data_17543 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the second domain of human Smurf1 in complex with a human Smad1 derived peptide containing a PY motif ; _BMRB_accession_number 17543 _BMRB_flat_file_name bmr17543.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 second domain of human Smurf1 in complex with a human Smad1 derived peptide.' 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" 254 "13C chemical shifts" 44 "15N chemical shifts" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-12-15 update author 'update entry title, etc.' 2011-06-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17541 'first domain of human Smurf1 in complex with a phosphorylated human Smad1 derived peptide' 17542 'first domain of human Smurf1 in complex with a doubly phosphorylated human Smad1 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 Smurf1 in complex with a human Smad1 derived peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human Smurf1' $Smurf1 'human Smad1 derived peptide' $Smad1 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_Smurf1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human Smurf1' _Molecular_mass 4032.543 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; LGPLPPGWEVRSTVSGRIYF VDHNNRTTQFTDPRL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 279 LEU 2 280 GLY 3 281 PRO 4 282 LEU 5 283 PRO 6 284 PRO 7 285 GLY 8 286 TRP 9 287 GLU 10 288 VAL 11 289 ARG 12 290 SER 13 291 THR 14 292 VAL 15 293 SER 16 294 GLY 17 295 ARG 18 296 ILE 19 297 TYR 20 298 PHE 21 299 VAL 22 300 ASP 23 301 HIS 24 302 ASN 25 303 ASN 26 304 ARG 27 305 THR 28 306 THR 29 307 GLN 30 308 PHE 31 309 THR 32 310 ASP 33 311 PRO 34 312 ARG 35 313 LEU 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 18500 SMURF1WW2 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" 100.00 35 100.00 100.00 2.24e-16 PDB 2LTX "Smurf1 Ww2 Domain In Complex With A Smad7 Derived Peptide" 97.14 35 100.00 100.00 1.13e-15 DBJ BAB13451 "KIAA1625 protein [Homo sapiens]" 100.00 859 100.00 100.00 1.11e-14 DBJ BAB29770 "unnamed protein product [Mus musculus]" 100.00 553 100.00 100.00 6.70e-15 DBJ BAE32623 "unnamed protein product [Mus musculus]" 100.00 731 100.00 100.00 8.44e-15 DBJ BAG11347 "E3 ubiquitin-protein ligase SMURF1 [synthetic construct]" 100.00 757 100.00 100.00 8.77e-15 GB AAC62434 "similar to NEDD-4 (KIA0093); similar to P46934 (PID:g1171682) [Homo sapiens]" 100.00 712 100.00 100.00 8.02e-15 GB AAF08298 "E3 ubiquitin ligase SMURF1 [Homo sapiens]" 100.00 722 100.00 100.00 7.96e-15 GB AAH29097 "SMAD specific E3 ubiquitin protein ligase 1 [Mus musculus]" 100.00 728 100.00 100.00 8.50e-15 GB AAI36805 "SMURF1 protein [Homo sapiens]" 100.00 728 100.00 100.00 8.41e-15 GB AAI44415 "SMURF1 protein [Homo sapiens]" 100.00 728 100.00 100.00 7.71e-15 REF NP_001033716 "E3 ubiquitin-protein ligase SMURF1 isoform 1 [Mus musculus]" 100.00 731 100.00 100.00 8.28e-15 REF NP_001103068 "E3 ubiquitin-protein ligase SMURF1 [Rattus norvegicus]" 100.00 728 100.00 100.00 8.50e-15 REF NP_001186776 "E3 ubiquitin-protein ligase SMURF1 isoform 3 [Homo sapiens]" 100.00 728 100.00 100.00 8.41e-15 REF NP_001244560 "E3 ubiquitin-protein ligase SMURF1 [Macaca mulatta]" 100.00 728 100.00 100.00 8.25e-15 REF NP_065162 "E3 ubiquitin-protein ligase SMURF1 isoform 1 [Homo sapiens]" 100.00 757 100.00 100.00 8.77e-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 8.28e-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 8.77e-15 TPG DAA15146 "TPA: Smad ubiquitination regulatory factor 1-like [Bos taurus]" 100.00 837 100.00 100.00 1.32e-14 stop_ save_ save_Smad1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human Smad1 derived peptide' _Molecular_mass 1408.524 _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence DTPPPAYLPPEDP loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 221 ASP 2 222 THR 3 223 PRO 4 224 PRO 5 225 PRO 6 226 ALA 7 227 TYR 8 228 LEU 9 229 PRO 10 230 PRO 11 231 GLU 12 232 ASP 13 233 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Smurf1 human 9606 Eukaryota Metazoa Homo sapiens $Smad1 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 $Smurf1 'recombinant technology' . . . . pETM11 $Smad1 '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 $Smurf1 1 mM 'natural abundance' $Smad1 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 $Smurf1 1 mM '[U-100% 15N]' $Smad1 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 $Smurf1 1 mM '[U-100% 13C; U-100% 15N]' $Smad1 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 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 . 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 'human Smurf1' _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 1 279 1 LEU HA H 4.046 0.000 1 2 279 1 LEU HB2 H 1.381 0.000 2 3 279 1 LEU HG H 1.170 0.000 1 4 279 1 LEU HD1 H 0.602 0.000 1 5 279 1 LEU HD2 H 0.522 0.000 1 6 279 1 LEU H H 8.183 0.000 1 7 279 1 LEU CA C 56.450 0.000 1 8 279 1 LEU CB C 36.395 0.000 1 9 280 2 GLY HA2 H 3.782 0.000 1 10 280 2 GLY HA3 H 3.854 0.000 1 11 280 2 GLY H H 8.122 0.000 1 12 280 2 GLY CA C 42.336 0.000 1 13 280 2 GLY N N 120.651 0.000 1 14 281 3 PRO HA H 3.960 0.000 1 15 281 3 PRO CA C 59.569 0.024 1 16 281 3 PRO CB C 30.083 0.000 1 17 282 4 LEU HA H 4.301 0.000 1 18 282 4 LEU HB2 H 1.179 0.000 2 19 282 4 LEU HB3 H 0.824 0.000 2 20 282 4 LEU HG H 0.858 0.009 1 21 282 4 LEU HD1 H 0.591 0.002 1 22 282 4 LEU HD2 H 0.557 0.000 1 23 282 4 LEU H H 7.702 0.000 1 24 282 4 LEU CA C 56.960 0.000 1 25 282 4 LEU CB C 36.954 0.000 1 26 282 4 LEU N N 129.781 0.000 1 27 283 5 PRO HA H 4.499 0.000 1 28 283 5 PRO HB2 H 2.192 0.000 2 29 283 5 PRO HB3 H 1.681 0.000 2 30 283 5 PRO HG2 H 1.456 0.000 2 31 283 5 PRO HG3 H 1.060 0.000 2 32 283 5 PRO HD2 H 3.668 0.000 2 33 283 5 PRO HD3 H 3.467 0.000 2 34 284 6 PRO HA H 4.249 0.000 1 35 284 6 PRO HB2 H 2.190 0.000 1 36 284 6 PRO HB3 H 1.876 0.000 1 37 284 6 PRO HG2 H 1.247 0.000 1 38 284 6 PRO HG3 H 1.853 0.000 1 39 284 6 PRO HD2 H 3.456 0.000 1 40 284 6 PRO HD3 H 3.327 0.000 1 41 284 6 PRO CA C 61.369 0.000 1 42 284 6 PRO CB C 29.545 0.000 1 43 285 7 GLY HA2 H 3.593 0.000 2 44 285 7 GLY HA3 H 4.056 0.000 2 45 285 7 GLY H H 8.834 0.000 1 46 285 7 GLY CA C 43.296 0.000 1 47 285 7 GLY N N 112.747 0.000 1 48 286 8 TRP HA H 5.823 0.000 1 49 286 8 TRP HB2 H 3.063 0.000 2 50 286 8 TRP HB3 H 2.869 0.000 2 51 286 8 TRP HD1 H 6.861 0.000 1 52 286 8 TRP HE1 H 9.993 0.000 1 53 286 8 TRP HE3 H 6.998 0.000 1 54 286 8 TRP HZ2 H 7.157 0.002 1 55 286 8 TRP HZ3 H 6.819 0.000 1 56 286 8 TRP HH2 H 6.464 0.000 1 57 286 8 TRP H H 7.512 0.000 1 58 286 8 TRP CA C 53.543 0.000 1 59 286 8 TRP CB C 29.026 0.000 1 60 286 8 TRP N N 117.696 0.000 1 61 287 9 GLU HA H 4.565 0.000 1 62 287 9 GLU HB2 H 1.852 0.000 1 63 287 9 GLU HB3 H 1.780 0.012 1 64 287 9 GLU HG2 H 2.459 0.004 1 65 287 9 GLU HG3 H 1.985 0.007 1 66 287 9 GLU H H 9.279 0.000 1 67 287 9 GLU CA C 52.401 0.000 1 68 287 9 GLU CB C 32.816 0.000 1 69 287 9 GLU N N 121.050 0.007 1 70 288 10 VAL HA H 4.342 0.000 1 71 288 10 VAL HB H 1.597 0.000 1 72 288 10 VAL HG1 H 0.599 0.000 1 73 288 10 VAL HG2 H 0.561 0.000 1 74 288 10 VAL H H 8.343 0.000 1 75 288 10 VAL CA C 58.377 0.000 1 76 288 10 VAL N N 124.537 0.000 1 77 289 11 ARG HA H 4.246 0.001 1 78 289 11 ARG HB2 H 1.208 0.000 2 79 289 11 ARG HB3 H 0.583 0.005 2 80 289 11 ARG HG2 H 0.833 0.000 2 81 289 11 ARG HG3 H -0.102 0.000 2 82 289 11 ARG HD2 H 3.037 0.000 2 83 289 11 ARG HD3 H 2.842 0.000 2 84 289 11 ARG H H 8.146 0.000 1 85 290 12 SER HA H 5.389 0.000 1 86 290 12 SER HB2 H 3.419 0.002 1 87 290 12 SER HB3 H 3.366 0.000 1 88 290 12 SER H H 7.932 0.000 1 89 291 13 THR HA H 4.539 0.000 1 90 291 13 THR HG2 H 1.232 0.000 1 91 291 13 THR H H 9.241 0.000 1 92 292 14 VAL HA H 3.754 0.000 1 93 292 14 VAL HB H 1.999 0.000 1 94 292 14 VAL HG1 H 0.855 0.000 1 95 292 14 VAL HG2 H 0.819 0.000 1 96 292 14 VAL H H 8.922 0.000 1 97 292 14 VAL CA C 62.652 0.000 1 98 292 14 VAL CB C 28.897 0.000 1 99 293 15 SER HA H 4.232 0.000 1 100 293 15 SER HB2 H 4.078 0.000 2 101 293 15 SER H H 7.624 0.004 1 102 293 15 SER CA C 55.559 0.005 1 103 293 15 SER CB C 60.874 0.000 1 104 293 15 SER N N 113.260 0.032 1 105 294 16 GLY HA2 H 3.463 0.000 1 106 294 16 GLY HA3 H 4.101 0.000 1 107 294 16 GLY H H 7.834 0.000 1 108 294 16 GLY CA C 42.824 0.000 1 109 294 16 GLY N N 110.888 0.000 1 110 295 17 ARG HA H 4.220 0.000 1 111 295 17 ARG HB2 H 1.442 0.000 2 112 295 17 ARG HB3 H 1.214 0.000 2 113 295 17 ARG HG2 H 1.798 0.000 2 114 295 17 ARG HG3 H 1.569 0.000 2 115 295 17 ARG HD2 H 2.746 0.000 2 116 295 17 ARG HD3 H 2.568 0.000 1 117 295 17 ARG H H 7.749 0.000 1 118 295 17 ARG CA C 54.983 0.000 1 119 295 17 ARG CB C 27.527 0.000 1 120 295 17 ARG N N 124.746 0.000 1 121 296 18 ILE HA H 4.406 0.000 1 122 296 18 ILE HB H 1.571 0.000 1 123 296 18 ILE HG12 H 1.353 0.000 2 124 296 18 ILE HG13 H 0.798 0.000 2 125 296 18 ILE HG2 H 0.617 0.000 1 126 296 18 ILE HD1 H 0.421 0.000 1 127 296 18 ILE H H 7.600 0.000 1 128 296 18 ILE CA C 55.933 0.000 1 129 296 18 ILE CB C 35.766 0.000 1 130 296 18 ILE N N 122.118 0.000 1 131 297 19 TYR HA H 4.679 0.000 1 132 297 19 TYR HB2 H 2.696 0.000 1 133 297 19 TYR HB3 H 2.331 0.000 1 134 297 19 TYR HD2 H 6.611 0.000 1 135 297 19 TYR HE2 H 6.112 0.000 1 136 297 19 TYR H H 8.638 0.000 1 137 298 20 PHE HA H 4.965 0.000 1 138 298 20 PHE HB2 H 3.082 0.000 1 139 298 20 PHE HB3 H 2.866 0.000 1 140 298 20 PHE HD2 H 7.164 0.013 3 141 298 20 PHE HE2 H 7.119 0.000 3 142 298 20 PHE HZ H 6.997 0.003 1 143 298 20 PHE H H 8.897 0.000 1 144 299 21 VAL HA H 4.105 0.000 1 145 299 21 VAL HB H 1.529 0.001 1 146 299 21 VAL HG1 H 0.466 0.000 1 147 299 21 VAL HG2 H 0.133 0.000 1 148 299 21 VAL H H 9.228 0.000 1 149 299 21 VAL CA C 59.727 0.000 1 150 299 21 VAL CB C 30.245 0.000 1 151 300 22 ASP HA H 3.312 0.000 1 152 300 22 ASP HB2 H 2.025 0.003 2 153 300 22 ASP HB3 H -0.226 0.000 2 154 300 22 ASP H H 7.882 0.001 1 155 300 22 ASP CA C 52.375 0.000 1 156 300 22 ASP CB C 37.672 0.005 1 157 300 22 ASP N N 127.696 0.000 1 158 301 23 HIS HA H 4.136 0.000 1 159 301 23 HIS HB2 H 3.084 0.000 2 160 301 23 HIS HB3 H 2.829 0.000 2 161 301 23 HIS HD1 H 7.144 0.002 1 162 301 23 HIS HD2 H 6.667 0.007 1 163 301 23 HIS HE1 H 7.513 0.000 1 164 301 23 HIS H H 8.519 0.000 1 165 301 23 HIS CA C 56.486 0.000 1 166 301 23 HIS CB C 27.660 0.000 1 167 302 24 ASN HA H 4.180 0.000 1 168 302 24 ASN HB2 H 2.821 0.000 2 169 302 24 ASN HB3 H 2.387 0.000 2 170 302 24 ASN HD21 H 7.421 0.000 2 171 302 24 ASN HD22 H 6.430 0.000 1 172 302 24 ASN H H 8.329 0.000 1 173 302 24 ASN CA C 53.087 0.000 1 174 302 24 ASN CB C 35.556 0.009 1 175 302 24 ASN N N 116.817 0.000 1 176 303 25 ASN HA H 4.411 0.000 1 177 303 25 ASN HB2 H 2.399 0.000 1 178 303 25 ASN HB3 H 2.004 0.000 1 179 303 25 ASN HD21 H 8.248 0.000 2 180 303 25 ASN HD22 H 6.763 0.000 1 181 303 25 ASN H H 6.422 0.001 1 182 303 25 ASN CA C 50.371 0.003 1 183 303 25 ASN CB C 37.553 0.000 1 184 303 25 ASN N N 113.744 0.000 1 185 304 26 ARG HA H 1.995 0.000 1 186 304 26 ARG HB2 H 1.633 0.000 1 187 304 26 ARG HG2 H 0.857 0.000 2 188 304 26 ARG HG3 H 0.808 0.000 2 189 304 26 ARG HD2 H 2.836 0.000 1 190 304 26 ARG H H 7.429 0.000 1 191 304 26 ARG CA C 53.934 0.000 1 192 304 26 ARG CB C 23.007 0.000 1 193 304 26 ARG N N 117.602 0.000 1 194 305 27 THR HA H 4.531 0.009 1 195 305 27 THR HB H 3.945 0.002 1 196 305 27 THR HG2 H 0.748 0.000 1 197 305 27 THR H H 7.199 0.024 1 198 305 27 THR CA C 56.380 0.000 1 199 305 27 THR CB C 70.399 0.000 1 200 305 27 THR N N 107.334 0.000 1 201 306 28 THR HA H 5.280 0.000 1 202 306 28 THR HB H 3.910 0.000 1 203 306 28 THR HG2 H 0.957 0.000 1 204 306 28 THR H H 7.982 0.000 1 205 306 28 THR CA C 59.016 0.000 1 206 306 28 THR CB C 67.237 0.000 1 207 307 29 GLN HA H 4.654 0.000 1 208 307 29 GLN HB2 H 2.280 0.000 2 209 307 29 GLN HB3 H 2.027 0.000 2 210 307 29 GLN HG2 H 2.617 0.000 2 211 307 29 GLN HG3 H 2.396 0.000 2 212 307 29 GLN H H 7.903 0.000 1 213 307 29 GLN CA C 54.866 0.000 1 214 307 29 GLN CB C 27.590 0.000 1 215 307 29 GLN N N 127.696 0.000 1 216 308 30 PHE HA H 4.887 0.000 1 217 308 30 PHE HB2 H 3.357 0.000 2 218 308 30 PHE HB3 H 2.773 0.000 2 219 308 30 PHE HD2 H 7.428 0.000 3 220 308 30 PHE HE2 H 6.914 0.000 3 221 308 30 PHE H H 8.083 0.000 1 222 308 30 PHE CA C 59.253 0.000 1 223 308 30 PHE CB C 36.091 0.000 1 224 308 30 PHE N N 128.493 0.000 1 225 309 31 THR HA H 4.123 0.000 1 226 309 31 THR HB H 3.751 0.000 1 227 309 31 THR HG2 H 0.938 0.000 1 228 309 31 THR H H 7.231 0.000 1 229 310 32 ASP HA H 2.514 0.000 1 230 310 32 ASP HB2 H 2.351 0.000 1 231 310 32 ASP HB3 H 1.971 0.000 2 232 310 32 ASP H H 8.346 0.000 1 233 311 33 PRO HA H 3.696 0.000 1 234 311 33 PRO HB2 H 0.689 0.000 2 235 311 33 PRO HB3 H 0.577 0.002 2 236 311 33 PRO HG2 H 0.285 0.000 2 237 311 33 PRO HG3 H -0.031 0.000 2 238 311 33 PRO HD2 H 2.352 0.000 1 239 312 34 ARG HA H 3.675 0.000 1 240 312 34 ARG HB2 H 0.897 0.000 2 241 312 34 ARG HB3 H 0.883 0.000 1 242 312 34 ARG HG2 H 1.565 0.000 1 243 312 34 ARG HG3 H 1.458 0.012 1 244 312 34 ARG HD2 H 2.539 0.004 1 245 312 34 ARG HE H 8.632 0.007 1 246 312 34 ARG H H 8.394 0.000 1 247 313 35 LEU HA H 3.952 0.007 1 248 313 35 LEU HB2 H 1.240 0.000 2 249 313 35 LEU HB3 H 1.167 0.000 1 250 313 35 LEU HG H 1.357 0.000 1 251 313 35 LEU HD1 H 0.683 0.000 2 252 313 35 LEU HD2 H 0.547 0.000 1 253 313 35 LEU H H 6.912 0.004 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 'human Smad1 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 1 221 1 ASP H H 8.287 0.000 1 2 221 1 ASP HA H 4.426 0.000 1 3 221 1 ASP HB2 H 2.466 0.003 2 4 221 1 ASP HB3 H 2.392 0.000 2 5 222 2 THR H H 7.852 0.000 1 6 222 2 THR HA H 4.325 0.000 1 7 222 2 THR HB H 3.894 0.000 1 8 222 2 THR HG2 H 1.052 0.000 1 9 223 3 PRO HA H 4.562 0.000 1 10 223 3 PRO HB2 H 2.110 0.000 2 11 223 3 PRO HG3 H 1.777 0.000 2 12 223 3 PRO HD2 H 3.665 0.000 2 13 223 3 PRO HD3 H 3.472 0.000 2 14 224 4 PRO HA H 3.857 0.000 1 15 224 4 PRO HB2 H 1.435 0.000 2 16 224 4 PRO HB3 H 0.415 0.000 2 17 224 4 PRO HG2 H 1.554 0.000 2 18 224 4 PRO HG3 H 1.262 0.077 2 19 224 4 PRO HD2 H 3.049 0.000 2 20 224 4 PRO HD3 H 2.498 0.000 2 21 225 5 PRO HA H 4.313 0.000 1 22 225 5 PRO HB2 H 2.127 0.000 2 23 225 5 PRO HB3 H 1.198 0.000 2 24 225 5 PRO HG2 H 1.776 0.000 2 25 225 5 PRO HG3 H 1.531 0.073 2 26 225 5 PRO HD2 H 3.463 0.000 2 27 225 5 PRO HD3 H 3.282 0.000 2 28 226 6 ALA H H 7.963 0.000 1 29 226 6 ALA HA H 3.871 0.000 1 30 226 6 ALA HB H 1.092 0.000 1 31 227 7 TYR H H 8.466 0.000 1 32 227 7 TYR HA H 4.315 0.000 1 33 227 7 TYR HB2 H 2.423 0.000 2 34 227 7 TYR HB3 H 2.370 0.000 2 35 227 7 TYR HD2 H 6.541 0.000 3 36 227 7 TYR HE2 H 6.303 0.000 3 37 228 8 LEU HA H 4.327 0.000 1 38 228 8 LEU HB2 H 1.253 0.000 2 39 228 8 LEU HB3 H 1.250 0.000 2 40 228 8 LEU HG H 1.169 0.000 1 41 228 8 LEU HD1 H 0.642 0.005 2 42 229 9 PRO HA H 4.318 0.000 1 43 229 9 PRO HB2 H 2.155 0.000 2 44 229 9 PRO HG2 H 1.725 0.000 2 45 229 9 PRO HG3 H 1.644 0.000 2 46 229 9 PRO HD2 H 3.470 0.000 2 47 229 9 PRO HD3 H 3.353 0.000 2 48 230 10 PRO HA H 4.028 0.000 1 49 230 10 PRO HB2 H 1.540 0.000 2 50 230 10 PRO HB3 H 1.713 0.000 2 51 230 10 PRO HG2 H 1.651 0.000 2 52 230 10 PRO HD2 H 3.464 0.000 2 53 230 10 PRO HD3 H 3.295 0.000 2 54 231 11 GLU H H 8.611 0.000 1 55 231 11 GLU HA H 3.937 0.000 1 56 231 11 GLU HB2 H 2.035 0.000 2 57 231 11 GLU HB3 H 1.705 0.000 2 58 231 11 GLU HG2 H 1.799 0.000 2 59 232 12 ASP H H 7.813 0.000 1 60 232 12 ASP HA H 4.117 0.002 1 61 232 12 ASP HB2 H 2.398 0.003 2 62 232 12 ASP HB3 H 2.309 0.000 2 stop_ save_