data_6459 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignment for Itch E3 WW3 domain ; _BMRB_accession_number 6459 _BMRB_flat_file_name bmr6459.str _Entry_type original _Submission_date 2005-01-14 _Accession_date 2005-01-14 _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 Shaw Alison Z. . 2 Martin-Malpartida Pau . . 3 Morales Begonya . . 4 Yraola Francesc . . 5 Royo Miriam . . 6 Macias Maria J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 344 "13C chemical shifts" 118 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-09-22 original author . stop_ _Original_release_date 2005-09-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Phosphorylation of either Ser16 or Thr30 does not disrupt the structure of the Itch E3 ubiquitin ligase third WW domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15971201 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shaw Alison Z. . 2 Martin-Malpartida Pau . . 3 Morales Begonya . . 4 Yraola Francesc . . 5 Royo Miriam . . 6 Macias Maria J. . stop_ _Journal_abbreviation Proteins _Journal_volume 60 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 558 _Page_last 560 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_WW3 _Saveframe_category molecular_system _Mol_system_name 'Itch WW3 domain' _Abbreviation_common 'Itch WW3 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'WW 3 domain' $WW3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'Ubiquitin ligase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_WW3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'WW 3 domain' _Abbreviation_common 'WW 3 domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; GAMGPLPPGWEKRTDSNGRV YFVNHNTRITQWEDPRS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 PRO 6 LEU 7 PRO 8 PRO 9 GLY 10 TRP 11 GLU 12 LYS 13 ARG 14 THR 15 ASP 16 SER 17 ASN 18 GLY 19 ARG 20 VAL 21 TYR 22 PHE 23 VAL 24 ASN 25 HIS 26 ASN 27 THR 28 ARG 29 ILE 30 THR 31 GLN 32 TRP 33 GLU 34 ASP 35 PRO 36 ARG 37 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 15153 WW3 100.00 37 100.00 100.00 1.50e-18 BMRB 15159 PhosphoI3 100.00 37 97.30 97.30 9.22e-18 PDB 1YIU "Itch E3 Ubiquitin Ligase Ww3 Domain" 100.00 37 100.00 100.00 1.50e-18 PDB 2JO9 "Mouse Itch 3rd Ww Domain Complex With The Epstein-Barr Virus Latent Membrane Protein 2a Derived Peptide Eeppppyed" 100.00 37 100.00 100.00 1.50e-18 PDB 2JOC "Mouse Itch 3rd Domain Phosphorylated In T30" 100.00 37 97.30 97.30 9.22e-18 PDB 4ROF "Crystal Structure Of Ww3 Domain Of Itch In Complex With Txnip Peptide" 94.59 47 97.14 100.00 9.52e-17 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $WW3 Mouse 10090 Eukaryota Metazoa Mus musculus 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 $WW3 'recombinant technology' 'E. coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_unlabeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WW3 1 mM . NaCl 100 mM . Na2HPO4 50 mM . stop_ save_ save_15N_labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WW3 1 mM [U-15N] NaCl 100 mM . Na2HPO4 50 mM . stop_ save_ save_13C_15N_labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WW3 1 mM '[U-13C; U-15N]' NaCl 100 mM . Na2HPO4 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Bruenger AT' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task acquisition stop_ _Details . save_ save_xeasy _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels, C.' . . stop_ loop_ _Task assignment stop_ _Details . save_ save_nmrpipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_aria _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Nilges, M.' . . stop_ loop_ _Task assignment stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_800MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N-HSQC _Sample_label $15N_labeled save_ save_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $13C_15N_labeled save_ save_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $13C_15N_labeled save_ save_15N_edited_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 15N_edited_TOCSY _Sample_label $15N_labeled save_ save_15N_edited_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 15N_edited_NOESY _Sample_label $15N_labeled save_ save_13C_edited_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 13C_edited_NOESY _Sample_label $13C_15N_labeled save_ save_13C_edited_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 13C_edited_TOCSY _Sample_label $13C_15N_labeled save_ save_(H)CC(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH _Sample_label $13C_15N_labeled save_ save_H(CC)(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)(CO)NH _Sample_label $13C_15N_labeled save_ save_1H15N-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCANH _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N_edited_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 15N_edited_TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N_edited_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 15N_edited_NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C_edited_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 13C_edited_NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C_edited_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 13C_edited_TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_(H)CC(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_H(CC)(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH temperature 285 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_Carbon _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 13C_edited_NOESY stop_ loop_ _Sample_label $13C_15N_labeled stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'WW 3 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 . 1 GLY CA C 40.956 0.000 1 2 . 1 GLY HA2 H 3.604 0.002 2 3 . 2 ALA CA C 50.369 0.000 1 4 . 2 ALA HA H 4.083 0.000 1 5 . 2 ALA HB H 1.098 0.000 1 6 . 2 ALA CB C 16.773 0.000 1 7 . 3 MET CA C 52.827 0.000 1 8 . 3 MET HA H 4.374 0.001 1 9 . 3 MET CB C 31.800 0.000 1 10 . 3 MET HB2 H 1.859 0.000 1 11 . 3 MET HB3 H 1.759 0.000 1 12 . 3 MET CG C 29.900 0.000 1 13 . 3 MET HG2 H 2.391 0.000 1 14 . 3 MET HG3 H 2.310 0.000 1 15 . 4 GLY CA C 42.556 0.000 1 16 . 4 GLY HA2 H 3.889 0.003 2 17 . 5 PRO CD C 47.511 0.000 1 18 . 5 PRO CA C 60.221 0.000 1 19 . 5 PRO HA H 4.284 0.000 1 20 . 5 PRO CB C 29.786 0.000 1 21 . 5 PRO HB2 H 2.084 0.000 1 22 . 5 PRO HB3 H 1.718 0.001 1 23 . 5 PRO CG C 24.686 0.000 1 24 . 5 PRO HG2 H 1.804 0.001 1 25 . 5 PRO HG3 H 1.745 0.000 1 26 . 5 PRO HD2 H 3.390 0.002 2 27 . 6 LEU CA C 51.915 0.000 1 28 . 6 LEU HA H 3.971 0.004 1 29 . 6 LEU CB C 39.253 0.000 1 30 . 6 LEU HB2 H 1.610 0.001 1 31 . 6 LEU HB3 H 1.232 0.003 1 32 . 6 LEU CG C 24.389 0.000 1 33 . 6 LEU HG H 0.863 0.000 1 34 . 6 LEU CD1 C 21.911 0.000 2 35 . 6 LEU HD1 H 0.607 0.000 2 36 . 7 PRO CD C 48.061 0.000 1 37 . 7 PRO CA C 59.897 0.000 1 38 . 7 PRO HA H 4.617 0.000 1 39 . 7 PRO CB C 27.692 0.000 1 40 . 7 PRO HB2 H 2.454 0.007 1 41 . 7 PRO HB3 H 1.866 0.000 1 42 . 7 PRO CG C 25.765 0.000 1 43 . 7 PRO HG2 H 1.748 0.000 1 44 . 7 PRO HG3 H 1.547 0.010 1 45 . 7 PRO HD2 H 3.355 0.014 1 46 . 7 PRO HD3 H 2.830 0.011 1 47 . 8 PRO CD C 49.162 0.000 1 48 . 8 PRO CA C 62.318 0.000 1 49 . 8 PRO HA H 4.167 0.004 1 50 . 8 PRO CB C 29.974 0.000 1 51 . 8 PRO HB2 H 2.164 0.012 1 52 . 8 PRO HB3 H 1.715 0.000 1 53 . 8 PRO CG C 25.765 0.000 1 54 . 8 PRO HG2 H 1.938 0.000 1 55 . 8 PRO HG3 H 1.856 0.000 1 56 . 8 PRO HD2 H 3.720 0.001 1 57 . 8 PRO HD3 H 3.432 0.000 1 58 . 9 GLY CA C 42.894 0.000 1 59 . 9 GLY HA2 H 3.973 0.000 1 60 . 9 GLY HA3 H 3.293 0.000 1 61 . 10 TRP CA C 55.109 0.000 1 62 . 10 TRP HA H 5.159 0.001 1 63 . 10 TRP CB C 29.887 0.000 1 64 . 10 TRP HB2 H 3.111 0.003 1 65 . 10 TRP HB3 H 2.790 0.003 1 66 . 10 TRP CD1 C 126.035 0.000 1 67 . 10 TRP CE3 C 118.964 0.000 1 68 . 10 TRP HD1 H 6.851 0.016 1 69 . 10 TRP HE3 H 7.202 0.009 1 70 . 10 TRP CZ3 C 120.732 0.000 1 71 . 10 TRP CZ2 C 113.669 0.000 1 72 . 10 TRP HZ3 H 6.661 0.000 1 73 . 10 TRP CH2 C 124.267 0.000 1 74 . 10 TRP HZ2 H 7.289 0.000 1 75 . 10 TRP HH2 H 6.852 0.004 1 76 . 11 GLU CA C 52.924 0.000 1 77 . 11 GLU HA H 4.496 0.002 1 78 . 11 GLU CB C 32.371 0.000 1 79 . 11 GLU HB2 H 1.819 0.011 2 80 . 11 GLU CG C 33.831 0.000 1 81 . 11 GLU HG2 H 2.156 0.007 1 82 . 11 GLU HG3 H 2.011 0.000 1 83 . 12 LYS CA C 53.667 0.000 1 84 . 12 LYS HA H 4.260 0.007 1 85 . 12 LYS CB C 32.003 0.000 1 86 . 12 LYS HB2 H 1.527 0.000 1 87 . 12 LYS HB3 H 1.361 0.000 1 88 . 12 LYS CG C 22.136 0.000 1 89 . 12 LYS HG2 H 0.759 0.000 1 90 . 12 LYS HG3 H 0.689 0.000 1 91 . 12 LYS CD C 27.692 0.000 1 92 . 12 LYS HD2 H 1.467 0.005 1 93 . 12 LYS HD3 H 1.375 0.000 1 94 . 12 LYS CE C 39.528 0.000 1 95 . 12 LYS HE2 H 2.668 0.003 2 96 . 13 ARG CA C 51.937 0.000 1 97 . 13 ARG HA H 4.235 0.001 1 98 . 13 ARG CB C 31.867 0.000 1 99 . 13 ARG HB2 H 1.148 0.000 1 100 . 13 ARG HB3 H -0.215 0.000 1 101 . 13 ARG CG C 26.040 0.000 1 102 . 13 ARG HG2 H 1.096 0.002 1 103 . 13 ARG HG3 H 0.910 0.016 1 104 . 13 ARG CD C 40.796 0.000 1 105 . 13 ARG HD2 H 2.850 0.000 1 106 . 13 ARG HD3 H 2.757 0.000 1 107 . 14 THR CA C 58.598 0.000 1 108 . 14 THR HA H 4.905 0.003 1 109 . 14 THR CB C 68.500 0.000 1 110 . 14 THR HB H 3.628 0.000 1 111 . 14 THR HG2 H 0.958 0.001 1 112 . 14 THR CG2 C 19.212 0.000 1 113 . 15 ASP CA C 50.012 0.000 1 114 . 15 ASP HA H 4.764 0.001 1 115 . 15 ASP CB C 39.277 0.000 1 116 . 15 ASP HB2 H 3.311 0.001 1 117 . 15 ASP HB3 H 2.661 0.000 1 118 . 16 SER CA C 58.796 0.000 1 119 . 16 SER HA H 4.034 0.001 1 120 . 16 SER CB C 60.998 0.000 1 121 . 16 SER HB2 H 3.807 0.000 1 122 . 16 SER HB3 H 3.738 0.000 1 123 . 17 ASN CA C 50.601 0.000 1 124 . 17 ASN HA H 4.763 0.001 1 125 . 17 ASN CB C 37.601 0.000 1 126 . 17 ASN HB2 H 2.793 0.002 1 127 . 17 ASN HB3 H 2.627 0.000 1 128 . 18 GLY CA C 43.291 0.000 1 129 . 18 GLY HA2 H 4.030 0.001 1 130 . 18 GLY HA3 H 3.385 0.001 1 131 . 19 ARG CA C 54.328 0.001 1 132 . 19 ARG HA H 4.236 0.000 1 133 . 19 ARG CB C 28.695 0.000 1 134 . 19 ARG HB2 H 1.886 0.000 1 135 . 19 ARG HB3 H 1.733 0.000 1 136 . 19 ARG CG C 25.400 0.000 1 137 . 19 ARG HG2 H 1.531 0.009 1 138 . 19 ARG HG3 H 1.466 0.024 1 139 . 19 ARG CD C 41.318 0.000 1 140 . 19 ARG HD2 H 2.651 0.000 1 141 . 19 ARG HD3 H 2.541 0.000 1 142 . 20 VAL CA C 59.727 0.000 1 143 . 20 VAL HA H 4.500 0.003 1 144 . 20 VAL CB C 30.720 0.000 1 145 . 20 VAL HB H 1.714 0.003 2 146 . 20 VAL HG1 H 0.799 0.001 1 147 . 20 VAL HG2 H 0.494 0.015 1 148 . 20 VAL CG1 C 19.997 0.000 2 149 . 21 TYR CA C 53.830 0.000 1 150 . 21 TYR HA H 4.619 0.001 1 151 . 21 TYR CB C 37.317 0.000 1 152 . 21 TYR HB2 H 2.585 0.012 1 153 . 21 TYR HB3 H 2.151 0.009 1 154 . 21 TYR CD1 C 133.107 0.000 1 155 . 21 TYR CE1 C 116.017 0.000 1 156 . 21 TYR HE1 H 6.116 0.007 3 157 . 21 TYR HD1 H 6.602 0.008 3 158 . 22 PHE CA C 54.596 0.000 1 159 . 22 PHE HA H 5.282 0.006 1 160 . 22 PHE CB C 40.780 0.000 1 161 . 22 PHE HB2 H 2.906 0.001 1 162 . 22 PHE HB3 H 2.607 0.000 1 163 . 22 PHE CD1 C 131.929 0.000 3 164 . 22 PHE CE1 C 128.983 0.000 3 165 . 22 PHE CZ C 128.983 0.000 1 166 . 22 PHE HZ H 7.064 0.001 1 167 . 22 PHE HD1 H 6.740 0.012 3 168 . 22 PHE HE1 H 7.004 0.019 3 169 . 23 VAL CA C 57.140 0.000 1 170 . 23 VAL HA H 4.970 0.001 1 171 . 23 VAL CB C 33.516 0.000 1 172 . 23 VAL HB H 1.607 0.001 1 173 . 23 VAL HG1 H 0.550 0.016 2 174 . 23 VAL HG2 H 0.432 0.000 2 175 . 23 VAL CG1 C 18.864 0.000 1 176 . 23 VAL CG2 C 17.645 0.000 1 177 . 24 ASN CA C 48.662 0.000 1 178 . 24 ASN HA H 4.176 0.000 1 179 . 24 ASN CB C 35.319 0.000 1 180 . 24 ASN HB2 H 2.048 0.001 1 181 . 24 ASN HB3 H -0.584 0.022 1 182 . 25 HIS CA C 55.549 0.000 1 183 . 25 HIS HA H 4.092 0.007 1 184 . 25 HIS CB C 26.553 0.000 1 185 . 25 HIS HB2 H 2.937 0.000 2 186 . 25 HIS HD2 H 6.928 0.007 1 187 . 26 ASN CA C 53.238 0.000 1 188 . 26 ASN HA H 4.422 0.006 1 189 . 26 ASN CB C 36.013 0.000 1 190 . 26 ASN HB2 H 2.782 0.001 1 191 . 26 ASN HB3 H 2.581 0.000 1 192 . 27 THR CA C 59.622 0.000 1 193 . 27 THR HA H 3.979 0.021 1 194 . 27 THR CB C 67.054 0.000 1 195 . 27 THR HB H 4.030 0.000 1 196 . 27 THR HG2 H 0.805 0.002 1 197 . 27 THR CG2 C 19.299 0.000 1 198 . 28 ARG CA C 55.454 0.000 1 199 . 28 ARG HA H 3.582 0.000 1 200 . 28 ARG CB C 24.114 0.000 1 201 . 28 ARG HB2 H 1.902 0.000 1 202 . 28 ARG HB3 H 1.727 0.000 1 203 . 28 ARG CG C 25.739 0.000 1 204 . 28 ARG HG2 H 1.248 0.000 2 205 . 28 ARG CD C 40.883 0.000 1 206 . 28 ARG HD2 H 2.955 0.000 1 207 . 28 ARG HD3 H 2.898 0.000 1 208 . 29 ILE CA C 58.081 0.000 1 209 . 29 ILE HA H 4.120 0.001 1 210 . 29 ILE CB C 37.368 0.000 1 211 . 29 ILE HB H 1.390 0.000 1 212 . 29 ILE HG2 H 0.778 0.013 1 213 . 29 ILE CG2 C 15.905 0.000 1 214 . 29 ILE CG1 C 24.869 0.000 1 215 . 29 ILE HG12 H 1.190 0.000 1 216 . 29 ILE HG13 H 0.964 0.000 1 217 . 29 ILE HD1 H 0.650 0.001 1 218 . 29 ILE CD1 C 9.900 0.000 1 219 . 30 THR CA C 58.796 0.000 1 220 . 30 THR HA H 5.161 0.007 1 221 . 30 THR CB C 68.700 0.000 1 222 . 30 THR HB H 3.637 0.000 1 223 . 30 THR HG2 H 0.789 0.006 1 224 . 30 THR CG2 C 19.212 0.000 1 225 . 31 GLN CA C 51.980 0.000 1 226 . 31 GLN HA H 4.728 0.000 1 227 . 31 GLN CB C 30.169 0.000 1 228 . 31 GLN HB2 H 2.142 0.009 1 229 . 31 GLN HB3 H 2.084 0.000 1 230 . 31 GLN HG2 H 2.455 0.008 2 231 . 32 TRP CA C 56.264 0.000 1 232 . 32 TRP HA H 4.782 0.000 1 233 . 32 TRP CB C 28.066 0.000 1 234 . 32 TRP HB2 H 3.393 0.000 1 235 . 32 TRP HB3 H 2.924 0.006 1 236 . 32 TRP CD1 C 126.624 0.000 1 237 . 32 TRP CE3 C 120.732 0.000 1 238 . 32 TRP HD1 H 7.249 0.000 1 239 . 32 TRP HE3 H 7.945 0.007 1 240 . 32 TRP CZ3 C 120.731 0.000 1 241 . 32 TRP CZ2 C 112.481 0.000 1 242 . 32 TRP HZ3 H 6.699 0.001 1 243 . 32 TRP CH2 C 123.088 0.000 1 244 . 32 TRP HZ2 H 7.115 0.001 1 245 . 32 TRP HH2 H 6.977 0.000 1 246 . 33 GLU CA C 55.054 0.000 1 247 . 33 GLU HA H 4.019 0.000 1 248 . 33 GLU CB C 27.300 0.000 1 249 . 33 GLU HB2 H 1.703 0.001 1 250 . 33 GLU HB3 H 1.530 0.001 1 251 . 33 GLU CG C 34.181 0.000 1 252 . 33 GLU HG2 H 2.169 0.001 1 253 . 33 GLU HG3 H 1.974 0.000 1 254 . 34 ASP CA C 49.162 0.000 1 255 . 34 ASP HA H 2.694 0.012 1 256 . 34 ASP CB C 39.803 0.000 1 257 . 34 ASP HB2 H 2.426 0.001 1 258 . 34 ASP HB3 H 2.010 0.000 1 259 . 35 PRO CD C 47.224 0.000 1 260 . 35 PRO CA C 60.700 0.000 1 261 . 35 PRO HA H 3.712 0.000 1 262 . 35 PRO CB C 28.469 0.000 1 263 . 35 PRO HB2 H 0.550 0.001 1 264 . 35 PRO HB3 H 0.287 0.009 1 265 . 35 PRO CG C 24.390 0.000 1 266 . 35 PRO HG2 H 0.282 0.000 1 267 . 35 PRO HG3 H 0.071 0.000 1 268 . 35 PRO HD2 H 2.216 0.000 1 269 . 35 PRO HD3 H 2.041 0.000 1 270 . 36 ARG CA C 54.248 0.000 1 271 . 36 ARG HA H 3.798 0.000 1 272 . 36 ARG CB C 28.111 0.000 1 273 . 36 ARG HB2 H 1.632 0.000 1 274 . 36 ARG HB3 H 1.389 0.000 1 275 . 36 ARG CG C 24.600 0.000 1 276 . 36 ARG HG2 H 1.537 0.001 1 277 . 36 ARG HG3 H 0.972 0.000 1 278 . 36 ARG CD C 41.057 0.000 1 279 . 36 ARG HD2 H 2.651 0.000 1 280 . 36 ARG HD3 H 2.610 0.000 1 281 . 37 SER CA C 58.521 0.000 1 282 . 37 SER HA H 3.881 0.000 1 283 . 37 SER CB C 62.925 0.000 1 284 . 37 SER HB2 H 3.569 0.000 2 stop_ save_ save_Nitrogen _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 15N_edited_NOESY stop_ loop_ _Sample_label $15N_labeled stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'WW 3 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 . 1 GLY HA2 H 3.638 0.000 2 2 . 2 ALA N N 123.520 0.000 1 3 . 2 ALA H H 8.410 0.000 1 4 . 2 ALA HA H 4.098 0.000 1 5 . 2 ALA HB H 1.115 0.017 1 6 . 3 MET N N 119.153 0.000 1 7 . 3 MET H H 8.317 0.000 1 8 . 3 MET HA H 4.380 0.007 1 9 . 3 MET HB2 H 1.817 0.020 2 10 . 3 MET HG2 H 2.362 0.000 2 11 . 4 GLY N N 109.815 0.000 1 12 . 4 GLY H H 8.181 0.000 1 13 . 4 GLY HA2 H 3.896 0.000 2 14 . 5 PRO HA H 4.270 0.000 1 15 . 5 PRO HB2 H 2.066 0.000 2 16 . 6 LEU N N 122.304 0.000 1 17 . 6 LEU H H 8.547 0.000 1 18 . 6 LEU HA H 3.996 0.000 1 19 . 6 LEU HB2 H 1.712 0.000 1 20 . 6 LEU HB3 H 1.266 0.000 1 21 . 6 LEU HG H 0.945 0.000 1 22 . 6 LEU HD1 H 0.517 0.000 2 23 . 8 PRO HA H 4.227 0.000 1 24 . 8 PRO HB2 H 2.007 0.170 1 25 . 8 PRO HB3 H 1.685 0.080 1 26 . 9 GLY N N 112.109 0.000 1 27 . 9 GLY H H 8.640 0.009 1 28 . 9 GLY HA2 H 4.084 0.072 1 29 . 9 GLY HA3 H 3.295 0.002 1 30 . 10 TRP N N 117.687 0.000 1 31 . 10 TRP H H 7.365 0.000 1 32 . 10 TRP HA H 5.156 0.003 1 33 . 10 TRP HB2 H 3.114 0.008 1 34 . 10 TRP HB3 H 2.803 0.000 1 35 . 10 TRP NE1 N 129.565 0.000 1 36 . 10 TRP HD1 H 6.853 0.002 1 37 . 10 TRP HE3 H 7.184 0.000 1 38 . 10 TRP HE1 H 10.458 0.001 1 39 . 10 TRP HZ3 H 6.663 0.002 1 40 . 10 TRP HZ2 H 7.289 0.000 1 41 . 11 GLU N N 121.514 0.000 1 42 . 11 GLU H H 9.262 0.000 1 43 . 11 GLU HA H 4.515 0.000 1 44 . 11 GLU HB2 H 2.067 0.000 1 45 . 11 GLU HB3 H 1.843 0.009 1 46 . 11 GLU HG2 H 2.782 0.000 2 47 . 12 LYS N N 126.102 0.000 1 48 . 12 LYS H H 8.626 0.000 1 49 . 12 LYS HA H 4.246 0.009 1 50 . 12 LYS HB2 H 1.527 0.000 1 51 . 12 LYS HB3 H 1.361 0.000 1 52 . 12 LYS HG2 H 0.872 0.000 1 53 . 12 LYS HG3 H 0.812 0.000 1 54 . 13 ARG N N 127.810 0.000 1 55 . 13 ARG H H 8.482 0.000 1 56 . 13 ARG HA H 4.262 0.000 1 57 . 13 ARG HB2 H 1.148 0.012 1 58 . 13 ARG HB3 H -0.222 0.000 1 59 . 13 ARG HG2 H 1.097 0.000 1 60 . 13 ARG HG3 H 0.908 0.000 1 61 . 13 ARG HD2 H 2.813 0.000 1 62 . 13 ARG HD3 H 2.767 0.000 1 63 . 13 ARG NE N 124.564 0.000 1 64 . 13 ARG HE H 6.791 0.000 1 65 . 14 THR N N 110.962 0.000 1 66 . 14 THR H H 7.723 0.000 1 67 . 14 THR HA H 4.907 0.002 1 68 . 14 THR HB H 3.628 0.000 1 69 . 14 THR HG2 H 0.968 0.019 1 70 . 15 ASP N N 126.358 0.000 1 71 . 15 ASP H H 9.142 0.000 1 72 . 15 ASP HA H 4.766 0.000 1 73 . 15 ASP HB2 H 3.331 0.023 1 74 . 15 ASP HB3 H 2.659 0.002 1 75 . 16 SER N N 113.485 0.000 1 76 . 16 SER H H 8.429 0.000 1 77 . 16 SER HA H 4.034 0.000 1 78 . 16 SER HB2 H 3.812 0.005 1 79 . 16 SER HB3 H 3.738 0.000 1 80 . 17 ASN N N 119.211 0.000 1 81 . 17 ASN H H 8.265 0.004 1 82 . 17 ASN HA H 4.772 0.009 1 83 . 17 ASN HB2 H 2.794 0.000 1 84 . 17 ASN HB3 H 2.627 0.000 1 85 . 17 ASN ND2 N 114.475 0.000 1 86 . 17 ASN HD21 H 6.791 0.001 1 87 . 17 ASN HD22 H 7.614 0.000 1 88 . 18 GLY N N 108.898 0.000 1 89 . 18 GLY H H 8.022 0.001 1 90 . 18 GLY HA2 H 4.049 0.019 1 91 . 18 GLY HA3 H 3.403 0.018 1 92 . 19 ARG N N 123.808 0.000 1 93 . 19 ARG H H 8.509 0.000 1 94 . 19 ARG HA H 4.243 0.000 1 95 . 19 ARG HB2 H 1.778 0.000 1 96 . 19 ARG HB3 H 1.482 0.000 1 97 . 19 ARG HG2 H 1.510 0.000 2 98 . 19 ARG HD2 H 2.645 0.000 2 99 . 19 ARG NE N 125.189 0.000 1 100 . 19 ARG HE H 6.977 0.000 1 101 . 19 ARG HH21 H 6.146 0.000 2 102 . 19 ARG HH22 H 5.810 0.000 2 103 . 20 VAL N N 126.331 0.000 1 104 . 20 VAL H H 8.308 0.001 1 105 . 20 VAL HA H 4.512 0.000 1 106 . 20 VAL HB H 1.713 0.000 1 107 . 20 VAL HG1 H 0.790 0.000 1 108 . 20 VAL HG2 H 0.487 0.000 1 109 . 21 TYR N N 122.786 0.000 1 110 . 21 TYR H H 8.533 0.000 1 111 . 21 TYR HA H 4.580 0.015 1 112 . 21 TYR HB2 H 2.580 0.000 1 113 . 21 TYR HB3 H 2.155 0.008 1 114 . 21 TYR HE1 H 6.136 0.010 3 115 . 21 TYR HD1 H 6.619 0.016 3 116 . 22 PHE N N 115.779 0.000 1 117 . 22 PHE H H 8.772 0.005 1 118 . 22 PHE HA H 5.293 0.010 1 119 . 22 PHE HB2 H 2.910 0.004 1 120 . 22 PHE HB3 H 2.611 0.003 1 121 . 22 PHE HD1 H 6.739 0.000 2 122 . 22 PHE HE1 H 7.015 0.010 2 123 . 23 VAL N N 120.200 0.000 1 124 . 23 VAL H H 8.942 0.007 1 125 . 23 VAL HA H 4.975 0.005 1 126 . 23 VAL HB H 1.622 0.019 1 127 . 23 VAL HG1 H 0.562 0.004 2 128 . 23 VAL HG2 H 0.432 0.000 2 129 . 24 ASN N N 126.102 0.000 1 130 . 24 ASN H H 8.254 0.006 1 131 . 24 ASN HA H 4.189 0.020 1 132 . 24 ASN HB2 H 2.041 0.000 1 133 . 24 ASN HB3 H -0.618 0.018 1 134 . 24 ASN ND2 N 110.186 0.000 1 135 . 24 ASN HD21 H 6.652 0.000 1 136 . 24 ASN HD22 H 4.364 0.000 1 137 . 25 HIS N N 123.250 0.000 1 138 . 25 HIS H H 8.554 0.000 1 139 . 25 HIS HA H 4.152 0.022 1 140 . 25 HIS HB2 H 2.977 0.003 2 141 . 25 HIS HD2 H 6.932 0.000 1 142 . 26 ASN N N 117.162 0.000 1 143 . 26 ASN H H 8.382 0.000 1 144 . 26 ASN HA H 4.421 0.002 1 145 . 26 ASN HB2 H 2.793 0.012 1 146 . 26 ASN HB3 H 2.597 0.023 1 147 . 26 ASN ND2 N 113.648 0.000 1 148 . 26 ASN HD21 H 6.944 0.000 1 149 . 26 ASN HD22 H 7.473 0.000 1 150 . 27 THR N N 108.347 0.000 1 151 . 27 THR H H 7.324 0.003 1 152 . 27 THR HA H 3.974 0.000 1 153 . 27 THR HB H 4.039 0.000 1 154 . 27 THR HG2 H 0.804 0.000 1 155 . 28 ARG N N 116.009 0.000 1 156 . 28 ARG H H 7.687 0.007 1 157 . 28 ARG HA H 3.590 0.007 1 158 . 28 ARG HB2 H 1.902 0.000 1 159 . 28 ARG HB3 H 1.727 0.000 1 160 . 28 ARG HG2 H 1.248 0.000 2 161 . 28 ARG HD2 H 2.949 0.000 1 162 . 28 ARG HD3 H 2.896 0.000 1 163 . 28 ARG NE N 124.564 0.000 2 164 . 28 ARG HE H 6.928 0.000 2 165 . 29 ILE N N 119.740 0.000 1 166 . 29 ILE H H 6.951 0.000 1 167 . 29 ILE HA H 4.132 0.013 1 168 . 29 ILE HB H 1.378 0.012 1 169 . 29 ILE HG2 H 0.773 0.000 1 170 . 29 ILE HG12 H 1.188 0.000 1 171 . 29 ILE HG13 H 0.964 0.000 1 172 . 30 THR N N 120.597 0.000 1 173 . 30 THR H H 8.080 0.000 1 174 . 30 THR HA H 5.178 0.012 1 175 . 30 THR HB H 3.658 0.021 1 176 . 30 THR HG2 H 0.801 0.015 1 177 . 31 GLN N N 120.367 0.000 1 178 . 31 GLN H H 9.386 0.005 1 179 . 31 GLN HB2 H 2.129 0.018 1 180 . 31 GLN HB3 H 2.084 0.000 1 181 . 31 GLN HG2 H 2.453 0.000 2 182 . 31 GLN NE2 N 113.732 0.000 1 183 . 31 GLN HE21 H 6.640 0.000 1 184 . 31 GLN HE22 H 7.320 0.000 1 185 . 32 TRP N N 120.119 0.000 1 186 . 32 TRP H H 8.425 0.004 1 187 . 32 TRP HA H 4.791 0.009 1 188 . 32 TRP HB2 H 3.383 0.021 1 189 . 32 TRP HB3 H 2.925 0.004 1 190 . 32 TRP NE1 N 128.315 0.000 1 191 . 32 TRP HD1 H 7.249 0.000 1 192 . 32 TRP HE1 H 9.899 0.000 1 193 . 33 GLU N N 117.385 0.000 1 194 . 33 GLU H H 7.838 0.000 1 195 . 33 GLU HA H 4.019 0.007 1 196 . 33 GLU HB2 H 1.710 0.007 1 197 . 33 GLU HB3 H 1.561 0.000 1 198 . 33 GLU HG2 H 2.456 0.000 1 199 . 33 GLU HG3 H 2.137 0.000 1 200 . 34 ASP N N 124.827 0.000 1 201 . 34 ASP H H 8.201 0.000 1 202 . 34 ASP HA H 2.688 0.000 1 203 . 34 ASP HB2 H 2.426 0.000 1 204 . 34 ASP HB3 H 2.047 0.000 1 205 . 35 PRO HB2 H 0.577 0.006 1 206 . 35 PRO HB3 H 0.316 0.000 1 207 . 35 PRO HD2 H 2.214 0.000 1 208 . 35 PRO HD3 H 2.031 0.000 1 209 . 36 ARG N N 120.544 0.000 1 210 . 36 ARG H H 8.261 0.000 1 211 . 36 ARG HA H 3.733 0.097 1 212 . 36 ARG HB2 H 1.626 0.000 1 213 . 36 ARG HB3 H 1.432 0.000 1 214 . 36 ARG HG2 H 0.979 0.000 1 215 . 36 ARG HG3 H 0.979 0.000 1 216 . 36 ARG HD2 H 2.664 0.000 1 217 . 36 ARG NE N 123.939 0.000 2 218 . 36 ARG HE H 8.388 0.000 2 219 . 37 SER N N 121.055 0.000 1 220 . 37 SER H H 7.402 0.000 1 stop_ save_