data_18971 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and dynamics of a human Nedd4 WW domain-ENaC complex ; _BMRB_accession_number 18971 _BMRB_flat_file_name bmr18971.str _Entry_type original _Submission_date 2013-01-23 _Accession_date 2013-01-23 _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 Bobby Romel . . 2 Medini Karima . . 3 Neudecker Philipp . . 4 Lee Verne . . 5 MacDonald Fiona J. . 6 Brimble Margaret A. . 7 Lott 'J. Shaun' . . 8 Dingley Andrew J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 heteronucl_NOE 3 T1_relaxation 3 T2_relaxation 3 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 315 "13C chemical shifts" 219 "15N chemical shifts" 60 "T1 relaxation values" 102 "T2 relaxation values" 102 "order parameters" 34 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-09 update BMRB 'update entry citation' 2013-06-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and dynamics of human Nedd4-1 WW3 in complex with the ENaC PY motif.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23665454 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bobby Romel . . 2 Medini Karima . . 3 Neudecker Philipp . . 4 Lee 'Tet Verne' . . 5 Brimble Margaret A. . 6 McDonald Fiona J. . 7 Lott 'J. Shaun' . . 8 Dingley Andrew J. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1834 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1632 _Page_last 1641 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'WW3*-aENaC PY peptide complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Nedd4_WW3*_domain $Nedd4_WW3-_domain alpha_ENaC_PY_peptide $alpha_ENaC_PY_peptide 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_Nedd4_WW3-_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Nedd4_WW3*_domain _Molecular_mass 4971.661 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; GSMEQGFLPKGWEVRHAPNG RPFFIDHNTKTTTWEDPRLK IPA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 416 GLY 2 417 SER 3 418 MET 4 419 GLU 5 420 GLN 6 421 GLY 7 422 PHE 8 423 LEU 9 424 PRO 10 425 LYS 11 426 GLY 12 427 TRP 13 428 GLU 14 429 VAL 15 430 ARG 16 431 HIS 17 432 ALA 18 433 PRO 19 434 ASN 20 435 GLY 21 436 ARG 22 437 PRO 23 438 PHE 24 439 PHE 25 440 ILE 26 441 ASP 27 442 HIS 28 443 ASN 29 444 THR 30 445 LYS 31 446 THR 32 447 THR 33 448 THR 34 449 TRP 35 450 GLU 36 451 ASP 37 452 PRO 38 453 ARG 39 454 LEU 40 455 LYS 41 456 ILE 42 457 PRO 43 458 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 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 BMRB 16574 PROTEIN 95.35 49 97.56 100.00 7.33e-21 BMRB 16575 NEDD4-WW3 95.35 49 97.56 100.00 7.33e-21 PDB 2KPZ "Human Nedd4 3rd Ww Domain Complex With The Human T-Cell Leukemia Virus 1 Gag-Pro Poliprotein Derived Peptide Sdpqipppyvep" 95.35 49 97.56 100.00 7.33e-21 PDB 2KQ0 "Human Nedd4 3rd Ww Domain Complex With Ebola Zaire Virus Matrix Protein Vp40 Derived Peptide Ilptappeymea" 95.35 49 97.56 100.00 7.33e-21 PDB 2M3O "Structure And Dynamics Of A Human Nedd4 Ww Domain-enac Complex" 100.00 43 100.00 100.00 5.72e-23 PDB 4N7F "Crystal Structure Of 3rd Ww Domain Of Human Nedd4-1" 81.40 38 97.14 97.14 3.90e-16 REF XP_010008470 "PREDICTED: E3 ubiquitin-protein ligase NEDD4-like, partial [Nestor notabilis]" 95.35 281 97.56 97.56 1.75e-19 REF XP_011758823 "PREDICTED: E3 ubiquitin-protein ligase NEDD4 [Macaca nemestrina]" 95.35 1335 97.56 100.00 8.08e-20 REF XP_012325247 "PREDICTED: E3 ubiquitin-protein ligase NEDD4 [Aotus nancymaae]" 93.02 890 100.00 100.00 4.56e-19 stop_ save_ save_alpha_ENaC_PY_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alpha_ENaC_PY_peptide _Molecular_mass 1058.196 _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence TAPPPAYATLG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 THR 2 2 ALA 3 3 PRO 4 4 PRO 5 5 PRO 6 6 ALA 7 7 TYR 8 8 ALA 9 9 THR 10 10 LEU 11 11 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P37088 'Amiloride-sensitive sodium channel subunit alpha' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Nedd4_WW3-_domain Humans 9606 Eukaryota Metazoa Homo sapiens $alpha_ENaC_PY_peptide Humans 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 $Nedd4_WW3-_domain 'recombinant technology' . Escherichia coli ROSETTA2(DE3)pLysS pET42 $alpha_ENaC_PY_peptide 'chemical synthesis' . chemical synthesis . . 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 $Nedd4_WW3-_domain 1.1 mM '[U-99% 13C; U-99% 15N]' $alpha_ENaC_PY_peptide 2.2 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' TSP 1 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nedd4_WW3-_domain 3.0 mM 'natural abundance' $alpha_ENaC_PY_peptide 1.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' TSP 1.0 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nedd4_WW3-_domain 1.61 mM '[U-99% 15N]' $alpha_ENaC_PY_peptide 4.38 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' TSP 1 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1pl3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 2.07 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Relax _Saveframe_category software _Name Relax _Version 2.0.0 loop_ _Vendor _Address _Electronic_address 'd'Auvergne, E. J. and Gooley, P. R.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Direct Drive' _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Direct Drive' _Field_strength 900 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBCA(CO)NH' _Sample_label $sample_2 save_ save_2D_C(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D C(CO)NH' _Sample_label $sample_2 save_ save_2D_HNCO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCO' _Sample_label $sample_2 save_ save_2D_HNCACB_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCACB' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_15N/13C-EDITED_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N/13C-EDITED NOESY' _Sample_label $sample_2 save_ save_2D_13C-edited/filtered_NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-edited/filtered NOESY' _Sample_label $sample_2 save_ save_2D_long-range_HNCO_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D long-range HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_R2_relaxation_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N R2 relaxation' _Sample_label $sample_3 save_ save_2D_1H-15N_R1_relaxation_26 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N R1 relaxation' _Sample_label $sample_3 save_ save_2D_1H-15N_heteronuclear_NOE_27 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N heteronuclear NOE' _Sample_label $sample_3 save_ save_2D_1H-15N_R1rho_relaxation_28 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N R1rho relaxation' _Sample_label $sample_3 save_ save_2D_1H-15N_R1_relaxation_29 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N R1 relaxation' _Sample_label $sample_3 save_ save_2D_1H-15N_heteronuclear_NOE_30 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N heteronuclear NOE' _Sample_label $sample_3 save_ save_2D_1H-15N_R1rho_relaxation_31 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N R1rho relaxation' _Sample_label $sample_3 save_ save_2D_1H-15N_R1_relaxation_32 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N R1 relaxation' _Sample_label $sample_3 save_ save_2D_1H-15N_heteronuclear_NOE_33 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N heteronuclear NOE' _Sample_label $sample_3 save_ save_3D_HCAN_34 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCAN' _Sample_label $sample_1 save_ save_2D_HCAN_35 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HCAN' _Sample_label $sample_2 save_ save_2D_HBCBCGCDHD_36 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHD' _Sample_label $sample_1 save_ save_2D_HBCBCGCDCEHE_37 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE' _Sample_label $sample_1 save_ save_2D_HBCBCACONHAN_38 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCACONHAN' _Sample_label $sample_2 save_ save_2D_HBCBCACONHACA_39 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCACONHACA' _Sample_label $sample_2 save_ save_2D_15N_CPMG_dispersion_40 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N CPMG dispersion' _Sample_label $sample_3 save_ save_2D_15N_CPMG_dispersion_41 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N CPMG dispersion' _Sample_label $sample_3 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' 0.02 . M pH 6.5 . pH pressure 1 . atm temperature 298 . 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 TSP C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 TSP N 15 'methyl protons' ppm 0 internal 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '2D HBCBCGCDHD' '2D HBCBCGCDCEHE' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Nedd4_WW3*_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 1 416 1 GLY HA2 H 3.886 0.000 2 2 416 1 GLY C C 176.768 0.000 1 3 416 1 GLY CA C 43.629 0.002 1 4 416 1 GLY N N 115.565 0.000 1 5 417 2 SER H H 7.225 0.000 1 6 417 2 SER HA H 4.501 0.000 1 7 417 2 SER HB2 H 3.859 0.000 2 8 417 2 SER HB3 H 3.910 0.000 2 9 417 2 SER CA C 58.637 0.000 1 10 417 2 SER CB C 63.931 0.005 1 11 417 2 SER N N 117.926 0.000 1 12 418 3 MET H H 7.443 0.000 1 13 418 3 MET HA H 4.482 0.000 1 14 418 3 MET HB2 H 2.038 0.000 2 15 418 3 MET HB3 H 2.100 0.000 2 16 418 3 MET HG2 H 2.541 0.000 2 17 418 3 MET HG3 H 2.613 0.000 2 18 418 3 MET C C 176.710 0.000 1 19 418 3 MET CA C 56.041 0.000 1 20 418 3 MET CB C 32.668 0.000 1 21 418 3 MET CG C 32.082 0.000 1 22 418 3 MET N N 121.646 0.000 1 23 419 4 GLU H H 8.500 0.000 1 24 419 4 GLU HA H 4.212 0.000 1 25 419 4 GLU HB2 H 1.961 0.000 2 26 419 4 GLU HB3 H 2.042 0.000 2 27 419 4 GLU HG2 H 2.272 0.000 2 28 419 4 GLU HG3 H 2.272 0.000 2 29 419 4 GLU C C 176.711 0.000 1 30 419 4 GLU CA C 57.199 0.000 1 31 419 4 GLU CB C 29.918 0.004 1 32 419 4 GLU CG C 36.459 0.000 1 33 419 4 GLU N N 121.775 0.000 1 34 420 5 GLN H H 8.287 0.000 1 35 420 5 GLN HA H 4.299 0.000 1 36 420 5 GLN HB2 H 2.114 0.000 2 37 420 5 GLN HB3 H 1.959 0.000 2 38 420 5 GLN HG2 H 2.361 0.000 2 39 420 5 GLN HG3 H 2.361 0.000 2 40 420 5 GLN HE21 H 7.527 0.000 2 41 420 5 GLN HE22 H 6.894 0.000 2 42 420 5 GLN C C 176.358 0.000 1 43 420 5 GLN CA C 56.088 0.000 1 44 420 5 GLN CB C 29.597 0.008 1 45 420 5 GLN CG C 33.994 0.000 1 46 420 5 GLN N N 120.291 0.000 1 47 420 5 GLN NE2 N 112.321 0.000 1 48 421 6 GLY H H 8.273 0.000 1 49 421 6 GLY HA2 H 3.860 0.000 2 50 421 6 GLY HA3 H 3.860 0.000 2 51 421 6 GLY C C 173.690 0.000 1 52 421 6 GLY CA C 45.055 0.000 1 53 421 6 GLY N N 108.631 0.000 1 54 422 7 PHE H H 8.040 0.000 1 55 422 7 PHE HA H 4.640 0.000 1 56 422 7 PHE HB2 H 2.969 0.000 2 57 422 7 PHE HB3 H 3.230 0.000 2 58 422 7 PHE HD1 H 7.285 0.000 3 59 422 7 PHE HD2 H 7.285 0.000 3 60 422 7 PHE HE1 H 7.372 0.000 3 61 422 7 PHE HE2 H 7.372 0.000 3 62 422 7 PHE C C 176.194 0.000 1 63 422 7 PHE CA C 57.267 0.000 1 64 422 7 PHE CB C 39.305 0.012 1 65 422 7 PHE N N 119.222 0.000 1 66 423 8 LEU H H 8.593 0.000 1 67 423 8 LEU HA H 4.240 0.000 1 68 423 8 LEU HB2 H 1.500 0.000 2 69 423 8 LEU HB3 H 1.789 0.000 2 70 423 8 LEU HG H 1.062 0.000 1 71 423 8 LEU HD1 H 0.859 0.000 0 72 423 8 LEU HD2 H 0.859 0.000 0 73 423 8 LEU C C 174.266 0.000 1 74 423 8 LEU CA C 53.167 0.000 1 75 423 8 LEU CB C 41.996 0.006 1 76 423 8 LEU CG C 26.045 0.000 1 77 423 8 LEU CD1 C 23.962 0.000 2 78 423 8 LEU CD2 C 23.962 0.000 2 79 423 8 LEU N N 123.164 0.000 1 80 424 9 PRO HA H 4.491 0.000 1 81 424 9 PRO HB2 H 1.936 0.000 2 82 424 9 PRO HB3 H 2.400 0.000 2 83 424 9 PRO HG2 H 1.643 0.000 2 84 424 9 PRO HG3 H 1.217 0.000 2 85 424 9 PRO HD2 H 3.328 0.000 2 86 424 9 PRO HD3 H 2.733 0.000 2 87 424 9 PRO C C 175.593 0.000 1 88 424 9 PRO CA C 61.987 0.000 1 89 424 9 PRO CB C 31.277 0.010 1 90 424 9 PRO CG C 26.937 0.000 1 91 424 9 PRO CD C 50.037 0.001 1 92 424 9 PRO N N 134.105 0.000 1 93 425 10 LYS H H 8.462 0.000 1 94 425 10 LYS HA H 4.224 0.000 1 95 425 10 LYS HB2 H 1.895 0.000 2 96 425 10 LYS HB3 H 1.948 0.000 2 97 425 10 LYS HG2 H 1.641 0.000 2 98 425 10 LYS HG3 H 1.585 0.000 2 99 425 10 LYS HD2 H 1.786 0.000 2 100 425 10 LYS HD3 H 1.786 0.000 2 101 425 10 LYS HE2 H 3.066 0.000 2 102 425 10 LYS HE3 H 3.066 0.000 2 103 425 10 LYS C C 178.817 0.000 1 104 425 10 LYS CA C 58.361 0.000 1 105 425 10 LYS CB C 32.455 0.003 1 106 425 10 LYS CG C 24.764 0.003 1 107 425 10 LYS CD C 29.369 0.000 1 108 425 10 LYS CE C 42.181 0.000 1 109 425 10 LYS N N 121.258 0.000 1 110 426 11 GLY H H 9.200 0.000 1 111 426 11 GLY HA2 H 4.354 0.000 2 112 426 11 GLY HA3 H 3.937 0.000 2 113 426 11 GLY C C 172.319 0.000 1 114 426 11 GLY CA C 45.834 0.004 1 115 426 11 GLY N N 114.163 0.000 1 116 427 12 TRP H H 7.940 0.000 1 117 427 12 TRP HA H 6.282 0.000 1 118 427 12 TRP HB2 H 3.179 0.000 2 119 427 12 TRP HB3 H 3.367 0.000 2 120 427 12 TRP HD1 H 7.367 0.000 1 121 427 12 TRP HE1 H 10.415 0.000 1 122 427 12 TRP HZ2 H 7.185 0.000 1 123 427 12 TRP C C 177.437 0.000 1 124 427 12 TRP CA C 56.114 0.000 1 125 427 12 TRP CB C 31.792 0.027 1 126 427 12 TRP N N 117.554 0.000 1 127 427 12 TRP NE1 N 130.130 0.000 1 128 428 13 GLU H H 9.384 0.000 1 129 428 13 GLU HA H 4.862 0.000 1 130 428 13 GLU HB2 H 2.102 0.000 2 131 428 13 GLU HB3 H 2.102 0.000 2 132 428 13 GLU HG2 H 2.375 0.000 2 133 428 13 GLU HG3 H 2.220 0.000 2 134 428 13 GLU C C 173.319 0.000 1 135 428 13 GLU CA C 55.107 0.000 1 136 428 13 GLU CB C 35.349 0.000 1 137 428 13 GLU CG C 37.063 0.000 1 138 428 13 GLU N N 120.564 0.000 1 139 429 14 VAL H H 8.562 0.000 1 140 429 14 VAL HA H 4.847 0.000 1 141 429 14 VAL HB H 1.841 0.000 1 142 429 14 VAL HG1 H 0.564 0.000 0 143 429 14 VAL HG2 H 0.783 0.000 0 144 429 14 VAL C C 174.442 0.000 1 145 429 14 VAL CA C 59.597 0.000 1 146 429 14 VAL CB C 34.468 0.000 1 147 429 14 VAL CG1 C 22.424 0.000 2 148 429 14 VAL CG2 C 19.523 0.000 2 149 429 14 VAL N N 122.498 0.000 1 150 430 15 ARG H H 7.905 0.000 1 151 430 15 ARG HA H 4.377 0.000 1 152 430 15 ARG HB2 H 1.476 0.000 2 153 430 15 ARG HB3 H 0.575 0.000 2 154 430 15 ARG HG2 H 1.568 0.000 2 155 430 15 ARG HG3 H 1.175 0.000 2 156 430 15 ARG HD2 H 3.264 0.000 2 157 430 15 ARG HD3 H 2.764 0.000 2 158 430 15 ARG HE H 7.140 0.000 1 159 430 15 ARG C C 172.794 0.000 1 160 430 15 ARG CA C 54.059 0.000 1 161 430 15 ARG CB C 34.812 0.002 1 162 430 15 ARG CG C 28.049 0.001 1 163 430 15 ARG CD C 43.629 0.002 1 164 430 15 ARG CZ C 169.519 0.000 1 165 430 15 ARG N N 126.486 0.000 1 166 430 15 ARG NE N 84.435 0.000 1 167 431 16 HIS H H 8.321 0.000 1 168 431 16 HIS HA H 5.059 0.000 1 169 431 16 HIS HB2 H 2.931 0.000 2 170 431 16 HIS HB3 H 2.854 0.000 2 171 431 16 HIS HD2 H 6.801 0.000 1 172 431 16 HIS C C 176.008 0.000 1 173 431 16 HIS CA C 56.778 0.000 1 174 431 16 HIS CB C 31.564 0.002 1 175 431 16 HIS N N 116.371 0.000 1 176 432 17 ALA H H 9.339 0.000 1 177 432 17 ALA HA H 4.702 0.000 1 178 432 17 ALA HB H 1.932 0.000 0 179 432 17 ALA C C 176.903 0.000 1 180 432 17 ALA CA C 51.445 0.000 1 181 432 17 ALA CB C 17.425 0.000 1 182 432 17 ALA N N 127.253 0.000 1 183 433 18 PRO HA H 4.415 0.000 1 184 433 18 PRO HB2 H 2.478 0.000 2 185 433 18 PRO HB3 H 1.962 0.000 2 186 433 18 PRO HG2 H 2.198 0.000 2 187 433 18 PRO HG3 H 2.086 0.000 2 188 433 18 PRO HD2 H 3.873 0.000 2 189 433 18 PRO HD3 H 3.873 0.000 2 190 433 18 PRO C C 176.733 0.000 1 191 433 18 PRO CA C 65.908 0.000 1 192 433 18 PRO CB C 32.003 0.004 1 193 433 18 PRO CG C 28.032 0.008 1 194 433 18 PRO CD C 51.149 0.000 1 195 433 18 PRO N N 136.281 0.000 1 196 434 19 ASN H H 7.722 0.000 1 197 434 19 ASN HA H 4.629 0.000 1 198 434 19 ASN HB2 H 2.871 0.000 2 199 434 19 ASN HB3 H 3.274 0.000 2 200 434 19 ASN HD21 H 6.007 0.000 2 201 434 19 ASN HD22 H 7.455 0.000 2 202 434 19 ASN C C 176.492 0.000 1 203 434 19 ASN CA C 52.620 0.000 1 204 434 19 ASN CB C 37.156 0.005 1 205 434 19 ASN CG C 176.691 0.000 1 206 434 19 ASN N N 111.989 0.000 1 207 434 19 ASN ND2 N 107.845 0.055 1 208 435 20 GLY H H 8.697 0.000 1 209 435 20 GLY HA2 H 3.725 0.000 2 210 435 20 GLY HA3 H 4.390 0.000 2 211 435 20 GLY C C 173.988 0.000 1 212 435 20 GLY CA C 45.113 0.004 1 213 435 20 GLY N N 109.004 0.000 1 214 436 21 ARG H H 7.891 0.000 1 215 436 21 ARG HA H 4.729 0.000 1 216 436 21 ARG HB2 H 1.979 0.000 2 217 436 21 ARG HB3 H 1.979 0.000 2 218 436 21 ARG HG2 H 1.648 0.000 2 219 436 21 ARG HG3 H 1.864 0.000 2 220 436 21 ARG HD2 H 1.962 0.000 2 221 436 21 ARG HD3 H 2.636 0.000 2 222 436 21 ARG HE H 6.922 0.000 1 223 436 21 ARG C C 174.452 0.000 1 224 436 21 ARG CA C 54.396 0.000 1 225 436 21 ARG CB C 31.506 0.000 1 226 436 21 ARG CG C 26.277 0.003 1 227 436 21 ARG CD C 43.543 0.001 1 228 436 21 ARG CZ C 168.586 0.000 1 229 436 21 ARG N N 123.925 0.000 1 230 436 21 ARG NE N 84.736 0.000 1 231 437 22 PRO HA H 4.864 0.000 1 232 437 22 PRO HB2 H 1.546 0.000 2 233 437 22 PRO HB3 H 1.731 0.000 2 234 437 22 PRO HG2 H 2.317 0.000 2 235 437 22 PRO HG3 H 2.099 0.000 2 236 437 22 PRO HD2 H 4.133 0.000 2 237 437 22 PRO HD3 H 3.874 0.000 2 238 437 22 PRO C C 175.857 0.000 1 239 437 22 PRO CA C 62.590 0.000 1 240 437 22 PRO CB C 31.898 0.002 1 241 437 22 PRO CG C 27.552 0.005 1 242 437 22 PRO CD C 51.023 0.005 1 243 438 23 PHE H H 9.003 0.000 1 244 438 23 PHE HA H 5.063 0.000 1 245 438 23 PHE HB2 H 2.441 0.000 2 246 438 23 PHE HB3 H 3.214 0.000 2 247 438 23 PHE HD1 H 6.934 0.000 3 248 438 23 PHE HD2 H 6.934 0.000 3 249 438 23 PHE HE1 H 6.821 0.000 3 250 438 23 PHE HE2 H 6.821 0.000 3 251 438 23 PHE C C 170.612 0.000 1 252 438 23 PHE CA C 55.351 0.000 1 253 438 23 PHE CB C 41.873 0.002 1 254 438 23 PHE N N 117.740 0.000 1 255 439 24 PHE H H 9.171 0.000 1 256 439 24 PHE HA H 5.102 0.000 1 257 439 24 PHE HB2 H 3.312 0.000 2 258 439 24 PHE HB3 H 3.312 0.000 2 259 439 24 PHE HD1 H 7.075 0.000 3 260 439 24 PHE HD2 H 7.075 0.000 3 261 439 24 PHE HE1 H 7.233 0.000 3 262 439 24 PHE HE2 H 7.233 0.000 3 263 439 24 PHE C C 174.547 0.000 1 264 439 24 PHE CA C 57.489 0.000 1 265 439 24 PHE CB C 41.407 0.000 1 266 439 24 PHE N N 117.313 0.000 1 267 440 25 ILE H H 9.406 0.000 1 268 440 25 ILE HA H 4.133 0.000 1 269 440 25 ILE HB H 1.473 0.000 1 270 440 25 ILE HG12 H 1.259 0.000 2 271 440 25 ILE HG13 H 0.774 0.000 2 272 440 25 ILE HG2 H 0.232 0.000 0 273 440 25 ILE HD1 H 0.425 0.000 0 274 440 25 ILE C C 172.962 0.000 1 275 440 25 ILE CA C 60.530 0.000 1 276 440 25 ILE CB C 40.991 0.000 1 277 440 25 ILE CG1 C 27.910 0.003 1 278 440 25 ILE CG2 C 17.722 0.000 1 279 440 25 ILE CD1 C 15.576 0.000 1 280 440 25 ILE N N 123.973 0.000 1 281 441 26 ASP H H 8.262 0.000 1 282 441 26 ASP HA H 3.671 0.000 1 283 441 26 ASP HB2 H 2.018 0.000 2 284 441 26 ASP HB3 H 2.018 0.000 2 285 441 26 ASP C C 177.894 0.000 1 286 441 26 ASP CA C 51.162 0.000 1 287 441 26 ASP CB C 39.267 0.000 1 288 441 26 ASP N N 124.266 0.000 1 289 442 27 HIS H H 8.844 0.000 1 290 442 27 HIS HA H 4.265 0.000 1 291 442 27 HIS HB2 H 3.111 0.000 2 292 442 27 HIS HB3 H 3.379 0.000 2 293 442 27 HIS HD2 H 6.894 0.000 1 294 442 27 HIS C C 176.986 0.000 1 295 442 27 HIS CA C 59.127 0.000 1 296 442 27 HIS CB C 30.241 0.000 1 297 442 27 HIS N N 122.702 0.000 1 298 443 28 ASN H H 8.421 0.000 1 299 443 28 ASN HA H 4.395 0.000 1 300 443 28 ASN HB2 H 2.693 0.000 2 301 443 28 ASN HB3 H 3.338 0.000 2 302 443 28 ASN HD21 H 7.784 0.000 2 303 443 28 ASN HD22 H 7.979 0.000 2 304 443 28 ASN C C 176.945 0.000 1 305 443 28 ASN CA C 56.109 0.000 1 306 443 28 ASN CB C 38.565 0.003 1 307 443 28 ASN CG C 176.934 0.000 1 308 443 28 ASN N N 115.378 0.000 1 309 443 28 ASN ND2 N 118.120 0.000 1 310 444 29 THR H H 6.521 0.000 1 311 444 29 THR HA H 4.202 0.000 1 312 444 29 THR HB H 4.226 0.000 1 313 444 29 THR HG2 H 1.132 0.000 0 314 444 29 THR C C 174.057 0.000 1 315 444 29 THR CA C 60.938 0.000 1 316 444 29 THR CB C 70.314 0.000 1 317 444 29 THR CG2 C 21.204 0.000 1 318 444 29 THR N N 103.863 0.000 1 319 445 30 LYS H H 7.597 0.000 1 320 445 30 LYS HA H 2.195 0.000 1 321 445 30 LYS HB2 H 1.881 0.000 2 322 445 30 LYS HB3 H 1.881 0.000 2 323 445 30 LYS HG2 H 1.007 0.000 2 324 445 30 LYS HG3 H 0.798 0.000 2 325 445 30 LYS HD2 H 1.496 0.000 2 326 445 30 LYS HD3 H 1.496 0.000 2 327 445 30 LYS HE2 H 2.991 0.000 2 328 445 30 LYS HE3 H 2.991 0.000 2 329 445 30 LYS C C 174.698 0.000 1 330 445 30 LYS CA C 56.822 0.000 1 331 445 30 LYS CB C 28.246 0.000 1 332 445 30 LYS CG C 24.891 0.007 1 333 445 30 LYS CD C 29.508 0.000 1 334 445 30 LYS CE C 43.117 0.000 1 335 445 30 LYS N N 119.253 0.000 1 336 446 31 THR H H 7.237 0.000 1 337 446 31 THR HA H 4.776 0.000 1 338 446 31 THR HB H 4.042 0.000 1 339 446 31 THR HG2 H 1.076 0.000 0 340 446 31 THR C C 173.099 0.000 1 341 446 31 THR CA C 59.906 0.000 1 342 446 31 THR CB C 73.094 0.000 1 343 446 31 THR CG2 C 21.407 0.000 1 344 446 31 THR N N 107.816 0.000 1 345 447 32 THR H H 7.935 0.000 1 346 447 32 THR HA H 5.542 0.000 1 347 447 32 THR HB H 4.104 0.000 1 348 447 32 THR HG2 H 1.262 0.000 0 349 447 32 THR C C 173.882 0.000 1 350 447 32 THR CA C 58.842 0.000 1 351 447 32 THR CB C 72.431 0.000 1 352 447 32 THR CG2 C 23.254 0.000 1 353 447 32 THR N N 109.344 0.000 1 354 448 33 THR H H 9.261 0.000 1 355 448 33 THR HA H 4.776 0.000 1 356 448 33 THR HB H 4.481 0.000 1 357 448 33 THR HG2 H 1.722 0.000 0 358 448 33 THR C C 172.654 0.000 1 359 448 33 THR CA C 59.614 0.000 1 360 448 33 THR CB C 69.337 0.000 1 361 448 33 THR CG2 C 20.371 0.000 1 362 448 33 THR N N 114.336 0.000 1 363 449 34 TRP H H 9.052 0.000 1 364 449 34 TRP HA H 5.429 0.000 1 365 449 34 TRP HB2 H 3.772 0.000 2 366 449 34 TRP HB3 H 3.239 0.000 2 367 449 34 TRP HD1 H 7.056 0.000 1 368 449 34 TRP HE1 H 10.492 0.000 1 369 449 34 TRP HZ2 H 7.386 0.000 1 370 449 34 TRP C C 177.470 0.000 1 371 449 34 TRP CA C 58.139 0.000 1 372 449 34 TRP CB C 31.801 0.006 1 373 449 34 TRP N N 125.993 0.000 1 374 449 34 TRP NE1 N 129.242 0.000 1 375 450 35 GLU H H 8.800 0.000 1 376 450 35 GLU HA H 4.273 0.000 1 377 450 35 GLU HB2 H 1.956 0.000 2 378 450 35 GLU HB3 H 1.997 0.000 2 379 450 35 GLU HG2 H 2.323 0.000 2 380 450 35 GLU HG3 H 2.211 0.000 2 381 450 35 GLU C C 174.266 0.000 1 382 450 35 GLU CA C 56.389 0.000 1 383 450 35 GLU CB C 30.304 0.002 1 384 450 35 GLU CG C 36.320 0.013 1 385 450 35 GLU N N 120.423 0.000 1 386 451 36 ASP H H 8.134 0.000 1 387 451 36 ASP HA H 2.471 0.000 1 388 451 36 ASP HB2 H 2.211 0.000 2 389 451 36 ASP HB3 H 2.594 0.000 2 390 451 36 ASP C C 176.148 0.000 1 391 451 36 ASP CA C 50.420 0.000 1 392 451 36 ASP CB C 41.882 0.006 1 393 451 36 ASP N N 126.770 0.000 1 394 452 37 PRO HA H 3.992 0.000 1 395 452 37 PRO HB2 H 0.995 0.000 2 396 452 37 PRO HB3 H 0.995 0.000 2 397 452 37 PRO HG2 H 0.645 0.000 2 398 452 37 PRO HG3 H 0.214 0.000 2 399 452 37 PRO HD2 H 2.958 0.000 2 400 452 37 PRO HD3 H 2.866 0.000 2 401 452 37 PRO C C 178.090 0.000 1 402 452 37 PRO CA C 63.443 0.000 1 403 452 37 PRO CB C 31.221 0.000 1 404 452 37 PRO CG C 26.027 0.006 1 405 452 37 PRO CD C 50.395 0.002 1 406 452 37 PRO N N 140.302 0.000 1 407 453 38 ARG H H 8.359 0.000 1 408 453 38 ARG HA H 3.865 0.000 1 409 453 38 ARG HB2 H 1.852 0.000 2 410 453 38 ARG HB3 H 1.597 0.000 2 411 453 38 ARG HG2 H 1.759 0.000 2 412 453 38 ARG HG3 H 1.230 0.000 2 413 453 38 ARG HD2 H 2.978 0.000 2 414 453 38 ARG HD3 H 3.000 0.000 2 415 453 38 ARG HE H 8.838 0.000 1 416 453 38 ARG C C 176.971 0.000 1 417 453 38 ARG CA C 57.280 0.000 1 418 453 38 ARG CB C 29.879 0.000 1 419 453 38 ARG CG C 26.831 0.032 1 420 453 38 ARG CD C 42.659 0.001 1 421 453 38 ARG CZ C 170.367 0.000 1 422 453 38 ARG N N 118.924 0.000 1 423 453 38 ARG NE N 85.113 0.000 1 424 454 39 LEU H H 7.222 0.000 1 425 454 39 LEU HA H 4.225 0.000 1 426 454 39 LEU HB2 H 1.582 0.000 2 427 454 39 LEU HB3 H 1.650 0.000 2 428 454 39 LEU HG H 0.944 0.000 1 429 454 39 LEU HD1 H 0.797 0.000 0 430 454 39 LEU HD2 H 0.797 0.000 0 431 454 39 LEU C C 176.948 0.000 1 432 454 39 LEU CA C 54.829 0.000 1 433 454 39 LEU CB C 41.900 0.001 1 434 454 39 LEU CG C 25.235 0.000 1 435 454 39 LEU CD1 C 22.670 0.000 2 436 454 39 LEU CD2 C 22.670 0.000 2 437 454 39 LEU N N 117.532 0.000 1 438 455 40 LYS H H 7.405 0.000 1 439 455 40 LYS HA H 4.251 0.000 1 440 455 40 LYS HB2 H 1.766 0.000 2 441 455 40 LYS HB3 H 1.642 0.000 2 442 455 40 LYS HG2 H 1.356 0.000 2 443 455 40 LYS HG3 H 1.298 0.000 2 444 455 40 LYS HD2 H 1.625 0.000 2 445 455 40 LYS HD3 H 1.625 0.000 2 446 455 40 LYS HE2 H 2.955 0.000 2 447 455 40 LYS HE3 H 2.955 0.000 2 448 455 40 LYS C C 175.939 0.000 1 449 455 40 LYS CA C 55.864 0.000 1 450 455 40 LYS CB C 32.975 0.005 1 451 455 40 LYS CG C 24.662 0.002 1 452 455 40 LYS CD C 29.002 0.000 1 453 455 40 LYS CE C 42.132 0.000 1 454 455 40 LYS N N 120.052 0.000 1 455 456 41 ILE H H 7.991 0.000 1 456 456 41 ILE HA H 4.400 0.000 1 457 456 41 ILE HB H 1.834 0.000 1 458 456 41 ILE HG12 H 1.494 0.000 2 459 456 41 ILE HG13 H 1.144 0.000 2 460 456 41 ILE HG2 H 0.944 0.000 0 461 456 41 ILE HD1 H 0.838 0.000 0 462 456 41 ILE C C 174.535 0.000 1 463 456 41 ILE CA C 58.726 0.000 1 464 456 41 ILE CB C 38.616 0.000 1 465 456 41 ILE CG1 C 27.039 0.001 1 466 456 41 ILE CG2 C 17.071 0.000 1 467 456 41 ILE CD1 C 12.783 0.000 1 468 456 41 ILE N N 124.275 0.000 1 469 457 42 PRO HA H 4.362 0.000 1 470 457 42 PRO HB2 H 1.957 0.000 2 471 457 42 PRO HB3 H 2.280 0.000 2 472 457 42 PRO HG2 H 2.069 0.000 2 473 457 42 PRO HG3 H 1.961 0.000 2 474 457 42 PRO HD2 H 3.895 0.000 2 475 457 42 PRO HD3 H 3.661 0.000 2 476 457 42 PRO C C 175.662 0.000 1 477 457 42 PRO CA C 63.468 0.000 1 478 457 42 PRO CB C 32.012 0.001 1 479 457 42 PRO CG C 27.409 0.006 1 480 457 42 PRO CD C 51.148 0.004 1 481 457 42 PRO N N 140.576 0.000 1 482 458 43 ALA H H 7.968 0.000 1 483 458 43 ALA HA H 4.113 0.000 1 484 458 43 ALA HB H 1.342 0.000 0 485 458 43 ALA C C 182.700 0.000 1 486 458 43 ALA CA C 53.802 0.000 1 487 458 43 ALA CB C 20.277 0.000 1 488 458 43 ALA N N 130.400 0.000 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D CBCA(CO)NH' '2D C(CO)NH' '2D HNCO' '2D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '2D HCAN' '2D HBCBCACONHAN' '2D HBCBCACONHACA' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name alpha_ENaC_PY_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 1 638 1 THR HA H 3.766 0.006 1 2 638 1 THR HB H 4.126 0.000 1 3 638 1 THR HG2 H 1.275 0.000 0 4 638 1 THR CA C 61.804 0.002 1 5 638 1 THR CB C 69.843 0.053 1 6 638 1 THR CG2 C 21.325 0.000 1 7 639 2 ALA HA H 4.762 0.000 1 8 639 2 ALA HB H 1.536 0.002 0 9 639 2 ALA CA C 51.289 0.000 1 10 639 2 ALA CB C 18.001 0.000 1 11 639 2 ALA N N 130.507 0.011 1 12 640 3 PRO HA H 4.973 0.005 1 13 640 3 PRO HB2 H 2.013 0.000 2 14 640 3 PRO HB3 H 2.385 0.000 2 15 640 3 PRO HG2 H 2.104 0.000 2 16 640 3 PRO HG3 H 2.005 0.000 2 17 640 3 PRO HD2 H 3.917 0.000 2 18 640 3 PRO HD3 H 3.755 0.000 2 19 640 3 PRO CA C 61.976 0.002 1 20 640 3 PRO CB C 30.768 0.047 1 21 640 3 PRO CG C 26.803 0.000 1 22 640 3 PRO CD C 50.761 0.002 1 23 640 3 PRO N N 135.815 0.000 1 24 641 4 PRO HA H 3.807 0.004 1 25 641 4 PRO HB2 H -0.175 0.000 2 26 641 4 PRO HB3 H 0.675 0.000 2 27 641 4 PRO HG2 H 0.510 0.000 2 28 641 4 PRO HG3 H 1.237 0.000 2 29 641 4 PRO HD2 H 2.795 0.000 2 30 641 4 PRO HD3 H 3.203 0.000 2 31 641 4 PRO CA C 61.324 0.019 1 32 641 4 PRO CB C 27.758 0.016 1 33 641 4 PRO CG C 25.301 0.004 1 34 641 4 PRO CD C 48.833 0.002 1 35 641 4 PRO N N 134.373 0.000 1 36 642 5 PRO HA H 3.869 0.000 1 37 642 5 PRO HB2 H 1.108 0.000 2 38 642 5 PRO HB3 H 1.983 0.000 2 39 642 5 PRO HG2 H 1.586 0.000 2 40 642 5 PRO HG3 H 1.346 0.000 2 41 642 5 PRO HD2 H 2.872 0.000 2 42 642 5 PRO HD3 H 1.110 0.000 2 43 642 5 PRO C C 175.181 0.000 1 44 642 5 PRO CA C 62.946 0.044 1 45 642 5 PRO CB C 31.617 0.016 1 46 642 5 PRO CG C 27.737 0.005 1 47 642 5 PRO CD C 48.721 0.009 1 48 642 5 PRO N N 133.903 0.000 1 49 643 6 ALA H H 8.233 0.001 1 50 643 6 ALA HA H 4.202 0.016 1 51 643 6 ALA HB H 1.471 0.020 0 52 643 6 ALA C C 179.290 0.000 1 53 643 6 ALA CA C 51.988 0.008 1 54 643 6 ALA CB C 18.829 0.052 1 55 643 6 ALA N N 125.535 0.000 1 56 644 7 TYR H H 9.342 0.010 1 57 644 7 TYR HA H 3.528 0.009 1 58 644 7 TYR HB2 H 2.852 0.005 2 59 644 7 TYR HB3 H 2.649 0.011 2 60 644 7 TYR HD1 H 6.656 0.000 3 61 644 7 TYR HD2 H 6.656 0.000 3 62 644 7 TYR HE1 H 6.479 0.000 3 63 644 7 TYR HE2 H 6.479 0.000 3 64 644 7 TYR C C 177.550 0.000 1 65 644 7 TYR CA C 62.376 0.046 1 66 644 7 TYR CB C 39.541 0.031 1 67 644 7 TYR CD1 C 133.176 0.000 3 68 644 7 TYR CD2 C 133.176 0.000 3 69 644 7 TYR CE1 C 118.154 0.000 3 70 644 7 TYR CE2 C 118.154 0.000 3 71 644 7 TYR N N 125.349 0.000 1 72 645 8 ALA H H 8.687 0.011 1 73 645 8 ALA HA H 4.206 0.013 1 74 645 8 ALA HB H 1.492 0.009 0 75 645 8 ALA C C 178.560 0.000 1 76 645 8 ALA CA C 54.181 0.026 1 77 645 8 ALA CB C 18.961 0.058 1 78 645 8 ALA N N 117.672 0.000 1 79 646 9 THR H H 7.693 0.005 1 80 646 9 THR HA H 4.352 0.012 1 81 646 9 THR HB H 4.407 0.010 1 82 646 9 THR HG2 H 1.197 0.008 0 83 646 9 THR C C 175.262 0.000 1 84 646 9 THR CA C 61.898 0.036 1 85 646 9 THR CB C 69.834 0.059 1 86 646 9 THR CG2 C 21.815 0.000 1 87 646 9 THR N N 106.520 0.000 1 88 647 10 LEU H H 7.258 0.003 1 89 647 10 LEU HA H 4.121 0.006 1 90 647 10 LEU HB2 H 1.507 0.011 2 91 647 10 LEU HB3 H 1.301 0.010 2 92 647 10 LEU HG H 1.705 0.000 1 93 647 10 LEU HD1 H 0.532 0.000 0 94 647 10 LEU HD2 H 0.738 0.000 0 95 647 10 LEU C C 178.035 0.000 1 96 647 10 LEU CA C 55.833 0.016 1 97 647 10 LEU CB C 41.550 0.015 1 98 647 10 LEU CG C 25.891 0.000 1 99 647 10 LEU CD1 C 26.589 0.000 2 100 647 10 LEU CD2 C 22.589 0.000 2 101 647 10 LEU N N 121.221 0.000 1 102 648 11 GLY H H 8.300 0.011 1 103 648 11 GLY HA2 H 4.005 0.015 2 104 648 11 GLY HA3 H 3.849 0.012 2 105 648 11 GLY CA C 45.252 0.005 1 106 648 11 GLY N N 109.251 0.002 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.17 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name Nedd4_WW3*_domain _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 MET N 1.762 0.0617 2 4 GLU N 1.42 0.0497 3 5 GLN N 1.564 0.0547 4 6 GLY N 1.666 0.0583 5 7 PHE N 1.795 0.0628 6 8 LEU N 1.956 0.0685 7 10 LYS N 1.983 0.0694 8 12 TRP N 2.118 0.0741 9 13 GLU N 2.106 0.0737 10 14 VAL N 2.119 0.0742 11 15 ARG N 2.181 0.1371 12 16 HIS N 1.998 0.0699 13 17 ALA N 2.114 0.074 14 19 ASN N 1.957 0.0685 15 20 GLY N 2.148 0.0752 16 21 ARG N 2.042 0.0715 17 23 PHE N 2.228 0.078 18 24 PHE N 2.213 0.0775 19 25 ILE N 2.139 0.0749 20 26 ASP N 2.13 0.0746 21 27 HIS N 2.155 0.0754 22 28 ASN N 2.205 0.0772 23 29 THR N 2.061 0.0721 24 30 LYS N 2.196 0.0769 25 31 THR N 2.12 0.0742 26 32 THR N 2.053 0.0719 27 34 TRP N 2.206 0.0772 28 35 GLU N 2.189 0.0766 29 36 ASP N 2.035 0.0712 30 38 ARG N 2.166 0.0758 31 39 LEU N 2.065 0.0723 32 40 LYS N 1.899 0.0665 33 41 ILE N 1.59 0.0557 34 43 ALA N 0.94 0.0329 stop_ save_ save_heteronuclear_T1_list_2 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 799.857 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name Nedd4_WW3*_domain _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 MET N 1.621 0.0567 2 4 GLU N 1.444 0.0505 3 5 GLN N 1.528 0.0535 4 6 GLY N 1.598 0.0559 5 7 PHE N 1.636 0.0573 6 8 LEU N 1.714 0.06 7 10 LYS N 1.641 0.0574 8 12 TRP N 1.747 0.0611 9 13 GLU N 1.69 0.0592 10 14 VAL N 1.735 0.0607 11 15 ARG N 1.784 0.0624 12 16 HIS N 1.656 0.058 13 17 ALA N 1.715 0.06 14 19 ASN N 1.686 0.059 15 20 GLY N 1.748 0.0612 16 21 ARG N 1.686 0.059 17 23 PHE N 1.833 0.0642 18 24 PHE N 1.768 0.0619 19 25 ILE N 1.719 0.0602 20 26 ASP N 1.687 0.059 21 27 HIS N 1.741 0.0609 22 28 ASN N 1.822 0.0638 23 29 THR N 1.672 0.0585 24 30 LYS N 1.836 0.0643 25 31 THR N 1.705 0.0597 26 32 THR N 1.712 0.0599 27 34 TRP N 1.801 0.063 28 35 GLU N 1.754 0.0614 29 36 ASP N 1.651 0.0578 30 38 ARG N 1.767 0.0618 31 39 LEU N 1.715 0.06 32 40 LYS N 1.698 0.0594 33 41 ILE N 1.53 0.0536 34 43 ALA N 1.027 0.0359 stop_ save_ save_heteronuclear_T1_list_3 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 899.864 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name Nedd4_WW3*_domain _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 MET N 1.577 0.0552 2 4 GLU N 1.391 0.0487 3 5 GLN N 1.534 0.0537 4 6 GLY N 1.609 0.0563 5 7 PHE N 1.607 0.0562 6 8 LEU N 1.619 0.0567 7 10 LYS N 1.523 0.0533 8 12 TRP N 1.607 0.0562 9 13 GLU N 1.547 0.0541 10 14 VAL N 1.61 0.0564 11 15 ARG N 1.642 0.0575 12 16 HIS N 1.54 0.0539 13 17 ALA N 1.593 0.0558 14 19 ASN N 1.568 0.0549 15 20 GLY N 1.626 0.0569 16 21 ARG N 1.612 0.0564 17 23 PHE N 1.723 0.0603 18 24 PHE N 1.647 0.0576 19 25 ILE N 1.586 0.0555 20 26 ASP N 1.593 0.0558 21 27 HIS N 1.588 0.0556 22 28 ASN N 1.755 0.0614 23 29 THR N 1.576 0.0552 24 30 LYS N 1.655 0.0579 25 31 THR N 1.617 0.0566 26 32 THR N 1.594 0.0558 27 34 TRP N 1.672 0.0585 28 35 GLU N 1.693 0.0593 29 36 ASP N 1.577 0.0552 30 38 ARG N 1.637 0.0573 31 39 LEU N 1.591 0.0557 32 40 LYS N 1.657 0.058 33 41 ILE N 1.538 0.0538 34 43 ALA N 1.063 0.0372 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.17 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name Nedd4_WW3*_domain _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 MET N 3.72 0.268 . . 2 4 GLU N 2.51 0.0878 . . 3 5 GLN N 2.94 0.1029 . . 4 6 GLY N 3.34 0.1169 . . 5 7 PHE N 4.03 0.1411 . . 6 8 LEU N 5.02 0.1757 . . 7 10 LYS N 5.67 0.1985 . . 8 12 TRP N 6.85 0.2398 . . 9 13 GLU N 6.09 0.2132 . . 10 14 VAL N 5.96 0.2086 . . 11 15 ARG N 7.87 0.2755 . . 12 16 HIS N 5.73 0.2006 . . 13 17 ALA N 5.85 0.2048 . . 14 19 ASN N 5.93 0.2076 . . 15 20 GLY N 5.78 0.2023 . . 16 21 ARG N 6.26 0.2191 . . 17 23 PHE N 6.24 0.2184 . . 18 24 PHE N 6.46 0.2261 . . 19 25 ILE N 6.7 0.2345 . . 20 26 ASP N 6.17 0.216 . . 21 27 HIS N 6.29 0.2202 . . 22 28 ASN N 6.49 0.2272 . . 23 29 THR N 8.2 0.287 . . 24 30 LYS N 6.79 0.2377 . . 25 31 THR N 8.34 0.2919 . . 26 32 THR N 9.92 0.3472 . . 27 34 TRP N 6.21 0.2174 . . 28 35 GLU N 6.53 0.2286 . . 29 36 ASP N 5.63 0.1971 . . 30 38 ARG N 5.96 0.2086 . . 31 39 LEU N 5.83 0.2041 . . 32 40 LYS N 3.91 0.1369 . . 33 41 ILE N 2.59 0.0907 . . 34 43 ALA N 1.05 0.0368 . . stop_ save_ save_heteronuclear_T2_list_2 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 799.857 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name Nedd4_WW3*_domain _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 MET N 4.301 0.1505 . . 2 4 GLU N 2.982 0.1044 . . 3 5 GLN N 3.2 0.112 . . 4 6 GLY N 3.615 0.1265 . . 5 7 PHE N 4.463 0.1562 . . 6 8 LEU N 5.912 0.2069 . . 7 10 LYS N 6.415 0.2245 . . 8 12 TRP N 8.318 0.2911 . . 9 13 GLU N 6.929 0.2425 . . 10 14 VAL N 6.724 0.2353 . . 11 15 ARG N 7.413 0.2595 . . 12 16 HIS N 6.673 0.2336 . . 13 17 ALA N 7.067 0.2473 . . 14 19 ASN N 7.531 0.2636 . . 15 20 GLY N 6.573 0.2301 . . 16 21 ARG N 7.001 0.245 . . 17 23 PHE N 7.027 0.2459 . . 18 24 PHE N 7.974 0.2791 . . 19 25 ILE N 6.855 0.2399 . . 20 26 ASP N 6.969 0.2439 . . 21 27 HIS N 7.304 0.2556 . . 22 28 ASN N 8.092 0.2832 . . 23 29 THR N 15.35 0.5373 . . 24 30 LYS N 8.539 0.2989 . . 25 31 THR N 13.761 0.4816 . . 26 32 THR N 17.396 0.6089 . . 27 34 TRP N 7.051 0.2468 . . 28 35 GLU N 7.993 0.2798 . . 29 36 ASP N 6.805 0.2382 . . 30 38 ARG N 6.591 0.2307 . . 31 39 LEU N 6.693 0.2343 . . 32 40 LYS N 4.477 0.1567 . . 33 41 ILE N 3.003 0.1051 . . 34 43 ALA N 1.699 0.0595 . . stop_ save_ save_heteronuclear_T2_list_3 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 899.864 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name Nedd4_WW3*_domain _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 MET N 4.801 0.168 . . 2 4 GLU N 2.911 0.1019 . . 3 5 GLN N 3.483 0.1219 . . 4 6 GLY N 3.814 0.1335 . . 5 7 PHE N 4.99 0.1747 . . 6 8 LEU N 6.257 0.219 . . 7 10 LYS N 6.994 0.2448 . . 8 12 TRP N 8.972 0.314 . . 9 13 GLU N 7.607 0.2662 . . 10 14 VAL N 7.517 0.2631 . . 11 15 ARG N 7.82 0.2737 . . 12 16 HIS N 7.477 0.2617 . . 13 17 ALA N 7.158 0.2505 . . 14 19 ASN N 8.469 0.2964 . . 15 20 GLY N 6.785 0.2375 . . 16 21 ARG N 7.561 0.2646 . . 17 23 PHE N 7.576 0.2652 . . 18 24 PHE N 8.687 0.304 . . 19 25 ILE N 7.18 0.2513 . . 20 26 ASP N 7.255 0.2539 . . 21 27 HIS N 7.634 0.2672 . . 22 28 ASN N 8.92 0.3122 . . 23 29 THR N 17.887 0.626 . . 24 30 LYS N 10.135 0.3547 . . 25 31 THR N 15.561 0.5446 . . 26 32 THR N 19.882 0.6959 . . 27 34 TRP N 7.449 0.2607 . . 28 35 GLU N 8.675 0.3036 . . 29 36 ASP N 7.433 0.2602 . . 30 38 ARG N 7.279 0.2548 . . 31 39 LEU N 7.125 0.2494 . . 32 40 LYS N 4.613 0.1615 . . 33 41 ILE N 3.002 0.1051 . . 34 43 ALA N 1.501 0.0525 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N heteronuclear NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.17 _Mol_system_component_name Nedd4_WW3*_domain _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 10000 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 MET 0.3418049 0.02888164 4 GLU -0.19 0.0067 5 GLN 0.023 0.0008 6 GLY 0.209 0.0073 7 PHE 0.411 0.0144 8 LEU 0.575 0.0201 10 LYS 0.676 0.0237 12 TRP 0.734 0.0257 13 GLU 0.723 0.0253 14 VAL 0.708 0.0248 15 ARG 0.709 0.0248 16 HIS 0.676 0.0237 17 ALA 0.72 0.0252 19 ASN 0.672 0.0235 20 GLY 0.693 0.0243 21 ARG 0.687 0.024 23 PHE 0.722 0.0253 24 PHE 0.724 0.0253 25 ILE 0.717 0.0251 26 ASP 0.729 0.0255 27 HIS 0.726 0.0254 28 ASN 0.723 0.0253 29 THR 0.698 0.0244 30 LYS 0.734 0.0257 31 THR 0.734 0.0257 32 THR 0.719 0.0252 34 TRP 0.727 0.0254 35 GLU 0.715 0.025 36 ASP 0.7 0.0245 38 ARG 0.701 0.0245 39 LEU 0.664 0.0232 40 LYS 0.41 0.0143 41 ILE -0.022 0.0008 43 ALA -0.63 0.0221 stop_ save_ save_heteronuclear_noe_list_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N heteronuclear NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 799.857 _Mol_system_component_name Nedd4_WW3*_domain _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 10000 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 MET 0.40339927 0.03648636 4 GLU 0.071 0.0025 5 GLN 0.29 0.0102 6 GLY 0.418 0.0146 7 PHE 0.569 0.0199 8 LEU 0.714 0.025 10 LYS 0.75 0.0263 12 TRP 0.787 0.0275 13 GLU 0.78 0.0273 14 VAL 0.823 0.0288 15 ARG 0.794 0.0278 16 HIS 0.778 0.0272 17 ALA 0.79 0.0277 19 ASN 0.742 0.026 20 GLY 0.764 0.0267 21 ARG 0.738 0.0258 23 PHE 0.785 0.0275 24 PHE 0.793 0.0278 25 ILE 0.786 0.0275 26 ASP 0.808 0.0283 27 HIS 0.784 0.0274 28 ASN 0.776 0.0272 29 THR 0.779 0.0273 30 LYS 0.838 0.0293 31 THR 0.796 0.0279 32 THR 0.811 0.0284 34 TRP 0.787 0.0275 35 GLU 0.807 0.0282 36 ASP 0.781 0.0273 38 ARG 0.79 0.0277 39 LEU 0.7 0.0245 40 LYS 0.541 0.0189 41 ILE 0.237 0.0083 43 ALA -0.573 0.0201 stop_ save_ save_heteronuclear_noe_list_3 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N heteronuclear NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 899.864 _Mol_system_component_name Nedd4_WW3*_domain _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 10000 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 MET 0.50262984 0.03696412 4 GLU 0.187 0.0065 5 GLN 0.311 0.0109 6 GLY 0.431 0.0151 7 PHE 0.54 0.0189 8 LEU 0.738 0.0258 10 LYS 0.811 0.0284 12 TRP 0.86 0.0301 13 GLU 0.797 0.0279 14 VAL 0.815 0.0285 15 ARG 0.793 0.0278 16 HIS 0.789 0.0276 17 ALA 0.789 0.0276 19 ASN 0.768 0.0269 20 GLY 0.773 0.0271 21 ARG 0.762 0.0267 23 PHE 0.804 0.0281 24 PHE 0.838 0.0293 25 ILE 0.792 0.0277 26 ASP 0.8 0.028 27 HIS 0.797 0.0279 28 ASN 0.805 0.0282 29 THR 0.805 0.0282 30 LYS 0.844 0.0295 31 THR 0.826 0.0289 32 THR 0.814 0.0285 34 TRP 0.804 0.0281 35 GLU 0.809 0.0283 36 ASP 0.817 0.0286 38 ARG 0.83 0.0291 39 LEU 0.787 0.0275 40 LYS 0.539 0.0189 41 ILE 0.378 0.0132 43 ALA -0.072 0.0025 stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Sample_label $sample_3 $sample_3 $sample_3 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name Nedd4_WW3*_domain _Tau_e_value_units s _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 3 MET N 0.672680209918 0.440597687156 0.0357313062041 6.2623484774e-11 1.01110367948e-11 . . . . . . . . . . 4 GLU N 0.590889792695 0.227604852994 0.0172959761929 7.00267236959e-11 5.49499830359e-12 . . . . . . . . . . 5 GLN N 0.643316974466 0.270826100298 0.0186130997601 6.16409642709e-11 5.66288528675e-12 . . . . . . . . . . 6 GLY N 0.637421262758 0.141363958497 0.0121922897408 5.73442680638e-11 4.48158777457e-12 . . . . . . . . . . 7 PHE N 0.698657947928 0.395126894221 0.0267820254677 4.77719892615e-11 5.77617805441e-12 . . . . . . . . . . 8 LEU N 0.834172126739 0.604054496608 0.0243258641817 . . . . . . . . . . . . 10 LYS N 0.808180592116 0.49251503262 0.024690270723 . . . . . . . . . . . . 12 TRP N . 0.814265592399 0.0158290919601 . . . . . . . . . . . . 13 GLU N . 0.779973681798 0.0155810651953 . . . . . . . . . . . . 14 VAL N . 0.839964115258 0.0122469770522 . . . . . . . . . . . . 15 ARG N . 0.901192719912 0.0131489024196 . . . . . . . . . . . . 16 HIS N 0.80224883253 0.668420865842 0.101837404465 . . . . . . . . . . . . 17 ALA N . 0.830243155977 0.011818073244 . . . . . . . . . . . . 19 ASN N 0.733678471505 0.281728352326 0.139544163606 1.42194419602e-11 6.56821120804e-12 . . . . . . . . . . 20 GLY N . 0.79810417277 0.0165557683816 . . . . . . . . . . . . 21 ARG N . 0.775641391981 0.0154488791427 . . . . . . . . . . . . 23 PHE N 0.895825998597 0.669306394072 0.0390475584034 . . . . . . . . . . . . 24 PHE N . 0.861185924272 0.0168559955357 . . . . . . . . . . . . 25 ILE N . 0.799675298069 0.0158101349842 . . . . . . . . . . . . 26 ASP N . 0.790791432043 0.015840498816 . . . . . . . . . . . . 27 HIS N . 0.795930483447 0.0160813816191 . . . . . . . . . . . . 28 ASN N . 0.834642865758 0.0183653688377 . . . . . . . . . . . . 29 THR N . 0.755443958301 0.0162244614379 . . . . . . . . . . . . 30 LYS N . 0.823975541596 0.0172269359011 . . . . . . . . . . . . 31 THR N . 0.83961937472 0.0167781075743 . . . . . . . . . . . . 33 THR N . 0.773388267134 0.0150844021985 . . . . . . . . . . . . 34 TRP N . 0.862623296202 0.0124994758152 . . . . . . . . . . . . 35 GLU N . 0.828109146945 0.0163657158235 . . . . . . . . . . . . 36 ASP N . 0.770341653512 0.0155502100377 . . . . . . . . . . . . 38 ARG N 0.844104522909 0.406329822177 0.0370449743705 . . . . . . . . . . . . 39 LEU N 0.82356742375 0.565575818354 0.0388061612566 2.59906721581e-11 1.1029463501e-11 . . . . . . . . . . 40 LYS N 0.690225890004 0.276878929778 0.0358330606892 5.67726941015e-11 5.74004501402e-12 . . . . . . . . . . 41 ILE N 0.642324767021 0.174714536734 0.0167544957019 5.83170638269e-11 4.95659033922e-12 . . . . . . . . . . 43 ALA N 0.407545879062 -1.66717745995e-12 0.0134300856254 4.38775812594e-11 2.26161295984e-12 . . . . . . . . . . stop_ _Tau_s_value_units s save_