 . 1 . . . A 18 ARG HB3 . 17545 1 82 . 1 1 9 9 ARG HG2 H 1 0.961 0.005 . 1 . . . A 18 ARG HG2 . 17545 1 83 . 1 1 9 9 ARG HG3 H 1 1.073 0.000 . 1 . . . A 18 ARG HG3 . 17545 1 84 . 1 1 9 9 ARG HD2 H 1 2.679 0.000 . 2 . . . A 18 ARG HD2 . 17545 1 85 . 1 1 9 9 ARG HD3 H 1 2.532 0.000 . 2 . . . A 18 ARG HD3 . 17545 1 86 . 1 1 9 9 ARG HE H 1 6.612 0.000 . 1 . . . A 18 ARG HE . 17545 1 87 . 1 1 9 9 ARG HH21 H 1 6.213 0.000 . 2 . . . A 18 ARG HH21 . 17545 1 88 . 1 1 9 9 ARG H H 1 8.602 0.000 . 1 . . . A 18 ARG HN . 17545 1 89 . 1 1 9 9 ARG CA C 13 51.379 0.000 . 1 . . . A 18 ARG CA . 17545 1 90 . 1 1 9 9 ARG CB C 13 31.068 0.002 . 1 . . . A 18 ARG CB . 17545 1 91 . 1 1 9 9 ARG N N 15 126.206 0.000 . 1 . . . A 18 ARG N . 17545 1 92 . 1 1 9 9 ARG NE N 15 112.604 0.000 . 1 . . . A 18 ARG NE . 17545 1 93 . 1 1 10 10 MET HA H 1 4.697 0.000 . 1 . . . A 19 MET HA . 17545 1 94 . 1 1 10 10 MET HB2 H 1 1.578 0.000 . 2 . . . A 19 MET HB2 . 17545 1 95 . 1 1 10 10 MET HG2 H 1 2.224 0.000 . 2 . . . A 19 MET HG2 . 17545 1 96 . 1 1 10 10 MET HG3 H 1 1.767 0.000 . 2 . . . A 19 MET HG3 . 17545 1 97 . 1 1 10 10 MET H H 1 7.979 0.003 . 1 . . . A 19 MET HN . 17545 1 98 . 1 1 10 10 MET CA C 13 51.312 0.000 . 1 . . . A 19 MET CA . 17545 1 99 . 1 1 10 10 MET CB C 13 31.708 0.000 . 1 . . . A 19 MET CB . 17545 1 100 . 1 1 10 10 MET N N 15 117.023 0.000 . 1 . . . A 19 MET N . 17545 1 101 . 1 1 11 11 SER HA H 1 4.775 0.000 . 1 . . . A 20 SER HA . 17545 1 102 . 1 1 11 11 SER HB2 H 1 4.165 0.000 . 1 . . . A 20 SER HB2 . 17545 1 103 . 1 1 11 11 SER HB3 H 1 4.080 0.007 . 1 . . . A 20 SER HB3 . 17545 1 104 . 1 1 11 11 SER H H 1 8.988 0.000 . 1 . . . A 20 SER HN . 17545 1 105 . 1 1 11 11 SER CA C 13 55.145 0.000 . 1 . . . A 20 SER CA . 17545 1 106 . 1 1 11 11 SER CB C 13 60.929 0.002 . 1 . . . A 20 SER CB . 17545 1 107 . 1 1 11 11 SER N N 15 120.523 0.000 . 1 . . . A 20 SER N . 17545 1 108 . 1 1 12 12 ARG HA H 1 3.849 0.001 . 1 . . . A 21 ARG HA . 17545 1 109 . 1 1 12 12 ARG HB2 H 1 1.749 0.000 . 2 . . . A 21 ARG HB2 . 17545 1 110 . 1 1 12 12 ARG HG2 H 1 1.571 0.000 . 2 . . . A 21 ARG HG2 . 17545 1 111 . 1 1 12 12 ARG HG3 H 1 1.677 0.002 . 2 . . . A 21 ARG HG3 . 17545 1 112 . 1 1 12 12 ARG HD2 H 1 3.087 0.096 . 2 . . . A 21 ARG HD2 . 17545 1 113 . 1 1 12 12 ARG HD3 H 1 2.914 0.000 . 1 . . . A 21 ARG HD3 . 17545 1 114 . 1 1 12 12 ARG HE H 1 7.761 0.003 . 1 . . . A 21 ARG HE . 17545 1 115 . 1 1 12 12 ARG H H 1 8.473 0.000 . 1 . . . A 21 ARG HN . 17545 1 116 . 1 1 12 12 ARG CA C 13 55.751 0.003 . 1 . . . A 21 ARG CA . 17545 1 117 . 1 1 12 12 ARG CB C 13 27.975 0.000 . 1 . . . A 21 ARG CB . 17545 1 118 . 1 1 12 12 ARG NE N 15 115.299 0.000 . 1 . . . A 21 ARG NE . 17545 1 119 . 1 1 13 13 SER HA H 1 4.158 0.002 . 1 . . . A 22 SER HA . 17545 1 120 . 1 1 13 13 SER HB2 H 1 3.743 0.326 . 2 . . . A 22 SER HB2 . 17545 1 121 . 1 1 13 13 SER HB3 H 1 3.665 0.477 . 2 . . . A 22 SER HB3 . 17545 1 122 . 1 1 13 13 SER H H 1 8.624 0.005 . 1 . . . A 22 SER HN . 17545 1 123 . 1 1 13 13 SER CA C 13 57.548 0.002 . 1 . . . A 22 SER CA . 17545 1 124 . 1 1 13 13 SER CB C 13 61.035 0.000 . 1 . . . A 22 SER CB . 17545 1 125 . 1 1 13 13 SER N N 15 113.028 0.000 . 1 . . . A 22 SER N . 17545 1 126 . 1 1 14 14 SER HA H 1 4.165 0.000 . 1 . . . A 23 SER HA . 17545 1 127 . 1 1 14 14 SER HB2 H 1 3.738 0.000 . 2 . . . A 23 SER HB2 . 17545 1 128 . 1 1 14 14 SER HB3 H 1 3.521 0.005 . 2 . . . A 23 SER HB3 . 17545 1 129 . 1 1 14 14 SER H H 1 7.810 0.001 . 1 . . . A 23 SER HN . 17545 1 130 . 1 1 14 14 SER CA C 13 55.850 0.000 . 1 . . . A 23 SER CA . 17545 1 131 . 1 1 14 14 SER CB C 13 64.522 0.004 . 1 . . . A 23 SER CB . 17545 1 132 . 1 1 14 14 SER N N 15 112.803 0.001 . 1 . . . A 23 SER N . 17545 1 133 . 1 1 15 15 GLY HA2 H 1 3.931 0.001 . 2 . . . A 24 GLY HA1 . 17545 1 134 . 1 1 15 15 GLY HA3 H 1 3.644 0.000 . 2 . . . A 24 GLY HA2 . 17545 1 135 . 1 1 15 15 GLY H H 1 7.754 0.000 . 1 . . . A 24 GLY HN . 17545 1 136 . 1 1 15 15 GLY CA C 13 43.914 0.000 . 1 . . . A 24 GLY CA . 17545 1 137 . 1 1 15 15 GLY N N 15 112.482 0.002 . 1 . . . A 24 GLY N . 17545 1 138 . 1 1 16 16 ARG HA H 1 4.196 0.000 . 1 . . . A 25 ARG HA . 17545 1 139 . 1 1 16 16 ARG HB2 H 1 1.542 0.000 . 1 . . . A 25 ARG HB2 . 17545 1 140 . 1 1 16 16 ARG HB3 H 1 1.428 0.002 . 1 . . . A 25 ARG HB3 . 17545 1 141 . 1 1 16 16 ARG HG2 H 1 1.777 0.000 . 2 . . . A 25 ARG HG2 . 17545 1 142 . 1 1 16 16 ARG HD2 H 1 2.609 0.000 . 2 . . . A 25 ARG HD2 . 17545 1 143 . 1 1 16 16 ARG HD3 H 1 2.296 0.000 . 1 . . . A 25 ARG HD3 . 17545 1 144 . 1 1 16 16 ARG HE H 1 6.573 0.000 . 1 . . . A 25 ARG HE . 17545 1 145 . 1 1 16 16 ARG HH21 H 1 5.881 0.002 . 1 . . . A 25 ARG HH21 . 17545 1 146 . 1 1 16 16 ARG H H 1 7.477 0.000 . 1 . . . A 25 ARG HN . 17545 1 147 . 1 1 16 16 ARG CA C 13 53.436 0.000 . 1 . . . A 25 ARG CA . 17545 1 148 . 1 1 16 16 ARG CB C 13 30.013 0.000 . 1 . . . A 25 ARG CB . 17545 1 149 . 1 1 16 16 ARG N N 15 119.530 0.000 . 1 . . . A 25 ARG N . 17545 1 150 . 1 1 16 16 ARG NE N 15 114.165 0.000 . 1 . . . A 25 ARG NE . 17545 1 151 . 1 1 17 17 VAL HA H 1 4.450 0.002 . 1 . . . A 26 VAL HA . 17545 1 152 . 1 1 17 17 VAL HB H 1 1.758 0.002 . 1 . . . A 26 VAL HB . 17545 1 153 . 1 1 17 17 VAL H H 1 8.318 0.003 . 1 . . . A 26 VAL HN . 17545 1 154 . 1 1 17 17 VAL CA C 13 60.052 0.000 . 1 . . . A 26 VAL CA . 17545 1 155 . 1 1 17 17 VAL CB C 13 30.371 0.001 . 1 . . . A 26 VAL CB . 17545 1 156 . 1 1 17 17 VAL N N 15 124.146 0.000 . 1 . . . A 26 VAL N . 17545 1 157 . 1 1 17 17 VAL HG11 H 1 0.817 0.000 . 1 . . . A 26 VAL QG1 . 17545 1 158 . 1 1 17 17 VAL HG12 H 1 0.817 0.000 . 1 . . . A 26 VAL QG1 . 17545 1 159 . 1 1 17 17 VAL HG13 H 1 0.817 0.000 . 1 . . . A 26 VAL QG1 . 17545 1 160 . 1 1 17 17 VAL HG21 H 1 0.577 0.000 . 1 . . . A 26 VAL QG2 . 17545 1 161 . 1 1 17 17 VAL HG22 H 1 0.577 0.000 . 1 . . . A 26 VAL QG2 . 17545 1 162 . 1 1 17 17 VAL HG23 H 1 0.577 0.000 . 1 . . . A 26 VAL QG2 . 17545 1 163 . 1 1 18 18 TYR HA H 1 4.705 0.001 . 1 . . . A 27 TYR HA . 17545 1 164 . 1 1 18 18 TYR HB2 H 1 2.489 0.000 . 2 . . . A 27 TYR HB2 . 17545 1 165 . 1 1 18 18 TYR HB3 H 1 2.231 0.000 . 2 . . . A 27 TYR HB3 . 17545 1 166 . 1 1 18 18 TYR H H 1 8.472 0.000 . 1 . . . A 27 TYR HN . 17545 1 167 . 1 1 18 18 TYR CA C 13 52.989 0.001 . 1 . . . A 27 TYR CA . 17545 1 168 . 1 1 18 18 TYR CB C 13 36.986 0.000 . 1 . . . A 27 TYR CB . 17545 1 169 . 1 1 18 18 TYR N N 15 122.086 0.000 . 1 . . . A 27 TYR N . 17545 1 170 . 1 1 18 18 TYR HD1 H 1 6.092 0.000 . 1 . . . A 27 TYR QE . 17545 1 171 . 1 1 18 18 TYR HD2 H 1 6.092 0.000 . 1 . . . A 27 TYR QE . 17545 1 172 . 1 1 18 18 TYR HE1 H 1 6.568 0.000 . 1 . . . A 27 TYR QD . 17545 1 173 . 1 1 18 18 TYR HE2 H 1 6.568 0.000 . 1 . . . A 27 TYR QD . 17545 1 174 . 1 1 19 19 TYR HA H 1 5.098 0.000 . 1 . . . A 28 TYR HA . 17545 1 175 . 1 1 19 19 TYR HB2 H 1 2.767 0.005 . 2 . . . A 28 TYR HB2 . 17545 1 176 . 1 1 19 19 TYR HB3 H 1 2.486 0.000 . 1 . . . A 28 TYR HB3 . 17545 1 177 . 1 1 19 19 TYR H H 1 8.786 0.000 . 1 . . . A 28 TYR HN . 17545 1 178 . 1 1 19 19 TYR CA C 13 54.866 0.000 . 1 . . . A 28 TYR CA . 17545 1 179 . 1 1 19 19 TYR CB C 13 38.953 0.234 . 1 . . . A 28 TYR CB . 17545 1 180 . 1 1 19 19 TYR N N 15 116.502 0.000 . 1 . . . A 28 TYR N . 17545 1 181 . 1 1 19 19 TYR HD1 H 1 6.545 0.000 . 1 . . . A 28 TYR QE . 17545 1 182 . 1 1 19 19 TYR HD2 H 1 6.545 0.000 . 1 . . . A 28 TYR QE . 17545 1 183 . 1 1 19 19 TYR HE1 H 1 6.642 0.000 . 1 . . . A 28 TYR QD . 17545 1 184 . 1 1 19 19 TYR HE2 H 1 6.642 0.000 . 1 . . . A 28 TYR QD . 17545 1 185 . 1 1 20 20 PHE HA H 1 5.555 0.000 . 1 . . . A 29 PHE HA . 17545 1 186 . 1 1 20 20 PHE HB2 H 1 2.889 0.000 . 1 . . . A 29 PHE HB2 . 17545 1 187 . 1 1 20 20 PHE HB3 H 1 2.533 0.002 . 1 . . . A 29 PHE HB3 . 17545 1 188 . 1 1 20 20 PHE HZ H 1 7.026 0.096 . 1 . . . A 29 PHE HZ . 17545 1 189 . 1 1 20 20 PHE H H 1 9.234 0.001 . 1 . . . A 29 PHE HN . 17545 1 190 . 1 1 20 20 PHE CB C 13 41.863 0.000 . 1 . . . A 29 PHE CB . 17545 1 191 . 1 1 20 20 PHE N N 15 124.444 0.000 . 1 . . . A 29 PHE N . 17545 1 192 . 1 1 20 20 PHE HD1 H 1 6.750 0.001 . 1 . . . A 29 PHE QD . 17545 1 193 . 1 1 20 20 PHE HD2 H 1 6.750 0.001 . 1 . . . A 29 PHE QD . 17545 1 194 . 1 1 20 20 PHE HE1 H 1 6.705 0.000 . 1 . . . A 29 PHE QE . 17545 1 195 . 1 1 20 20 PHE HE2 H 1 6.705 0.000 . 1 . . . A 29 PHE QE . 17545 1 196 . 1 1 21 21 ASN HA H 1 4.069 0.000 . 1 . . . A 30 ASN HA . 17545 1 197 . 1 1 21 21 ASN HB2 H 1 1.772 0.000 . 2 . . . A 30 ASN HB2 . 17545 1 198 . 1 1 21 21 ASN HB3 H 1 -0.948 0.000 . 2 . . . A 30 ASN HB3 . 17545 1 199 . 1 1 21 21 ASN HD21 H 1 6.383 0.000 . 2 . . . A 30 ASN HD21 . 17545 1 200 . 1 1 21 21 ASN HD22 H 1 4.050 0.000 . 1 . . . A 30 ASN HD22 . 17545 1 201 . 1 1 21 21 ASN H H 1 8.074 0.000 . 1 . . . A 30 ASN HN . 17545 1 202 . 1 1 21 21 ASN CA C 13 48.161 0.000 . 1 . . . A 30 ASN CA . 17545 1 203 . 1 1 21 21 ASN CB C 13 35.466 0.004 . 1 . . . A 30 ASN CB . 17545 1 204 . 1 1 21 21 ASN N N 15 128.936 0.000 . 1 . . . A 30 ASN N . 17545 1 205 . 1 1 21 21 ASN ND2 N 15 109.682 0.004 . 1 . . . A 30 ASN ND2 . 17545 1 206 . 1 1 22 22 HIS HA H 1 3.720 0.000 . 1 . . . A 31 HIS HA . 17545 1 207 . 1 1 22 22 HIS HB2 H 1 3.054 0.000 . 2 . . . A 31 HIS HB2 . 17545 1 208 . 1 1 22 22 HIS HB3 H 1 2.795 0.000 . 2 . . . A 31 HIS HB3 . 17545 1 209 . 1 1 22 22 HIS HD1 H 1 6.751 0.001 . 1 . . . A 31 HIS HD1 . 17545 1 210 . 1 1 22 22 HIS HD2 H 1 6.753 0.017 . 1 . . . A 31 HIS HD2 . 17545 1 211 . 1 1 22 22 HIS HE1 H 1 7.812 0.019 . 1 . . . A 31 HIS HE1 . 17545 1 212 . 1 1 22 22 HIS H H 1 7.811 0.000 . 1 . . . A 31 HIS HN . 17545 1 213 . 1 1 22 22 HIS CA C 13 55.313 0.000 . 1 . . . A 31 HIS CA . 17545 1 214 . 1 1 22 22 HIS CB C 13 26.884 0.001 . 1 . . . A 31 HIS CB . 17545 1 215 . 1 1 22 22 HIS N N 15 120.721 0.000 . 1 . . . A 31 HIS N . 17545 1 216 . 1 1 23 23 ILE HA H 1 3.611 0.000 . 1 . . . A 32 ILE HA . 17545 1 217 . 1 1 23 23 ILE HB H 1 1.779 0.000 . 1 . . . A 32 ILE HB . 17545 1 218 . 1 1 23 23 ILE HG12 H 1 1.024 0.000 . 2 . . . A 32 ILE HG12 . 17545 1 219 . 1 1 23 23 ILE HG13 H 1 0.714 0.000 . 2 . . . A 32 ILE HG13 . 17545 1 220 . 1 1 23 23 ILE H H 1 8.072 0.003 . 1 . . . A 32 ILE HN . 17545 1 221 . 1 1 23 23 ILE CA C 13 60.767 0.002 . 1 . . . A 32 ILE CA . 17545 1 222 . 1 1 23 23 ILE CB C 13 34.572 0.004 . 1 . . . A 32 ILE CB . 17545 1 223 . 1 1 23 23 ILE N N 15 121.846 0.000 . 1 . . . A 32 ILE N . 17545 1 224 . 1 1 23 23 ILE HG21 H 1 0.492 0.002 . 1 . . . A 32 ILE QG2 . 17545 1 225 . 1 1 23 23 ILE HG22 H 1 0.492 0.002 . 1 . . . A 32 ILE QG2 . 17545 1 226 . 1 1 23 23 ILE HG23 H 1 0.492 0.002 . 1 . . . A 32 ILE QG2 . 17545 1 227 . 1 1 23 23 ILE HD11 H 1 0.543 0.000 . 1 . . . A 32 ILE QD1 . 17545 1 228 . 1 1 23 23 ILE HD12 H 1 0.543 0.000 . 1 . . . A 32 ILE QD1 . 17545 1 229 . 1 1 23 23 ILE HD13 H 1 0.543 0.000 . 1 . . . A 32 ILE QD1 . 17545 1 230 . 1 1 24 24 THR HA H 1 3.833 0.000 . 1 . . . A 33 THR HA . 17545 1 231 . 1 1 24 24 THR HB H 1 4.005 0.001 . 1 . . . A 33 THR HB . 17545 1 232 . 1 1 24 24 THR HG1 H 1 4.842 0.000 . 1 . . . A 33 THR HG1 . 17545 1 233 . 1 1 24 24 THR H H 1 7.134 0.000 . 1 . . . A 33 THR HN . 17545 1 234 . 1 1 24 24 THR CA C 13 58.711 0.000 . 1 . . . A 33 THR CA . 17545 1 235 . 1 1 24 24 THR CB C 13 67.204 0.003 . 1 . . . A 33 THR CB . 17545 1 236 . 1 1 24 24 THR N N 15 108.089 0.000 . 1 . . . A 33 THR N . 17545 1 237 . 1 1 24 24 THR HG21 H 1 0.708 0.000 . 1 . . . A 33 THR QG2 . 17545 1 238 . 1 1 24 24 THR HG22 H 1 0.708 0.000 . 1 . . . A 33 THR QG2 . 17545 1 239 . 1 1 24 24 THR HG23 H 1 0.708 0.000 . 1 . . . A 33 THR QG2 . 17545 1 240 . 1 1 25 25 ASN HA H 1 4.043 0.000 . 1 . . . A 34 ASN HA . 17545 1 241 . 1 1 25 25 ASN HB2 H 1 2.902 0.005 . 2 . . . A 34 ASN HB2 . 17545 1 242 . 1 1 25 25 ASN HB3 H 1 2.668 0.003 . 2 . . . A 34 ASN HB3 . 17545 1 243 . 1 1 25 25 ASN HD21 H 1 7.196 0.001 . 2 . . . A 34 ASN HD21 . 17545 1 244 . 1 1 25 25 ASN HD22 H 1 6.546 0.000 . 2 . . . A 34 ASN HD22 . 17545 1 245 . 1 1 25 25 ASN H H 1 7.803 0.001 . 1 . . . A 34 ASN HN . 17545 1 246 . 1 1 25 25 ASN CA C 13 52.542 0.000 . 1 . . . A 34 ASN CA . 17545 1 247 . 1 1 25 25 ASN N N 15 118.339 0.000 . 1 . . . A 34 ASN N . 17545 1 248 . 1 1 25 25 ASN ND2 N 15 111.862 0.000 . 1 . . . A 34 ASN ND2 . 17545 1 249 . 1 1 26 26 ALA HA H 1 4.267 0.004 . 1 . . . A 35 ALA HA . 17545 1 250 . 1 1 26 26 ALA H H 1 6.980 0.000 . 1 . . . A 35 ALA HN . 17545 1 251 . 1 1 26 26 ALA CA C 13 49.770 0.000 . 1 . . . A 35 ALA CA . 17545 1 252 . 1 1 26 26 ALA CB C 13 18.391 0.000 . 1 . . . A 35 ALA CB . 17545 1 253 . 1 1 26 26 ALA N N 15 121.615 0.007 . 1 . . . A 35 ALA N . 17545 1 254 . 1 1 26 26 ALA HB1 H 1 1.043 0.000 . 1 . . . A 35 ALA QB . 17545 1 255 . 1 1 26 26 ALA HB2 H 1 1.043 0.000 . 1 . . . A 35 ALA QB . 17545 1 256 . 1 1 26 26 ALA HB3 H 1 1.043 0.000 . 1 . . . A 35 ALA QB . 17545 1 257 . 1 1 27 27 SER HA H 1 5.881 0.000 . 1 . . . A 36 SER HA . 17545 1 258 . 1 1 27 27 SER HB2 H 1 3.743 0.000 . 2 . . . A 36 SER HB2 . 17545 1 259 . 1 1 27 27 SER HB3 H 1 3.656 0.000 . 2 . . . A 36 SER HB3 . 17545 1 260 . 1 1 27 27 SER H H 1 8.222 0.000 . 1 . . . A 36 SER HN . 17545 1 261 . 1 1 27 27 SER CA C 13 54.062 0.000 . 1 . . . A 36 SER CA . 17545 1 262 . 1 1 27 27 SER CB C 13 64.611 0.000 . 1 . . . A 36 SER CB . 17545 1 263 . 1 1 27 27 SER N N 15 112.928 0.000 . 1 . . . A 36 SER N . 17545 1 264 . 1 1 28 28 GLN HA H 1 4.653 0.003 . 1 . . . A 37 GLN HA . 17545 1 265 . 1 1 28 28 GLN HB2 H 1 2.033 0.000 . 1 . . . A 37 GLN HB2 . 17545 1 266 . 1 1 28 28 GLN HB3 H 1 1.703 0.000 . 1 . . . A 37 GLN HB3 . 17545 1 267 . 1 1 28 28 GLN HG2 H 1 2.503 0.000 . 1 . . . A 37 GLN HG2 . 17545 1 268 . 1 1 28 28 GLN HG3 H 1 2.280 0.000 . 1 . . . A 37 GLN HG3 . 17545 1 269 . 1 1 28 28 GLN HE21 H 1 7.328 0.000 . 1 . . . A 37 GLN HE21 . 17545 1 270 . 1 1 28 28 GLN HE22 H 1 6.553 0.000 . 1 . . . A 37 GLN HE22 . 17545 1 271 . 1 1 28 28 GLN H H 1 9.356 0.000 . 1 . . . A 37 GLN HN . 17545 1 272 . 1 1 28 28 GLN CA C 13 51.916 0.000 . 1 . . . A 37 GLN CA . 17545 1 273 . 1 1 28 28 GLN CB C 13 29.298 0.004 . 1 . . . A 37 GLN CB . 17545 1 274 . 1 1 28 28 GLN N N 15 115.956 0.000 . 1 . . . A 37 GLN N . 17545 1 275 . 1 1 28 28 GLN NE2 N 15 113.484 0.000 . 1 . . . A 37 GLN NE2 . 17545 1 276 . 1 1 29 29 TRP HA H 1 4.731 0.000 . 1 . . . A 38 TRP HA . 17545 1 277 . 1 1 29 29 TRP HB2 H 1 3.287 0.199 . 1 . . . A 38 TRP HB2 . 17545 1 278 . 1 1 29 29 TRP HB3 H 1 2.914 0.000 . 1 . . . A 38 TRP HB3 . 17545 1 279 . 1 1 29 29 TRP HD1 H 1 7.174 0.000 . 1 . . . A 38 TRP HD1 . 17545 1 280 . 1 1 29 29 TRP HE1 H 1 9.491 0.000 . 1 . . . A 38 TRP HE1 . 17545 1 281 . 1 1 29 29 TRP HE3 H 1 7.986 0.000 . 1 . . . A 38 TRP HE3 . 17545 1 282 . 1 1 29 29 TRP HZ2 H 1 6.998 0.001 . 1 . . . A 38 TRP HZ2 . 17545 1 283 . 1 1 29 29 TRP HZ3 H 1 6.648 0.000 . 1 . . . A 38 TRP HZ3 . 17545 1 284 . 1 1 29 29 TRP HH2 H 1 6.756 0.000 . 1 . . . A 38 TRP HH2 . 17545 1 285 . 1 1 29 29 TRP H H 1 8.734 0.000 . 1 . . . A 38 TRP HN . 17545 1 286 . 1 1 29 29 TRP CA C 13 57.191 0.000 . 1 . . . A 38 TRP CA . 17545 1 287 . 1 1 29 29 TRP CB C 13 28.225 0.000 . 1 . . . A 38 TRP CB . 17545 1 288 . 1 1 29 29 TRP N N 15 121.366 0.003 . 1 . . . A 38 TRP N . 17545 1 289 . 1 1 29 29 TRP NE1 N 15 128.751 0.000 . 1 . . . A 38 TRP NE1 . 17545 1 290 . 1 1 30 30 GLU HA H 1 4.127 0.000 . 1 . . . A 39 GLU HA . 17545 1 291 . 1 1 30 30 GLU HB2 H 1 1.677 0.000 . 2 . . . A 39 GLU HB2 . 17545 1 292 . 1 1 30 30 GLU HG2 H 1 2.122 0.000 . 1 . . . A 39 GLU HG2 . 17545 1 293 . 1 1 30 30 GLU HG3 H 1 2.027 0.003 . 2 . . . A 39 GLU HG3 . 17545 1 294 . 1 1 30 30 GLU H H 1 8.152 0.000 . 1 . . . A 39 GLU HN . 17545 1 295 . 1 1 30 30 GLU CA C 13 54.330 0.000 . 1 . . . A 39 GLU CA . 17545 1 296 . 1 1 30 30 GLU CB C 13 27.063 0.002 . 1 . . . A 39 GLU CB . 17545 1 297 . 1 1 30 30 GLU N N 15 117.023 0.000 . 1 . . . A 39 GLU N . 17545 1 298 . 1 1 31 31 ARG HA H 1 2.484 0.000 . 1 . . . A 40 ARG HA . 17545 1 299 . 1 1 31 31 ARG HB2 H 1 1.153 0.000 . 2 . . . A 40 ARG HB2 . 17545 1 300 . 1 1 31 31 ARG HG2 H 1 0.972 0.000 . 2 . . . A 40 ARG HG2 . 17545 1 301 . 1 1 31 31 ARG HG3 H 1 0.687 0.000 . 2 . . . A 40 ARG HG3 . 17545 1 302 . 1 1 31 31 ARG HD2 H 1 2.785 0.000 . 2 . . . A 40 ARG HD2 . 17545 1 303 . 1 1 31 31 ARG HE H 1 7.044 0.000 . 1 . . . A 40 ARG HE . 17545 1 304 . 1 1 31 31 ARG H H 1 8.341 0.000 . 1 . . . A 40 ARG HN . 17545 1 305 . 1 1 31 31 ARG CA C 13 51.469 0.000 . 1 . . . A 40 ARG CA . 17545 1 306 . 1 1 31 31 ARG CB C 13 27.063 0.000 . 1 . . . A 40 ARG CB . 17545 1 307 . 1 1 31 31 ARG N N 15 125.486 0.001 . 1 . . . A 40 ARG N . 17545 1 308 . 1 1 31 31 ARG NE N 15 115.597 0.017 . 1 . . . A 40 ARG NE . 17545 1 309 . 1 1 32 32 PRO HA H 1 3.630 0.000 . 1 . . . A 41 PRO HA . 17545 1 310 . 1 1 32 32 PRO HB2 H 1 0.569 0.000 . 2 . . . A 41 PRO HB2 . 17545 1 311 . 1 1 32 32 PRO HB3 H 1 0.374 0.002 . 2 . . . A 41 PRO HB3 . 17545 1 312 . 1 1 32 32 PRO HG2 H 1 0.359 0.006 . 2 . . . A 41 PRO HG2 . 17545 1 313 . 1 1 32 32 PRO HG3 H 1 -0.281 0.000 . 2 . . . A 41 PRO HG3 . 17545 1 314 . 1 1 32 32 PRO HD2 H 1 2.248 0.005 . 2 . . . A 41 PRO HD2 . 17545 1 315 . 1 1 32 32 PRO HD3 H 1 2.044 0.000 . 2 . . . A 41 PRO HD3 . 17545 1 316 . 1 1 32 32 PRO CA C 13 59.158 0.000 . 1 . . . A 41 PRO CA . 17545 1 317 . 1 1 32 32 PRO CB C 13 28.404 0.000 . 1 . . . A 41 PRO CB . 17545 1 318 . 1 1 33 33 SER HA H 1 4.091 0.000 . 1 . . . A 42 SER HA . 17545 1 319 . 1 1 33 33 SER HB2 H 1 3.589 0.000 . 2 . . . A 42 SER HB2 . 17545 1 320 . 1 1 33 33 SER HB3 H 1 3.484 0.003 . 2 . . . A 42 SER HB3 . 17545 1 321 . 1 1 33 33 SER H H 1 7.993 0.000 . 1 . . . A 42 SER HN . 17545 1 322 . 1 1 33 33 SER CA C 13 55.045 0.000 . 1 . . . A 42 SER CA . 17545 1 323 . 1 1 33 33 SER CB C 13 62.197 0.000 . 1 . . . A 42 SER CB . 17545 1 324 . 1 1 33 33 SER N N 15 115.267 0.000 . 1 . . . A 42 SER N . 17545 1 325 . 1 1 34 34 GLY HA2 H 1 3.750 0.000 . 1 . . . A 43 GLY HA1 . 17545 1 326 . 1 1 34 34 GLY H H 1 8.350 0.000 . 1 . . . A 43 GLY HN . 17545 1 327 . 1 1 34 34 GLY CA C 13 42.708 0.000 . 1 . . . A 43 GLY CA . 17545 1 328 . 1 1 34 34 GLY N N 15 110.372 0.000 . 1 . . . A 43 GLY N . 17545 1 329 . 1 1 35 35 ASN HA H 1 4.579 0.000 . 1 . . . A 44 ASN HA . 17545 1 330 . 1 1 35 35 ASN HB2 H 1 2.644 0.000 . 2 . . . A 44 ASN HB2 . 17545 1 331 . 1 1 35 35 ASN HB3 H 1 2.499 0.002 . 1 . . . A 44 ASN HB3 . 17545 1 332 . 1 1 35 35 ASN HD21 H 1 7.454 0.007 . 2 . . . A 44 ASN HD21 . 17545 1 333 . 1 1 35 35 ASN HD22 H 1 6.745 0.000 . 2 . . . A 44 ASN HD22 . 17545 1 334 . 1 1 35 35 ASN H H 1 8.235 0.000 . 1 . . . A 44 ASN HN . 17545 1 335 . 1 1 35 35 ASN CA C 13 50.665 0.000 . 1 . . . A 44 ASN CA . 17545 1 336 . 1 1 35 35 ASN CB C 13 36.271 0.000 . 1 . . . A 44 ASN CB . 17545 1 337 . 1 1 35 35 ASN N N 15 118.463 0.000 . 1 . . . A 44 ASN N . 17545 1 338 . 1 1 35 35 ASN ND2 N 15 112.900 0.000 . 1 . . . A 44 ASN ND2 . 17545 1 339 . 1 1 36 36 SER HA H 1 4.067 0.000 . 1 . . . A 45 SER HA . 17545 1 340 . 1 1 36 36 SER HB2 H 1 3.623 0.002 . 2 . . . A 45 SER HB2 . 17545 1 341 . 1 1 36 36 SER H H 1 7.771 0.001 . 1 . . . A 45 SER HN . 17545 1 342 . 1 1 36 36 SER CA C 13 57.459 0.000 . 1 . . . A 45 SER CA . 17545 1 343 . 1 1 36 36 SER CB C 13 61.840 0.000 . 1 . . . A 45 SER CB . 17545 1 344 . 1 1 36 36 SER N N 15 121.260 0.003 . 1 . . . A 45 SER N . 17545 1 345 . 2 2 1 1 ILE HA H 1 4.244 0.000 . 1 . . . B 176 ILE HA . 17545 1 346 . 2 2 1 1 ILE HD11 H 1 0.390 0.000 . 1 . . . B 176 ILE HD12 . 17545 1 347 . 2 2 1 1 ILE HD12 H 1 0.390 0.000 . 1 . . . B 176 ILE HD12 . 17545 1 348 . 2 2 1 1 ILE HD13 H 1 0.390 0.000 . 1 . . . B 176 ILE HD12 . 17545 1 349 . 2 2 1 1 ILE H H 1 8.079 0.000 . 1 . . . B 176 ILE H1 . 17545 1 350 . 2 2 2 2 PRO HA H 1 3.787 0.000 . 1 . . . B 177 PRO HA . 17545 1 351 . 2 2 2 2 PRO HB2 H 1 1.694 0.001 . 2 . . . B 177 PRO HB2 . 17545 1 352 . 2 2 2 2 PRO HB3 H 1 1.601 0.000 . 2 . . . B 177 PRO HB3 . 17545 1 353 . 2 2 2 2 PRO HG2 H 1 1.593 0.002 . 2 . . . B 177 PRO HG2 . 17545 1 354 . 2 2 2 2 PRO HG3 H 1 1.435 0.005 . 2 . . . B 177 PRO HG3 . 17545 1 355 . 2 2 2 2 PRO HD2 H 1 3.173 0.015 . 2 . . . B 177 PRO HD2 . 17545 1 356 . 2 2 3 3 GLU H H 1 8.122 0.002 . 1 . . . B 178 GLU H . 17545 1 357 . 2 2 3 3 GLU HA H 1 4.144 0.000 . 1 . . . B 178 GLU HA . 17545 1 358 . 2 2 3 3 GLU HB2 H 1 1.848 0.005 . 2 . . . B 178 GLU HB2 . 17545 1 359 . 2 2 3 3 GLU HB3 H 1 1.738 0.000 . 2 . . . B 178 GLU HB3 . 17545 1 360 . 2 2 3 3 GLU HG2 H 1 2.054 0.004 . 2 . . . B 178 GLU HG2 . 17545 1 361 . 2 2 3 3 GLU HG3 H 1 1.992 0.003 . 2 . . . B 178 GLU HG3 . 17545 1 362 . 2 2 4 4 TPO H H 1 8.183 0.000 . 1 . . . B 179 TPO H . 17545 1 363 . 2 2 5 5 PRO HA H 1 4.482 0.000 . 1 . . . B 180 PRO HA . 17545 1 364 . 2 2 5 5 PRO HB2 H 1 1.793 0.000 . 2 . . . B 180 PRO HB2 . 17545 1 365 . 2 2 5 5 PRO HB3 H 1 1.687 0.004 . 2 . . . B 180 PRO HB3 . 17545 1 366 . 2 2 5 5 PRO HG2 H 1 1.802 0.000 . 2 . . . B 180 PRO HG2 . 17545 1 367 . 2 2 5 5 PRO HG3 H 1 1.693 0.000 . 2 . . . B 180 PRO HG3 . 17545 1 368 . 2 2 5 5 PRO HD2 H 1 3.494 0.008 . 2 . . . B 180 PRO HD2 . 17545 1 369 . 2 2 5 5 PRO HD3 H 1 3.258 0.000 . 2 . . . B 180 PRO HD3 . 17545 1 370 . 2 2 6 6 PRO HA H 1 4.214 0.005 . 1 . . . B 181 PRO HA . 17545 1 371 . 2 2 6 6 PRO HB2 H 1 2.040 0.008 . 2 . . . B 181 PRO HB2 . 17545 1 372 . 2 2 6 6 PRO HG2 H 1 1.792 0.009 . 2 . . . B 181 PRO HG2 . 17545 1 373 . 2 2 6 6 PRO HG3 H 1 1.599 0.002 . 2 . . . B 181 PRO HG3 . 17545 1 374 . 2 2 6 6 PRO HD2 H 1 3.697 0.000 . 2 . . . B 181 PRO HD2 . 17545 1 375 . 2 2 6 6 PRO HD3 H 1 3.399 0.009 . 2 . . . B 181 PRO HD3 . 17545 1 376 . 2 2 8 8 GLY HA3 H 1 3.647 0.000 . 2 . . . B 183 GLY HA2 . 17545 1 stop_ save_