data_4963 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments and Coupling Constants for the rat Nedd4 WWIII domain - rat ENaC bP2 Peptide Complex ; _BMRB_accession_number 4963 _BMRB_flat_file_name bmr4963.str _Entry_type original _Submission_date 2001-02-27 _Accession_date 2001-02-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Chemical shifts (1H, 15N and 13C) and coupling constants were measure for both components (JHNHA, JHAHB, long-range JCC) of the complex and are reported in this deposition. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kanelis Voula . . 2 Rotin Daniela . . 3 Forman-Kay Julie D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 387 "13C chemical shifts" 281 "15N chemical shifts" 76 "coupling constants" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-04-30 original author . stop_ _Original_release_date 2001-04-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Chemical Shift Assignments and Coupling Constants for the rat Nedd4 WWIII domain - rat ENaC bP2 Peptide Complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kanelis Voula . . 2 Rotin Daniela . . 3 Forman-Kay Julie D. . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_volume 8 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 407 _Page_last 412 _Year 2001 _Details . loop_ _Keyword 'WW domains' 'PY Motif' Nedd4 ENaC 'bP2 peptide' proline-rich stop_ save_ ################################## # Molecular system description # ################################## save_rNedd4_WWIII_domain_rENaC_bP2_peptide_complex _Saveframe_category molecular_system _Mol_system_name 'Rat Nedd4 WWIII domain - ENaC bP2 Peptide Complex' _Abbreviation_common 'rNedd4 WWIII domain - rENaC bP2 peptide complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'rNedd4 WWIII domain' $W 'rENaC bP2 peptide' $B stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state complex _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function ; Nedd4 is a ubiquitin protein ligase WW domains of Nedd4 bind PY motif-containing regions in target molecules, including ENaC. ENaC is an ameloride-sensitive sodium channel located on the apical membrane of polarized epithelia. Nedd4 WW domains bind ENaC PY motifs and Nedd4 is a suppressor of ENaC that regukates channel stability at the plasma membrane, likely by ubiquitination. ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_W _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'rat Nedd4 WWIII domain' _Abbreviation_common 'rNedd4 WWIII domain' _Molecular_mass 5659 _Mol_thiol_state 'not present' _Details ; The N-terminal GS sequence is dervied from the pGEX4T2 vector and is not part of the natural sequence of rat Nedd4. ; ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; GSPVDSNDLGPLPPGWEERT HTDGRVFFINHNIKKTQWED PRMQNVAITG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PRO 4 VAL 5 ASP 6 SER 7 ASN 8 ASP 9 LEU 10 GLY 11 PRO 12 LEU 13 PRO 14 PRO 15 GLY 16 TRP 17 GLU 18 GLU 19 ARG 20 THR 21 HIS 22 THR 23 ASP 24 GLY 25 ARG 26 VAL 27 PHE 28 PHE 29 ILE 30 ASN 31 HIS 32 ASN 33 ILE 34 LYS 35 LYS 36 THR 37 GLN 38 TRP 39 GLU 40 ASP 41 PRO 42 ARG 43 MET 44 GLN 45 ASN 46 VAL 47 ALA 48 ILE 49 THR 50 GLY 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 PDB 1I5H "Solution Structure Of The Rnedd4 Wwiii Domain-Renac Bp2 Peptide Complex" 100.00 17 100.00 100.00 2.06e-01 EMBL CAA10572 "epithelial sodium channel, beta subunit [Oryctolagus cuniculus]" 82.35 641 100.00 100.00 2.99e+00 GB EPQ17691 "Amiloride-sensitive sodium channel subunit beta [Myotis brandtii]" 88.24 619 100.00 100.00 6.42e-01 REF NP_001076244 "amiloride-sensitive sodium channel subunit beta [Oryctolagus cuniculus]" 82.35 641 100.00 100.00 2.99e+00 REF XP_005882394 "PREDICTED: amiloride-sensitive sodium channel subunit beta [Myotis brandtii]" 88.24 657 100.00 100.00 6.28e-01 REF XP_006753700 "PREDICTED: amiloride-sensitive sodium channel subunit beta [Myotis davidii]" 88.24 613 100.00 100.00 3.66e-01 REF XP_007986058 "PREDICTED: amiloride-sensitive sodium channel subunit beta isoform X1 [Chlorocebus sabaeus]" 82.35 774 100.00 100.00 3.41e+00 SP O97742 "RecName: Full=Amiloride-sensitive sodium channel subunit beta; AltName: Full=Beta-NaCH; AltName: Full=Epithelial Na(+) channel " 82.35 641 100.00 100.00 2.99e+00 stop_ save_ save_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'rat epithelial Na+ Channel, bP2 region' _Abbreviation_common 'rENaC bP2 peptide' _Molecular_mass 1726 _Mol_thiol_state 'not present' _Details ; The N-terminal GS sequence is derived from the pGEX4T2 vector and is not part of the natural rENaC sequence. ; _Residue_count 17 _Mol_residue_sequence GSTLPIPGTPPPNYDSL loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 THR 4 LEU 5 PRO 6 ILE 7 PRO 8 GLY 9 THR 10 PRO 11 PRO 12 PRO 13 ASN 14 TYR 15 ASP 16 SER 17 LEU stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 REF NP_001076244 'epithelial sodium channel, beta subunit [Oryctolagus cuniculus]' 82.35 641 100.00 100.00 3.11e+00 SWISS-PROT O97742 'Amiloride-sensitive sodium channel subunit beta (Epithelial Na(+) channel subunit beta) (Beta-ENaC) (SCNEB) (Nonvoltage-gated sodium channel 1 subunit beta) (Beta-NaCH)' 82.35 641 100.00 100.00 3.11e+00 PDB 1I5H 'Solution Structure Of The Rnedd4 Wwiii Domain-Renac Bp2 Peptide Complex' 100.00 17 100.00 100.00 1.76e+00 EMBL CAA10572 'epithelial sodium channel, beta subunit [Oryctolagus cuniculus]' 82.35 641 100.00 100.00 3.11e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $W 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus $B 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $W 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) 'bacterial expression' pGEX4T2 ; Information for expression system and pruification are given in the Methods section of the paper. ; $B 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) 'bacterial expression' pGEX4T2 ; The B molecule was produced biosynthetically for samples where the B molecule was isotopically enriched with 15N/13C and the W molecule was at natural abundanc. For the reverse labeling scheme, where the B molecule was at natural abundance, an identical peptide was synthesized using standard F-moc chemistry. Details for purification of the peptide (biosynthetic and synthetic) are described in the Methods section. ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $W 1.0 mM '[U-13C; U-15N]' $B 3.0 mM . 'sodium phosphate' 10 mM . EDTA 0.005 mM . aprotinin 0.01 mM . leupeptin 0.005 mM . AEBSF 0.005 mM . D2O 10 % . stop_ save_ save_Sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $W 1.0 mM '[U-13C; U-15N]' $B 3.0 mM . 'sodium phosphate' 10 mM . EDTA 0.005 mM . aprotinin 0.01 mM . leupeptin 0.005 mM . AEBSF 0.005 mM . D2O 100 % . stop_ save_ save_Sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $B 1.0 mM '[U-13C; U-15N]' $W 3.0 mM . 'sodium phosphate' 10 mM . EDTA 0.005 mM . aprotinin 0.01 mM . leupeptin 0.005 mM . AEBSF 0.005 mM . D2O 10 % . stop_ save_ save_Sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $B 1.0 mM '[U-13C; U-15N]' $W 3.0 mM . 'sodium phosphate' 10 mM . EDTA 0.005 mM . aprotinin 0.01 mM . leupeptin 0.005 mM . AEBSF 0.005 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe_NMRDraw _Saveframe_category software _Name NMRPipe_NMRDraw _Version 1.8 loop_ _Task 'NMR data processing' stop_ _Details 'Delaglio, F. et al. J. Biomol. NMR 6, 277-293 (1995).' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 4.1.2 loop_ _Task 'NMR data analysis' 'peak picking' 'semi-automated assignment' stop_ _Details 'Johnson, B.A. and Blevins, R.A. J. Biomol. NMR 4, 603-614 (1994).' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details ; equipped with pulsed field gradients and triple resonance probes with actively shielded z gradients. ; save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details ; equipped with pulsed field gradients and triple resonance probes with actively shielded z gradients. ; save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details ; equipped with pulsed field gradients and triple resonance probes with actively shielded z gradients. ; save_ ############################# # NMR applied experiments # ############################# save_15N-hsqc_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-hsqc _Sample_label . save_ save_13C-hsqc,_aliphatic_and_aromatic_regions_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-hsqc, aliphatic and aromatic regions' _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCaCb_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCaCb _Sample_label . save_ save_(Hb)CbCa(CO)NNH_5 _Saveframe_category NMR_applied_experiment _Experiment_name (Hb)CbCa(CO)NNH _Sample_label . save_ save_CCC-TOCSY-NNH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CCC-TOCSY-NNH _Sample_label . save_ save_HCC-TOCSY-NNH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY-NNH _Sample_label . save_ save_HCCH-TOCSY_(sample_2_only)_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH-TOCSY (sample 2 only)' _Sample_label . save_ save_HCCH-COSY_(sample_1_only)_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH-COSY (sample 1 only)' _Sample_label . save_ save_(Hb)CbCa(CO)_N_CaHa_(sample_2_only)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '(Hb)CbCa(CO) N CaHa (sample 2 only)' _Sample_label . save_ save_HaCa_N_(sample_2_only)_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'HaCa N (sample 2 only)' _Sample_label . save_ save_15N/13C-edited_NOESY-HSQC,_50_ms_and_150_ms_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/13C-edited NOESY-HSQC, 50 ms and 150 ms' _Sample_label . save_ save_HNHa-J_13 _Saveframe_category NMR_applied_experiment _Experiment_name HNHa-J _Sample_label . save_ save_(Hb)Cb(CgCd)Hd_14 _Saveframe_category NMR_applied_experiment _Experiment_name (Hb)Cb(CgCd)Hd _Sample_label . save_ save_(Hb)Cb(CgCd)Ce)He_15 _Saveframe_category NMR_applied_experiment _Experiment_name (Hb)Cb(CgCd)Ce)He _Sample_label . save_ save_HMBC_(sample_1_only)_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'HMBC (sample 1 only)' _Sample_label . save_ save_HNCOCa_COHaCa_cross_(sample_2_only)_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNCOCa COHaCa cross (sample 2 only)' _Sample_label . save_ save_HNCOCa_HNHa_cross_(sample_2_only)_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNCOCa HNHa cross (sample 2 only)' _Sample_label . save_ save_HaCaHb-J_(sample_2_only)_19 _Saveframe_category NMR_applied_experiment _Experiment_name 'HaCaHb-J (sample 2 only)' _Sample_label . save_ save_HN(CO)Hb_(sample_1_only)_20 _Saveframe_category NMR_applied_experiment _Experiment_name 'HN(CO)Hb (sample 1 only)' _Sample_label . save_ save_HNHb_(sample_1_only)_21 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNHb (sample 1 only)' _Sample_label . save_ save_13C_F1-filtered,_F3-edited_NOESY-HSQC,_250_ms_22 _Saveframe_category NMR_applied_experiment _Experiment_name '13C F1-filtered, F3-edited NOESY-HSQC, 250 ms' _Sample_label . save_ save_long_range_Jcc_(sample_1_only)_23 _Saveframe_category NMR_applied_experiment _Experiment_name 'long range Jcc (sample 1 only)' _Sample_label . save_ save_HNCO-trosy_(sample_1_only)_24 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNCO-trosy (sample 1 only)' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-hsqc _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-hsqc, aliphatic and aromatic regions' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCaCb _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name (Hb)CbCa(CO)NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CCC-TOCSY-NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY-NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH-TOCSY (sample 2 only)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH-COSY (sample 1 only)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '(Hb)CbCa(CO) N CaHa (sample 2 only)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'HaCa N (sample 2 only)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/13C-edited NOESY-HSQC, 50 ms and 150 ms' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name HNHa-J _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name (Hb)Cb(CgCd)Hd _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name (Hb)Cb(CgCd)Ce)He _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'HMBC (sample 1 only)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNCOCa COHaCa cross (sample 2 only)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNCOCa HNHa cross (sample 2 only)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_19 _Saveframe_category NMR_applied_experiment _Experiment_name 'HaCaHb-J (sample 2 only)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_20 _Saveframe_category NMR_applied_experiment _Experiment_name 'HN(CO)Hb (sample 1 only)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_21 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNHb (sample 1 only)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_22 _Saveframe_category NMR_applied_experiment _Experiment_name '13C F1-filtered, F3-edited NOESY-HSQC, 250 ms' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_23 _Saveframe_category NMR_applied_experiment _Experiment_name 'long range Jcc (sample 1 only)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_24 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNCO-trosy (sample 1 only)' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 303 1 K 'ionic strength' 0.01 0.005 M pressure 1.01325 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Reference_correction_type H2O H 1 proton ppm 4.73 internal direct cylindrical internal parallel temperature 'sodium acetate' C 13 'methyl carbon' ppm 25.85 external direct cylindrical external parallel . urea N 15 guanidinyl ppm 78.98 external direct cylindrical external parallel . 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_shift_set_for_molecule_W _Saveframe_category assigned_chemical_shifts _Details 'Resonances for the first two residues (GS), which were vector derived, were not observed in HN-detect experiments.' loop_ _Experiment_label 15N-hsqc '13C-hsqc, aliphatic and aromatic regions' HNCO HNCaCb (Hb)CbCa(CO)NNH CCC-TOCSY-NNH HCC-TOCSY-NNH 'HCCH-TOCSY (sample 2 only)' 'HCCH-COSY (sample 1 only)' '(Hb)CbCa(CO) N CaHa (sample 2 only)' 'HaCa N (sample 2 only)' '15N/13C-edited NOESY-HSQC, 50 ms and 150 ms' HNHa-J (Hb)Cb(CgCd)Hd (Hb)Cb(CgCd)Ce)He 'HMBC (sample 1 only)' 'HNCOCa COHaCa cross (sample 2 only)' 'HNCOCa HNHa cross (sample 2 only)' 'HaCaHb-J (sample 2 only)' 'HN(CO)Hb (sample 1 only)' 'HNHb (sample 1 only)' '13C F1-filtered, F3-edited NOESY-HSQC, 250 ms' 'long range Jcc (sample 1 only)' 'HNCO-trosy (sample 1 only)' stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'rNedd4 WWIII 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 43.29 0.30 1 2 . 1 GLY HA3 H 3.87 0.02 1 3 . 1 GLY HA2 H 3.87 0.02 1 4 . 3 PRO N N 144.84 0.30 1 5 . 3 PRO CA C 63.26 0.30 1 6 . 3 PRO HA H 4.49 0.02 1 7 . 3 PRO CB C 31.98 0.30 1 8 . 3 PRO HB3 H 1.95 0.02 2 9 . 3 PRO HB2 H 2.32 0.02 2 10 . 3 PRO CG C 27.30 0.30 1 11 . 3 PRO HG3 H 2.05 0.02 1 12 . 3 PRO HG2 H 2.05 0.02 1 13 . 3 PRO CD C 50.61 0.30 1 14 . 3 PRO HD3 H 3.76 0.02 2 15 . 3 PRO HD2 H 3.87 0.02 2 16 . 3 PRO C C 176.81 0.30 1 17 . 4 VAL N N 119.14 0.30 1 18 . 4 VAL H H 8.10 0.02 1 19 . 4 VAL CA C 62.04 0.30 1 20 . 4 VAL HA H 4.12 0.02 1 21 . 4 VAL CB C 32.63 0.30 1 22 . 4 VAL HB H 2.10 0.02 1 23 . 4 VAL CG2 C 20.25 0.30 2 24 . 4 VAL HG2 H 0.90 0.02 2 25 . 4 VAL CG1 C 21.05 0.30 2 26 . 4 VAL HG1 H 0.92 0.02 2 27 . 4 VAL C C 175.75 0.30 1 28 . 5 ASP N N 123.82 0.30 1 29 . 5 ASP H H 8.27 0.02 1 30 . 5 ASP CA C 53.99 0.30 1 31 . 5 ASP HA H 4.64 0.02 1 32 . 5 ASP CB C 41.30 0.30 1 33 . 5 ASP HB3 H 2.66 0.02 2 34 . 5 ASP HB2 H 2.74 0.02 2 35 . 5 ASP C C 176.25 0.30 1 36 . 6 SER N N 116.79 0.30 1 37 . 6 SER H H 8.27 0.02 1 38 . 6 SER CA C 58.55 0.30 1 39 . 6 SER HA H 4.38 0.02 1 40 . 6 SER CB C 63.45 0.30 1 41 . 6 SER HB3 H 3.85 0.02 2 42 . 6 SER HB2 H 3.91 0.02 2 43 . 6 SER C C 174.42 0.30 1 44 . 7 ASN N N 120.61 0.30 1 45 . 7 ASN H H 8.49 0.02 1 46 . 7 ASN CA C 53.44 0.30 1 47 . 7 ASN HA H 4.69 0.02 1 48 . 7 ASN CB C 38.86 0.30 1 49 . 7 ASN HB3 H 2.80 0.02 1 50 . 7 ASN HB2 H 2.80 0.02 1 51 . 7 ASN CG C 176.99 0.30 1 52 . 7 ASN ND2 N 113.40 0.30 1 53 . 7 ASN HD21 H 7.65 0.02 2 54 . 7 ASN HD22 H 6.87 0.02 2 55 . 7 ASN C C 174.83 0.30 1 56 . 8 ASP N N 120.98 0.30 1 57 . 8 ASP H H 8.19 0.02 1 58 . 8 ASP CA C 54.30 0.30 1 59 . 8 ASP HA H 4.60 0.02 1 60 . 8 ASP CB C 41.04 0.30 1 61 . 8 ASP HB3 H 2.62 0.02 2 62 . 8 ASP HB2 H 2.73 0.02 2 63 . 8 ASP C C 176.23 0.30 1 64 . 9 LEU N N 122.62 0.30 1 65 . 9 LEU H H 8.21 0.02 1 66 . 9 LEU CA C 55.26 0.30 1 67 . 9 LEU HA H 4.23 0.02 1 68 . 9 LEU CB C 42.66 0.30 1 69 . 9 LEU HB3 H 1.41 0.02 1 70 . 9 LEU HB2 H 1.62 0.02 1 71 . 9 LEU CG C 26.80 0.30 1 72 . 9 LEU HG H 1.61 0.02 1 73 . 9 LEU CD1 C 25.43 0.30 1 74 . 9 LEU HD1 H 0.85 0.02 1 75 . 9 LEU CD2 C 22.92 0.30 1 76 . 9 LEU HD2 H 0.76 0.02 1 77 . 9 LEU C C 177.80 0.30 1 78 . 10 GLY N N 108.28 0.30 1 79 . 10 GLY H H 8.14 0.02 1 80 . 10 GLY CA C 44.21 0.30 1 81 . 10 GLY HA3 H 3.94 0.02 2 82 . 10 GLY HA2 H 4.17 0.02 2 83 . 11 PRO CA C 62.14 0.30 1 84 . 11 PRO HA H 4.52 0.02 1 85 . 11 PRO CB C 32.02 0.30 1 86 . 11 PRO HB3 H 1.96 0.02 1 87 . 11 PRO HB2 H 2.30 0.02 1 88 . 11 PRO CG C 26.87 0.30 1 89 . 11 PRO HG3 H 1.96 0.02 2 90 . 11 PRO HG2 H 2.00 0.02 2 91 . 11 PRO CD C 49.25 0.30 1 92 . 11 PRO HD3 H 3.56 0.02 2 93 . 11 PRO HD2 H 3.60 0.02 2 94 . 11 PRO C C 177.93 0.30 1 95 . 12 LEU N N 122.54 0.30 1 96 . 12 LEU H H 8.69 0.02 1 97 . 12 LEU CA C 53.35 0.30 1 98 . 12 LEU HA H 4.10 0.02 1 99 . 12 LEU CB C 41.11 0.30 1 100 . 12 LEU HB3 H 1.44 0.02 2 101 . 12 LEU HB2 H 1.80 0.02 2 102 . 12 LEU CG C 27.51 0.30 1 103 . 12 LEU HG H 1.83 0.02 1 104 . 12 LEU CD1 C 26.27 0.30 2 105 . 12 LEU HD1 H 1.12 0.02 2 106 . 12 LEU CD2 C 23.67 0.30 2 107 . 12 LEU HD2 H 0.80 0.02 2 108 . 13 PRO CA C 61.29 0.30 1 109 . 13 PRO HA H 4.78 0.02 1 110 . 13 PRO CB C 29.40 0.30 1 111 . 13 PRO HB3 H 1.97 0.02 2 112 . 13 PRO HB2 H 2.53 0.02 2 113 . 13 PRO CG C 26.67 0.30 1 114 . 13 PRO HG3 H 1.37 0.02 2 115 . 13 PRO HG2 H 1.75 0.02 2 116 . 13 PRO CD C 49.69 0.30 1 117 . 13 PRO HD3 H 2.76 0.02 2 118 . 13 PRO HD2 H 3.32 0.02 2 119 . 14 PRO CA C 63.86 0.30 1 120 . 14 PRO HA H 4.48 0.02 1 121 . 14 PRO CB C 31.75 0.30 1 122 . 14 PRO HB3 H 2.01 0.02 1 123 . 14 PRO HB2 H 2.42 0.02 1 124 . 14 PRO CG C 27.75 0.30 1 125 . 14 PRO HG3 H 2.10 0.02 2 126 . 14 PRO HG2 H 2.20 0.02 2 127 . 14 PRO CD C 50.17 0.30 1 128 . 14 PRO HD3 H 3.93 0.02 2 129 . 14 PRO HD2 H 3.66 0.02 2 130 . 14 PRO C C 178.37 0.30 1 131 . 15 GLY N N 112.78 0.30 1 132 . 15 GLY H H 9.00 0.02 1 133 . 15 GLY CA C 45.42 0.30 1 134 . 15 GLY HA3 H 3.81 0.02 2 135 . 15 GLY HA2 H 4.28 0.02 2 136 . 15 GLY C C 172.68 0.30 1 137 . 16 TRP N N 117.73 0.30 1 138 . 16 TRP H H 7.77 0.02 1 139 . 16 TRP CA C 55.88 0.30 1 140 . 16 TRP HA H 6.07 0.02 1 141 . 16 TRP CB C 32.17 0.30 1 142 . 16 TRP HB3 H 3.13 0.02 1 143 . 16 TRP HB2 H 3.37 0.02 1 144 . 16 TRP CD1 C 127.56 0.30 1 145 . 16 TRP HD1 H 7.10 0.02 1 146 . 16 TRP NE1 N 130.31 0.30 1 147 . 16 TRP HE1 H 10.54 0.02 1 148 . 16 TRP CZ2 C 115.62 0.30 1 149 . 16 TRP HZ2 H 7.48 0.02 1 150 . 16 TRP CH2 C 123.48 0.30 1 151 . 16 TRP HH2 H 7.12 0.02 1 152 . 16 TRP CZ3 C 120.10 0.30 1 153 . 16 TRP HZ3 H 6.80 0.02 1 154 . 16 TRP CE3 C 119.75 0.30 1 155 . 16 TRP HE3 H 7.46 0.02 1 156 . 16 TRP C C 176.79 0.30 1 157 . 17 GLU H H 9.38 0.02 1 158 . 17 GLU CA C 54.83 0.30 1 159 . 17 GLU HA H 4.80 0.02 1 160 . 17 GLU CB C 35.06 0.30 1 161 . 17 GLU HB3 H 2.02 0.02 2 162 . 17 GLU HB2 H 2.13 0.02 2 163 . 17 GLU CG C 36.30 0.30 1 164 . 17 GLU HG3 H 2.22 0.02 2 165 . 17 GLU HG2 H 2.42 0.02 2 166 . 17 GLU C C 173.23 0.30 1 167 . 18 GLU N N 125.83 0.30 1 168 . 18 GLU H H 8.78 0.02 1 169 . 18 GLU CA C 54.49 0.30 1 170 . 18 GLU HA H 4.77 0.02 1 171 . 18 GLU CB C 32.49 0.30 1 172 . 18 GLU HB3 H 1.86 0.02 1 173 . 18 GLU HB2 H 1.86 0.02 1 174 . 18 GLU CG C 35.83 0.30 1 175 . 18 GLU HG3 H 1.79 0.02 2 176 . 18 GLU HG2 H 1.93 0.02 2 177 . 18 GLU C C 174.87 0.30 1 178 . 19 ARG N N 125.41 0.30 1 179 . 19 ARG H H 8.34 0.02 1 180 . 19 ARG CA C 54.12 0.30 1 181 . 19 ARG HA H 4.39 0.02 1 182 . 19 ARG CB C 34.44 0.30 1 183 . 19 ARG HB3 H 0.93 0.02 1 184 . 19 ARG HB2 H 0.60 0.02 1 185 . 19 ARG CG C 27.46 0.30 1 186 . 19 ARG HG3 H 1.25 0.02 2 187 . 19 ARG HG2 H 1.43 0.02 2 188 . 19 ARG CD C 42.95 0.30 1 189 . 19 ARG HD3 H 2.92 0.02 2 190 . 19 ARG HD2 H 3.24 0.02 2 191 . 19 ARG NE N 84.21 0.30 1 192 . 19 ARG HE H 7.18 0.02 1 193 . 19 ARG C C 172.90 0.30 1 194 . 20 THR N N 116.19 0.30 1 195 . 20 THR H H 8.22 0.02 1 196 . 20 THR CA C 62.09 0.30 1 197 . 20 THR HA H 4.72 0.02 1 198 . 20 THR CB C 69.28 0.30 1 199 . 20 THR HB H 3.96 0.02 1 200 . 20 THR CG2 C 21.66 0.30 1 201 . 20 THR HG2 H 1.28 0.02 1 202 . 20 THR C C 175.00 0.30 1 203 . 21 HIS N N 127.67 0.30 1 204 . 21 HIS H H 9.81 0.02 1 205 . 21 HIS CA C 54.43 0.30 1 206 . 21 HIS HA H 5.25 0.02 1 207 . 21 HIS CB C 31.65 0.30 1 208 . 21 HIS HB3 H 3.95 0.02 1 209 . 21 HIS HB2 H 3.37 0.02 1 210 . 21 HIS CD2 C 118.38 0.30 1 211 . 21 HIS HD2 H 7.34 0.02 1 212 . 21 HIS NE2 N 169.48 0.30 1 213 . 21 HIS CE1 C 139.73 0.30 1 214 . 21 HIS HE1 H 7.79 0.02 1 215 . 21 HIS ND1 N 243.67 0.30 1 216 . 21 HIS C C 176.54 0.30 1 217 . 22 THR N N 116.98 0.30 1 218 . 22 THR H H 6.93 0.02 1 219 . 22 THR CA C 64.07 0.30 1 220 . 22 THR HA H 3.90 0.02 1 221 . 22 THR CB C 68.16 0.30 1 222 . 22 THR HB H 4.06 0.02 1 223 . 22 THR CG2 C 22.11 0.30 1 224 . 22 THR HG2 H 1.20 0.02 1 225 . 22 THR C C 174.48 0.30 1 226 . 23 ASP N N 118.97 0.30 1 227 . 23 ASP H H 7.46 0.02 1 228 . 23 ASP CA C 52.99 0.30 1 229 . 23 ASP HA H 4.55 0.02 1 230 . 23 ASP CB C 40.45 0.30 1 231 . 23 ASP HB3 H 2.53 0.02 1 232 . 23 ASP HB2 H 3.08 0.02 1 233 . 23 ASP C C 177.12 0.30 1 234 . 24 GLY N N 108.33 0.30 1 235 . 24 GLY H H 8.11 0.02 1 236 . 24 GLY CA C 44.90 0.30 1 237 . 24 GLY HA3 H 3.55 0.02 2 238 . 24 GLY HA2 H 4.35 0.02 2 239 . 24 GLY C C 174.22 0.30 1 240 . 25 ARG N N 122.16 0.30 1 241 . 25 ARG H H 8.21 0.02 1 242 . 25 ARG CA C 56.73 0.30 1 243 . 25 ARG HA H 4.43 0.02 1 244 . 25 ARG CB C 32.12 0.30 1 245 . 25 ARG HB3 H 1.90 0.02 1 246 . 25 ARG HB2 H 2.13 0.02 1 247 . 25 ARG CG C 27.54 0.30 1 248 . 25 ARG HG3 H 1.61 0.02 1 249 . 25 ARG HG2 H 1.61 0.02 1 250 . 25 ARG CD C 43.44 0.30 1 251 . 25 ARG HD3 H 2.62 0.02 2 252 . 25 ARG HD2 H 2.68 0.02 2 253 . 25 ARG NE N 85.59 0.30 1 254 . 25 ARG HE H 7.29 0.02 1 255 . 25 ARG C C 175.74 0.30 1 256 . 26 VAL N N 124.22 0.30 1 257 . 26 VAL H H 8.46 0.02 1 258 . 26 VAL CA C 61.72 0.30 1 259 . 26 VAL HA H 4.82 0.02 1 260 . 26 VAL CB C 33.02 0.30 1 261 . 26 VAL HB H 1.95 0.02 1 262 . 26 VAL CG2 C 21.74 0.30 1 263 . 26 VAL HG2 H 0.71 0.02 1 264 . 26 VAL CG1 C 21.62 0.30 1 265 . 26 VAL HG1 H 0.98 0.02 1 266 . 26 VAL C C 175.06 0.30 1 267 . 27 PHE N N 121.00 0.30 1 268 . 27 PHE H H 8.97 0.02 1 269 . 27 PHE CA C 54.90 0.30 1 270 . 27 PHE HA H 5.15 0.02 1 271 . 27 PHE CB C 41.02 0.30 1 272 . 27 PHE HB3 H 3.15 0.02 1 273 . 27 PHE HB2 H 2.51 0.02 1 274 . 27 PHE CD1 C 131.78 0.30 2 275 . 27 PHE HD1 H 6.93 0.02 2 276 . 27 PHE CE1 C 129.35 0.30 2 277 . 27 PHE HE1 H 6.86 0.02 2 278 . 27 PHE C C 170.78 0.30 1 279 . 28 PHE N N 115.77 0.30 1 280 . 28 PHE H H 8.96 0.02 1 281 . 28 PHE CA C 57.20 0.30 1 282 . 28 PHE HA H 5.28 0.02 1 283 . 28 PHE CB C 42.46 0.30 1 284 . 28 PHE HB3 H 3.28 0.02 1 285 . 28 PHE HB2 H 3.07 0.02 1 286 . 28 PHE CD1 C 131.59 0.30 2 287 . 28 PHE HD1 H 7.08 0.02 2 288 . 28 PHE CE1 C 130.12 0.30 2 289 . 28 PHE HE1 H 7.36 0.02 2 290 . 28 PHE C C 174.83 0.30 1 291 . 29 ILE N N 122.41 0.30 1 292 . 29 ILE H H 9.54 0.02 1 293 . 29 ILE CA C 60.09 0.30 1 294 . 29 ILE HA H 4.34 0.02 1 295 . 29 ILE CB C 41.44 0.30 1 296 . 29 ILE HB H 1.50 0.02 1 297 . 29 ILE CG1 C 27.47 0.30 1 298 . 29 ILE HG13 H 0.74 0.02 1 299 . 29 ILE HG12 H 1.33 0.02 1 300 . 29 ILE CD1 C 15.33 0.30 1 301 . 29 ILE HD1 H 0.51 0.02 1 302 . 29 ILE CG2 C 17.37 0.30 1 303 . 29 ILE HG2 H 0.26 0.02 1 304 . 29 ILE C C 173.36 0.30 1 305 . 30 ASN N N 123.55 0.30 1 306 . 30 ASN H H 8.48 0.02 1 307 . 30 ASN CA C 50.20 0.30 1 308 . 30 ASN HA H 3.95 0.02 1 309 . 30 ASN CB C 36.49 0.30 1 310 . 30 ASN HB3 H 2.08 0.02 1 311 . 30 ASN HB2 H 0.11 0.02 1 312 . 30 ASN CG C 176.28 0.30 1 313 . 30 ASN ND2 N 112.30 0.30 1 314 . 30 ASN HD21 H 7.21 0.02 2 315 . 30 ASN HD22 H 6.24 0.02 2 316 . 30 ASN C C 176.39 0.30 1 317 . 31 HIS N N 122.81 0.30 1 318 . 31 HIS H H 8.72 0.02 1 319 . 31 HIS CA C 58.94 0.30 1 320 . 31 HIS HA H 4.19 0.02 1 321 . 31 HIS CB C 30.68 0.30 1 322 . 31 HIS HB3 H 3.10 0.02 1 323 . 31 HIS HB2 H 3.22 0.02 1 324 . 31 HIS CD2 C 118.20 0.30 1 325 . 31 HIS HD2 H 6.89 0.02 1 326 . 31 HIS NE2 N 167.55 0.30 1 327 . 31 HIS CE1 C 138.51 0.30 1 328 . 31 HIS HE1 H 7.70 0.02 1 329 . 31 HIS ND1 N 240.06 0.30 1 330 . 31 HIS C C 176.39 0.30 1 331 . 32 ASN N N 115.59 0.30 1 332 . 32 ASN H H 8.04 0.02 1 333 . 32 ASN CA C 55.91 0.30 1 334 . 32 ASN HA H 4.38 0.02 1 335 . 32 ASN CB C 38.23 0.30 1 336 . 32 ASN HB3 H 2.72 0.02 1 337 . 32 ASN HB2 H 2.95 0.02 1 338 . 32 ASN CG C 176.10 0.30 1 339 . 32 ASN ND2 N 115.40 0.30 1 340 . 32 ASN HD21 H 7.49 0.02 2 341 . 32 ASN HD22 H 7.41 0.02 2 342 . 32 ASN C C 176.47 0.30 1 343 . 33 ILE N N 107.50 0.30 1 344 . 33 ILE H H 6.29 0.02 1 345 . 33 ILE CA C 59.64 0.30 1 346 . 33 ILE HA H 4.36 0.02 1 347 . 33 ILE CB C 38.52 0.30 1 348 . 33 ILE HB H 1.93 0.02 1 349 . 33 ILE CG1 C 25.58 0.30 1 350 . 33 ILE HG13 H 0.73 0.02 1 351 . 33 ILE HG12 H 0.93 0.02 1 352 . 33 ILE CD1 C 13.73 0.30 1 353 . 33 ILE HD1 H 0.74 0.02 1 354 . 33 ILE CG2 C 17.31 0.30 1 355 . 33 ILE HG2 H 0.72 0.02 1 356 . 33 ILE C C 174.11 0.30 1 357 . 34 LYS N N 118.40 0.30 1 358 . 34 LYS H H 7.16 0.02 1 359 . 34 LYS CA C 56.91 0.30 1 360 . 34 LYS HA H 2.31 0.02 1 361 . 34 LYS CB C 28.18 0.30 1 362 . 34 LYS HB3 H 0.70 0.02 1 363 . 34 LYS HB2 H 1.83 0.02 1 364 . 34 LYS CG C 24.72 0.30 1 365 . 34 LYS HG3 H 0.69 0.02 2 366 . 34 LYS HG2 H 0.93 0.02 2 367 . 34 LYS CD C 29.26 0.30 1 368 . 34 LYS HD3 H 1.48 0.02 1 369 . 34 LYS HD2 H 1.48 0.02 1 370 . 34 LYS CE C 42.38 0.30 1 371 . 34 LYS HE3 H 2.95 0.02 1 372 . 34 LYS HE2 H 2.95 0.02 1 373 . 34 LYS C C 173.48 0.30 1 374 . 35 LYS N N 117.33 0.30 1 375 . 35 LYS H H 7.23 0.02 1 376 . 35 LYS CA C 54.41 0.30 1 377 . 35 LYS HA H 4.88 0.02 1 378 . 35 LYS CB C 38.02 0.30 1 379 . 35 LYS HB3 H 1.65 0.02 1 380 . 35 LYS HB2 H 1.49 0.02 1 381 . 35 LYS CG C 24.86 0.30 1 382 . 35 LYS HG3 H 1.38 0.02 1 383 . 35 LYS HG2 H 1.38 0.02 1 384 . 35 LYS CD C 29.02 0.30 1 385 . 35 LYS HD3 H 1.69 0.02 2 386 . 35 LYS HD2 H 1.76 0.02 2 387 . 35 LYS CE C 42.17 0.30 1 388 . 35 LYS HE3 H 3.04 0.02 1 389 . 35 LYS HE2 H 3.04 0.02 1 390 . 35 LYS C C 174.62 0.30 1 391 . 36 THR N N 112.38 0.30 1 392 . 36 THR H H 7.99 0.02 1 393 . 36 THR CA C 58.65 0.30 1 394 . 36 THR HA H 5.52 0.02 1 395 . 36 THR CB C 71.21 0.30 1 396 . 36 THR HB H 4.04 0.02 1 397 . 36 THR CG2 C 22.75 0.30 1 398 . 36 THR HG2 H 1.20 0.02 1 399 . 36 THR C C 173.59 0.30 1 400 . 37 GLN N N 113.70 0.30 1 401 . 37 GLN H H 9.29 0.02 1 402 . 37 GLN CA C 54.86 0.30 1 403 . 37 GLN HA H 4.79 0.02 1 404 . 37 GLN CB C 31.76 0.30 1 405 . 37 GLN HB3 H 2.55 0.02 1 406 . 37 GLN HB2 H 2.55 0.02 1 407 . 37 GLN CG C 31.96 0.30 1 408 . 37 GLN HG3 H 2.40 0.02 2 409 . 37 GLN HG2 H 2.92 0.02 2 410 . 37 GLN CD C 180.55 0.30 1 411 . 37 GLN NE2 N 116.02 0.30 1 412 . 37 GLN HE21 H 8.32 0.02 2 413 . 37 GLN HE22 H 7.12 0.02 2 414 . 37 GLN C C 174.39 0.30 1 415 . 38 TRP N N 121.21 0.30 1 416 . 38 TRP H H 9.10 0.02 1 417 . 38 TRP CA C 58.27 0.30 1 418 . 38 TRP HA H 5.24 0.02 1 419 . 38 TRP CB C 31.41 0.30 1 420 . 38 TRP HB3 H 3.61 0.02 1 421 . 38 TRP HB2 H 3.14 0.02 1 422 . 38 TRP CD1 C 128.00 0.30 1 423 . 38 TRP HD1 H 7.44 0.02 1 424 . 38 TRP NE1 N 129.45 0.30 1 425 . 38 TRP HE1 H 10.28 0.02 1 426 . 38 TRP CZ2 C 114.10 0.30 1 427 . 38 TRP HZ2 H 7.07 0.02 1 428 . 38 TRP CH2 C 123.00 0.30 1 429 . 38 TRP HH2 H 6.81 0.02 1 430 . 38 TRP CZ3 C 122.00 0.30 1 431 . 38 TRP HZ3 H 6.88 0.02 1 432 . 38 TRP CE3 C 121.90 0.30 1 433 . 38 TRP HE3 H 8.31 0.02 1 434 . 38 TRP C C 177.53 0.30 1 435 . 39 GLU N N 117.39 0.30 1 436 . 39 GLU H H 8.65 0.02 1 437 . 39 GLU CA C 58.23 0.30 1 438 . 39 GLU HA H 4.17 0.02 1 439 . 39 GLU CB C 29.06 0.30 1 440 . 39 GLU HB3 H 1.75 0.02 1 441 . 39 GLU HB2 H 2.04 0.02 1 442 . 39 GLU CG C 37.12 0.30 1 443 . 39 GLU HG3 H 2.26 0.02 2 444 . 39 GLU HG2 H 2.49 0.02 2 445 . 39 GLU C C 175.31 0.30 1 446 . 40 ASP N N 125.22 0.30 1 447 . 40 ASP H H 8.32 0.02 1 448 . 40 ASP CA C 50.27 0.30 1 449 . 40 ASP HA H 2.89 0.02 1 450 . 40 ASP CB C 41.66 0.30 1 451 . 40 ASP HB3 H 2.25 0.02 1 452 . 40 ASP HB2 H 2.57 0.02 1 453 . 41 PRO CA C 62.97 0.30 1 454 . 41 PRO HA H 3.99 0.02 1 455 . 41 PRO CB C 31.12 0.30 1 456 . 41 PRO HB3 H 0.88 0.02 1 457 . 41 PRO HB2 H 0.88 0.02 1 458 . 41 PRO CG C 25.95 0.30 1 459 . 41 PRO HG3 H 0.08 0.02 2 460 . 41 PRO HG2 H 0.55 0.02 2 461 . 41 PRO CD C 49.74 0.30 1 462 . 41 PRO HD3 H 2.72 0.02 1 463 . 41 PRO HD2 H 2.72 0.02 1 464 . 41 PRO C C 177.80 0.30 1 465 . 42 ARG N N 119.35 0.30 1 466 . 42 ARG H H 8.63 0.02 1 467 . 42 ARG CA C 56.90 0.30 1 468 . 42 ARG HA H 3.91 0.02 1 469 . 42 ARG CB C 29.99 0.30 1 470 . 42 ARG HB3 H 1.82 0.02 1 471 . 42 ARG HB2 H 1.59 0.02 1 472 . 42 ARG CG C 26.67 0.30 1 473 . 42 ARG HG3 H 1.16 0.02 2 474 . 42 ARG HG2 H 1.74 0.02 2 475 . 42 ARG CD C 42.92 0.30 1 476 . 42 ARG HD3 H 2.75 0.02 1 477 . 42 ARG HD2 H 2.75 0.02 1 478 . 42 ARG NE N 84.52 0.30 1 479 . 42 ARG HE H 8.70 0.02 1 480 . 42 ARG CZ C 157.16 0.30 1 481 . 42 ARG NH2 N 73.10 0.30 2 482 . 42 ARG HH21 H 6.98 0.02 1 483 . 42 ARG C C 176.97 0.30 1 484 . 43 MET N N 116.39 0.30 1 485 . 43 MET H H 7.31 0.02 1 486 . 43 MET CA C 54.91 0.30 1 487 . 43 MET HA H 4.39 0.02 1 488 . 43 MET CB C 32.72 0.30 1 489 . 43 MET HB3 H 2.16 0.02 1 490 . 43 MET HB2 H 1.93 0.02 1 491 . 43 MET CG C 32.32 0.30 1 492 . 43 MET HG3 H 2.38 0.02 2 493 . 43 MET HG2 H 2.47 0.02 2 494 . 43 MET CE C 17.15 0.30 1 495 . 43 MET HE H 2.08 0.02 1 496 . 43 MET C C 175.79 0.30 1 497 . 44 GLN N N 119.81 0.30 1 498 . 44 GLN H H 7.61 0.02 1 499 . 44 GLN CA C 55.67 0.30 1 500 . 44 GLN HA H 4.25 0.02 1 501 . 44 GLN CB C 29.54 0.30 1 502 . 44 GLN HB3 H 2.01 0.02 1 503 . 44 GLN HB2 H 1.91 0.02 1 504 . 44 GLN CG C 33.60 0.30 1 505 . 44 GLN HG3 H 2.25 0.02 1 506 . 44 GLN HG2 H 2.25 0.02 1 507 . 44 GLN CD C 180.05 0.30 1 508 . 44 GLN NE2 N 112.28 0.30 1 509 . 44 GLN HE21 H 7.46 0.02 2 510 . 44 GLN HE22 H 6.81 0.02 2 511 . 44 GLN C C 175.30 0.30 1 512 . 45 ASN N N 119.78 0.30 1 513 . 45 ASN H H 8.31 0.02 1 514 . 45 ASN CA C 53.11 0.30 1 515 . 45 ASN HA H 4.68 0.02 1 516 . 45 ASN CB C 38.65 0.30 1 517 . 45 ASN HB3 H 2.71 0.02 2 518 . 45 ASN HB2 H 2.79 0.02 2 519 . 45 ASN CG C 176.92 0.30 1 520 . 45 ASN ND2 N 112.63 0.30 1 521 . 45 ASN HD21 H 7.55 0.02 2 522 . 45 ASN HD22 H 6.84 0.02 2 523 . 45 ASN C C 174.88 0.30 1 524 . 46 VAL N N 120.20 0.30 1 525 . 46 VAL H H 7.92 0.02 1 526 . 46 VAL CA C 61.97 0.30 1 527 . 46 VAL HA H 4.10 0.02 1 528 . 46 VAL CB C 32.58 0.30 1 529 . 46 VAL HB H 2.07 0.02 1 530 . 46 VAL CG2 C 20.70 0.30 1 531 . 46 VAL HG2 H 0.91 0.02 1 532 . 46 VAL CG1 C 20.70 0.30 1 533 . 46 VAL HG1 H 0.91 0.02 1 534 . 46 VAL C C 175.51 0.30 1 535 . 47 ALA N N 127.63 0.30 1 536 . 47 ALA H H 8.29 0.02 1 537 . 47 ALA CA C 52.16 0.30 1 538 . 47 ALA HA H 4.35 0.02 1 539 . 47 ALA CB C 19.14 0.30 1 540 . 47 ALA HB H 1.36 0.02 1 541 . 47 ALA C C 177.39 0.30 1 542 . 48 ILE N N 120.74 0.30 1 543 . 48 ILE H H 8.13 0.02 1 544 . 48 ILE CA C 60.93 0.30 1 545 . 48 ILE HA H 4.24 0.02 1 546 . 48 ILE CB C 38.50 0.30 1 547 . 48 ILE HB H 1.91 0.02 1 548 . 48 ILE CG1 C 27.11 0.30 1 549 . 48 ILE HG13 H 1.21 0.02 1 550 . 48 ILE HG12 H 1.49 0.02 1 551 . 48 ILE CD1 C 12.75 0.30 1 552 . 48 ILE HD1 H 0.86 0.02 1 553 . 48 ILE CG2 C 17.53 0.30 1 554 . 48 ILE HG2 H 0.92 0.02 1 555 . 48 ILE C C 176.45 0.30 1 556 . 49 THR N N 117.60 0.30 1 557 . 49 THR H H 8.14 0.02 1 558 . 49 THR CA C 61.37 0.30 1 559 . 49 THR HA H 4.38 0.02 1 560 . 49 THR CB C 69.70 0.30 1 561 . 49 THR HB H 4.27 0.02 1 562 . 49 THR CG2 C 21.32 0.30 1 563 . 49 THR HG2 H 1.19 0.02 1 564 . 49 THR C C 174.01 0.30 1 565 . 50 GLY N N 117.59 0.30 1 566 . 50 GLY H H 7.93 0.02 1 567 . 50 GLY CA C 46.03 0.30 1 568 . 50 GLY HA3 H 3.78 0.02 1 569 . 50 GLY HA2 H 3.78 0.02 1 stop_ save_ save_shift_set_for_molecule_B _Saveframe_category assigned_chemical_shifts _Details ; Resonances for the first two residues (GS), which were vector derived, were not observed in HN-detect experiments. Resonances for Ser 607 were obtained from Ha detect experiments. Residues leu 608 - thr 613 exist in multiple conformations on the NMR timescale due to cis/trans isomerization at the leu 608 - pro 609 and ile - 610 - pro 611 peptide bonds. Only chemical shifts for the major conformer are reported. ; loop_ _Sample_label $Sample_3 $Sample_4 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'rENaC bP2 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 . 1 GLY CA C 43.00 0.30 1 2 . 1 GLY HA3 H 3.90 0.02 1 3 . 1 GLY HA2 H 3.90 0.02 1 4 . 2 SER N N 115.93 0.30 1 5 . 2 SER CA C 57.86 0.30 1 6 . 2 SER HA H 4.61 0.02 1 7 . 2 SER CB C 63.77 0.30 1 8 . 2 SER HB3 H 3.89 0.02 1 9 . 2 SER HB2 H 3.89 0.02 1 10 . 2 SER C C 174.34 0.30 1 11 . 3 THR N N 116.93 0.30 1 12 . 3 THR H H 8.31 0.02 1 13 . 3 THR CA C 61.48 0.30 1 14 . 3 THR HA H 4.38 0.02 1 15 . 3 THR CB C 69.44 0.30 1 16 . 3 THR HB H 4.21 0.02 1 17 . 3 THR CG2 C 21.55 0.30 1 18 . 3 THR HG2 H 1.21 0.02 1 19 . 3 THR C C 173.97 0.30 1 20 . 4 LEU N N 126.44 0.30 1 21 . 4 LEU H H 8.27 0.02 1 22 . 4 LEU CA C 52.77 0.30 1 23 . 4 LEU HA H 4.62 0.02 1 24 . 4 LEU CB C 41.62 0.30 1 25 . 4 LEU HB3 H 1.58 0.02 2 26 . 4 LEU HB2 H 1.54 0.02 2 27 . 4 LEU CG C 26.95 0.30 1 28 . 4 LEU HG H 1.68 0.02 1 29 . 4 LEU CD1 C 23.12 0.30 2 30 . 4 LEU HD1 H 0.90 0.02 2 31 . 4 LEU CD2 C 24.97 0.30 2 32 . 4 LEU HD2 H 0.94 0.02 2 33 . 5 PRO N N 136.28 0.30 1 34 . 5 PRO CA C 62.43 0.30 1 35 . 5 PRO HA H 4.41 0.02 1 36 . 5 PRO CB C 31.61 0.30 1 37 . 5 PRO HB3 H 1.79 0.02 1 38 . 5 PRO HB2 H 2.18 0.02 1 39 . 5 PRO CG C 27.12 0.30 1 40 . 5 PRO HG3 H 1.95 0.02 1 41 . 5 PRO HG2 H 1.95 0.02 1 42 . 5 PRO CD C 50.21 0.30 1 43 . 5 PRO HD3 H 3.83 0.02 2 44 . 5 PRO HD2 H 3.59 0.02 2 45 . 5 PRO C C 176.19 0.30 1 46 . 6 ILE N N 122.91 0.30 1 47 . 6 ILE H H 8.19 0.02 1 48 . 6 ILE CA C 58.34 0.30 1 49 . 6 ILE HA H 4.34 0.02 1 50 . 6 ILE CB C 38.23 0.30 1 51 . 6 ILE HB H 1.82 0.02 1 52 . 6 ILE CG1 C 26.99 0.30 1 53 . 6 ILE HG13 H 1.55 0.02 2 54 . 6 ILE HG12 H 1.21 0.02 2 55 . 6 ILE CD1 C 12.62 0.30 1 56 . 6 ILE HD1 H 0.89 0.02 1 57 . 6 ILE CG2 C 17.04 0.30 1 58 . 6 ILE HG2 H 0.95 0.02 1 59 . 7 PRO N N 140.50 0.30 1 60 . 7 PRO CA C 62.99 0.30 1 61 . 7 PRO HA H 4.34 0.02 1 62 . 7 PRO CB C 31.98 0.30 1 63 . 7 PRO HB3 H 1.85 0.02 1 64 . 7 PRO HB2 H 2.21 0.02 1 65 . 7 PRO CG C 26.91 0.30 1 66 . 7 PRO HG3 H 1.68 0.02 2 67 . 7 PRO HG2 H 1.72 0.02 2 68 . 7 PRO CD C 50.58 0.30 1 69 . 7 PRO HD3 H 3.32 0.02 2 70 . 7 PRO HD2 H 3.75 0.02 2 71 . 7 PRO C C 176.83 0.30 1 72 . 8 GLY N N 109.06 0.30 1 73 . 8 GLY H H 8.46 0.02 1 74 . 8 GLY CA C 44.98 0.30 1 75 . 8 GLY HA3 H 3.96 0.02 2 76 . 8 GLY HA2 H 4.04 0.02 2 77 . 8 GLY C C 173.97 0.30 1 78 . 9 THR N N 115.17 0.30 1 79 . 9 THR H H 7.78 0.02 1 80 . 9 THR CA C 59.34 0.30 1 81 . 9 THR HA H 4.72 0.02 1 82 . 9 THR CB C 69.45 0.30 1 83 . 9 THR HB H 4.29 0.02 1 84 . 9 THR CG2 C 21.51 0.30 1 85 . 9 THR HG2 H 1.34 0.02 1 86 . 10 PRO N N 139.57 0.30 1 87 . 10 PRO CA C 62.04 0.30 1 88 . 10 PRO HA H 4.91 0.02 1 89 . 10 PRO CB C 30.62 0.30 1 90 . 10 PRO HB3 H 1.94 0.02 1 91 . 10 PRO HB2 H 2.38 0.02 1 92 . 10 PRO CG C 27.00 0.30 1 93 . 10 PRO HG3 H 2.04 0.02 1 94 . 10 PRO HG2 H 2.04 0.02 1 95 . 10 PRO CD C 50.94 0.30 1 96 . 10 PRO HD3 H 3.74 0.02 2 97 . 10 PRO HD2 H 3.91 0.02 2 98 . 11 PRO N N 134.98 0.30 1 99 . 11 PRO CA C 60.93 0.30 1 100 . 11 PRO HA H 3.71 0.02 1 101 . 11 PRO CB C 27.77 0.30 1 102 . 11 PRO HB3 H 0.71 0.02 1 103 . 11 PRO HB2 H -0.06 0.02 1 104 . 11 PRO CG C 25.70 0.30 1 105 . 11 PRO HG3 H 1.24 0.02 2 106 . 11 PRO HG2 H 0.58 0.02 2 107 . 11 PRO CD C 48.72 0.30 1 108 . 11 PRO HD3 H 3.21 0.02 2 109 . 11 PRO HD2 H 3.06 0.02 2 110 . 12 PRO N N 133.83 0.30 1 111 . 12 PRO CA C 62.36 0.30 1 112 . 12 PRO HA H 3.85 0.02 1 113 . 12 PRO CB C 31.49 0.30 1 114 . 12 PRO HB3 H 1.11 0.02 1 115 . 12 PRO HB2 H 1.90 0.02 1 116 . 12 PRO CG C 27.53 0.30 1 117 . 12 PRO HG3 H 0.96 0.02 2 118 . 12 PRO HG2 H 1.10 0.02 2 119 . 12 PRO CD C 48.55 0.30 1 120 . 12 PRO HD3 H 1.34 0.02 2 121 . 12 PRO HD2 H 2.23 0.02 2 122 . 12 PRO C C 175.05 0.30 1 123 . 13 ASN N N 121.36 0.30 1 124 . 13 ASN H H 8.34 0.02 1 125 . 13 ASN CA C 52.95 0.30 1 126 . 13 ASN HA H 4.39 0.02 1 127 . 13 ASN CB C 38.52 0.30 1 128 . 13 ASN HB3 H 2.77 0.02 1 129 . 13 ASN HB2 H 2.77 0.02 1 130 . 13 ASN CG C 176.17 0.30 1 131 . 13 ASN ND2 N 113.38 0.30 1 132 . 13 ASN HD21 H 7.01 0.02 2 133 . 13 ASN HD22 H 7.72 0.02 2 134 . 13 ASN C C 176.53 0.30 1 135 . 14 TYR N N 125.94 0.30 1 136 . 14 TYR H H 9.15 0.02 1 137 . 14 TYR CA C 61.95 0.30 1 138 . 14 TYR HA H 3.56 0.02 1 139 . 14 TYR CB C 39.46 0.30 1 140 . 14 TYR HB3 H 2.83 0.02 1 141 . 14 TYR HB2 H 2.69 0.02 1 142 . 14 TYR CD1 C 132.38 0.30 2 143 . 14 TYR HD1 H 6.69 0.02 2 144 . 14 TYR CE1 C 117.71 0.30 2 145 . 14 TYR HE1 H 6.53 0.02 2 146 . 14 TYR C C 176.11 0.30 1 147 . 15 ASP N N 115.02 0.30 1 148 . 15 ASP H H 8.34 0.02 1 149 . 15 ASP CA C 55.28 0.30 1 150 . 15 ASP HA H 4.43 0.02 1 151 . 15 ASP CB C 39.97 0.30 1 152 . 15 ASP HB3 H 2.70 0.02 2 153 . 15 ASP HB2 H 2.75 0.02 2 154 . 15 ASP C C 176.11 0.30 1 155 . 16 SER N N 115.53 0.30 1 156 . 16 SER H H 7.83 0.02 1 157 . 16 SER CA C 58.18 0.30 1 158 . 16 SER HA H 4.51 0.02 1 159 . 16 SER CB C 64.14 0.30 1 160 . 16 SER HB3 H 3.87 0.02 2 161 . 16 SER HB2 H 3.95 0.02 2 162 . 16 SER C C 173.35 0.30 1 163 . 17 LEU N N 127.75 0.30 1 164 . 17 LEU H H 6.98 0.02 1 165 . 17 LEU CA C 56.41 0.30 1 166 . 17 LEU HA H 3.98 0.02 1 167 . 17 LEU CB C 41.94 0.30 1 168 . 17 LEU HB3 H 1.34 0.02 1 169 . 17 LEU HB2 H 1.49 0.02 1 170 . 17 LEU CG C 26.21 0.30 1 171 . 17 LEU HG H 1.65 0.02 1 172 . 17 LEU CD1 C 26.50 0.30 1 173 . 17 LEU HD1 H 0.56 0.02 1 174 . 17 LEU CD2 C 22.42 0.30 1 175 . 17 LEU HD2 H 0.74 0.02 1 stop_ save_ ######################## # Coupling constants # ######################## save_W_JHNHa _Saveframe_category coupling_constants _Details . loop_ _Sample_label $Sample_1 $Sample_2 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'rNedd4 WWIII domain' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 4 VAL H 4 VAL HA 6.79 . . 1.00 2 3JHNHA 6 SER H 6 SER HA 6.06 . . 1.00 3 3JHNHA 16 TRP H 16 TRP HA 8.31 . . 1.00 4 3JHNHA 17 GLU H 17 GLU HA 8.22 . . 1.00 5 3JHNHA 18 GLU H 18 GLU HA 8.23 . . 1.00 6 3JHNHA 21 HIS H 21 HIS HA 6.51 . . 1.00 7 3JHNHA 22 THR H 22 THR HA 3.74 . . 1.00 8 3JHNHA 23 ASP H 23 ASP HA 8.09 . . 1.00 9 3JHNHA 25 ARG H 25 ARG HA 6.40 . . 1.00 10 3JHNHA 26 VAL H 26 VAL HA 6.77 . . 1.00 11 3JHNHA 27 PHE H 27 PHE HA 7.35 . . 1.00 12 3JHNHA 28 PHE H 28 PHE HA 8.85 . . 1.00 13 3JHNHA 29 ILE H 29 ILE HA 8.63 . . 1.00 14 3JHNHA 30 ASN H 30 ASN HA 8.95 . . 1.00 15 3JHNHA 33 ILE H 33 ILE HA 9.50 . . 1.00 16 3JHNHA 34 LYS H 34 LYS HA 6.12 . . 1.00 17 3JHNHA 35 LYS H 35 LYS HA 8.02 . . 1.00 18 3JHNHA 36 THR H 36 THR HA 8.69 . . 1.00 19 3JHNHA 37 GLN H 37 GLN HA 6.47 . . 1.00 20 3JHNHA 38 TRP H 38 TRP HA 5.69 . . 1.00 21 3JHNHA 39 GLU H 39 GLU HA 4.34 . . 1.00 22 3JHNHA 42 ARG H 42 ARG HA 6.05 . . 1.00 23 3JHNHA 43 MET H 43 MET HA 7.50 . . 1.00 24 3JHNHA 45 ASN H 45 ASN HA 6.40 . . 1.00 25 3JHNHA 46 VAL H 46 VAL HA 6.92 . . 1.00 26 3JHNHA 47 ALA H 47 ALA HA 5.67 . . 1.00 27 3JHNHA 48 ILE H 48 ILE HA 7.13 . . 1.00 28 3JHNHA 50 GLY H 50 GLY HA 7.02 . . 1.00 stop_ save_ save_W_long_range_Jcc _Saveframe_category coupling_constants _Details . loop_ _Sample_label $Sample_1 $Sample_2 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'rNedd4 WWIII domain' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JCACD1 9 LEU CA 9 LEU CD1 3.49 . . 0.06 2 3JCACD2 9 LEU CA 9 LEU CD2 1.68 . . 0.01 3 2JCBCD1 9 LEU CB 9 LEU CD1 1.18 . . 0.03 4 2JCBCD2 9 LEU CB 9 LEU CD2 0.30 . . 0.04 5 3JCACD1 12 LEU CA 12 LEU CD1 1.10 . . 0.03 6 3JCACD2 12 LEU CA 12 LEU CD2 3.66 . . 0.02 7 2JCBCD1 12 LEU CB 12 LEU CD1 0.48 . . 0.07 8 2JCBCD2 12 LEU CB 12 LEU CD2 0.85 . . 0.11 9 2JCACG2 20 THR CA 20 THR CG2 2.29 . . 0.01 10 1JCBCG2 20 THR CB 20 THR CG2 3.61 . . 0.00 11 1JCBCG2 22 THR CB 22 THR CG2 3.56 . . 0.00 12 2JCACG1 26 VAL CA 26 VAL CG1 0.48 . . 0.02 13 2JCACG2 26 VAL CA 26 VAL CG2 0.43 . . 0.03 14 1JCBCG1 26 VAL CB 26 VAL CG1 0.59 . . 0.02 15 1JCBCG2 26 VAL CB 26 VAL CG2 0.43 . . 0.03 16 3JCCG1 26 VAL C 26 VAL CG1 0.38 . . 0.03 17 3JCCG2 26 VAL C 26 VAL CG2 0.33 . . 0.03 18 2JCACG2 29 ILE CA 29 ILE CG2 1.25 . . 0.02 19 3JCACD1 29 ILE CA 29 ILE CD1 3.15 . . 0.01 20 2JCBCD1 29 ILE CB 29 ILE CD1 0.52 . . 0.08 21 2JCG1CG2 29 ILE CG1 29 ILE CG2 0.48 . . 0.06 22 3JCACD1 33 ILE CA 33 ILE CD1 3.59 . . 0.01 23 2JCACG2 33 ILE CA 33 ILE CG2 0.31 . . 0.04 24 1JCBCG2 33 ILE CB 33 ILE CG2 1.21 . . 0.01 25 2JCBCD1 33 ILE CB 33 ILE CD1 0.69 . . 0.06 26 3JCG2CD1 33 ILE CG2 33 ILE CD1 1.36 . . 0.03 27 3JCD1CG2 33 ILE CD1 33 ILE CG2 1.28 . . 0.01 28 3JCCG2 33 ILE C 33 ILE CG2 0.41 . . 0.03 29 2JCACG2 36 THR CA 36 THR CG2 0.60 . . 0.07 30 1JCBCG2 36 THR CB 36 THR CG2 2.79 . . 0.01 31 1JCACB 47 ALA CA 47 ALA CB 0.39 . . 0.01 32 2JCCB 47 ALA C 47 ALA CB 0.38 . . 0.01 33 2JCACG2 48 ILE CA 48 ILE CG2 0.69 . . 0.01 34 3JCACD1 48 ILE CA 48 ILE CD1 3.08 . . 0.00 35 2JCBCD1 48 ILE CB 48 ILE CD1 0.87 . . 0.01 36 2JCBCG2 48 ILE CB 48 ILE CG2 0.74 . . 0.01 37 2JCG1CG2 48 ILE CG1 48 ILE CG2 0.51 . . 0.01 38 3JCG2CD1 48 ILE CG2 48 ILE CD1 1.60 . . 0.01 39 3JCD1CG2 48 ILE CD1 48 ILE CG2 1.48 . . 0.00 40 3JCCG2 48 ILE C 48 ILE CG2 0.40 . . 0.01 41 2JCACG2 49 THR CA 49 THR CG2 0.99 . . 0.01 42 1JCBCG2 49 THR CB 49 THR CG2 4.27 . . 0.00 stop_ save_ save_B_JHNHa _Saveframe_category coupling_constants _Details . loop_ _Sample_label $Sample_3 $Sample_4 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'rENaC bP2 peptide' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 8 GLY H 8 GLY HA 6.43 . . 1.00 2 3JHNHA 13 ASN H 13 ASN HA 4.11 . . 1.00 3 3JHNHA 14 TYR H 14 TYR HA 4.68 . . 1.00 4 3JHNHA 15 ASP H 15 ASP HA 4.79 . . 1.00 5 3JHNHA 17 LEU H 17 LEU HA 5.98 . . 1.00 stop_ save_ save_B_Jhahb _Saveframe_category coupling_constants _Details . loop_ _Sample_label $Sample_3 $Sample_4 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'rENaC bP2 peptide' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHAHB 3 THR HA 3 THR HB 6.50 . . 1.00 2 3JHAHB 5 PRO HA 5 PRO HB1 8.36 . . 1.00 3 3JHAHB 5 PRO HA 5 PRO HB2 5.84 . . 1.00 4 3JHAHB 6 ILE HA 6 ILE HB 9.34 . . 1.00 5 3JHAHB 7 PRO HA 7 PRO HB1 7.95 . . 1.00 6 3JHAHB 7 PRO HA 7 PRO HB2 6.80 . . 1.00 7 3JHAHB 10 PRO HA 10 PRO HB1 8.78 . . 1.00 8 3JHAHB 10 PRO HA 10 PRO HB2 4.38 . . 1.00 9 3JHAHB 11 PRO HA 11 PRO HB1 6.58 . . 1.00 10 3JHAHB 11 PRO HA 11 PRO HB2 4.06 . . 1.00 11 3JHAHB 12 PRO HA 12 PRO HB1 6.96 . . 1.00 12 3JHAHB 12 PRO HA 12 PRO HB2 8.19 . . 1.00 13 3JHAHB 14 TYR HA 14 TYR HB2 9.64 . . 1.00 14 3JHAHB 17 LEU HA 17 LEU HB1 12.57 . . 1.00 stop_ save_