data_18501 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NEDD4L WW2 domain in complex with a Smad7 derived peptide. ; _BMRB_accession_number 18501 _BMRB_flat_file_name bmr18501.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" 303 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 'NEDD4L WW2 domain in complex with a Smad7 derived peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NEDD4LWW2 domain' $NEDD4LWW2 '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_NEDD4LWW2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NEDD4LWW2 _Molecular_mass 3966.401 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; PGLPSGWEERKDAKGRTYYV NHNNRTTTWTRPIG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 365 PRO 2 366 GLY 3 367 LEU 4 368 PRO 5 369 SER 6 370 GLY 7 371 TRP 8 372 GLU 9 373 GLU 10 374 ARG 11 375 LYS 12 376 ASP 13 377 ALA 14 378 LYS 15 379 GLY 16 380 ARG 17 381 THR 18 382 TYR 19 383 TYR 20 384 VAL 21 385 ASN 22 386 HIS 23 387 ASN 24 388 ASN 25 389 ARG 26 390 THR 27 391 THR 28 392 THR 29 393 TRP 30 394 THR 31 395 ARG 32 396 PRO 33 397 ILE 34 398 GLY 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 17544 "second domain of human Nedd4L" 94.12 35 100.00 100.00 4.54e-14 PDB 1WR4 "Solution Structure Of The Second Ww Domain Of Nedd4-2" 97.06 36 100.00 100.00 7.38e-15 PDB 2LB2 "Structure Of The Second Domain Of Human Nedd4l In Complex With A Phosphorylated Ptpy Motif Derived From Human Smad3" 94.12 35 100.00 100.00 4.54e-14 PDB 2LTY "Nedd4l Ww2 Domain In Complex With A Smad7 Derived Peptide" 100.00 34 100.00 100.00 1.98e-15 GB ABU94641 "NEDD4L, partial [Gallus gallus]" 97.06 178 100.00 100.00 5.26e-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 2015-01-29 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 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 $NEDD4LWW2 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 $NEDD4LWW2 '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 $NEDD4LWW2 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 $NEDD4LWW2 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_NEDD4LWW21 _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 'NEDD4LWW2 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 1 365 1 PRO HA H 4.196 0.020 1 2 365 1 PRO HB2 H 2.092 0.020 2 3 365 1 PRO HB3 H 1.712 0.001 2 4 365 1 PRO HG2 H 1.838 0.020 2 5 365 1 PRO HG3 H 1.779 0.001 2 6 365 1 PRO HD2 H 3.652 0.020 2 7 365 1 PRO HD3 H 3.484 0.020 2 8 366 2 GLY H H 8.316 0.020 1 9 366 2 GLY HA2 H 3.679 0.020 2 10 366 2 GLY HA3 H 3.734 0.020 2 11 367 3 LEU H H 7.938 0.020 1 12 367 3 LEU HA H 4.346 0.020 1 13 367 3 LEU HB2 H 1.540 0.020 2 14 367 3 LEU HB3 H 1.106 0.020 2 15 367 3 LEU HG H 0.845 0.020 1 16 367 3 LEU HD1 H 0.493 0.020 2 17 367 3 LEU HD2 H -0.084 0.002 2 18 368 4 PRO HA H 4.322 0.020 1 19 368 4 PRO HB2 H 2.229 0.020 2 20 368 4 PRO HB3 H 1.739 0.020 2 21 368 4 PRO HG2 H 1.383 0.020 2 22 368 4 PRO HG3 H 1.090 0.002 2 23 368 4 PRO HD2 H 3.107 0.020 2 24 368 4 PRO HD3 H 2.339 0.020 2 25 369 5 SER H H 8.396 0.020 1 26 369 5 SER HA H 4.117 0.020 1 27 369 5 SER HB2 H 3.730 0.005 2 28 369 5 SER HB3 H 3.686 0.002 2 29 370 6 GLY H H 9.145 0.001 1 30 370 6 GLY HA2 H 3.747 0.001 2 31 370 6 GLY HA3 H 4.109 0.020 2 32 371 7 TRP H H 7.582 0.020 1 33 371 7 TRP HA H 5.789 0.020 1 34 371 7 TRP HB2 H 3.118 0.020 2 35 371 7 TRP HB3 H 2.831 0.004 2 36 371 7 TRP HD1 H 6.779 0.020 1 37 371 7 TRP HE1 H 10.334 0.020 1 38 371 7 TRP HE3 H 7.101 0.020 1 39 371 7 TRP HZ2 H 7.181 0.020 1 40 371 7 TRP HZ3 H 6.609 0.020 1 41 371 7 TRP HH2 H 6.928 0.020 1 42 372 8 GLU H H 9.245 0.020 1 43 372 8 GLU HA H 4.598 0.020 1 44 372 8 GLU HB2 H 1.779 0.020 2 45 372 8 GLU HB3 H 1.704 0.020 2 46 372 8 GLU HG2 H 2.241 0.007 2 47 372 8 GLU HG3 H 1.933 0.020 2 48 373 9 GLU H H 8.827 0.001 1 49 373 9 GLU HA H 4.509 0.020 1 50 373 9 GLU HB2 H 1.837 0.020 2 51 373 9 GLU HB3 H 1.734 0.020 2 52 373 9 GLU HG3 H 1.791 0.004 2 53 374 10 ARG H H 8.252 0.020 1 54 374 10 ARG HA H 4.258 0.020 1 55 374 10 ARG HB2 H 1.392 0.020 2 56 374 10 ARG HB3 H -0.112 0.020 2 57 374 10 ARG HG2 H 1.187 0.020 2 58 374 10 ARG HG3 H 0.768 0.020 2 59 374 10 ARG HD2 H 2.846 0.002 2 60 374 10 ARG HD3 H 2.395 0.001 2 61 374 10 ARG HE H 6.623 0.020 1 62 375 11 LYS H H 7.898 0.020 1 63 375 11 LYS HA H 5.079 0.020 1 64 375 11 LYS HB2 H 1.360 0.020 2 65 375 11 LYS HB3 H 1.276 0.020 2 66 375 11 LYS HG2 H 1.150 0.020 2 67 375 11 LYS HG3 H 1.062 0.020 2 68 375 11 LYS HD2 H 1.441 0.020 2 69 375 11 LYS HD3 H 1.334 0.020 2 70 375 11 LYS HE3 H 2.718 0.020 2 71 376 12 ASP H H 9.030 0.020 1 72 376 12 ASP HA H 4.584 0.020 1 73 376 12 ASP HB2 H 3.224 0.020 2 74 376 12 ASP HB3 H 2.440 0.003 2 75 377 13 ALA H H 8.362 0.020 1 76 377 13 ALA HA H 3.961 0.020 1 77 377 13 ALA HB H 1.274 0.001 1 78 378 14 LYS H H 7.835 0.020 1 79 378 14 LYS HA H 4.219 0.020 1 80 378 14 LYS HB2 H 1.831 0.020 2 81 378 14 LYS HB3 H 1.695 0.020 2 82 378 14 LYS HG2 H 1.261 0.020 2 83 378 14 LYS HG3 H 1.183 0.020 2 84 378 14 LYS HD2 H 1.434 0.020 2 85 378 14 LYS HD3 H 1.357 0.020 2 86 378 14 LYS HE3 H 2.751 0.020 2 87 379 15 GLY H H 7.984 0.020 1 88 379 15 GLY HA2 H 3.420 0.003 2 89 379 15 GLY HA3 H 4.051 0.020 2 90 380 16 ARG H H 8.882 0.020 1 91 380 16 ARG HA H 4.215 0.020 1 92 380 16 ARG HB2 H 1.977 0.020 2 93 380 16 ARG HB3 H 1.532 0.020 2 94 380 16 ARG HG2 H 1.414 0.020 2 95 380 16 ARG HG3 H 1.397 0.002 2 96 380 16 ARG HD2 H 2.755 0.020 2 97 380 16 ARG HD3 H 2.428 0.020 2 98 380 16 ARG HE H 8.006 0.020 1 99 381 17 THR H H 8.649 0.020 1 100 381 17 THR HA H 4.614 0.020 1 101 381 17 THR HB H 3.796 0.001 1 102 381 17 THR HG2 H 0.781 0.020 1 103 382 18 TYR H H 8.866 0.020 1 104 382 18 TYR HA H 4.610 0.020 1 105 382 18 TYR HB2 H 2.996 0.005 2 106 382 18 TYR HB3 H 2.195 0.020 2 107 382 18 TYR HD1 H 6.553 0.020 3 108 382 18 TYR HE1 H 6.001 0.020 3 109 383 19 TYR H H 8.848 0.020 1 110 383 19 TYR HA H 4.950 0.020 1 111 383 19 TYR HB2 H 3.006 0.020 2 112 383 19 TYR HB3 H 2.838 0.020 2 113 383 19 TYR HD1 H 6.682 0.009 3 114 383 19 TYR HE1 H 6.625 0.020 3 115 384 20 VAL H H 9.229 0.020 1 116 384 20 VAL HA H 3.986 0.020 1 117 384 20 VAL HB H 1.562 0.006 1 118 384 20 VAL HG1 H 0.301 0.020 2 119 384 20 VAL HG2 H 0.082 0.020 2 120 385 21 ASN H H 8.393 0.020 1 121 385 21 ASN HA H 3.508 0.020 1 122 385 21 ASN HB2 H 2.337 0.020 2 123 385 21 ASN HB3 H -0.247 0.020 2 124 385 21 ASN HD21 H 6.249 0.020 2 125 385 21 ASN HD22 H 6.891 0.020 2 126 386 22 HIS H H 8.645 0.020 1 127 386 22 HIS HA H 4.012 0.020 1 128 386 22 HIS HB2 H 3.038 0.004 2 129 386 22 HIS HB3 H 2.808 0.020 2 130 386 22 HIS HD2 H 6.653 0.020 1 131 386 22 HIS HE1 H 7.578 0.004 1 132 387 23 ASN H H 8.054 0.020 1 133 387 23 ASN HA H 4.066 0.020 1 134 387 23 ASN HB2 H 2.666 0.020 2 135 387 23 ASN HB3 H 2.358 0.001 2 136 387 23 ASN HD21 H 7.598 0.001 2 137 387 23 ASN HD22 H 7.177 0.001 2 138 388 24 ASN H H 6.140 0.002 1 139 388 24 ASN HA H 4.333 0.020 1 140 388 24 ASN HB2 H 2.664 0.001 2 141 388 24 ASN HB3 H 2.276 0.020 2 142 388 24 ASN HD21 H 7.238 0.020 2 143 388 24 ASN HD22 H 6.439 0.020 2 144 389 25 ARG H H 7.113 0.020 1 145 389 25 ARG HA H 1.974 0.020 1 146 389 25 ARG HB2 H 1.480 0.020 2 147 389 25 ARG HB3 H 0.404 0.020 2 148 389 25 ARG HG2 H 0.851 0.020 2 149 389 25 ARG HG3 H 0.551 0.020 2 150 389 25 ARG HD3 H 2.748 0.020 2 151 389 25 ARG HE H 7.245 0.020 1 152 389 25 ARG HH11 H 7.404 0.020 2 153 389 25 ARG HH12 H 7.404 0.020 2 154 389 25 ARG HH22 H 6.704 0.002 2 155 390 26 THR H H 7.241 0.020 1 156 390 26 THR HA H 4.605 0.020 1 157 390 26 THR HB H 3.943 0.001 1 158 390 26 THR HG1 H 5.642 0.006 1 159 390 26 THR HG2 H 0.707 0.001 1 160 391 27 THR H H 7.911 0.020 1 161 391 27 THR HA H 5.327 0.020 1 162 391 27 THR HB H 3.868 0.020 1 163 391 27 THR HG2 H 0.946 0.020 1 164 392 28 THR H H 8.849 0.020 1 165 392 28 THR HA H 4.527 0.001 1 166 392 28 THR HB H 4.254 0.020 1 167 392 28 THR HG2 H 1.388 0.020 1 168 393 29 TRP H H 8.559 0.020 1 169 393 29 TRP HA H 5.080 0.020 1 170 393 29 TRP HB2 H 3.490 0.020 2 171 393 29 TRP HB3 H 2.999 0.020 2 172 393 29 TRP HD1 H 7.085 0.020 1 173 393 29 TRP HE1 H 10.074 0.020 1 174 393 29 TRP HE3 H 8.010 0.020 1 175 393 29 TRP HZ2 H 6.906 0.020 1 176 393 29 TRP HZ3 H 6.575 0.020 1 177 393 29 TRP HH2 H 7.131 0.001 1 178 394 30 THR H H 8.545 0.020 1 179 394 30 THR HA H 4.003 0.020 1 180 394 30 THR HB H 3.768 0.001 1 181 394 30 THR HG2 H 0.911 0.020 1 182 395 31 ARG H H 8.386 0.020 1 183 395 31 ARG HA H 2.286 0.020 1 184 395 31 ARG HB2 H 1.118 0.020 2 185 395 31 ARG HB3 H 1.042 0.020 2 186 395 31 ARG HG2 H 0.560 0.020 2 187 395 31 ARG HG3 H 0.504 0.020 2 188 395 31 ARG HD2 H 2.789 0.020 2 189 395 31 ARG HD3 H 2.683 0.020 2 190 395 31 ARG HE H 7.109 0.020 1 191 395 31 ARG HH11 H 6.635 0.020 2 192 395 31 ARG HH12 H 6.635 0.020 2 193 395 31 ARG HH22 H 6.673 0.020 2 194 396 32 PRO HA H 3.754 0.020 1 195 396 32 PRO HB2 H 0.649 0.020 2 196 396 32 PRO HB3 H 0.578 0.020 2 197 396 32 PRO HG2 H 0.454 0.020 2 198 396 32 PRO HG3 H -0.475 0.020 2 199 396 32 PRO HD2 H 2.271 0.026 2 200 396 32 PRO HD3 H 2.170 0.001 2 201 397 33 ILE H H 7.636 0.001 1 202 397 33 ILE HA H 3.746 0.020 1 203 397 33 ILE HB H 1.454 0.020 1 204 397 33 ILE HG12 H 1.096 0.020 2 205 397 33 ILE HG13 H 0.802 0.020 2 206 397 33 ILE HG2 H 0.527 0.022 1 207 397 33 ILE HD1 H 0.552 0.001 1 208 398 34 GLY H H 8.178 0.020 1 209 398 34 GLY HA2 H 4.116 0.020 2 210 398 34 GLY HA3 H 4.116 0.020 2 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 HA H 3.964 0.020 1 2 203 1 GLU HB2 H 1.764 0.003 2 3 203 1 GLU HB3 H 1.641 0.002 2 4 203 1 GLU HG2 H 2.006 0.032 2 5 203 1 GLU HG3 H 1.818 0.008 2 6 203 1 GLU HE2 H 7.786 0.020 1 7 204 2 LEU H H 8.225 0.020 1 8 204 2 LEU HA H 4.097 0.020 1 9 204 2 LEU HB2 H 2.080 0.247 2 10 204 2 LEU HB3 H 1.984 0.270 2 11 204 2 LEU HG H 1.416 0.066 1 12 205 3 GLU H H 8.182 0.020 1 13 205 3 GLU HA H 4.077 0.020 1 14 205 3 GLU HB2 H 1.709 0.020 2 15 205 3 GLU HB3 H 1.433 0.020 2 16 205 3 GLU HG2 H 2.014 0.020 2 17 205 3 GLU HG3 H 1.807 0.020 2 18 206 4 SER H H 8.310 0.020 1 19 206 4 SER HA H 4.586 0.020 1 20 206 4 SER HB2 H 3.790 0.020 2 21 206 4 SER HB3 H 3.659 0.020 2 22 207 5 PRO HA H 4.725 0.020 1 23 207 5 PRO HB2 H 2.117 0.020 2 24 207 5 PRO HB3 H 2.029 0.020 2 25 207 5 PRO HG2 H 1.806 0.020 2 26 207 5 PRO HG3 H 1.756 0.020 2 27 207 5 PRO HD2 H 3.672 0.020 2 28 207 5 PRO HD3 H 3.554 0.020 2 29 208 6 PRO HA H 3.615 0.020 1 30 208 6 PRO HB2 H 1.020 0.020 2 31 208 6 PRO HB3 H 0.557 0.004 2 32 208 6 PRO HG2 H 0.340 0.020 2 33 208 6 PRO HG3 H -0.345 0.020 2 34 208 6 PRO HD2 H 2.965 0.020 2 35 208 6 PRO HD3 H 2.848 0.020 2 36 209 7 PRO HA H 4.038 0.004 1 37 209 7 PRO HB2 H 2.001 0.020 2 38 209 7 PRO HB3 H 1.463 0.020 2 39 209 7 PRO HG2 H 1.031 0.020 2 40 209 7 PRO HG3 H 0.887 0.020 2 41 209 7 PRO HD2 H 2.557 0.020 2 42 210 8 PRO HA H 4.062 0.020 1 43 210 8 PRO HB2 H 2.010 0.020 2 44 210 8 PRO HB3 H 1.705 0.020 2 45 210 8 PRO HG2 H 1.656 0.020 2 46 210 8 PRO HG3 H 1.583 0.003 2 47 210 8 PRO HD2 H 3.420 0.020 2 48 210 8 PRO HD3 H 3.189 0.020 2 49 211 9 TYR H H 8.704 0.020 1 50 211 9 TYR HA H 3.072 0.020 1 51 211 9 TYR HB2 H 2.297 0.020 2 52 211 9 TYR HB3 H 2.232 0.020 2 53 211 9 TYR HD1 H 6.384 0.020 3 54 211 9 TYR HD2 H 6.384 0.020 3 55 211 9 TYR HE1 H 6.139 0.020 3 56 211 9 TYR HE2 H 6.139 0.020 3 57 212 10 SER H H 5.614 0.020 1 58 212 10 SER HA H 4.096 0.679 1 59 212 10 SER HB2 H 3.590 0.020 2 60 212 10 SER HB3 H 3.353 0.005 2 61 213 11 ARG H H 7.588 0.020 1 62 213 11 ARG HA H 3.677 0.020 1 63 213 11 ARG HB2 H 1.527 0.020 2 64 213 11 ARG HB3 H 1.252 0.020 2 65 213 11 ARG HG2 H 0.821 0.020 2 66 213 11 ARG HG3 H 0.455 0.003 2 67 213 11 ARG HD2 H 2.732 0.020 2 68 213 11 ARG HD3 H 2.674 0.002 2 69 213 11 ARG HE H 7.457 0.093 1 70 214 12 TYR H H 8.067 0.001 1 71 214 12 TYR HA H 4.762 0.020 1 72 214 12 TYR HB2 H 2.912 0.020 2 73 214 12 TYR HB3 H 2.342 0.020 2 74 214 12 TYR HD1 H 6.898 0.020 3 75 214 12 TYR HD2 H 6.898 0.020 3 76 214 12 TYR HE1 H 6.514 0.020 3 77 214 12 TYR HE2 H 6.514 0.020 3 78 215 13 PRO HA H 4.006 0.020 1 79 215 13 PRO HB2 H 1.815 0.020 2 80 215 13 PRO HB3 H 1.728 0.009 2 81 215 13 PRO HG2 H 1.952 0.020 2 82 215 13 PRO HD2 H 3.676 0.020 2 83 215 13 PRO HD3 H 3.585 0.003 2 84 216 14 MET H H 8.490 0.002 1 85 216 14 MET HA H 4.296 0.020 1 86 216 14 MET HB2 H 1.909 0.020 2 87 216 14 MET HB3 H 1.729 0.020 2 88 216 14 MET HG2 H 1.941 0.020 2 89 216 14 MET HG3 H 1.802 0.036 2 90 217 15 ASP H H 7.736 0.020 1 91 217 15 ASP HA H 4.133 0.020 1 92 217 15 ASP HB2 H 2.440 0.002 2 93 217 15 ASP HB3 H 2.331 0.002 2 stop_ save_