data_17545 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the first domain of human PIN1 in complex with a human Smad3 derived peptide. ; _BMRB_accession_number 17545 _BMRB_flat_file_name bmr17545.str _Entry_type original _Submission_date 2011-03-22 _Accession_date 2011-03-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structure of the first domain of human PIN1 in complex with a human Smad3 derived peptide( resi 173-186).' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Macias Maria J. . 2 Aragon Eric . . 3 Goerner Nina . . 4 Zaromytidou Alexia-Ileana . . 5 Xi Qiaoran . . 6 Escobedo Albert . . 7 Massague Joan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 251 "13C chemical shifts" 65 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-23 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17544 'second domain of human Nedd4L in complex with a doubly phosphorylated human Smad3 derived peptide' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A Smad action turnover switch operated by WW domain readers of a phosphoserine code.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21685363 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aragon Eric . . 2 Goerner Nina . . 3 Zaromytidou Alexia-Ileana . . 4 Xi Qiaoran . . 5 Escobedo Albert . . 6 Massague Joan . . 7 Macias Maria J. . stop_ _Journal_abbreviation 'Genes Dev.' _Journal_name_full 'Genes & development' _Journal_volume 25 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1275 _Page_last 1288 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'first domain of human PIN1 in complex with a human Smad3 derived peptide( resi 173-186)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PIN1 $PIN1 Smad3 $Smad3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PIN1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'first domain of human PIN1' _Molecular_mass 4231.730 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; KLPPGWEKRMSRSSGRVYYF NHITNASQWERPSGNS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 10 LYS 2 11 LEU 3 12 PRO 4 13 PRO 5 14 GLY 6 15 TRP 7 16 GLU 8 17 LYS 9 18 ARG 10 19 MET 11 20 SER 12 21 ARG 13 22 SER 14 23 SER 15 24 GLY 16 25 ARG 17 26 VAL 18 27 TYR 19 28 TYR 20 29 PHE 21 30 ASN 22 31 HIS 23 32 ILE 24 33 THR 25 34 ASN 26 35 ALA 27 36 SER 28 37 GLN 29 38 TRP 30 39 GLU 31 40 ARG 32 41 PRO 33 42 SER 34 43 GLY 35 44 ASN 36 45 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16070 Pin1_WW 94.44 36 100.00 100.00 1.16e-15 BMRB 16088 Pin1_WW 94.44 36 100.00 100.00 1.16e-15 BMRB 19258 entity 94.44 43 100.00 100.00 6.53e-16 BMRB 19259 Pin1 94.44 43 97.06 97.06 2.18e-15 BMRB 25569 Pin1 91.67 33 100.00 100.00 6.32e-15 PDB 1F8A "Structural Basis For The Phosphoserine-proline Recognition By Group Iv Ww Domains" 100.00 167 100.00 100.00 5.06e-17 PDB 1I6C "Solution Structure Of Pin1 Ww Domain" 100.00 39 100.00 100.00 5.13e-17 PDB 1I8G "Solution Structure Of Pin1 Ww Domain Complexed With Cdc25 Phosphothreonine Peptide" 100.00 39 100.00 100.00 5.13e-17 PDB 1I8H "Solution Structure Of Pin1 Ww Domain Complexed With Human Tau Phosphothreonine Peptide" 100.00 39 100.00 100.00 5.13e-17 PDB 1NMV "Solution Structure Of Human Pin1" 100.00 163 100.00 100.00 4.45e-17 PDB 1PIN "Pin1 Peptidyl-prolyl Cis-trans Isomerase From Homo Sapiens" 100.00 163 100.00 100.00 4.45e-17 PDB 2ITK "Human Pin1 Bound To D-Peptide" 100.00 167 97.22 97.22 4.52e-16 PDB 2KCF "The Nmr Solution Structure Of The Isolated Apo Pin1 Ww Domain" 94.44 36 100.00 100.00 1.16e-15 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 5.97e-17 PDB 2M8I "Structure Of Pin1 Ww Domain" 94.44 43 100.00 100.00 6.53e-16 PDB 2M8J "Structure Of Pin1 Ww Domain Phospho-mimic S16e" 94.44 43 97.06 97.06 2.18e-15 PDB 2Q5A "Human Pin1 Bound To L-Peptide" 100.00 167 97.22 97.22 4.52e-16 PDB 2XP3 "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 100.00 167 97.22 97.22 4.52e-16 PDB 2XP4 "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 100.00 167 97.22 97.22 4.52e-16 PDB 2XP5 "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 100.00 167 97.22 97.22 4.52e-16 PDB 2XP6 "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 100.00 167 97.22 97.22 4.29e-16 PDB 2XP7 "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 100.00 167 97.22 97.22 4.52e-16 PDB 2XP8 "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 100.00 167 97.22 97.22 4.52e-16 PDB 2XP9 "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 100.00 167 97.22 97.22 4.52e-16 PDB 2XPA "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 100.00 167 97.22 97.22 4.52e-16 PDB 2XPB "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 100.00 167 97.22 97.22 4.52e-16 PDB 2ZQS "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 100.00 163 100.00 100.00 4.27e-17 PDB 2ZQT "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 100.00 163 100.00 100.00 4.59e-17 PDB 2ZQU "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 100.00 163 97.22 97.22 1.02e-15 PDB 2ZQV "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 100.00 163 97.22 97.22 7.38e-16 PDB 2ZR4 "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 100.00 163 97.22 100.00 9.85e-17 PDB 2ZR5 "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 100.00 163 100.00 100.00 4.74e-17 PDB 2ZR6 "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 100.00 163 97.22 97.22 3.91e-16 PDB 3KAB "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" 100.00 167 97.22 97.22 4.52e-16 PDB 3KAD "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" 100.00 167 97.22 97.22 4.29e-16 PDB 3KAF "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" 100.00 167 97.22 97.22 4.29e-16 PDB 3KAG "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" 100.00 167 97.22 97.22 4.52e-16 PDB 3KAH "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" 100.00 167 97.22 97.22 4.52e-16 PDB 3KAI "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" 100.00 167 97.22 97.22 4.52e-16 PDB 3KCE "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" 100.00 167 97.22 97.22 4.52e-16 PDB 3NTP "Human Pin1 Complexed With Reduced Amide Inhibitor" 100.00 167 97.22 97.22 4.52e-16 PDB 3ODK "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 100.00 167 97.22 97.22 4.52e-16 PDB 3OOB "Structural And Functional Insights Of Directly Targeting Pin1 By Epigallocatechin-3-Gallate" 100.00 163 97.22 97.22 3.91e-16 PDB 3TC5 "Selective Targeting Of Disease-Relevant Protein Binding Domains By O- Phosphorylated Natural Product Derivatives" 100.00 166 97.22 97.22 4.22e-16 PDB 3TCZ "Human Pin1 Bound To Cis Peptidomimetic Inhibitor" 100.00 158 97.22 97.22 4.22e-16 PDB 3TDB "Human Pin1 Bound To Trans Peptidomimetic Inhibitor" 100.00 158 97.22 97.22 4.22e-16 PDB 3WH0 "Structure Of Pin1 Complex With 18-crown-6" 100.00 163 97.22 97.22 3.91e-16 PDB 4GWT "Structure Of Racemic Pin1 Ww Domain Cocrystallized With Dl-malic Acid" 94.44 36 100.00 100.00 1.16e-15 PDB 4GWV "Structure Of Racemic Pin1 Ww Domain Cocrystallized With Tri-ammonium Citrate" 94.44 36 100.00 100.00 1.16e-15 PDB 4QIB "Oxidation-mediated Inhibition Of The Peptidyl-prolyl Isomerase Pin1" 97.22 159 97.14 97.14 1.95e-15 PDB 4U84 "Human Pin1 With S-hydroxyl-cysteine 113" 100.00 181 97.22 97.22 6.56e-16 PDB 4U85 "Human Pin1 With Cysteine Sulfinic Acid 113" 100.00 181 97.22 97.22 6.56e-16 PDB 4U86 "Human Pin1 With Cysteine Sulfonic Acid 113" 100.00 181 97.22 97.22 6.56e-16 DBJ BAA87037 "PIN1 [Mus sp.]" 100.00 165 97.22 97.22 3.87e-16 DBJ BAA87038 "PIN1 [Mus sp.]" 100.00 165 97.22 97.22 3.87e-16 DBJ BAB22270 "unnamed protein product [Mus musculus]" 100.00 165 97.22 97.22 3.87e-16 DBJ BAB22743 "unnamed protein product [Mus musculus]" 100.00 165 97.22 97.22 3.87e-16 DBJ BAC35631 "unnamed protein product [Mus musculus]" 100.00 165 97.22 97.22 3.87e-16 EMBL CAG28582 "UBL5 [Homo sapiens]" 100.00 163 100.00 100.00 4.45e-17 GB AAC50492 "Pin1 [Homo sapiens]" 100.00 163 100.00 100.00 4.45e-17 GB AAH02899 "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Homo sapiens]" 100.00 163 100.00 100.00 4.45e-17 GB AAH38254 "Protein (peptidyl-prolyl cis/trans isomerase) NIMA-interacting 1 [Mus musculus]" 100.00 165 97.22 97.22 3.87e-16 GB AAI12584 "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Bos taurus]" 100.00 163 100.00 100.00 4.54e-17 GB AAV38138 "protein (peptidyl-prolyl cis/trans isomerase) NIMA-interacting 1 [Homo sapiens]" 100.00 163 100.00 100.00 4.45e-17 PRF 2209428A "peptidyl-Pro isomerase" 100.00 163 100.00 100.00 4.45e-17 REF NP_001029804 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Bos taurus]" 100.00 163 100.00 100.00 4.54e-17 REF NP_001231300 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Sus scrofa]" 100.00 163 100.00 100.00 5.15e-17 REF NP_001270625 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Macaca fascicularis]" 100.00 163 97.22 97.22 3.75e-16 REF NP_006212 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Homo sapiens]" 100.00 163 100.00 100.00 4.45e-17 REF NP_075860 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Mus musculus]" 100.00 165 97.22 97.22 3.87e-16 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 4.45e-17 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 3.75e-16 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 4.54e-17 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 3.87e-16 TPG DAA28013 "TPA: peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Bos taurus]" 100.00 163 100.00 100.00 4.54e-17 stop_ save_ save_Smad3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human Smad3 derived peptide' _Molecular_mass 886.891 _Mol_thiol_state 'not present' _Details . _Residue_count 8 _Mol_residue_sequence IPEXPPPG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 176 ILE 2 177 PRO 3 178 GLU 4 179 TPO 5 180 PRO 6 181 PRO 7 182 PRO 8 183 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_TPO _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOTHREONINE _BMRB_code . _PDB_code TPO _Standard_residue_derivative . _Molecular_mass 199.099 _Mol_paramagnetic no _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 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG2 CG2 C . 0 . ? OG1 OG1 O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 H . 0 . ? HG23 HG23 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG2 ? ? SING CB OG1 ? ? SING CB HB ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? SING OG1 P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PIN1 human 9606 Eukaryota Metazoa Homo sapiens $Smad3 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $PIN1 'recombinant technology' . . . . pETM11 $Smad3 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H _Saveframe_category sample _Sample_type solution _Details 'Unlabeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PIN1 1 mM 'natural abundance' $Smad3 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_15N _Saveframe_category sample _Sample_type solution _Details '15N labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PIN1 1 mM '[U-100% 15N]' $Smad3 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_15N13C _Saveframe_category sample _Sample_type solution _Details '15N,13C labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PIN1 1 mM '[U-100% 13C; U-100% 15N]' $Smad3 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $H save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $H save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N13C save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N13C save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 285 . K pH 7 . pH pressure 1 . atm 'ionic strength' 0.420 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $H $15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PIN1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 10 1 LYS HA H 4.047 0.003 1 2 10 1 LYS HB2 H 1.596 0.000 2 3 10 1 LYS HB3 H 1.544 0.000 2 4 10 1 LYS HG2 H 1.479 0.000 1 5 10 1 LYS HD2 H 1.241 0.001 1 6 10 1 LYS HE2 H 2.784 0.000 2 7 10 1 LYS H H 8.135 0.000 1 8 10 1 LYS CA C 53.800 0.000 1 9 10 1 LYS CB C 30.093 0.001 1 10 10 1 LYS N N 123.823 0.000 1 11 11 2 LEU HA H 4.382 0.000 1 12 11 2 LEU HB2 H 1.635 0.000 2 13 11 2 LEU HB3 H 1.565 0.007 2 14 11 2 LEU HG H 1.178 0.000 1 15 11 2 LEU H H 8.436 0.005 1 16 11 2 LEU CA C 50.169 0.003 1 17 11 2 LEU CB C 39.677 0.001 1 18 11 2 LEU N N 125.188 0.000 1 19 11 2 LEU HD1 H 0.856 0.000 1 20 11 2 LEU HD2 H 0.549 0.004 1 21 12 3 PRO HA H 4.605 0.000 1 22 12 3 PRO HB2 H 2.361 0.000 1 23 12 3 PRO HB3 H 1.768 0.000 2 24 12 3 PRO HG2 H 1.544 0.000 2 25 12 3 PRO HG3 H 1.395 0.000 2 26 12 3 PRO HD2 H 3.457 0.000 2 27 12 3 PRO HD3 H 2.766 0.000 2 28 13 4 PRO HA H 4.123 0.000 1 29 13 4 PRO HB2 H 2.135 0.000 2 30 13 4 PRO HB3 H 1.942 0.000 2 31 13 4 PRO HG2 H 1.814 0.003 2 32 13 4 PRO HG3 H 1.636 0.004 2 33 13 4 PRO HD2 H 3.701 0.000 2 34 13 4 PRO HD3 H 3.405 0.000 2 35 13 4 PRO CA C 62.005 0.000 1 36 13 4 PRO CB C 29.185 0.000 1 37 14 5 GLY HA2 H 3.778 0.000 2 38 14 5 GLY HA3 H 3.004 0.000 2 39 14 5 GLY H H 8.578 0.000 1 40 14 5 GLY CA C 42.440 0.000 1 41 14 5 GLY N N 111.886 0.000 1 42 15 6 TRP HA H 5.027 0.000 1 43 15 6 TRP HB2 H 3.016 0.199 1 44 15 6 TRP HB3 H 2.749 0.000 1 45 15 6 TRP HD1 H 6.728 0.000 1 46 15 6 TRP HE1 H 10.369 0.000 1 47 15 6 TRP HE3 H 6.785 0.000 1 48 15 6 TRP HZ2 H 7.171 0.001 1 49 15 6 TRP HZ3 H 6.705 0.000 1 50 15 6 TRP HH2 H 7.222 0.000 1 51 15 6 TRP H H 7.175 0.000 1 52 15 6 TRP CA C 54.775 0.000 1 53 15 6 TRP CB C 29.891 0.000 1 54 15 6 TRP N N 117.296 0.003 1 55 15 6 TRP NE1 N 129.427 0.000 1 56 16 7 GLU HA H 4.620 0.000 1 57 16 7 GLU HB2 H 2.036 0.000 2 58 16 7 GLU HB3 H 1.958 0.000 2 59 16 7 GLU HG2 H 2.310 0.003 2 60 16 7 GLU HG3 H 2.292 0.001 2 61 16 7 GLU H H 9.610 0.000 1 62 16 7 GLU CA C 52.018 0.000 1 63 16 7 GLU CB C 31.943 0.002 1 64 16 7 GLU N N 120.870 0.000 1 65 17 8 LYS HA H 4.266 0.000 1 66 17 8 LYS HB2 H 1.498 0.000 1 67 17 8 LYS HB3 H 1.398 0.000 1 68 17 8 LYS HG2 H 0.846 0.000 2 69 17 8 LYS HD2 H 0.905 0.017 2 70 17 8 LYS HE2 H 2.746 0.000 1 71 17 8 LYS H H 8.667 0.000 1 72 17 8 LYS CA C 53.565 0.000 1 73 17 8 LYS CB C 30.934 0.000 1 74 17 8 LYS N N 124.642 0.000 1 75 18 9 ARG HA H 4.110 0.000 1 76 18 9 ARG HB2 H 0.873 0.006 2 77 18 9 ARG HB3 H -0.239 0.000 1 78 18 9 ARG HG2 H 0.961 0.005 1 79 18 9 ARG HG3 H 1.073 0.000 1 80 18 9 ARG HD2 H 2.679 0.000 2 81 18 9 ARG HD3 H 2.532 0.000 2 82 18 9 ARG HE H 6.612 0.000 1 83 18 9 ARG HH21 H 6.213 0.000 2 84 18 9 ARG H H 8.602 0.000 1 85 18 9 ARG CA C 51.379 0.000 1 86 18 9 ARG CB C 31.068 0.002 1 87 18 9 ARG N N 126.206 0.000 1 88 18 9 ARG NE N 112.604 0.000 1 89 19 10 MET HA H 4.697 0.000 1 90 19 10 MET HB2 H 1.578 0.000 2 91 19 10 MET HG2 H 2.224 0.000 2 92 19 10 MET HG3 H 1.767 0.000 2 93 19 10 MET H H 7.979 0.003 1 94 19 10 MET CA C 51.312 0.000 1 95 19 10 MET CB C 31.708 0.000 1 96 19 10 MET N N 117.023 0.000 1 97 20 11 SER HA H 4.775 0.000 1 98 20 11 SER HB2 H 4.165 0.000 1 99 20 11 SER HB3 H 4.080 0.007 1 100 20 11 SER H H 8.988 0.000 1 101 20 11 SER CA C 55.145 0.000 1 102 20 11 SER CB C 60.929 0.002 1 103 20 11 SER N N 120.523 0.000 1 104 21 12 ARG HA H 3.849 0.001 1 105 21 12 ARG HB2 H 1.749 0.000 2 106 21 12 ARG HG2 H 1.571 0.000 2 107 21 12 ARG HG3 H 1.677 0.002 2 108 21 12 ARG HD2 H 3.087 0.096 2 109 21 12 ARG HD3 H 2.914 0.000 1 110 21 12 ARG HE H 7.761 0.003 1 111 21 12 ARG H H 8.473 0.000 1 112 21 12 ARG CA C 55.751 0.003 1 113 21 12 ARG CB C 27.975 0.000 1 114 21 12 ARG NE N 115.299 0.000 1 115 22 13 SER HA H 4.158 0.002 1 116 22 13 SER HB2 H 3.743 0.326 2 117 22 13 SER HB3 H 3.665 0.477 2 118 22 13 SER H H 8.624 0.005 1 119 22 13 SER CA C 57.548 0.002 1 120 22 13 SER CB C 61.035 0.000 1 121 22 13 SER N N 113.028 0.000 1 122 23 14 SER HA H 4.165 0.000 1 123 23 14 SER HB2 H 3.738 0.000 2 124 23 14 SER HB3 H 3.521 0.005 2 125 23 14 SER H H 7.810 0.001 1 126 23 14 SER CA C 55.850 0.000 1 127 23 14 SER CB C 64.522 0.004 1 128 23 14 SER N N 112.803 0.001 1 129 24 15 GLY HA2 H 3.931 0.001 2 130 24 15 GLY HA3 H 3.644 0.000 2 131 24 15 GLY H H 7.754 0.000 1 132 24 15 GLY CA C 43.914 0.000 1 133 24 15 GLY N N 112.482 0.002 1 134 25 16 ARG HA H 4.196 0.000 1 135 25 16 ARG HB2 H 1.542 0.000 1 136 25 16 ARG HB3 H 1.428 0.002 1 137 25 16 ARG HG2 H 1.777 0.000 2 138 25 16 ARG HD2 H 2.609 0.000 2 139 25 16 ARG HD3 H 2.296 0.000 1 140 25 16 ARG HE H 6.573 0.000 1 141 25 16 ARG HH21 H 5.881 0.002 1 142 25 16 ARG H H 7.477 0.000 1 143 25 16 ARG CA C 53.436 0.000 1 144 25 16 ARG CB C 30.013 0.000 1 145 25 16 ARG N N 119.530 0.000 1 146 25 16 ARG NE N 114.165 0.000 1 147 26 17 VAL HA H 4.450 0.002 1 148 26 17 VAL HB H 1.758 0.002 1 149 26 17 VAL H H 8.318 0.003 1 150 26 17 VAL CA C 60.052 0.000 1 151 26 17 VAL CB C 30.371 0.001 1 152 26 17 VAL N N 124.146 0.000 1 153 26 17 VAL HG1 H 0.817 0.000 1 154 26 17 VAL HG2 H 0.577 0.000 1 155 27 18 TYR HA H 4.705 0.001 1 156 27 18 TYR HB2 H 2.489 0.000 2 157 27 18 TYR HB3 H 2.231 0.000 2 158 27 18 TYR H H 8.472 0.000 1 159 27 18 TYR CA C 52.989 0.001 1 160 27 18 TYR CB C 36.986 0.000 1 161 27 18 TYR N N 122.086 0.000 1 162 27 18 TYR HD1 H 6.092 0.000 1 163 27 18 TYR HD2 H 6.092 0.000 1 164 27 18 TYR HE1 H 6.568 0.000 1 165 27 18 TYR HE2 H 6.568 0.000 1 166 28 19 TYR HA H 5.098 0.000 1 167 28 19 TYR HB2 H 2.767 0.005 2 168 28 19 TYR HB3 H 2.486 0.000 1 169 28 19 TYR H H 8.786 0.000 1 170 28 19 TYR CA C 54.866 0.000 1 171 28 19 TYR CB C 38.953 0.234 1 172 28 19 TYR N N 116.502 0.000 1 173 28 19 TYR HD1 H 6.545 0.000 1 174 28 19 TYR HD2 H 6.545 0.000 1 175 28 19 TYR HE1 H 6.642 0.000 1 176 28 19 TYR HE2 H 6.642 0.000 1 177 29 20 PHE HA H 5.555 0.000 1 178 29 20 PHE HB2 H 2.889 0.000 1 179 29 20 PHE HB3 H 2.533 0.002 1 180 29 20 PHE HZ H 7.026 0.096 1 181 29 20 PHE H H 9.234 0.001 1 182 29 20 PHE CB C 41.863 0.000 1 183 29 20 PHE N N 124.444 0.000 1 184 29 20 PHE HD1 H 6.750 0.001 1 185 29 20 PHE HD2 H 6.750 0.001 1 186 29 20 PHE HE1 H 6.705 0.000 1 187 29 20 PHE HE2 H 6.705 0.000 1 188 30 21 ASN HA H 4.069 0.000 1 189 30 21 ASN HB2 H 1.772 0.000 2 190 30 21 ASN HB3 H -0.948 0.000 2 191 30 21 ASN HD21 H 6.383 0.000 2 192 30 21 ASN HD22 H 4.050 0.000 1 193 30 21 ASN H H 8.074 0.000 1 194 30 21 ASN CA C 48.161 0.000 1 195 30 21 ASN CB C 35.466 0.004 1 196 30 21 ASN N N 128.936 0.000 1 197 30 21 ASN ND2 N 109.682 0.004 1 198 31 22 HIS HA H 3.720 0.000 1 199 31 22 HIS HB2 H 3.054 0.000 2 200 31 22 HIS HB3 H 2.795 0.000 2 201 31 22 HIS HD1 H 6.751 0.001 1 202 31 22 HIS HD2 H 6.753 0.017 1 203 31 22 HIS HE1 H 7.812 0.019 1 204 31 22 HIS H H 7.811 0.000 1 205 31 22 HIS CA C 55.313 0.000 1 206 31 22 HIS CB C 26.884 0.001 1 207 31 22 HIS N N 120.721 0.000 1 208 32 23 ILE HA H 3.611 0.000 1 209 32 23 ILE HB H 1.779 0.000 1 210 32 23 ILE HG12 H 1.024 0.000 2 211 32 23 ILE HG13 H 0.714 0.000 2 212 32 23 ILE H H 8.072 0.003 1 213 32 23 ILE CA C 60.767 0.002 1 214 32 23 ILE CB C 34.572 0.004 1 215 32 23 ILE N N 121.846 0.000 1 216 32 23 ILE HG2 H 0.492 0.002 1 217 32 23 ILE HD1 H 0.543 0.000 1 218 33 24 THR HA H 3.833 0.000 1 219 33 24 THR HB H 4.005 0.001 1 220 33 24 THR HG1 H 4.842 0.000 1 221 33 24 THR H H 7.134 0.000 1 222 33 24 THR CA C 58.711 0.000 1 223 33 24 THR CB C 67.204 0.003 1 224 33 24 THR N N 108.089 0.000 1 225 33 24 THR HG2 H 0.708 0.000 1 226 34 25 ASN HA H 4.043 0.000 1 227 34 25 ASN HB2 H 2.902 0.005 2 228 34 25 ASN HB3 H 2.668 0.003 2 229 34 25 ASN HD21 H 7.196 0.001 2 230 34 25 ASN HD22 H 6.546 0.000 2 231 34 25 ASN H H 7.803 0.001 1 232 34 25 ASN CA C 52.542 0.000 1 233 34 25 ASN N N 118.339 0.000 1 234 34 25 ASN ND2 N 111.862 0.000 1 235 35 26 ALA HA H 4.267 0.004 1 236 35 26 ALA H H 6.980 0.000 1 237 35 26 ALA CA C 49.770 0.000 1 238 35 26 ALA CB C 18.391 0.000 1 239 35 26 ALA N N 121.615 0.007 1 240 35 26 ALA HB H 1.043 0.000 1 241 36 27 SER HA H 5.881 0.000 1 242 36 27 SER HB2 H 3.743 0.000 2 243 36 27 SER HB3 H 3.656 0.000 2 244 36 27 SER H H 8.222 0.000 1 245 36 27 SER CA C 54.062 0.000 1 246 36 27 SER CB C 64.611 0.000 1 247 36 27 SER N N 112.928 0.000 1 248 37 28 GLN HA H 4.653 0.003 1 249 37 28 GLN HB2 H 2.033 0.000 1 250 37 28 GLN HB3 H 1.703 0.000 1 251 37 28 GLN HG2 H 2.503 0.000 1 252 37 28 GLN HG3 H 2.280 0.000 1 253 37 28 GLN HE21 H 7.328 0.000 1 254 37 28 GLN HE22 H 6.553 0.000 1 255 37 28 GLN H H 9.356 0.000 1 256 37 28 GLN CA C 51.916 0.000 1 257 37 28 GLN CB C 29.298 0.004 1 258 37 28 GLN N N 115.956 0.000 1 259 37 28 GLN NE2 N 113.484 0.000 1 260 38 29 TRP HA H 4.731 0.000 1 261 38 29 TRP HB2 H 3.287 0.199 1 262 38 29 TRP HB3 H 2.914 0.000 1 263 38 29 TRP HD1 H 7.174 0.000 1 264 38 29 TRP HE1 H 9.491 0.000 1 265 38 29 TRP HE3 H 7.986 0.000 1 266 38 29 TRP HZ2 H 6.998 0.001 1 267 38 29 TRP HZ3 H 6.648 0.000 1 268 38 29 TRP HH2 H 6.756 0.000 1 269 38 29 TRP H H 8.734 0.000 1 270 38 29 TRP CA C 57.191 0.000 1 271 38 29 TRP CB C 28.225 0.000 1 272 38 29 TRP N N 121.366 0.003 1 273 38 29 TRP NE1 N 128.751 0.000 1 274 39 30 GLU HA H 4.127 0.000 1 275 39 30 GLU HB2 H 1.677 0.000 2 276 39 30 GLU HG2 H 2.122 0.000 1 277 39 30 GLU HG3 H 2.027 0.003 2 278 39 30 GLU H H 8.152 0.000 1 279 39 30 GLU CA C 54.330 0.000 1 280 39 30 GLU CB C 27.063 0.002 1 281 39 30 GLU N N 117.023 0.000 1 282 40 31 ARG HA H 2.484 0.000 1 283 40 31 ARG HB2 H 1.153 0.000 2 284 40 31 ARG HG2 H 0.972 0.000 2 285 40 31 ARG HG3 H 0.687 0.000 2 286 40 31 ARG HD2 H 2.785 0.000 2 287 40 31 ARG HE H 7.044 0.000 1 288 40 31 ARG H H 8.341 0.000 1 289 40 31 ARG CA C 51.469 0.000 1 290 40 31 ARG CB C 27.063 0.000 1 291 40 31 ARG N N 125.486 0.001 1 292 40 31 ARG NE N 115.597 0.017 1 293 41 32 PRO HA H 3.630 0.000 1 294 41 32 PRO HB2 H 0.569 0.000 2 295 41 32 PRO HB3 H 0.374 0.002 2 296 41 32 PRO HG2 H 0.359 0.006 2 297 41 32 PRO HG3 H -0.281 0.000 2 298 41 32 PRO HD2 H 2.248 0.005 2 299 41 32 PRO HD3 H 2.044 0.000 2 300 41 32 PRO CA C 59.158 0.000 1 301 41 32 PRO CB C 28.404 0.000 1 302 42 33 SER HA H 4.091 0.000 1 303 42 33 SER HB2 H 3.589 0.000 2 304 42 33 SER HB3 H 3.484 0.003 2 305 42 33 SER H H 7.993 0.000 1 306 42 33 SER CA C 55.045 0.000 1 307 42 33 SER CB C 62.197 0.000 1 308 42 33 SER N N 115.267 0.000 1 309 43 34 GLY HA2 H 3.750 0.000 1 310 43 34 GLY H H 8.350 0.000 1 311 43 34 GLY CA C 42.708 0.000 1 312 43 34 GLY N N 110.372 0.000 1 313 44 35 ASN HA H 4.579 0.000 1 314 44 35 ASN HB2 H 2.644 0.000 2 315 44 35 ASN HB3 H 2.499 0.002 1 316 44 35 ASN HD21 H 7.454 0.007 2 317 44 35 ASN HD22 H 6.745 0.000 2 318 44 35 ASN H H 8.235 0.000 1 319 44 35 ASN CA C 50.665 0.000 1 320 44 35 ASN CB C 36.271 0.000 1 321 44 35 ASN N N 118.463 0.000 1 322 44 35 ASN ND2 N 112.900 0.000 1 323 45 36 SER HA H 4.067 0.000 1 324 45 36 SER HB2 H 3.623 0.002 2 325 45 36 SER H H 7.771 0.001 1 326 45 36 SER CA C 57.459 0.000 1 327 45 36 SER CB C 61.840 0.000 1 328 45 36 SER N N 121.260 0.003 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $H $15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Smad3 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 176 1 ILE HA H 4.244 0.000 1 2 176 1 ILE HD1 H 0.390 0.000 1 3 176 1 ILE H H 8.079 0.000 1 4 177 2 PRO HA H 3.787 0.000 1 5 177 2 PRO HB2 H 1.694 0.001 2 6 177 2 PRO HB3 H 1.601 0.000 2 7 177 2 PRO HG2 H 1.593 0.002 2 8 177 2 PRO HG3 H 1.435 0.005 2 9 177 2 PRO HD2 H 3.173 0.015 2 10 178 3 GLU H H 8.122 0.002 1 11 178 3 GLU HA H 4.144 0.000 1 12 178 3 GLU HB2 H 1.848 0.005 2 13 178 3 GLU HB3 H 1.738 0.000 2 14 178 3 GLU HG2 H 2.054 0.004 2 15 178 3 GLU HG3 H 1.992 0.003 2 16 179 4 TPO H H 8.183 0.000 1 17 180 5 PRO HA H 4.482 0.000 1 18 180 5 PRO HB2 H 1.793 0.000 2 19 180 5 PRO HB3 H 1.687 0.004 2 20 180 5 PRO HG2 H 1.802 0.000 2 21 180 5 PRO HG3 H 1.693 0.000 2 22 180 5 PRO HD2 H 3.494 0.008 2 23 180 5 PRO HD3 H 3.258 0.000 2 24 181 6 PRO HA H 4.214 0.005 1 25 181 6 PRO HB2 H 2.040 0.008 2 26 181 6 PRO HG2 H 1.792 0.009 2 27 181 6 PRO HG3 H 1.599 0.002 2 28 181 6 PRO HD2 H 3.697 0.000 2 29 181 6 PRO HD3 H 3.399 0.009 2 30 183 8 GLY HA3 H 3.647 0.000 2 stop_ save_