data_17529 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Third WW domain of human Nedd4L in complex with doubly phosphorylated human smad3 derived peptide. ; _BMRB_accession_number 17529 _BMRB_flat_file_name bmr17529.str _Entry_type original _Submission_date 2011-03-16 _Accession_date 2011-03-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Third WW domain of human Nedd4L (residues 476-515) in complex with doubly phosphorylated human smad3 derived peptide (residues 202-211).' 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" 276 "13C chemical shifts" 61 "15N chemical shifts" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-23 original author . stop_ _Original_release_date 2011-06-23 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 'Nedd4LW3/smad3 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NEDD4LWW3 $NEDD4LWW3 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_NEDD4LWW3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NEDD4LWW3 _Molecular_mass 4822.491 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; GAMEQSFLPPGWEMRIAPNG RPFFYDHNTKTTTWEDPRLK FPVH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 472 GLY 2 473 ALA 3 474 MET 4 475 GLU 5 476 GLN 6 477 SER 7 478 PHE 8 479 LEU 9 480 PRO 10 481 PRO 11 482 GLY 12 483 TRP 13 484 GLU 14 485 MET 15 486 ARG 16 487 ILE 17 488 ALA 18 489 PRO 19 490 ASN 20 491 GLY 21 492 ARG 22 493 PRO 23 494 PHE 24 495 PHE 25 496 TYR 26 497 ASP 27 498 HIS 28 499 ASN 29 500 THR 30 501 LYS 31 502 THR 32 503 THR 33 504 THR 34 505 TRP 35 506 GLU 36 507 ASP 37 508 PRO 38 509 ARG 39 510 LEU 40 511 LYS 41 512 PHE 42 513 PRO 43 514 VAL 44 515 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 25000 WW3 100.00 48 97.73 97.73 2.70e-23 PDB 1WR7 "Solution Structure Of The Third Ww Domain Of Nedd4-2" 81.82 41 97.22 97.22 9.29e-17 PDB 2LAJ "Third Ww Domain Of Human Nedd4l In Complex With Doubly Phosphorylated Human Smad3 Derived Peptide" 100.00 44 100.00 100.00 4.10e-24 PDB 2MPT "Ww3 Domain Of Nedd4l In Complex With Its Hect Domain Py Motif" 100.00 48 97.73 97.73 2.70e-23 GB EPY82706 "neural precursor cell expressed, developmentally down-regulated 4-like, E3 ubiquitin protein ligase isoform 1 [Camelus ferus]" 90.91 698 97.50 97.50 1.50e-18 stop_ save_ save_SMAD3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SMAD3 _Molecular_mass 1112.977 _Mol_thiol_state 'not present' _Details . _Residue_count 10 _Mol_residue_sequence AGXPNLXPNP loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 202 ALA 2 203 GLY 3 204 SEP 4 205 PRO 5 206 ASN 6 207 LEU 7 208 SEP 8 209 PRO 9 210 ASN 10 211 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common PHOSPHOSERINE _BMRB_code . _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Mar 31 10:24:37 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 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 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 OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NEDD4LWW3 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 $NEDD4LWW3 'recombinant technology' . Escherichia coli BL21 petM11 $SMAD3 'chemical synthesis' . Escherichia coli . none 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 $NEDD4LWW3 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 $NEDD4LWW3 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 $NEDD4LWW3 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 'ionic strength' 0.420 . M pH 7 . pH pressure 1 . atm temperature 285 . K 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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 NEDD4LWW3 _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 1 476 5 GLN H H 7.801 0.000 1 2 476 5 GLN HA H 4.088 0.000 1 3 476 5 GLN HB2 H 1.697 0.046 2 4 476 5 GLN HB3 H 1.754 0.062 2 5 476 5 GLN HG2 H 2.006 0.025 2 6 476 5 GLN HG3 H 1.678 0.004 2 7 476 5 GLN HE21 H 7.311 0.001 2 8 476 5 GLN HE22 H 6.806 0.131 2 9 477 6 SER H H 8.242 0.001 1 10 477 6 SER HA H 4.381 0.000 1 11 477 6 SER HB2 H 4.090 0.000 2 12 477 6 SER HB3 H 4.025 0.005 2 13 478 7 PHE H H 7.955 0.001 1 14 478 7 PHE HA H 4.442 0.000 1 15 478 7 PHE HB2 H 3.002 0.000 2 16 478 7 PHE HB3 H 2.797 0.000 2 17 478 7 PHE HD1 H 7.038 0.001 3 18 478 7 PHE HD2 H 7.038 0.001 3 19 478 7 PHE HE1 H 6.837 0.000 3 20 478 7 PHE HE2 H 6.837 0.000 3 21 478 7 PHE HZ H 7.085 0.000 1 22 479 8 LEU H H 8.329 0.000 1 23 479 8 LEU HA H 4.099 0.000 1 24 479 8 LEU HB2 H 1.606 0.000 2 25 479 8 LEU HB3 H 1.483 0.001 2 26 479 8 LEU HG H 1.227 0.000 1 27 480 9 PRO HA H 4.461 0.001 1 28 480 9 PRO HB2 H 2.210 0.003 2 29 480 9 PRO HB3 H 1.688 0.014 2 30 480 9 PRO HG2 H 1.503 0.003 2 31 480 9 PRO HG3 H 1.234 0.003 2 32 480 9 PRO HD2 H 3.174 0.000 2 33 480 9 PRO HD3 H 2.656 0.006 2 34 481 10 PRO HA H 4.194 0.000 1 35 481 10 PRO HB2 H 2.139 0.000 2 36 481 10 PRO HB3 H 1.920 0.000 2 37 481 10 PRO HG2 H 1.756 0.000 2 38 481 10 PRO HG3 H 1.711 0.000 2 39 481 10 PRO HD2 H 3.644 0.000 2 40 481 10 PRO HD3 H 3.369 0.000 2 41 481 10 PRO CA C 58.734 0.000 1 42 481 10 PRO CB C 25.920 0.000 1 43 482 11 GLY H H 8.635 0.000 1 44 482 11 GLY HA2 H 4.053 0.000 2 45 482 11 GLY HA3 H 4.179 0.000 2 46 482 11 GLY CA C 40.090 0.113 1 47 482 11 GLY N N 112.436 0.000 1 48 483 12 TRP H H 7.604 0.001 1 49 483 12 TRP HA H 5.416 0.003 1 50 483 12 TRP HB2 H 3.132 0.000 2 51 483 12 TRP HB3 H 2.805 0.000 2 52 483 12 TRP HD1 H 6.803 0.000 1 53 483 12 TRP HE1 H 10.020 0.000 1 54 483 12 TRP HE3 H 6.620 0.002 1 55 483 12 TRP HZ2 H 7.160 0.000 1 56 483 12 TRP HZ3 H 7.136 0.001 1 57 483 12 TRP HH2 H 6.870 0.000 1 58 483 12 TRP CA C 52.050 0.000 1 59 483 12 TRP CB C 26.254 0.052 1 60 483 12 TRP N N 118.901 0.000 1 61 484 13 GLU H H 9.355 0.001 1 62 484 13 GLU HA H 4.625 0.000 1 63 484 13 GLU HB2 H 2.014 0.007 2 64 484 13 GLU HB3 H 1.921 0.001 2 65 484 13 GLU HG2 H 2.155 0.003 2 66 484 13 GLU HG3 H 2.142 0.009 2 67 484 13 GLU CA C 49.419 0.000 1 68 484 13 GLU CB C 28.910 0.000 1 69 484 13 GLU N N 120.715 0.000 1 70 485 14 MET H H 8.918 0.001 1 71 485 14 MET HA H 4.548 0.000 1 72 485 14 MET HB2 H 1.743 0.003 2 73 485 14 MET HB3 H 1.607 0.004 2 74 485 14 MET HG2 H 1.893 0.010 2 75 485 14 MET HG3 H 1.822 0.004 2 76 485 14 MET CA C 49.484 0.000 1 77 485 14 MET CB C 29.231 0.000 1 78 486 15 ARG H H 8.280 0.000 1 79 486 15 ARG HA H 4.074 0.000 1 80 486 15 ARG HB2 H 2.371 0.000 2 81 486 15 ARG HB3 H -0.510 0.000 2 82 486 15 ARG HG2 H 1.238 0.001 2 83 486 15 ARG HG3 H 0.847 0.000 2 84 486 15 ARG HD2 H 1.105 0.000 2 85 486 15 ARG HD3 H 0.998 0.000 2 86 486 15 ARG HE H 7.958 0.000 1 87 486 15 ARG CA C 48.315 0.097 1 88 486 15 ARG CB C 27.892 0.011 1 89 486 15 ARG N N 127.065 0.000 1 90 487 16 ILE H H 7.868 0.000 1 91 487 16 ILE HA H 5.007 0.002 1 92 487 16 ILE HB H 1.495 0.000 1 93 487 16 ILE HG12 H 0.667 0.000 2 94 487 16 ILE HG13 H 1.098 0.000 2 95 487 16 ILE CA C 54.236 0.057 1 96 487 16 ILE CB C 31.975 0.045 1 97 487 16 ILE N N 118.424 0.000 1 98 488 17 ALA H H 8.647 0.000 1 99 488 17 ALA HA H 4.094 0.004 1 100 488 17 ALA CA C 46.304 0.000 1 101 488 17 ALA CB C 12.023 0.000 1 102 488 17 ALA N N 130.688 0.000 1 103 489 18 PRO HA H 4.248 0.000 1 104 489 18 PRO HB2 H 2.038 0.000 2 105 489 18 PRO HB3 H 1.686 0.223 2 106 489 18 PRO HG2 H 1.699 0.000 2 107 489 18 PRO HG3 H 1.639 0.000 2 108 489 18 PRO HD2 H 3.587 0.003 2 109 489 18 PRO HD3 H 3.354 0.000 2 110 489 18 PRO CA C 60.176 0.000 1 111 489 18 PRO CB C 25.737 0.000 1 112 490 19 ASN H H 7.295 0.000 1 113 490 19 ASN HA H 4.409 0.000 1 114 490 19 ASN HB2 H 3.035 0.000 2 115 490 19 ASN HB3 H 2.638 0.000 2 116 490 19 ASN HD21 H 7.335 0.000 2 117 490 19 ASN HD22 H 5.906 0.003 2 118 490 19 ASN CA C 47.241 0.011 1 119 490 19 ASN CB C 31.665 0.046 1 120 490 19 ASN N N 111.491 0.000 1 121 491 20 GLY H H 8.371 0.000 1 122 491 20 GLY HA2 H 3.302 0.000 2 123 491 20 GLY HA3 H 4.063 0.000 2 124 491 20 GLY CA C 39.511 0.002 1 125 491 20 GLY N N 108.623 0.000 1 126 492 21 ARG H H 7.477 0.000 1 127 492 21 ARG HA H 4.518 0.000 1 128 492 21 ARG HB2 H 1.831 0.006 2 129 492 21 ARG HB3 H 1.633 0.000 2 130 492 21 ARG HG2 H 1.541 0.004 2 131 492 21 ARG HG3 H 1.375 0.000 2 132 492 21 ARG HD2 H 2.554 0.004 2 133 492 21 ARG HD3 H 2.060 0.000 2 134 492 21 ARG HE H 6.753 0.001 1 135 492 21 ARG CA C 48.722 0.000 1 136 492 21 ARG CB C 25.583 0.000 1 137 492 21 ARG N N 122.915 0.000 1 138 493 22 PRO HA H 4.182 0.003 1 139 493 22 PRO HB2 H 1.553 0.000 2 140 493 22 PRO HB3 H 1.497 0.000 2 141 493 22 PRO HG2 H 1.252 0.017 2 142 493 22 PRO HG3 H 1.829 0.000 2 143 493 22 PRO HD2 H 3.919 0.004 2 144 493 22 PRO HD3 H 3.630 0.043 2 145 493 22 PRO CA C 56.959 0.000 1 146 493 22 PRO CB C 26.847 0.000 1 147 494 23 PHE H H 8.636 0.003 1 148 494 23 PHE HA H 4.581 0.005 1 149 494 23 PHE HB2 H 2.624 0.002 2 150 494 23 PHE HB3 H 2.273 0.007 2 151 494 23 PHE HD1 H 6.680 0.000 3 152 494 23 PHE HD2 H 6.680 0.000 3 153 494 23 PHE HE1 H 6.872 0.001 3 154 494 23 PHE HE2 H 6.872 0.001 3 155 494 23 PHE HZ H 7.056 0.000 1 156 494 23 PHE CA C 50.319 0.000 1 157 494 23 PHE CB C 34.413 0.078 1 158 494 23 PHE N N 117.409 0.000 1 159 495 24 PHE H H 8.794 0.000 1 160 495 24 PHE HA H 5.167 0.002 1 161 495 24 PHE HB2 H 3.014 0.031 2 162 495 24 PHE HB3 H 2.927 0.003 2 163 495 24 PHE HD1 H 6.840 0.002 3 164 495 24 PHE HD2 H 6.840 0.002 3 165 495 24 PHE HE1 H 6.564 0.000 3 166 495 24 PHE HE2 H 6.564 0.000 3 167 495 24 PHE HZ H 6.795 0.008 1 168 495 24 PHE CA C 51.973 0.000 1 169 495 24 PHE CB C 36.728 0.079 1 170 495 24 PHE N N 117.038 0.000 1 171 496 25 TYR H H 9.086 0.000 1 172 496 25 TYR HA H 4.971 0.000 1 173 496 25 TYR HB2 H 2.279 0.000 2 174 496 25 TYR HB3 H 2.261 0.000 2 175 496 25 TYR HD1 H 6.213 0.000 3 176 496 25 TYR HD2 H 6.213 0.000 3 177 496 25 TYR HE1 H 5.846 0.003 3 178 496 25 TYR HE2 H 5.846 0.003 3 179 496 25 TYR CA C 50.967 0.000 1 180 496 25 TYR CB C 36.033 0.075 1 181 496 25 TYR N N 123.399 0.000 1 182 497 26 ASP H H 7.535 0.000 1 183 497 26 ASP HA H 3.527 0.000 1 184 497 26 ASP HB2 H 1.422 0.000 2 185 497 26 ASP HB3 H -0.362 0.000 2 186 497 26 ASP CA C 45.627 0.000 1 187 497 26 ASP CB C 38.146 5.345 1 188 497 26 ASP N N 125.640 0.000 1 189 498 27 HIS H H 8.678 0.000 1 190 498 27 HIS HA H 3.603 0.000 1 191 498 27 HIS HB2 H 2.998 0.000 2 192 498 27 HIS HB3 H 2.815 0.000 2 193 498 27 HIS HD2 H 6.208 0.000 1 194 498 27 HIS HE1 H 6.910 0.000 1 195 498 27 HIS CA C 53.714 0.116 1 196 498 27 HIS CB C 24.925 0.116 1 197 498 27 HIS N N 123.495 0.000 1 198 499 28 ASN H H 7.914 0.000 1 199 499 28 ASN HA H 4.205 0.003 1 200 499 28 ASN HB2 H 2.883 0.006 2 201 499 28 ASN HB3 H 2.491 0.005 2 202 499 28 ASN HD21 H 7.869 0.009 2 203 499 28 ASN HD22 H 6.881 0.096 2 204 499 28 ASN CA C 50.851 0.038 1 205 499 28 ASN CB C 32.974 0.038 1 206 499 28 ASN N N 115.210 0.000 1 207 500 29 THR H H 6.324 0.000 1 208 500 29 THR HA H 4.025 0.000 1 209 500 29 THR CA C 55.842 0.000 1 210 500 29 THR CB C 65.438 0.000 1 211 500 29 THR N N 104.680 0.000 1 212 501 30 LYS H H 7.801 0.001 1 213 501 30 LYS HA H 3.343 0.000 1 214 501 30 LYS HB2 H 1.931 0.000 2 215 501 30 LYS HB3 H 1.673 0.000 2 216 501 30 LYS HG2 H 1.393 0.000 2 217 501 30 LYS HG3 H 1.066 0.000 2 218 501 30 LYS HD2 H 1.008 0.003 2 219 501 30 LYS HE2 H 2.758 0.000 2 220 502 31 THR H H 6.610 0.006 1 221 502 31 THR HA H 4.253 0.000 1 222 502 31 THR HB H 3.639 0.000 1 223 503 32 THR H H 8.117 0.000 1 224 503 32 THR HA H 5.218 0.001 1 225 503 32 THR HB H 3.688 0.000 1 226 503 32 THR CA C 54.913 0.000 1 227 503 32 THR CB C 65.516 0.000 1 228 504 33 THR H H 9.048 0.000 1 229 504 33 THR HA H 4.640 0.000 1 230 504 33 THR HB H 4.152 0.000 1 231 504 33 THR CA C 57.545 0.001 1 232 504 33 THR CB C 64.200 0.000 1 233 505 34 TRP H H 8.651 0.000 1 234 505 34 TRP HA H 4.905 0.001 1 235 505 34 TRP HB2 H 3.499 0.000 2 236 505 34 TRP HB3 H 2.972 0.000 2 237 505 34 TRP HD1 H 7.161 0.000 1 238 505 34 TRP HE1 H 9.911 0.000 1 239 505 34 TRP HE3 H 8.007 0.000 1 240 505 34 TRP HZ2 H 7.067 0.000 1 241 505 34 TRP HZ3 H 6.795 0.000 1 242 505 34 TRP HH2 H 6.744 0.000 1 243 505 34 TRP CA C 53.003 0.130 1 244 505 34 TRP CB C 25.082 0.000 1 245 506 35 GLU H H 8.419 0.000 1 246 506 35 GLU HA H 4.063 0.000 1 247 506 35 GLU HB2 H 1.905 0.000 2 248 506 35 GLU HB3 H 1.669 0.000 2 249 506 35 GLU HG2 H 2.019 0.000 2 250 506 35 GLU HG3 H 2.212 0.000 2 251 506 35 GLU CA C 50.654 0.039 1 252 506 35 GLU CB C 24.264 0.038 1 253 506 35 GLU N N 120.967 0.000 1 254 507 36 ASP H H 7.941 0.000 1 255 507 36 ASP HA H 2.171 0.116 1 256 507 36 ASP HB2 H 2.408 0.000 2 257 507 36 ASP HB3 H 2.338 0.000 2 258 507 36 ASP CA C 45.399 0.000 1 259 507 36 ASP CB C 35.902 0.000 1 260 507 36 ASP N N 125.451 0.000 1 261 508 37 PRO HA H 3.683 0.000 1 262 508 37 PRO HB2 H 0.421 0.005 2 263 508 37 PRO HB3 H 0.482 0.019 2 264 508 37 PRO HG2 H 0.601 0.000 2 265 508 37 PRO HG3 H 0.174 0.004 2 266 508 37 PRO HD2 H 2.611 0.000 2 267 508 37 PRO HD3 H 2.408 0.039 2 268 508 37 PRO CA C 58.010 0.000 1 269 508 37 PRO CB C 24.381 0.000 1 270 509 38 ARG H H 7.061 0.000 1 271 509 38 ARG HA H 3.898 0.000 1 272 509 38 ARG HB2 H 1.361 0.044 2 273 509 38 ARG HB3 H 1.211 0.002 2 274 509 38 ARG HG2 H 0.687 0.006 2 275 509 38 ARG HG3 H 0.535 0.005 2 276 509 38 ARG HD2 H 2.387 0.001 2 277 509 38 ARG HD3 H 2.099 0.002 2 278 509 38 ARG HE H 8.071 0.000 1 279 509 38 ARG CA C 52.327 0.077 1 280 509 38 ARG CB C 23.564 0.039 1 281 510 39 LEU H H 7.029 0.000 1 282 510 39 LEU HA H 3.522 0.001 1 283 510 39 LEU HB2 H 1.199 0.000 2 284 510 39 LEU HG H 1.024 0.000 1 285 510 39 LEU CA C 49.759 0.000 1 286 510 39 LEU CB C 35.357 0.000 1 287 510 39 LEU N N 117.237 0.000 1 288 511 40 LYS H H 7.003 0.000 1 289 511 40 LYS HA H 4.042 0.000 1 290 511 40 LYS HB2 H 1.231 0.000 2 291 511 40 LYS HB3 H 1.279 0.000 2 292 511 40 LYS HG2 H 1.526 0.000 2 293 511 40 LYS HD2 H 0.959 0.000 2 294 511 40 LYS HD3 H 1.041 0.008 2 295 511 40 LYS HE2 H 2.640 0.000 2 296 511 40 LYS CA C 53.142 0.001 1 297 511 40 LYS CB C 27.310 0.000 1 298 511 40 LYS N N 118.363 0.000 1 299 512 41 PHE H H 7.640 0.000 1 300 512 41 PHE HA H 4.373 0.040 1 301 512 41 PHE HB2 H 2.889 0.000 2 302 512 41 PHE HB3 H 2.613 0.000 2 303 512 41 PHE HD1 H 7.010 0.001 3 304 512 41 PHE HD2 H 7.010 0.001 3 305 512 41 PHE HE1 H 7.064 0.004 3 306 512 41 PHE HE2 H 7.064 0.004 3 307 512 41 PHE HZ H 6.850 0.000 1 308 512 41 PHE CA C 49.412 0.004 1 309 512 41 PHE N N 120.502 0.000 1 310 513 42 PRO HA H 4.195 0.000 1 311 513 42 PRO HB2 H 1.982 0.000 2 312 513 42 PRO HB3 H 1.710 0.000 2 313 513 42 PRO HG2 H 1.577 0.000 2 314 513 42 PRO HD2 H 3.404 0.001 2 315 513 42 PRO HD3 H 3.284 0.002 2 316 514 43 VAL H H 7.900 0.001 1 317 514 43 VAL HA H 3.966 0.000 1 318 514 43 VAL HB H 1.195 0.000 1 319 514 43 VAL CA C 56.742 0.000 1 320 514 43 VAL CB C 26.699 0.000 1 321 515 44 HIS H H 7.707 0.000 1 322 515 44 HIS HA H 4.256 0.000 1 323 515 44 HIS HB2 H 2.703 0.000 2 324 515 44 HIS HB3 H 2.570 0.000 2 325 515 44 HIS HD1 H 6.525 0.001 1 326 515 44 HIS HD2 H 6.524 0.000 1 327 515 44 HIS HE1 H 6.968 0.005 1 328 515 44 HIS CA C 51.256 0.000 1 329 515 44 HIS CB C 25.011 0.000 1 330 515 44 HIS N N 126.803 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 1 202 1 ALA HA H 4.064 0.000 1 2 202 1 ALA H H 8.193 0.000 1 3 203 2 GLY H H 8.229 0.002 1 4 204 3 SEP H H 7.986 0.002 1 5 204 3 SEP HA H 4.515 0.001 1 6 204 3 SEP HB2 H 3.641 0.009 1 7 204 3 SEP HB3 H 3.601 0.001 1 8 205 4 PRO HA H 4.207 0.003 1 9 206 5 ASN H H 8.329 0.000 1 10 206 5 ASN HA H 4.425 0.000 1 11 206 5 ASN HB2 H 2.574 0.000 2 12 206 5 ASN HB3 H 2.467 0.000 2 13 206 5 ASN HD21 H 7.475 0.002 2 14 206 5 ASN HD22 H 6.872 0.000 2 15 207 6 LEU H H 8.113 0.003 1 16 207 6 LEU HA H 4.151 0.004 1 17 207 6 LEU HB2 H 1.359 0.010 2 18 208 7 SEP H H 8.407 0.000 1 19 208 7 SEP HA H 4.537 0.001 1 20 208 7 SEP HB2 H 3.807 0.002 2 21 208 7 SEP HB3 H 3.774 0.002 2 22 209 8 PRO HA H 4.158 0.000 1 23 209 8 PRO HB2 H 2.028 0.000 2 24 209 8 PRO HB3 H 1.768 0.001 2 25 209 8 PRO HG2 H 1.655 0.002 2 26 210 9 ASN H H 8.291 0.000 1 27 210 9 ASN HA H 4.409 0.000 1 28 210 9 ASN HB2 H 2.558 0.000 2 29 210 9 ASN HB3 H 2.490 0.000 2 stop_ save_