data_18500 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Smurf1 WW2 domain in complex with a Smad7 derived peptide. ; _BMRB_accession_number 18500 _BMRB_flat_file_name bmr18500.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 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 249 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 'Smurf1 WW2 domain in complex with a Smad7 derived peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Smurf1 WW2 domain' $SMURF1WW2 '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_SMURF1WW2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SMURF1WW2 _Molecular_mass 4057.533 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; GPLPPGWEVRSTVSGRIYFV DHNNRTTQFTDPRLH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 280 GLY 2 281 PRO 3 282 LEU 4 283 PRO 5 284 PRO 6 285 GLY 7 286 TRP 8 287 GLU 9 288 VAL 10 289 ARG 11 290 SER 12 291 THR 13 292 VAL 14 293 SER 15 294 GLY 16 295 ARG 17 296 ILE 18 297 TYR 19 298 PHE 20 299 VAL 21 300 ASP 22 301 HIS 23 302 ASN 24 303 ASN 25 304 ARG 26 305 THR 27 306 THR 28 307 GLN 29 308 PHE 30 309 THR 31 310 ASP 32 311 PRO 33 312 ARG 34 313 LEU 35 314 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 17543 "human Smurf1" 97.14 35 100.00 100.00 1.13e-15 PDB 2LB1 "Structure Of The Second Domain Of Human Smurf1 In Complex With A Human Smad1 Derived Peptide" 97.14 35 100.00 100.00 1.13e-15 PDB 2LTX "Smurf1 Ww2 Domain In Complex With A Smad7 Derived Peptide" 100.00 35 100.00 100.00 1.39e-16 DBJ BAB13451 "KIAA1625 protein [Homo sapiens]" 100.00 859 100.00 100.00 5.42e-15 DBJ BAB29770 "unnamed protein product [Mus musculus]" 100.00 553 100.00 100.00 3.27e-15 DBJ BAE32623 "unnamed protein product [Mus musculus]" 100.00 731 100.00 100.00 4.11e-15 DBJ BAG11347 "E3 ubiquitin-protein ligase SMURF1 [synthetic construct]" 100.00 757 100.00 100.00 4.23e-15 EMBL CAF92291 "unnamed protein product, partial [Tetraodon nigroviridis]" 100.00 774 97.14 97.14 6.77e-14 GB AAC62434 "similar to NEDD-4 (KIA0093); similar to P46934 (PID:g1171682) [Homo sapiens]" 100.00 712 100.00 100.00 3.87e-15 GB AAF08298 "E3 ubiquitin ligase SMURF1 [Homo sapiens]" 100.00 722 100.00 100.00 3.69e-15 GB AAH29097 "SMAD specific E3 ubiquitin protein ligase 1 [Mus musculus]" 100.00 728 100.00 100.00 4.22e-15 GB AAI36805 "SMURF1 protein [Homo sapiens]" 100.00 728 100.00 100.00 3.94e-15 GB AAI44415 "SMURF1 protein [Homo sapiens]" 100.00 728 100.00 100.00 3.75e-15 REF NP_001033716 "E3 ubiquitin-protein ligase SMURF1 isoform 1 [Mus musculus]" 100.00 731 100.00 100.00 3.88e-15 REF NP_001103068 "E3 ubiquitin-protein ligase SMURF1 [Rattus norvegicus]" 100.00 728 100.00 100.00 3.94e-15 REF NP_001186776 "E3 ubiquitin-protein ligase SMURF1 isoform 3 [Homo sapiens]" 100.00 728 100.00 100.00 3.94e-15 REF NP_001244560 "E3 ubiquitin-protein ligase SMURF1 [Macaca mulatta]" 100.00 728 100.00 100.00 3.94e-15 REF NP_065162 "E3 ubiquitin-protein ligase SMURF1 isoform 1 [Homo sapiens]" 100.00 757 100.00 100.00 4.23e-15 SP Q9CUN6 "RecName: Full=E3 ubiquitin-protein ligase SMURF1; AltName: Full=SMAD ubiquitination regulatory factor 1; AltName: Full=SMAD-spe" 100.00 731 100.00 100.00 3.88e-15 SP Q9HCE7 "RecName: Full=E3 ubiquitin-protein ligase SMURF1; Short=hSMURF1; AltName: Full=SMAD ubiquitination regulatory factor 1; AltName" 100.00 757 100.00 100.00 4.23e-15 TPG DAA15146 "TPA: Smad ubiquitination regulatory factor 1-like [Bos taurus]" 100.00 837 100.00 100.00 6.46e-15 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 2015-01-30 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 18501 SMAD7 100.00 15 100.00 100.00 3.81e+00 BMRB 18502 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 $SMURF1WW2 Humans 9606 Eukaryota Metazoa Homo sapiens $SMAD7 Humans 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 _Variant _Vector_name $SMURF1WW2 '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 $SMURF1WW2 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 $SMURF1WW2 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 90 % 'natural abundance' D2O 10 % '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_assigned_chem_shift_list_1_1 _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 'Smurf1 WW2 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 1 280 1 GLY HA2 H 3.854 0.02 2 2 280 1 GLY HA3 H 3.782 0.02 2 3 280 1 GLY H H 8.122 0.02 1 4 281 2 PRO HA H 3.960 0.02 1 5 282 3 LEU H H 7.607 0.02 1 6 282 3 LEU HA H 4.301 0.02 1 7 282 3 LEU HB2 H 1.179 0.02 2 8 282 3 LEU HB3 H 0.824 0.02 2 9 282 3 LEU HG H 0.858 0.02 1 10 282 3 LEU HD1 H 0.591 0.02 2 11 282 3 LEU HD2 H 0.557 0.02 2 12 283 4 PRO HA H 4.499 0.02 1 13 283 4 PRO HB2 H 2.192 0.02 2 14 283 4 PRO HB3 H 1.681 0.02 2 15 283 4 PRO HG2 H 1.456 0.02 2 16 283 4 PRO HG3 H 1.060 0.02 2 17 283 4 PRO HD2 H 3.668 0.02 2 18 283 4 PRO HD3 H 3.467 0.02 2 19 284 5 PRO HA H 4.249 0.02 1 20 284 5 PRO HB2 H 2.190 0.02 2 21 284 5 PRO HB3 H 1.876 0.02 2 22 284 5 PRO HG2 H 1.247 0.02 2 23 284 5 PRO HG3 H 1.853 0.02 2 24 284 5 PRO HD2 H 3.456 0.02 2 25 284 5 PRO HD3 H 3.327 0.02 2 26 285 6 GLY H H 8.834 0.02 1 27 285 6 GLY HA2 H 3.593 0.02 2 28 285 6 GLY HA3 H 4.056 0.02 2 29 286 7 TRP H H 7.512 0.02 1 30 286 7 TRP HA H 5.823 0.02 1 31 286 7 TRP HB2 H 3.063 0.02 2 32 286 7 TRP HB3 H 2.869 0.02 2 33 286 7 TRP HD1 H 6.861 0.02 1 34 286 7 TRP HE1 H 9.993 0.02 1 35 286 7 TRP HE3 H 6.998 0.02 1 36 286 7 TRP HZ2 H 7.157 0.02 1 37 286 7 TRP HZ3 H 6.819 0.02 1 38 286 7 TRP HH2 H 6.464 0.02 1 39 287 8 GLU H H 9.279 0.02 1 40 287 8 GLU HA H 4.565 0.02 1 41 287 8 GLU HB2 H 1.852 0.02 2 42 287 8 GLU HB3 H 1.780 0.02 2 43 287 8 GLU HG2 H 2.459 0.02 2 44 287 8 GLU HG3 H 1.985 0.02 2 45 288 9 VAL H H 8.343 0.02 1 46 288 9 VAL HA H 4.342 0.02 1 47 288 9 VAL HB H 1.597 0.02 1 48 288 9 VAL HG1 H 0.599 0.02 2 49 288 9 VAL HG2 H 0.561 0.02 2 50 289 10 ARG H H 8.146 0.02 1 51 289 10 ARG HA H 4.246 0.02 1 52 289 10 ARG HB2 H 1.208 0.02 2 53 289 10 ARG HB3 H 0.583 0.02 2 54 289 10 ARG HG2 H 0.833 0.02 2 55 289 10 ARG HG3 H -0.102 0.02 2 56 289 10 ARG HD2 H 3.037 0.02 2 57 289 10 ARG HD3 H 2.842 0.02 2 58 290 11 SER H H 7.932 0.02 1 59 290 11 SER HA H 5.389 0.02 1 60 290 11 SER HB2 H 3.419 0.02 2 61 290 11 SER HB3 H 3.366 0.02 2 62 291 12 THR H H 9.241 0.02 1 63 291 12 THR HA H 4.539 0.02 1 64 291 12 THR HG2 H 1.232 0.02 1 65 292 13 VAL H H 8.922 0.02 1 66 292 13 VAL HA H 3.754 0.02 1 67 292 13 VAL HB H 1.999 0.02 1 68 292 13 VAL HG1 H 0.855 0.02 2 69 292 13 VAL HG2 H 0.819 0.02 2 70 293 14 SER H H 8.371 0.02 1 71 293 14 SER HA H 4.232 0.02 1 72 293 14 SER HB2 H 4.078 0.02 2 73 294 15 GLY H H 7.875 0.02 1 74 294 15 GLY HA2 H 3.463 0.02 2 75 294 15 GLY HA3 H 4.101 0.02 2 76 295 16 ARG H H 7.416 0.02 1 77 295 16 ARG HA H 4.220 0.02 1 78 295 16 ARG HB2 H 1.442 0.02 2 79 295 16 ARG HB3 H 1.214 0.02 2 80 295 16 ARG HG2 H 1.798 0.02 2 81 295 16 ARG HG3 H 1.569 0.02 2 82 295 16 ARG HD2 H 2.746 0.02 2 83 295 16 ARG HD3 H 2.568 0.02 2 84 296 17 ILE H H 8.385 0.02 1 85 296 17 ILE HA H 4.406 0.02 1 86 296 17 ILE HB H 1.571 0.02 1 87 296 17 ILE HG12 H 1.353 0.02 2 88 296 17 ILE HG13 H 0.798 0.02 2 89 296 17 ILE HG2 H 0.617 0.02 1 90 296 17 ILE HD1 H 0.421 0.02 1 91 297 18 TYR H H 8.638 0.02 1 92 297 18 TYR HA H 4.679 0.02 1 93 297 18 TYR HB2 H 2.696 0.02 2 94 297 18 TYR HB3 H 2.331 0.02 2 95 297 18 TYR HD1 H 6.611 0.02 3 96 297 18 TYR HE1 H 6.112 0.02 3 97 298 19 PHE H H 8.897 0.02 1 98 298 19 PHE HA H 4.965 0.02 1 99 298 19 PHE HB2 H 3.082 0.02 2 100 298 19 PHE HB3 H 2.866 0.02 2 101 298 19 PHE HD1 H 7.164 0.02 3 102 298 19 PHE HE1 H 7.119 0.02 3 103 298 19 PHE HZ H 6.997 0.02 1 104 299 20 VAL H H 9.228 0.02 1 105 299 20 VAL HA H 4.105 0.02 1 106 299 20 VAL HB H 1.529 0.02 1 107 299 20 VAL HG1 H 0.466 0.02 2 108 299 20 VAL HG2 H 0.133 0.02 2 109 300 21 ASP H H 7.999 0.02 1 110 300 21 ASP HA H 3.312 0.02 1 111 300 21 ASP HB2 H 2.025 0.02 2 112 300 21 ASP HB3 H -0.226 0.02 2 113 301 22 HIS H H 8.519 0.02 1 114 301 22 HIS HA H 4.136 0.02 1 115 301 22 HIS HB2 H 3.084 0.02 2 116 301 22 HIS HB3 H 2.829 0.02 2 117 301 22 HIS HD1 H 7.144 0.02 1 118 301 22 HIS HD2 H 6.667 0.02 1 119 301 22 HIS HE1 H 7.513 0.02 1 120 302 23 ASN H H 8.259 0.02 1 121 302 23 ASN HA H 4.180 0.02 1 122 302 23 ASN HB2 H 2.821 0.02 2 123 302 23 ASN HB3 H 2.387 0.02 2 124 302 23 ASN HD21 H 7.421 0.02 2 125 302 23 ASN HD22 H 6.430 0.02 2 126 303 24 ASN H H 6.616 0.02 1 127 303 24 ASN HA H 4.411 0.02 1 128 303 24 ASN HB2 H 2.399 0.02 2 129 303 24 ASN HB3 H 2.004 0.02 2 130 303 24 ASN HD21 H 8.248 0.02 2 131 303 24 ASN HD22 H 6.763 0.02 2 132 304 25 ARG H H 7.958 0.02 1 133 304 25 ARG HA H 1.995 0.02 1 134 304 25 ARG HB2 H 1.633 0.02 2 135 304 25 ARG HG2 H 0.857 0.02 2 136 304 25 ARG HG3 H 0.808 0.02 2 137 304 25 ARG HD2 H 2.836 0.02 2 138 305 26 THR H H 6.815 0.02 1 139 305 26 THR HA H 4.531 0.02 1 140 305 26 THR HB H 3.945 0.02 1 141 305 26 THR HG2 H 0.748 0.02 1 142 306 27 THR H H 7.982 0.02 1 143 306 27 THR HA H 5.280 0.02 1 144 306 27 THR HB H 3.910 0.02 1 145 306 27 THR HG2 H 0.957 0.02 1 146 307 28 GLN H H 8.973 0.02 1 147 307 28 GLN HA H 4.654 0.02 1 148 307 28 GLN HB2 H 2.280 0.02 2 149 307 28 GLN HB3 H 2.027 0.02 2 150 307 28 GLN HG2 H 2.617 0.02 2 151 307 28 GLN HG3 H 2.396 0.02 2 152 308 29 PHE H H 9.263 0.02 1 153 308 29 PHE HA H 4.887 0.02 1 154 308 29 PHE HB2 H 3.357 0.02 2 155 308 29 PHE HB3 H 2.773 0.02 2 156 308 29 PHE HD2 H 7.428 0.02 3 157 308 29 PHE HE2 H 6.914 0.02 3 158 309 30 THR H H 7.231 0.02 1 159 309 30 THR HA H 4.123 0.02 1 160 309 30 THR HB H 3.751 0.02 1 161 309 30 THR HG2 H 0.938 0.02 1 162 310 31 ASP H H 8.346 0.02 1 163 310 31 ASP HA H 2.514 0.02 1 164 310 31 ASP HB2 H 2.351 0.02 2 165 310 31 ASP HB3 H 1.971 0.02 2 166 311 32 PRO HA H 3.696 0.02 1 167 311 32 PRO HB2 H 0.689 0.02 2 168 311 32 PRO HB3 H 0.577 0.02 2 169 311 32 PRO HG2 H 0.285 0.02 2 170 311 32 PRO HG3 H -0.031 0.02 2 171 311 32 PRO HD2 H 2.352 0.02 2 172 312 33 ARG H H 8.394 0.02 1 173 312 33 ARG HA H 3.675 0.02 1 174 312 33 ARG HB2 H 0.897 0.02 2 175 312 33 ARG HB3 H 0.883 0.02 2 176 312 33 ARG HG2 H 1.565 0.02 2 177 312 33 ARG HG3 H 1.458 0.02 2 178 312 33 ARG HD2 H 2.539 0.02 2 179 312 33 ARG HE H 8.632 0.02 1 180 313 34 LEU H H 6.912 0.02 1 181 313 34 LEU HA H 3.952 0.02 1 182 313 34 LEU HB2 H 1.240 0.02 2 183 313 34 LEU HB3 H 1.167 0.02 2 184 313 34 LEU HG H 1.357 0.02 1 185 313 34 LEU HD1 H 0.683 0.02 2 186 313 34 LEU HD2 H 0.547 0.02 2 187 314 35 HIS H H 7.599 0.02 1 188 314 35 HIS HA H 4.140 0.02 1 189 314 35 HIS HB2 H 2.927 0.02 2 190 314 35 HIS HB3 H 2.766 0.02 2 stop_ save_ save_assigned_chem_shift_list_1_2 _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 HA H 4.109 0.02 1 2 203 1 GLU HB2 H 1.789 0.02 2 3 203 1 GLU HB3 H 1.711 0.02 2 4 203 1 GLU HG2 H 2.011 0.02 2 5 203 1 GLU H H 8.279 0.02 1 6 204 2 LEU H H 8.250 0.02 1 7 204 2 LEU HA H 3.973 0.02 1 8 204 2 LEU HB2 H 1.411 0.02 2 9 204 2 LEU HB3 H 1.344 0.02 2 10 204 2 LEU HG H 0.998 0.02 1 11 205 3 GLU H H 8.198 0.02 1 12 205 3 GLU HA H 4.109 0.02 1 13 205 3 GLU HB2 H 1.777 0.02 2 14 205 3 GLU HB3 H 1.633 0.02 2 15 205 3 GLU HG2 H 2.033 0.02 2 16 206 4 SER H H 8.238 0.02 1 17 206 4 SER HA H 4.506 0.02 1 18 206 4 SER HB2 H 3.861 0.02 2 19 206 4 SER HB3 H 3.802 0.02 2 20 207 5 PRO HA H 4.485 0.02 1 21 207 5 PRO HB2 H 3.028 0.02 2 22 207 5 PRO HG2 H 1.795 0.02 2 23 207 5 PRO HD2 H 3.166 0.02 2 24 207 5 PRO HD3 H 3.372 0.02 2 25 208 6 PRO HA H 4.475 0.02 1 26 208 6 PRO HB2 H 0.965 0.02 2 27 208 6 PRO HB3 H 0.327 0.02 2 28 208 6 PRO HD2 H 2.095 0.02 2 29 208 6 PRO HD3 H 1.658 0.02 2 30 209 7 PRO HA H 4.642 0.02 1 31 209 7 PRO HB2 H 2.116 0.02 2 32 209 7 PRO HG2 H 1.775 0.02 2 33 209 7 PRO HG3 H 0.894 0.02 2 34 209 7 PRO HD2 H 3.582 0.02 2 35 209 7 PRO HD3 H 3.364 0.02 2 36 210 8 PRO HD2 H 3.518 0.02 2 37 210 8 PRO HD3 H 3.359 0.02 2 38 211 9 TYR H H 8.240 0.02 1 39 211 9 TYR HA H 3.551 0.02 1 40 211 9 TYR HB2 H 2.905 0.02 2 41 211 9 TYR HB3 H 2.817 0.02 2 42 211 9 TYR HD1 H 6.558 0.02 3 43 211 9 TYR HD2 H 6.558 0.02 3 44 211 9 TYR HE1 H 6.166 0.02 3 45 211 9 TYR HE2 H 6.166 0.02 3 46 212 10 SER H H 8.116 0.02 1 47 212 10 SER HA H 3.873 0.02 1 48 212 10 SER HB2 H 3.791 0.02 2 49 212 10 SER HB3 H 3.361 0.02 2 50 213 11 ARG HA H 3.852 0.02 1 51 213 11 ARG HE H 7.596 0.02 1 52 214 12 TYR HA H 4.443 0.02 1 53 214 12 TYR HB2 H 2.086 0.02 2 54 214 12 TYR HD1 H 6.925 0.02 3 55 214 12 TYR HD2 H 6.925 0.02 3 56 214 12 TYR HE1 H 6.548 0.02 3 57 214 12 TYR HE2 H 6.548 0.02 3 58 215 13 PRO HD2 H 3.526 0.02 2 59 215 13 PRO HD3 H 3.358 0.02 2 stop_ save_