data_17544 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the second domain of human Nedd4L in complex with a doubly phosphorylated human Smad3 derived peptide. ; _BMRB_accession_number 17544 _BMRB_flat_file_name bmr17544.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 Nedd4L in complex with a doubly phosphorylated human Smad3 (res 178-189) 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" 281 "13C chemical shifts" 98 "15N chemical shifts" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-23 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17545 'first domain human PIN1 in complex with a human Smad3 derived peptide' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A Smad action turnover switch operated by WW domain readers of a phosphoserine code.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21685363 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aragon Eric . . 2 Goerner Nina . . 3 Zaromytidou Alexia-Ileana . . 4 Xi Qiaoran . . 5 Escobedo Albert . . 6 Massague Joan . . 7 Macias Maria J. . stop_ _Journal_abbreviation 'Genes Dev.' _Journal_name_full 'Genes & development' _Journal_volume 25 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1275 _Page_last 1288 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'second domain of human Nedd4L in complex with a doubly phosphorylated human Smad3 (res 178-189) derived peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Nedd4L $Nedd4L Smad3 $Smad3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Nedd4L _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'second domain of human Nedd4L' _Molecular_mass 4184.715 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; GLPSGWEERKDAKGRTYYVN HNNRTTTWTRPIMQL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 366 GLY 2 367 LEU 3 368 PRO 4 369 SER 5 370 GLY 6 371 TRP 7 372 GLU 8 373 GLU 9 374 ARG 10 375 LYS 11 376 ASP 12 377 ALA 13 378 LYS 14 379 GLY 15 380 ARG 16 381 THR 17 382 TYR 18 383 TYR 19 384 VAL 20 385 ASN 21 386 HIS 22 387 ASN 23 388 ASN 24 389 ARG 25 390 THR 26 391 THR 27 392 THR 28 393 TRP 29 394 THR 30 395 ARG 31 396 PRO 32 397 ILE 33 398 MET 34 399 GLN 35 400 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 18501 NEDD4LWW2 91.43 34 100.00 100.00 4.67e-14 PDB 1WR4 "Solution Structure Of The Second Ww Domain Of Nedd4-2" 94.29 36 100.00 100.00 4.26e-15 PDB 2LB2 "Structure Of The Second Domain Of Human Nedd4l In Complex With A Phosphorylated Ptpy Motif Derived From Human Smad3" 100.00 35 100.00 100.00 9.26e-17 PDB 2LTY "Nedd4l Ww2 Domain In Complex With A Smad7 Derived Peptide" 91.43 34 100.00 100.00 4.67e-14 stop_ save_ save_Smad3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'doubly phosphorylated human Smad3' _Molecular_mass 1341.284 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence EXPPPGYLSEDG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 178 GLU 2 179 TPO 3 180 PRO 4 181 PRO 5 182 PRO 6 183 GLY 7 184 TYR 8 185 LEU 9 186 SER 10 187 GLU 11 188 ASP 12 189 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_TPO _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOTHREONINE _BMRB_code . _PDB_code TPO _Standard_residue_derivative . _Molecular_mass 199.099 _Mol_paramagnetic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Apr 15 10:52:54 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG2 CG2 C . 0 . ? OG1 OG1 O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 H . 0 . ? HG23 HG23 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG2 ? ? SING CB OG1 ? ? SING CB HB ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? SING OG1 P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Nedd4L human 9606 Eukaryota Metazoa Homo sapiens $Smad3 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Nedd4L 'recombinant technology' . . . . pETM11 $Smad3 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H _Saveframe_category sample _Sample_type solution _Details 'Unlabeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nedd4L 1 mM 'natural abundance' $Smad3 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_15N _Saveframe_category sample _Sample_type solution _Details '15N labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nedd4L 1 mM '[U-100% 15N]' $Smad3 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_15N13C _Saveframe_category sample _Sample_type solution _Details '15N,13C labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nedd4L 1 mM '[U-100% 13C; U-100% 15N]' $Smad3 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $H save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $H save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N13C save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N13C save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 285 . K pH 7 . pH pressure 1 . atm 'ionic strength' 0.420 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $H $15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Nedd4L _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 1 366 1 GLY HA2 H 3.653 0.000 2 2 366 1 GLY HA3 H 3.713 0.006 1 3 366 1 GLY H H 8.336 0.000 1 4 366 1 GLY CA C 42.241 0.000 1 5 366 1 GLY N N 109.570 0.000 1 6 367 2 LEU HA H 4.367 0.002 1 7 367 2 LEU HB2 H 1.535 0.000 2 8 367 2 LEU HB3 H 1.092 0.004 2 9 367 2 LEU HG H 0.849 0.002 1 10 367 2 LEU HD1 H 0.502 0.000 1 11 367 2 LEU HD2 H -0.084 0.000 1 12 367 2 LEU H H 7.931 0.000 1 13 367 2 LEU CA C 49.563 0.004 1 14 367 2 LEU CB C 39.604 0.001 1 15 367 2 LEU N N 120.277 0.002 1 16 368 3 PRO HA H 4.331 0.002 1 17 368 3 PRO HB2 H 2.151 0.002 2 18 368 3 PRO HB3 H 1.755 0.003 1 19 368 3 PRO HG2 H 1.382 0.000 1 20 368 3 PRO HG3 H 1.105 0.000 1 21 368 3 PRO HD2 H 3.118 0.004 2 22 368 3 PRO HD3 H 2.368 0.001 2 23 368 3 PRO CA C 59.143 0.002 1 24 368 3 PRO CB C 28.638 0.003 1 25 368 3 PRO CG C 24.665 0.000 1 26 368 3 PRO CD C 47.546 0.006 1 27 369 4 SER HA H 4.116 0.000 1 28 369 4 SER HB2 H 3.746 0.002 1 29 369 4 SER HB3 H 3.686 0.001 1 30 369 4 SER H H 8.413 0.003 1 31 369 4 SER CA C 57.522 0.005 1 32 369 4 SER CB C 60.593 0.003 1 33 369 4 SER N N 114.985 0.000 1 34 370 5 GLY HA2 H 3.670 0.000 2 35 370 5 GLY HA3 H 4.049 0.006 2 36 370 5 GLY H H 9.172 0.007 1 37 370 5 GLY CA C 43.259 0.004 1 38 370 5 GLY N N 114.862 0.000 1 39 371 6 TRP HA H 5.846 0.000 1 40 371 6 TRP HB2 H 3.111 0.000 1 41 371 6 TRP HB3 H 2.823 0.000 1 42 371 6 TRP HD1 H 6.802 0.000 1 43 371 6 TRP HE1 H 10.344 0.000 1 44 371 6 TRP HE3 H 7.124 0.000 1 45 371 6 TRP HZ2 H 7.212 0.000 1 46 371 6 TRP HZ3 H 6.623 0.000 1 47 371 6 TRP HH2 H 6.945 0.001 1 48 371 6 TRP H H 7.621 0.000 1 49 371 6 TRP CA C 53.608 0.000 1 50 371 6 TRP CB C 29.383 0.000 1 51 371 6 TRP N N 117.569 0.000 1 52 372 7 GLU HA H 4.619 0.001 1 53 372 7 GLU HB2 H 1.879 0.000 2 54 372 7 GLU HB3 H 1.799 0.000 2 55 372 7 GLU HG2 H 2.137 0.000 2 56 372 7 GLU HG3 H 1.978 0.000 2 57 372 7 GLU H H 9.247 0.000 1 58 372 7 GLU CA C 52.118 0.000 1 59 372 7 GLU CB C 32.551 0.000 1 60 372 7 GLU CG C 33.994 0.000 1 61 372 7 GLU N N 120.646 0.000 1 62 373 8 GLU HA H 4.524 0.000 1 63 373 8 GLU HB2 H 1.817 0.000 1 64 373 8 GLU HB3 H 1.705 0.000 1 65 373 8 GLU HG3 H 1.779 0.000 1 66 373 8 GLU H H 8.760 0.000 1 67 373 8 GLU CA C 53.049 0.000 1 68 373 8 GLU CB C 29.663 0.001 1 69 373 8 GLU CG C 34.309 0.001 1 70 373 8 GLU N N 125.322 0.000 1 71 374 9 ARG HA H 4.248 0.000 1 72 374 9 ARG HB2 H 1.195 0.000 2 73 374 9 ARG HB3 H -0.105 0.001 2 74 374 9 ARG HG2 H 1.225 0.000 2 75 374 9 ARG HG3 H 0.795 0.000 1 76 374 9 ARG HD2 H 2.791 0.001 2 77 374 9 ARG HD3 H 2.538 0.000 2 78 374 9 ARG HE H 6.837 0.000 1 79 374 9 ARG H H 8.250 0.000 1 80 374 9 ARG CA C 52.118 0.010 1 81 374 9 ARG CB C 32.644 0.000 1 82 374 9 ARG CG C 25.989 0.002 1 83 374 9 ARG CD C 40.927 0.000 1 84 374 9 ARG N N 125.076 0.000 1 85 375 10 LYS HA H 5.205 0.000 1 86 375 10 LYS HB2 H 1.376 0.000 2 87 375 10 LYS HB3 H 1.266 0.000 2 88 375 10 LYS HG2 H 1.152 0.000 2 89 375 10 LYS HG3 H 1.025 0.000 2 90 375 10 LYS HD2 H 1.459 0.000 2 91 375 10 LYS HD3 H 1.348 0.000 2 92 375 10 LYS HE3 H 2.761 0.001 1 93 375 10 LYS H H 7.933 0.000 1 94 375 10 LYS CA C 51.652 0.006 1 95 375 10 LYS CB C 33.949 0.000 1 96 375 10 LYS CG C 22.648 0.000 1 97 375 10 LYS CD C 27.123 0.000 1 98 375 10 LYS CE C 39.730 0.005 1 99 375 10 LYS N N 116.339 0.003 1 100 376 11 ASP HA H 4.604 0.057 1 101 376 11 ASP HB2 H 3.258 0.000 2 102 376 11 ASP HB3 H 2.385 0.001 2 103 376 11 ASP H H 9.108 0.000 1 104 376 11 ASP CA C 49.509 0.000 1 105 376 11 ASP CB C 38.608 0.001 1 106 376 11 ASP N N 123.722 0.000 1 107 377 12 ALA HA H 3.978 0.000 1 108 377 12 ALA HB H 1.272 0.000 1 109 377 12 ALA H H 8.424 0.000 1 110 377 12 ALA CA C 52.304 0.001 1 111 377 12 ALA CB C 15.967 0.000 1 112 377 12 ALA N N 119.907 0.000 1 113 378 13 LYS HA H 4.194 0.002 1 114 378 13 LYS HB2 H 1.247 0.000 2 115 378 13 LYS HB3 H 1.139 0.000 1 116 378 13 LYS HG2 H 1.880 0.000 2 117 378 13 LYS HG3 H 1.646 0.000 2 118 378 13 LYS HD2 H 1.433 0.000 1 119 378 13 LYS HD3 H 1.359 0.306 1 120 378 13 LYS HE3 H 2.703 0.000 1 121 378 13 LYS H H 7.808 0.002 1 122 378 13 LYS CA C 53.236 0.003 1 123 378 13 LYS CB C 30.408 0.000 1 124 378 13 LYS CG C 23.468 0.000 1 125 378 13 LYS CD C 27.123 0.004 1 126 378 13 LYS CE C 39.604 0.000 1 127 378 13 LYS N N 116.831 0.002 1 128 379 14 GLY HA2 H 3.454 0.000 1 129 379 14 GLY HA3 H 4.013 0.000 2 130 379 14 GLY H H 8.055 0.000 1 131 379 14 GLY CA C 43.080 0.000 1 132 379 14 GLY N N 108.955 0.002 1 133 380 15 ARG HA H 4.247 0.002 1 134 380 15 ARG HB2 H 1.972 0.000 1 135 380 15 ARG HB3 H 1.585 0.000 1 136 380 15 ARG HG2 H 1.386 0.000 2 137 380 15 ARG HG3 H 1.357 0.000 2 138 380 15 ARG HD2 H 3.028 0.000 2 139 380 15 ARG HD3 H 2.902 0.000 2 140 380 15 ARG HE H 8.032 0.000 1 141 380 15 ARG HH21 H 6.586 0.003 2 142 380 15 ARG HH22 H 7.155 0.003 2 143 380 15 ARG H H 8.823 0.000 1 144 380 15 ARG CA C 53.701 0.002 1 145 380 15 ARG CB C 28.731 0.002 1 146 380 15 ARG CG C 24.098 0.000 1 147 380 15 ARG CD C 40.801 0.000 1 148 380 15 ARG N N 123.476 0.000 1 149 381 16 THR HA H 4.643 0.000 1 150 381 16 THR HB H 3.799 0.000 1 151 381 16 THR HG2 H 0.771 0.000 1 152 381 16 THR H H 8.719 0.000 1 153 381 16 THR CA C 61.342 0.010 1 154 381 16 THR CB C 67.305 0.000 1 155 381 16 THR CG2 C 19.686 0.000 1 156 381 16 THR N N 122.861 0.003 1 157 382 17 TYR HA H 4.609 0.000 1 158 382 17 TYR HB2 H 2.799 0.000 1 159 382 17 TYR HB3 H 2.170 0.003 1 160 382 17 TYR HD2 H 6.586 0.000 1 161 382 17 TYR HE2 H 6.005 0.003 1 162 382 17 TYR H H 8.866 0.000 1 163 382 17 TYR CA C 52.770 0.000 1 164 382 17 TYR CB C 37.676 0.000 1 165 382 17 TYR N N 124.215 0.000 1 166 383 18 TYR HA H 4.991 0.000 1 167 383 18 TYR HB2 H 2.987 0.000 1 168 383 18 TYR HB3 H 2.839 0.003 1 169 383 18 TYR HD2 H 6.693 0.000 1 170 383 18 TYR HE1 H 6.609 0.000 1 171 383 18 TYR HE2 H 6.636 0.000 1 172 383 18 TYR H H 8.842 0.000 1 173 383 18 TYR CA C 54.540 0.000 1 174 383 18 TYR CB C 38.608 0.004 1 175 383 18 TYR N N 115.723 0.000 1 176 384 19 VAL HA H 4.022 0.004 1 177 384 19 VAL HB H 1.558 0.000 1 178 384 19 VAL HG1 H 0.382 0.000 1 179 384 19 VAL HG2 H 0.143 0.000 1 180 384 19 VAL H H 9.189 0.000 1 181 384 19 VAL CA C 58.360 0.000 1 182 384 19 VAL CB C 31.526 0.000 1 183 384 19 VAL CG2 C 18.551 0.000 1 184 384 19 VAL N N 122.492 0.000 1 185 385 20 ASN HA H 3.527 0.004 1 186 385 20 ASN HB2 H 2.332 0.001 2 187 385 20 ASN HB3 H -0.236 0.000 2 188 385 20 ASN HD21 H 6.630 0.001 2 189 385 20 ASN HD22 H 6.700 0.000 2 190 385 20 ASN H H 8.416 0.000 1 191 385 20 ASN CA C 47.925 0.004 1 192 385 20 ASN CB C 33.269 0.006 1 193 385 20 ASN N N 123.722 0.002 1 194 386 21 HIS HA H 4.069 0.002 1 195 386 21 HIS HB2 H 3.093 0.000 1 196 386 21 HIS HB3 H 2.893 0.000 1 197 386 21 HIS HD1 H 6.276 0.007 1 198 386 21 HIS HD2 H 6.669 0.000 1 199 386 21 HIS HE1 H 7.101 0.000 1 200 386 21 HIS H H 8.697 0.005 1 201 386 21 HIS CA C 56.213 0.001 1 202 386 21 HIS CB C 27.520 0.000 1 203 386 21 HIS N N 121.384 0.203 1 204 387 22 ASN HA H 4.112 0.000 1 205 387 22 ASN HB2 H 2.681 0.000 2 206 387 22 ASN HB3 H 2.382 0.000 2 207 387 22 ASN HD21 H 7.613 0.001 1 208 387 22 ASN HD22 H 7.210 0.000 1 209 387 22 ASN H H 8.065 0.000 1 210 387 22 ASN CA C 53.236 0.000 1 211 387 22 ASN CB C 35.346 0.000 1 212 387 22 ASN N N 114.862 0.000 1 213 388 23 ASN HA H 4.384 0.002 1 214 388 23 ASN HB2 H 2.674 0.000 2 215 388 23 ASN HB3 H 2.292 0.000 2 216 388 23 ASN HD21 H 7.250 0.002 2 217 388 23 ASN HD22 H 7.151 0.000 2 218 388 23 ASN H H 6.175 0.002 1 219 388 23 ASN CA C 48.484 0.000 1 220 388 23 ASN CB C 35.719 0.000 1 221 388 23 ASN N N 112.032 0.000 1 222 389 24 ARG HA H 2.687 0.000 1 223 389 24 ARG HB2 H 1.501 0.006 1 224 389 24 ARG HB3 H 0.491 0.000 2 225 389 24 ARG HG2 H 0.925 0.000 2 226 389 24 ARG HG3 H 0.646 0.004 2 227 389 24 ARG HD2 H 2.829 0.001 2 228 389 24 ARG HD3 H 2.748 0.000 2 229 389 24 ARG HE H 6.974 0.004 1 230 389 24 ARG HH22 H 6.655 0.000 2 231 389 24 ARG HH11 H 7.336 0.002 1 232 389 24 ARG HH12 H 7.336 0.002 1 233 389 24 ARG H H 7.160 0.000 1 234 389 24 ARG CA C 53.888 0.000 1 235 389 24 ARG CG C 24.287 0.002 1 236 389 24 ARG CD C 40.990 0.002 1 237 389 24 ARG N N 114.616 0.000 1 238 390 25 THR HA H 4.571 0.002 1 239 390 25 THR HB H 3.945 0.002 1 240 390 25 THR HG1 H 5.647 0.000 1 241 390 25 THR HG2 H 0.744 0.003 1 242 390 25 THR H H 7.268 0.006 1 243 390 25 THR CA C 57.242 0.002 1 244 390 25 THR CB C 71.125 0.003 1 245 390 25 THR CG2 C 18.236 0.000 1 246 390 25 THR N N 107.725 0.000 1 247 391 26 THR HA H 5.337 0.000 1 248 391 26 THR HB H 3.953 0.005 1 249 391 26 THR HG1 H 4.852 0.003 1 250 391 26 THR HG2 H 0.983 0.000 1 251 391 26 THR H H 7.926 0.004 1 252 391 26 THR CA C 56.590 0.001 1 253 391 26 THR CB C 70.100 0.003 1 254 391 26 THR CG2 C 20.442 0.002 1 255 391 26 THR N N 108.463 0.000 1 256 392 27 THR HA H 4.583 0.004 1 257 392 27 THR HB H 4.275 0.000 1 258 392 27 THR HG2 H 1.379 0.000 1 259 392 27 THR H H 8.924 0.000 1 260 392 27 THR CA C 57.056 0.007 1 261 392 27 THR CB C 66.466 0.006 1 262 392 27 THR CG2 C 17.732 0.000 1 263 392 27 THR N N 113.262 0.001 1 264 393 28 TRP HA H 5.100 0.000 1 265 393 28 TRP HB2 H 3.493 0.000 2 266 393 28 TRP HB3 H 3.021 0.000 2 267 393 28 TRP HD1 H 7.100 0.000 1 268 393 28 TRP HE1 H 10.176 0.000 1 269 393 28 TRP HE3 H 8.038 0.000 1 270 393 28 TRP HZ2 H 6.948 0.000 1 271 393 28 TRP HZ3 H 6.578 0.001 1 272 393 28 TRP HH2 H 7.147 0.000 1 273 393 28 TRP H H 8.649 0.000 1 274 393 28 TRP CA C 56.124 0.000 1 275 393 28 TRP CB C 28.918 0.000 1 276 393 28 TRP N N 125.568 0.000 1 277 394 29 THR HA H 4.005 0.000 1 278 394 29 THR HB H 3.786 0.000 1 279 394 29 THR HG2 H 0.921 0.000 1 280 394 29 THR H H 8.639 0.001 1 281 394 29 THR CA C 60.783 0.000 1 282 394 29 THR CB C 66.932 0.000 1 283 394 29 THR CG2 C 19.623 0.000 1 284 394 29 THR N N 117.815 0.000 1 285 395 30 ARG HA H 2.342 0.000 1 286 395 30 ARG HB2 H 1.134 0.000 1 287 395 30 ARG HB3 H 1.056 0.000 1 288 395 30 ARG HG2 H 0.569 0.001 1 289 395 30 ARG HG3 H 0.504 0.000 1 290 395 30 ARG HD2 H 2.799 0.000 2 291 395 30 ARG HD3 H 2.698 0.000 2 292 395 30 ARG HE H 7.040 0.010 1 293 395 30 ARG HH21 H 6.324 0.000 2 294 395 30 ARG HH22 H 6.694 0.000 2 295 395 30 ARG HH11 H 6.636 0.000 1 296 395 30 ARG HH12 H 6.636 0.000 1 297 395 30 ARG H H 8.397 0.000 1 298 395 30 ARG CA C 51.643 0.000 1 299 395 30 ARG CB C 27.691 0.001 1 300 395 30 ARG N N 131.352 0.000 1 301 396 31 PRO HA H 3.752 0.000 1 302 396 31 PRO HB2 H 0.643 0.000 1 303 396 31 PRO HB3 H 0.558 0.001 2 304 396 31 PRO HG2 H 0.397 0.000 2 305 396 31 PRO HG3 H -0.425 0.003 2 306 396 31 PRO HD2 H 2.295 0.000 2 307 396 31 PRO HD3 H 2.162 0.006 2 308 396 31 PRO CA C 59.385 0.002 1 309 396 31 PRO CB C 28.545 0.000 1 310 396 31 PRO CG C 23.657 0.000 1 311 396 31 PRO CD C 47.293 0.001 1 312 397 32 ILE HA H 3.757 0.000 1 313 397 32 ILE HB H 1.461 0.000 1 314 397 32 ILE HG12 H 1.111 0.000 2 315 397 32 ILE HG13 H 0.802 0.005 2 316 397 32 ILE HG2 H 0.574 0.000 1 317 397 32 ILE HD1 H 0.530 0.001 1 318 397 32 ILE H H 7.640 0.000 1 319 397 32 ILE CA C 57.801 0.000 1 320 397 32 ILE CB C 36.465 0.000 1 321 397 32 ILE CG1 C 24.350 0.000 1 322 397 32 ILE CG2 C 15.084 0.000 1 323 397 32 ILE CD1 C 10.231 0.000 1 324 397 32 ILE N N 119.538 0.000 1 325 398 33 MET HA H 4.101 0.001 1 326 398 33 MET HB2 H 1.813 0.001 2 327 398 33 MET HB3 H 1.726 0.000 2 328 398 33 MET HG2 H 2.233 0.001 2 329 398 33 MET HG3 H 1.395 0.000 2 330 398 33 MET H H 8.189 0.000 1 331 398 33 MET CA C 52.525 0.057 1 332 398 33 MET CB C 30.129 0.000 1 333 398 33 MET CG C 29.330 0.000 1 334 398 33 MET N N 124.830 0.000 1 335 399 34 GLN HB2 H 1.730 0.003 2 336 399 34 GLN HB3 H 1.672 0.002 2 337 399 34 GLN HG2 H 2.026 0.000 2 338 399 34 GLN HG3 H 1.979 0.000 2 339 399 34 GLN H H 8.210 0.000 1 340 399 34 GLN CA C 52.770 0.002 1 341 399 34 GLN CB C 26.868 0.002 1 342 399 34 GLN CG C 31.094 0.000 1 343 399 34 GLN N N 123.353 0.000 1 344 400 35 LEU HA H 4.100 0.004 1 345 400 35 LEU HB2 H 1.398 0.306 1 346 400 35 LEU HB3 H 1.288 0.000 1 347 400 35 LEU HG H 1.343 0.002 1 348 400 35 LEU HD1 H 0.690 0.000 1 349 400 35 LEU HD2 H 0.630 0.000 1 350 400 35 LEU H H 8.226 0.000 1 351 400 35 LEU CA C 52.336 0.000 1 352 400 35 LEU CB C 39.819 0.000 1 353 400 35 LEU CG C 24.476 0.000 1 354 400 35 LEU CD1 C 22.396 0.000 2 355 400 35 LEU CD2 C 21.072 0.000 1 356 400 35 LEU N N 124.707 0.000 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $H $15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Smad3 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 178 1 GLU HA H 3.967 0.005 1 2 178 1 GLU HB2 H 1.961 0.118 2 3 178 1 GLU HB3 H 1.741 0.000 2 4 178 1 GLU HG2 H 2.058 0.000 2 5 178 1 GLU HG3 H 1.759 0.000 2 6 178 1 GLU H H 8.518 0.006 1 7 179 2 TPO H H 8.380 0.000 1 8 180 3 PRO HA H 4.574 0.006 1 9 180 3 PRO HB2 H 2.171 0.000 2 10 180 3 PRO HB3 H 1.374 0.000 2 11 180 3 PRO HG2 H 1.798 0.000 2 12 180 3 PRO HG3 H 1.756 0.000 2 13 180 3 PRO HD2 H 3.820 0.000 2 14 180 3 PRO HD3 H 3.530 0.000 2 15 181 4 PRO HA H 3.963 0.004 1 16 181 4 PRO HB2 H 1.110 0.010 2 17 181 4 PRO HB3 H 0.559 0.004 2 18 181 4 PRO HG2 H 1.442 0.000 2 19 181 4 PRO HG3 H 1.360 0.000 2 20 181 4 PRO HD2 H 3.034 0.000 2 21 181 4 PRO HD3 H 2.352 0.002 2 22 182 5 PRO HA H 4.585 0.005 1 23 182 5 PRO HB2 H 1.094 0.003 2 24 182 5 PRO HB3 H 0.738 0.000 2 25 182 5 PRO HG2 H 0.529 0.011 2 26 182 5 PRO HG3 H -0.328 0.000 2 27 182 5 PRO HD2 H 3.411 0.000 2 28 183 6 GLY H H 8.245 0.000 1 29 183 6 GLY HA2 H 3.650 0.000 2 30 184 7 TYR H H 8.690 0.000 1 31 184 7 TYR HA H 3.296 0.003 1 32 184 7 TYR HB2 H 2.457 0.001 2 33 184 7 TYR HB3 H 2.302 0.006 2 34 184 7 TYR HD2 H 6.456 0.000 3 35 184 7 TYR HE2 H 6.224 0.000 3 36 185 8 LEU H H 7.341 0.000 1 37 185 8 LEU HA H 4.014 0.000 1 38 185 8 LEU HB2 H 1.509 0.755 2 39 185 8 LEU HB3 H 0.900 0.253 2 40 185 8 LEU HG H 0.984 0.000 1 41 185 8 LEU HD1 H 0.739 0.208 1 42 185 8 LEU HD2 H 0.602 0.007 1 43 186 9 SER H H 8.067 0.002 1 44 186 9 SER HA H 3.759 0.000 1 45 186 9 SER HB2 H 3.645 0.000 2 46 186 9 SER HB3 H 3.477 0.098 2 47 187 10 GLU H H 8.252 0.000 1 48 187 10 GLU HA H 4.100 0.000 1 49 187 10 GLU HB2 H 1.593 0.000 2 50 187 10 GLU HB3 H 1.968 0.000 2 51 187 10 GLU HG2 H 2.137 0.002 2 52 187 10 GLU HG3 H 1.990 0.000 2 53 188 11 ASP H H 7.769 0.000 1 54 188 11 ASP HA H 4.128 0.002 1 55 188 11 ASP HB2 H 2.418 0.003 2 56 188 11 ASP HB3 H 2.289 0.009 2 stop_ save_