data_18502 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Smurf2 WW3 domain in complex with a Smad7 derived peptide. ; _BMRB_accession_number 18502 _BMRB_flat_file_name bmr18502.str _Entry_type original _Submission_date 2012-06-04 _Accession_date 2012-06-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . 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 Xi Qiaoran . . 5 Lopes Tiago . . 6 Gao Sheng . . 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" 256 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-11-19 original author . stop_ _Original_release_date 2012-11-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Basis for the Versatile Interactions of Smad7 with Regulator WW Domains in TGF-beta Pathways' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22921829 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aragon Eric . . 2 Goerner Nina . . 3 Xi Qiaoran . . 4 Gomes Tiago . . 5 Gao Sheng . . 6 Massague Joan . . 7 Macias Maria J. . stop_ _Journal_abbreviation Structure _Journal_volume 20 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1726 _Page_last 1736 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Smurf2 WW3 domain in complex with a Smad7 derived peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Smurf2 WW3 domain' $SMURF2WW3 'Smad7 derived peptide' $SMAD7 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_SMURF2WW3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SMURF2WW3 _Molecular_mass 4204.643 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; GPLPPGWEIRNTATGRVYFV DHNNRTTQFTDPRLSAN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 297 GLY 2 298 PRO 3 299 LEU 4 300 PRO 5 301 PRO 6 302 GLY 7 303 TRP 8 304 GLU 9 305 ILE 10 306 ARG 11 307 ASN 12 308 THR 13 309 ALA 14 310 THR 15 311 GLY 16 312 ARG 17 313 VAL 18 314 TYR 19 315 PHE 20 316 VAL 21 317 ASP 22 318 HIS 23 319 ASN 24 320 ASN 25 321 ARG 26 322 THR 27 323 THR 28 324 GLN 29 325 PHE 30 326 THR 31 327 ASP 32 328 PRO 33 329 ARG 34 330 LEU 35 331 SER 36 332 ALA 37 333 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 16923 WW23 100.00 90 100.00 100.00 1.97e-17 PDB 2DJY "Solution Structure Of Smurf2 Ww3 Domain-Smad7 Py Peptide Complex" 100.00 42 100.00 100.00 8.61e-18 PDB 2KXQ "Solution Structure Of Smurf2 Ww2 And Ww3 Bound To Smad7 Py Motif Containing Peptide" 100.00 90 100.00 100.00 1.97e-17 PDB 2LTZ "Smurf2 Ww3 Domain In Complex With A Smad7 Derived Peptide" 100.00 37 100.00 100.00 6.92e-18 EMBL CDQ64108 "unnamed protein product [Oncorhynchus mykiss]" 100.00 214 100.00 100.00 4.05e-17 EMBL CDQ73841 "unnamed protein product [Oncorhynchus mykiss]" 100.00 467 100.00 100.00 2.21e-16 GB EAW94194 "SMAD specific E3 ubiquitin protein ligase 2, isoform CRA_b [Homo sapiens]" 100.00 507 100.00 100.00 1.46e-16 GB ELR62226 "E3 ubiquitin-protein ligase SMURF2, partial [Bos mutus]" 100.00 733 100.00 100.00 2.56e-16 GB ELW67486 "E3 ubiquitin-protein ligase SMURF2 [Tupaia chinensis]" 100.00 574 100.00 100.00 4.02e-18 GB ERE69223 "E3 ubiquitin-protein ligase [Cricetulus griseus]" 100.00 774 100.00 100.00 2.54e-16 GB ETE71876 "E3 ubiquitin-protein ligase SMURF2, partial [Ophiophagus hannah]" 100.00 360 100.00 100.00 5.62e-17 REF XP_004946261 "PREDICTED: E3 ubiquitin-protein ligase SMURF2 isoform X3 [Gallus gallus]" 100.00 512 100.00 100.00 1.37e-16 REF XP_005056211 "PREDICTED: E3 ubiquitin-protein ligase SMURF2 [Ficedula albicollis]" 100.00 512 100.00 100.00 9.45e-18 REF XP_005738172 "PREDICTED: E3 ubiquitin-protein ligase SMURF2-like [Pundamilia nyererei]" 100.00 798 100.00 100.00 3.52e-16 REF XP_006534001 "PREDICTED: E3 ubiquitin-protein ligase SMURF2 isoform X3 [Mus musculus]" 100.00 507 100.00 100.00 1.53e-16 REF XP_006912359 "PREDICTED: E3 ubiquitin-protein ligase SMURF2 [Pteropus alecto]" 100.00 507 100.00 100.00 1.44e-16 stop_ save_ save_SMAD7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SMAD7 _Molecular_mass 1778.969 _Mol_thiol_state 'not present' _Details . _Residue_count 15 _Mol_residue_sequence ELESPPPPYSRYPMD loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 203 GLU 2 204 LEU 3 205 GLU 4 206 SER 5 207 PRO 6 208 PRO 7 209 PRO 8 210 PRO 9 211 TYR 10 212 SER 11 213 ARG 12 214 TYR 13 215 PRO 14 216 MET 15 217 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 16923 S7PY 100.00 20 100.00 100.00 3.07e+00 BMRB 18500 SMAD7 100.00 15 100.00 100.00 3.81e+00 BMRB 18501 SMAD7 100.00 15 100.00 100.00 3.81e+00 PDB 2DJY "Solution Structure Of Smurf2 Ww3 Domain-Smad7 Py Peptide Complex" 100.00 20 100.00 100.00 3.07e+00 PDB 2KXQ "Solution Structure Of Smurf2 Ww2 And Ww3 Bound To Smad7 Py Motif Containing Peptide" 100.00 20 100.00 100.00 3.07e+00 PDB 2LTX "Smurf1 Ww2 Domain In Complex With A Smad7 Derived Peptide" 100.00 15 100.00 100.00 3.81e+00 PDB 2LTY "Nedd4l Ww2 Domain In Complex With A Smad7 Derived Peptide" 100.00 15 100.00 100.00 3.81e+00 PDB 2LTZ "Smurf2 Ww3 Domain In Complex With A Smad7 Derived Peptide" 100.00 15 100.00 100.00 3.81e+00 DBJ BAG11040 "SMAD family member 7 [synthetic construct]" 100.00 426 100.00 100.00 2.58e+00 EMBL CAA04182 "Mad-related protein Smad7 [Mus musculus]" 100.00 426 100.00 100.00 2.48e+00 EMBL CAA04183 "Mad-related protein Smad7B [Mus musculus]" 100.00 425 100.00 100.00 2.53e+00 EMBL CAG12446 "unnamed protein product, partial [Tetraodon nigroviridis]" 100.00 456 100.00 100.00 2.57e+00 EMBL CDQ87305 "unnamed protein product [Oncorhynchus mykiss]" 100.00 184 100.00 100.00 1.75e+00 EMBL CDQ93148 "unnamed protein product [Oncorhynchus mykiss]" 100.00 199 100.00 100.00 1.77e+00 GB AAB81246 "MAD-related gene SMAD7 [Homo sapiens]" 100.00 426 100.00 100.00 2.58e+00 GB AAB81353 "Smad7 [Mus musculus]" 100.00 426 100.00 100.00 2.48e+00 GB AAB81354 "Smad7 protein [Homo sapiens]" 100.00 426 100.00 100.00 2.58e+00 GB AAC25062 "Smad7 [Rattus norvegicus]" 100.00 425 100.00 100.00 2.58e+00 GB AAD41130 "Smad7 protein [Rattus norvegicus]" 100.00 426 100.00 100.00 2.60e+00 REF NP_001036125 "mothers against decapentaplegic homolog 7 [Mus musculus]" 100.00 426 100.00 100.00 2.48e+00 REF NP_001153135 "TGF-beta signal pathway antagonist Smad7 [Gallus gallus]" 100.00 388 100.00 100.00 2.68e+00 REF NP_001177750 "mothers against decapentaplegic homolog 7 isoform 2 [Homo sapiens]" 100.00 425 100.00 100.00 2.63e+00 REF NP_001231104 "mothers against decapentaplegic homolog 7 [Sus scrofa]" 100.00 425 100.00 100.00 1.48e+00 REF NP_001268265 "Smad7 [Oncorhynchus mykiss]" 100.00 377 100.00 100.00 2.67e+00 SP O15105 "RecName: Full=Mothers against decapentaplegic homolog 7; Short=MAD homolog 7; Short=Mothers against DPP homolog 7; AltName: Ful" 100.00 426 100.00 100.00 2.58e+00 SP O35253 "RecName: Full=Mothers against decapentaplegic homolog 7; Short=MAD homolog 7; Short=Mothers against DPP homolog 7; AltName: Ful" 100.00 426 100.00 100.00 2.48e+00 SP O88406 "RecName: Full=Mothers against decapentaplegic homolog 7; Short=MAD homolog 7; Short=Mothers against DPP homolog 7; AltName: Ful" 100.00 426 100.00 100.00 2.53e+00 TPG DAA15864 "TPA: SMAD family member 7-like [Bos taurus]" 100.00 426 100.00 100.00 1.46e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SMURF2WW3 Human 9606 Eukaryota Metazoa Homo sapiens $SMAD7 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 $SMURF2WW3 'recombinant technology' . . . BL21 petM11 $SMAD7 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Homonuclear _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SMURF2WW3 1 mM 'natural abundance' $SMAD7 2 mM 'natural abundance' TRIS 20 mM '[U-100% 2H]' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_15N13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SMURF2WW3 1 mM '[U-100% 13C; U-100% 15N]' $SMAD7 3 mM 'natural abundance' TRIS 20 mM '[U-100% 2H]' 'sodium chloride' 100 mM 'natural abundance' H2O 100 mM 'natural abundance' D2O 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N13C save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $Homonuclear save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Homonuclear save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N13C save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N13C 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 7.2 . pH pressure 1 . atm 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 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_SMURF2WW31 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $Homonuclear stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Smurf2 WW3 domain' _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 1 297 1 GLY HA2 H 4.123 0.020 2 2 297 1 GLY H H 8.099 0.017 1 3 298 2 PRO HA H 4.238 0.020 1 4 298 2 PRO HB2 H 2.037 0.020 2 5 298 2 PRO HG2 H 1.765 0.020 2 6 298 2 PRO HG3 H 1.658 0.020 2 7 298 2 PRO HD2 H 3.547 0.020 2 8 298 2 PRO HD3 H 3.483 0.020 2 9 299 3 LEU H H 8.579 0.020 1 10 299 3 LEU HA H 3.854 0.002 1 11 299 3 LEU HB2 H 1.516 0.020 2 12 299 3 LEU HB3 H 1.319 0.020 2 13 299 3 LEU HG H 1.669 0.020 1 14 299 3 LEU HD1 H 0.835 0.002 2 15 299 3 LEU HD2 H 0.625 0.020 2 16 300 4 PRO HA H 4.515 0.020 1 17 300 4 PRO HB2 H 2.232 0.003 2 18 300 4 PRO HB3 H 1.682 0.003 2 19 300 4 PRO HG2 H 1.439 0.001 2 20 300 4 PRO HG3 H 1.036 0.020 2 21 300 4 PRO HD2 H 3.087 0.020 2 22 300 4 PRO HD3 H 2.518 0.020 2 23 301 5 PRO HA H 4.277 0.020 1 24 301 5 PRO HB2 H 2.215 0.020 2 25 301 5 PRO HG2 H 1.977 0.020 2 26 301 5 PRO HG3 H 1.858 0.020 2 27 301 5 PRO HD2 H 3.693 0.020 2 28 301 5 PRO HD3 H 3.440 0.020 2 29 302 6 GLY H H 8.892 0.020 1 30 302 6 GLY HA2 H 3.649 0.001 2 31 302 6 GLY HA3 H 4.037 0.006 2 32 303 7 TRP H H 7.432 0.001 1 33 303 7 TRP HA H 5.881 0.002 1 34 303 7 TRP HB2 H 3.065 0.020 2 35 303 7 TRP HB3 H 2.904 0.001 2 36 303 7 TRP HD1 H 6.858 0.016 1 37 303 7 TRP HE1 H 10.021 0.003 1 38 303 7 TRP HE3 H 6.470 0.020 1 39 303 7 TRP HZ2 H 7.165 0.020 1 40 303 7 TRP HZ3 H 6.473 0.020 1 41 303 7 TRP HH2 H 6.850 0.020 1 42 304 8 GLU H H 9.291 0.001 1 43 304 8 GLU HA H 4.588 0.020 1 44 304 8 GLU HB2 H 1.960 0.006 2 45 304 8 GLU HB3 H 1.660 0.004 2 46 304 8 GLU HG2 H 2.266 0.004 2 47 304 8 GLU HG3 H 1.924 0.002 2 48 305 9 ILE H H 8.521 0.020 1 49 305 9 ILE HA H 4.207 0.020 1 50 305 9 ILE HB H 1.314 0.020 1 51 305 9 ILE HG12 H 0.830 0.002 2 52 305 9 ILE HG13 H 0.731 0.020 2 53 305 9 ILE HG2 H 0.492 0.020 1 54 305 9 ILE HD1 H 0.628 0.001 1 55 306 10 ARG H H 8.067 0.001 1 56 306 10 ARG HA H 4.187 0.006 1 57 306 10 ARG HB2 H 1.296 0.009 2 58 306 10 ARG HB3 H -0.124 0.003 2 59 306 10 ARG HG2 H 0.772 0.003 2 60 306 10 ARG HG3 H 0.325 0.003 2 61 306 10 ARG HD2 H 1.440 0.004 2 62 306 10 ARG HD3 H 1.291 0.002 2 63 307 11 ASN H H 8.038 0.020 1 64 307 11 ASN HA H 5.682 0.002 1 65 307 11 ASN HB2 H 2.199 0.020 2 66 307 11 ASN HD21 H 6.819 0.020 2 67 307 11 ASN HD22 H 6.615 0.020 2 68 308 12 THR H H 9.506 0.020 1 69 308 12 THR HA H 4.450 0.020 1 70 308 12 THR HG2 H 1.241 0.020 1 71 309 13 ALA HA H 4.037 0.020 1 72 309 13 ALA HB H 1.340 0.020 1 73 310 14 THR HA H 4.227 0.020 1 74 310 14 THR HB H 4.338 0.020 1 75 310 14 THR HG2 H 0.984 0.001 1 76 311 15 GLY H H 7.818 0.001 1 77 311 15 GLY HA2 H 3.402 0.020 2 78 311 15 GLY HA3 H 4.141 0.020 2 79 312 16 ARG H H 7.299 0.020 1 80 312 16 ARG HA H 4.144 0.020 1 81 312 16 ARG HB2 H 1.789 0.020 2 82 312 16 ARG HB3 H 1.630 0.020 2 83 312 16 ARG HG2 H 1.470 0.001 2 84 312 16 ARG HG3 H 1.240 0.020 2 85 312 16 ARG HD2 H 2.669 0.001 2 86 312 16 ARG HD3 H 2.469 0.006 2 87 312 16 ARG HE H 6.952 0.020 1 88 313 17 VAL H H 8.477 0.020 1 89 313 17 VAL HA H 4.311 0.005 1 90 313 17 VAL HB H 1.717 0.020 1 91 313 17 VAL HG1 H 0.778 0.002 2 92 313 17 VAL HG2 H 0.489 0.020 2 93 314 18 TYR H H 8.694 0.020 1 94 314 18 TYR HA H 4.698 0.020 1 95 314 18 TYR HB2 H 2.829 0.024 2 96 314 18 TYR HB3 H 2.359 0.031 2 97 314 18 TYR HD2 H 6.614 0.001 3 98 314 18 TYR HE2 H 6.054 0.001 3 99 315 19 PHE H H 8.870 0.002 1 100 315 19 PHE HA H 4.877 0.020 1 101 315 19 PHE HB2 H 3.064 0.003 2 102 315 19 PHE HB3 H 2.927 0.005 2 103 315 19 PHE HD1 H 6.809 0.020 3 104 315 19 PHE HE1 H 7.016 0.003 3 105 315 19 PHE HZ H 7.123 0.020 1 106 316 20 VAL H H 9.303 0.020 1 107 316 20 VAL HA H 4.016 0.003 1 108 316 20 VAL HB H 1.588 0.020 1 109 316 20 VAL HG1 H 0.344 0.020 2 110 316 20 VAL HG2 H 0.104 0.020 2 111 317 21 ASP H H 8.077 0.003 1 112 317 21 ASP HA H 3.320 0.006 1 113 317 21 ASP HB2 H 2.031 0.020 2 114 317 21 ASP HB3 H -0.182 0.006 2 115 318 22 HIS H H 8.590 0.020 1 116 318 22 HIS HA H 4.032 0.003 1 117 318 22 HIS HB2 H 3.024 0.006 2 118 318 22 HIS HB3 H 2.792 0.002 2 119 318 22 HIS HD1 H 6.637 0.020 1 120 318 22 HIS HE1 H 7.338 0.020 1 121 319 23 ASN H H 8.278 0.020 1 122 319 23 ASN HA H 4.102 0.002 1 123 319 23 ASN HB2 H 2.830 0.020 2 124 319 23 ASN HB3 H 2.355 0.020 2 125 319 23 ASN HD21 H 7.633 0.020 2 126 319 23 ASN HD22 H 7.401 0.020 2 127 320 24 ASN H H 6.537 0.020 1 128 320 24 ASN HA H 4.353 0.020 1 129 320 24 ASN HB2 H 2.356 0.020 2 130 320 24 ASN HB3 H 1.949 0.020 2 131 320 24 ASN HD21 H 8.209 0.020 2 132 320 24 ASN HD22 H 6.743 0.001 2 133 321 25 ARG H H 7.309 0.020 1 134 321 25 ARG HA H 1.956 0.003 1 135 321 25 ARG HB2 H 0.629 0.020 2 136 321 25 ARG HB3 H 0.458 0.020 2 137 321 25 ARG HG2 H 1.161 0.020 2 138 321 25 ARG HG3 H 0.840 0.006 2 139 321 25 ARG HD2 H 2.753 0.020 2 140 321 25 ARG HD3 H 1.508 0.004 2 141 322 26 THR H H 7.181 0.001 1 142 322 26 THR HA H 4.593 0.020 1 143 322 26 THR HB H 3.971 0.020 1 144 322 26 THR HG2 H 0.696 0.002 1 145 323 27 THR H H 7.889 0.020 1 146 323 27 THR HA H 5.337 0.020 1 147 323 27 THR HB H 3.939 0.020 1 148 323 27 THR HG1 H 4.854 0.001 1 149 323 27 THR HG2 H 0.994 0.020 1 150 324 28 GLN H H 8.910 0.020 1 151 324 28 GLN HA H 4.635 0.001 1 152 324 28 GLN HB2 H 2.429 0.020 2 153 324 28 GLN HB3 H 2.041 0.020 2 154 324 28 GLN HG2 H 2.641 0.020 2 155 324 28 GLN HG3 H 2.302 0.020 2 156 324 28 GLN HE21 H 7.934 0.002 2 157 324 28 GLN HE22 H 7.168 0.020 2 158 325 29 PHE H H 9.358 0.020 1 159 325 29 PHE HA H 4.958 0.020 1 160 325 29 PHE HB2 H 3.319 0.020 2 161 325 29 PHE HB3 H 2.776 0.020 2 162 325 29 PHE HD2 H 7.502 0.020 3 163 325 29 PHE HE2 H 6.966 0.020 3 164 326 30 THR H H 7.280 0.002 1 165 326 30 THR HA H 4.019 0.004 1 166 326 30 THR HB H 3.718 0.003 1 167 326 30 THR HG2 H 0.913 0.001 1 168 327 31 ASP H H 8.349 0.002 1 169 327 31 ASP HA H 2.431 0.002 1 170 327 31 ASP HB2 H 2.516 0.020 2 171 327 31 ASP HB3 H 2.356 0.013 2 172 328 32 PRO HA H 3.703 0.020 1 173 328 32 PRO HB2 H 0.688 0.003 2 174 328 32 PRO HB3 H 0.617 0.001 2 175 328 32 PRO HG2 H 0.254 0.003 2 176 328 32 PRO HG3 H -0.134 0.020 2 177 328 32 PRO HD2 H 0.692 0.020 2 178 328 32 PRO HD3 H 0.616 0.003 2 179 329 33 ARG H H 8.423 0.020 1 180 329 33 ARG HA H 3.659 0.020 1 181 329 33 ARG HB2 H 1.595 0.073 2 182 329 33 ARG HB3 H 1.470 0.020 2 183 329 33 ARG HG2 H 1.338 0.020 2 184 329 33 ARG HG3 H 0.888 0.020 2 185 329 33 ARG HD2 H 2.547 0.020 2 186 329 33 ARG HE H 8.816 0.003 1 187 330 34 LEU H H 6.899 0.020 1 188 330 34 LEU HA H 3.963 0.020 1 189 330 34 LEU HB2 H 1.348 0.016 2 190 330 34 LEU HB3 H 1.235 0.020 2 191 330 34 LEU HG H 1.159 0.020 1 192 330 34 LEU HD1 H 0.690 0.020 2 193 330 34 LEU HD2 H 0.548 0.020 2 194 331 35 SER H H 7.504 0.020 1 195 331 35 SER HA H 4.122 0.020 1 196 331 35 SER HB2 H 2.892 0.020 2 197 331 35 SER HB3 H 2.719 0.020 2 198 332 36 ALA H H 6.779 0.020 1 199 333 37 ASN H H 6.536 0.020 1 stop_ save_ save_SMAD71 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $Homonuclear stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Smad7 derived peptide' _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 1 203 1 GLU HB2 H 1.789 0.020 2 2 203 1 GLU HB3 H 1.711 0.020 2 3 203 1 GLU HG2 H 2.011 0.020 2 4 204 2 LEU H H 8.250 0.020 1 5 204 2 LEU HA H 3.973 0.020 1 6 204 2 LEU HB2 H 1.411 0.001 2 7 204 2 LEU HB3 H 1.344 0.001 2 8 204 2 LEU HG H 0.998 0.020 1 9 205 3 GLU H H 8.198 0.001 1 10 205 3 GLU HA H 4.109 0.002 1 11 205 3 GLU HB2 H 1.777 0.003 2 12 205 3 GLU HB3 H 1.633 0.039 2 13 205 3 GLU HG2 H 2.033 0.020 2 14 206 4 SER H H 8.238 0.003 1 15 206 4 SER HA H 4.506 0.020 1 16 206 4 SER HB2 H 3.861 0.020 2 17 206 4 SER HB3 H 3.802 0.020 2 18 207 5 PRO HA H 4.485 0.007 1 19 207 5 PRO HB2 H 3.028 0.652 2 20 207 5 PRO HG2 H 1.795 0.005 2 21 207 5 PRO HD2 H 3.166 0.666 2 22 207 5 PRO HD3 H 3.372 0.020 2 23 208 6 PRO HA H 4.475 0.020 1 24 208 6 PRO HB2 H 0.965 0.020 2 25 208 6 PRO HB3 H 0.327 0.020 2 26 208 6 PRO HD2 H 2.095 0.020 2 27 208 6 PRO HD3 H 1.658 0.002 2 28 209 7 PRO HA H 4.642 0.020 1 29 209 7 PRO HB2 H 2.116 0.020 2 30 209 7 PRO HG2 H 1.775 0.020 2 31 209 7 PRO HG3 H 0.894 0.020 2 32 209 7 PRO HD2 H 3.582 0.020 2 33 209 7 PRO HD3 H 3.364 0.020 2 34 210 8 PRO HD2 H 3.518 0.006 2 35 210 8 PRO HD3 H 3.359 0.020 2 36 211 9 TYR H H 8.240 0.020 1 37 211 9 TYR HA H 3.551 0.020 1 38 211 9 TYR HB2 H 2.905 0.003 2 39 211 9 TYR HB3 H 2.817 0.005 2 40 211 9 TYR HD1 H 6.558 0.006 3 41 211 9 TYR HD2 H 6.558 0.006 3 42 211 9 TYR HE1 H 6.165 0.006 3 43 211 9 TYR HE2 H 6.165 0.006 3 44 212 10 SER H H 8.116 0.020 1 45 212 10 SER HA H 3.873 0.020 1 46 212 10 SER HB2 H 3.791 0.020 2 47 212 10 SER HB3 H 3.361 0.020 2 48 213 11 ARG HA H 3.852 0.020 1 49 213 11 ARG HE H 7.596 0.020 1 50 214 12 TYR HA H 4.443 0.020 1 51 214 12 TYR HB2 H 2.086 0.020 2 52 214 12 TYR HD1 H 6.925 0.020 3 53 214 12 TYR HD2 H 6.925 0.020 3 54 214 12 TYR HE1 H 6.548 0.020 3 55 214 12 TYR HE2 H 6.548 0.020 3 56 215 13 PRO HD2 H 3.526 0.008 2 57 215 13 PRO HD3 H 3.358 0.008 2 stop_ save_