data_15014 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the RING domain from human TRAF6. ; _BMRB_accession_number 15014 _BMRB_flat_file_name bmr15014.str _Entry_type original _Submission_date 2006-11-02 _Accession_date 2006-11-02 _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 Mercier Pascal . . 2 Lewis Michael J. . 3 Hau David D. . 4 Saltibus Linda F. . 5 Xiao Wei . . 6 Spyracopoulos Leo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 347 "13C chemical shifts" 256 "15N chemical shifts" 61 "T1 relaxation values" 55 "T2 relaxation values" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-04-24 original author . stop_ _Original_release_date 2007-04-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure, Interactions, and Dynamics of the RING Domain from Human TRAF6' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17327397 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mercier Pascal . . 2 Lewis Michael J. . 3 Hau David D. . 4 Saltibus Linda F. . 5 Xiao Wei . . 6 Spyracopoulos Leo . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 16 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 602 _Page_last 614 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hTraf6 2Zn' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label polypeptide $hTRAF6 'zinc ion 1' $ZN 'zinc ion 2' $ZN stop_ _System_molecular_weight 7000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function 'positive regulation of IkappB kinase/NF-kappaB cascade' 'signal transduction' stop_ _Database_query_date . _Details 'RING domain from human TRAF6.' save_ ######################## # Monomeric polymers # ######################## save_hTRAF6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hTRAF6 _Molecular_mass 7019.326 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; GPLGSKYECPICLMALREAV QTPCGHRFCKACIIKSIRDA GHKCPVDNEILLENQLFPDN FAK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 LYS 7 TYR 8 GLU 9 CYS 10 PRO 11 ILE 12 CYS 13 LEU 14 MET 15 ALA 16 LEU 17 ARG 18 GLU 19 ALA 20 VAL 21 GLN 22 THR 23 PRO 24 CYS 25 GLY 26 HIS 27 ARG 28 PHE 29 CYS 30 LYS 31 ALA 32 CYS 33 ILE 34 ILE 35 LYS 36 SER 37 ILE 38 ARG 39 ASP 40 ALA 41 GLY 42 HIS 43 LYS 44 CYS 45 PRO 46 VAL 47 ASP 48 ASN 49 GLU 50 ILE 51 LEU 52 LEU 53 GLU 54 ASN 55 GLN 56 LEU 57 PHE 58 PRO 59 ASP 60 ASN 61 PHE 62 ALA 63 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 11340 "RING domain" 98.41 86 98.39 98.39 3.53e-36 PDB 2ECI "Solution Structure Of The Ring Domain Of The Human Tnf Receptor-Associated Factor 6 Protein" 98.41 86 98.39 98.39 3.53e-36 PDB 2JMD "Solution Structure Of The Ring Domain Of Human Traf6" 100.00 63 100.00 100.00 6.41e-38 PDB 3HCS "Crystal Structure Of The N-Terminal Domain Of Traf6" 98.41 170 98.39 98.39 6.61e-35 PDB 3HCT "Crystal Structure Of Traf6 In Complex With Ubc13 In The P1 Space Group" 98.41 118 98.39 98.39 1.01e-35 PDB 3HCU "Crystal Structure Of Traf6 In Complex With Ubc13 In The C2 Space Group" 98.41 118 98.39 98.39 1.01e-35 DBJ BAA12705 "TRAF6 [Mus musculus]" 98.41 530 98.39 98.39 1.44e-33 DBJ BAC30850 "unnamed protein product [Mus musculus]" 58.73 174 97.30 97.30 8.47e-16 DBJ BAE33263 "unnamed protein product [Mus musculus]" 98.41 530 98.39 98.39 1.50e-33 DBJ BAF85667 "unnamed protein product [Homo sapiens]" 98.41 522 98.39 98.39 1.23e-33 DBJ BAG10993 "TNF receptor-associated factor 6 [synthetic construct]" 98.41 522 98.39 98.39 1.23e-33 EMBL CAE54432 "TNF-receptor associated factor 6 [Sus scrofa]" 57.14 276 100.00 100.00 2.75e-15 GB AAB38751 "putative interleukin 1 signal transducer [Homo sapiens]" 98.41 522 98.39 98.39 1.23e-33 GB AAH31052 "TNF receptor-associated factor 6 [Homo sapiens]" 98.41 522 98.39 98.39 1.28e-33 GB AAH60705 "TNF receptor-associated factor 6 [Mus musculus]" 98.41 530 98.39 98.39 1.50e-33 GB AAI02523 "TNF receptor-associated factor 6 [Bos taurus]" 98.41 542 98.39 98.39 1.10e-33 GB AAO38054 "TNF receptor-associated factor 6 [Homo sapiens]" 98.41 522 98.39 98.39 1.23e-33 REF NP_001029833 "TNF receptor-associated factor 6 [Bos taurus]" 98.41 542 98.39 98.39 1.10e-33 REF NP_001098756 "TNF receptor-associated factor 6 [Sus scrofa]" 98.41 541 98.39 98.39 1.35e-33 REF NP_001129268 "TNF receptor-associated factor 6 [Macaca mulatta]" 98.41 522 98.39 98.39 1.22e-33 REF NP_001290202 "TNF receptor-associated factor 6 [Mus musculus]" 98.41 530 98.39 98.39 1.50e-33 REF NP_001292890 "TNF receptor-associated factor 6, E3 ubiquitin protein ligase [Cercocebus atys]" 98.41 522 98.39 98.39 1.17e-33 SP A7XUJ6 "RecName: Full=TNF receptor-associated factor 6; AltName: Full=E3 ubiquitin-protein ligase TRAF6" 98.41 541 98.39 98.39 1.35e-33 SP B6CJY4 "RecName: Full=TNF receptor-associated factor 6; AltName: Full=E3 ubiquitin-protein ligase TRAF6" 98.41 522 98.39 98.39 1.17e-33 SP B6CJY5 "RecName: Full=TNF receptor-associated factor 6; AltName: Full=E3 ubiquitin-protein ligase TRAF6" 98.41 522 98.39 98.39 1.22e-33 SP P70196 "RecName: Full=TNF receptor-associated factor 6; AltName: Full=E3 ubiquitin-protein ligase TRAF6" 98.41 530 98.39 98.39 1.50e-33 SP Q3ZCC3 "RecName: Full=TNF receptor-associated factor 6; AltName: Full=E3 ubiquitin-protein ligase TRAF6" 98.41 542 98.39 98.39 1.10e-33 TPG DAA21840 "TPA: TNF receptor-associated factor 6 [Bos taurus]" 98.41 542 98.39 98.39 1.10e-33 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 30 09:00:20 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hTRAF6 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $hTRAF6 'recombinant technology' . . . BL23DE3 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '9:1 H2O/D2O with 50 mM phosphate (pH 7.5) 150 mM NaCl, 1 mM DTT, 1 mM DSS, 3 mL of 100x stock protease inhibitor cocktail I (Calbiochem catalog no. 539131)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Isotopic_labeling $hTRAF6 0.5 mM . '[U-99% 13C; U-99% 15N]' phosphate . mM 50 . NaCl . mM 150 . DTT . mM 1 . DSS . mM 1 . H2O . % 90 . D2O . % 10 . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '2.5 Rev 2006.184.15.37' loop_ _Vendor _Address _Electronic_address 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'P Guntert, C Mumenthaler and K Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 6.5 loop_ _Vendor _Address _Electronic_address 'B Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.5.4 loop_ _Vendor _Address _Electronic_address 'RA Laskowski and M MacArthur' . . stop_ loop_ _Task 'quality assessment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.15 loop_ _Vendor _Address _Electronic_address 'CD Schwieters, JJ Kuszewski, N Tjandra and GM Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HACA(CO)CANHh_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACA(CO)CANHh' _Sample_label $sample_1 save_ save_3D_H(CC)-TOCSY-(CO)NNH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)-TOCSY-(CO)NNH' _Sample_label $sample_1 save_ save_3D_(H)CCTOCSY(CO)NNH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCTOCSY(CO)NNH' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_3D_HNN(CO,CA)_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNN(CO,CA)' _Sample_label $sample_1 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' 0.2 0.1 M pH 7.5 0.5 pH pressure 1 . atm temperature 303 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '3D HNCACB' '3D HNHA' '3D HNHB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D HACA(CO)CANHh' '3D H(CC)-TOCSY-(CO)NNH' '3D (H)CCTOCSY(CO)NNH' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '3D HNN(CO,CA)' 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 polypeptide _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 2 2 PRO HA H 4.45 0.03 9 2 2 2 PRO HB2 H 1.925 0.03 2 3 2 2 PRO HB3 H 2.308 0.03 2 4 2 2 PRO HG2 H 2.0 0.03 2 5 2 2 PRO HG3 H 2.0 0.03 2 6 2 2 PRO HD2 H 3.562 0.03 2 7 2 2 PRO HD3 H 3.594 0.03 1 8 2 2 PRO C C 177.07 0.3 1 9 2 2 PRO CA C 63.25 0.3 1 10 2 2 PRO CB C 32.31 0.3 1 11 2 2 PRO CG C 27.1 0.3 1 12 2 2 PRO CD C 49.68 0.3 1 13 3 3 LEU H H 8.51 0.03 1 14 3 3 LEU HA H 4.34 0.03 1 15 3 3 LEU HB2 H 1.584 0.03 2 16 3 3 LEU HB3 H 1.681 0.03 2 17 3 3 LEU HG H 1.66 0.03 1 18 3 3 LEU HD1 H 0.923 0.03 2 19 3 3 LEU HD2 H 0.871 0.03 2 20 3 3 LEU C C 177.98 0.3 1 21 3 3 LEU CA C 55.48 0.3 1 22 3 3 LEU CB C 42.5 0.3 1 23 3 3 LEU CG C 27.07 0.3 1 24 3 3 LEU CD1 C 25.0 0.3 1 25 3 3 LEU CD2 C 23.49 0.3 1 26 3 3 LEU N N 122.08 0.3 1 27 4 4 GLY H H 8.3 0.03 1 28 4 4 GLY HA2 H 3.947 0.03 2 29 4 4 GLY HA3 H 4.04 0.03 2 30 4 4 GLY C C 174.31 0.3 1 31 4 4 GLY CA C 45.23 0.3 1 32 4 4 GLY N N 109.49 0.3 1 33 5 5 SER H H 8.24 0.03 1 34 5 5 SER HA H 4.37 0.03 1 35 5 5 SER HB2 H 3.8 0.03 2 36 5 5 SER HB3 H 3.89 0.03 2 37 5 5 SER C C 174.99 0.3 1 38 5 5 SER CA C 58.66 0.3 1 39 5 5 SER CB C 63.95 0.3 1 40 5 5 SER N N 115.81 0.3 1 41 6 6 LYS H H 8.33 0.03 1 42 6 6 LYS HA H 4.18 0.03 1 43 6 6 LYS HB2 H 1.59 0.03 2 44 6 6 LYS HG2 H 1.14 0.03 2 45 6 6 LYS HE2 H 2.89 0.03 2 46 6 6 LYS C C 176.04 0.3 1 47 6 6 LYS CA C 56.97 0.3 1 48 6 6 LYS CB C 32.88 0.3 1 49 6 6 LYS CG C 24.61 0.3 1 50 6 6 LYS CE C 42.09 0.3 1 51 6 6 LYS N N 122.09 0.3 1 52 7 7 TYR H H 8.054 0.03 1 53 7 7 TYR HA H 4.55 0.03 1 54 7 7 TYR HB2 H 2.73 0.03 2 55 7 7 TYR HB3 H 3.203 0.03 2 56 7 7 TYR HD1 H 7.07 0.03 3 57 7 7 TYR HE1 H 6.791 0.03 3 58 7 7 TYR C C 174.79 0.3 1 59 7 7 TYR CA C 57.71 0.3 1 60 7 7 TYR CB C 39.13 0.3 1 61 7 7 TYR CD1 C 133.31 0.3 3 62 7 7 TYR N N 119.21 0.3 1 63 8 8 GLU H H 7.682 0.03 1 64 8 8 GLU HA H 4.48 0.03 1 65 8 8 GLU HB2 H 1.609 0.03 2 66 8 8 GLU HB3 H 1.675 0.03 2 67 8 8 GLU HG2 H 1.911 0.03 2 68 8 8 GLU C C 174.74 0.3 1 69 8 8 GLU CA C 54.77 0.3 1 70 8 8 GLU CB C 32.69 0.3 1 71 8 8 GLU CG C 36.6 0.3 1 72 8 8 GLU N N 120.922 0.3 1 73 9 9 CYS H H 8.761 0.03 1 74 9 9 CYS HA H 4.7 0.03 1 75 9 9 CYS HB2 H 3.209 0.03 2 76 9 9 CYS HB3 H 3.788 0.03 2 77 9 9 CYS C C 176.32 0.3 1 78 9 9 CYS CA C 56.93 0.3 1 79 9 9 CYS CB C 34.0 0.3 1 80 9 9 CYS N N 128.37 0.3 1 81 10 10 PRO HA H 4.52 0.03 1 82 10 10 PRO HB2 H 1.81 0.03 2 83 10 10 PRO HB3 H 2.417 0.03 2 84 10 10 PRO HG2 H 1.9 0.03 2 85 10 10 PRO HG3 H 1.639 0.03 2 86 10 10 PRO HD2 H 4.051 0.03 2 87 10 10 PRO HD3 H 4.281 0.03 2 88 10 10 PRO C C 176.93 0.3 1 89 10 10 PRO CA C 64.24 0.3 1 90 10 10 PRO CB C 32.95 0.3 1 91 10 10 PRO CG C 27.39 0.3 1 92 10 10 PRO CD C 52.18 0.3 1 93 11 11 ILE H H 9.1 0.03 1 94 11 11 ILE HA H 4.076 0.03 1 95 11 11 ILE HB H 2.024 0.03 1 96 11 11 ILE HG12 H 1.064 0.03 1 97 11 11 ILE HG13 H 1.785 0.03 1 98 11 11 ILE HG2 H 0.974 0.03 1 99 11 11 ILE HD1 H 0.557 0.03 1 100 11 11 ILE C C 176.38 0.3 1 101 11 11 ILE CA C 64.27 0.3 1 102 11 11 ILE CB C 38.9 0.3 1 103 11 11 ILE CG1 C 27.99 0.3 2 104 11 11 ILE CG2 C 16.75 0.3 1 105 11 11 ILE CD1 C 14.54 0.3 1 106 11 11 ILE N N 119.0 0.3 1 107 12 12 CYS H H 8.25 0.03 1 108 12 12 CYS HA H 4.7 0.03 1 109 12 12 CYS HB2 H 3.164 0.03 2 110 12 12 CYS C C 175.93 0.3 1 111 12 12 CYS CA C 59.17 0.3 1 112 12 12 CYS CB C 31.79 0.3 1 113 12 12 CYS N N 118.48 0.3 1 114 13 13 LEU H H 8.19 0.03 1 115 13 13 LEU HA H 4.131 0.03 1 116 13 13 LEU HB2 H 1.624 0.03 2 117 13 13 LEU HB3 H 2.102 0.03 2 118 13 13 LEU HG H 1.39 0.03 1 119 13 13 LEU HD1 H 0.878 0.03 2 120 13 13 LEU HD2 H 0.815 0.03 2 121 13 13 LEU C C 175.82 0.3 1 122 13 13 LEU CA C 56.54 0.3 1 123 13 13 LEU CB C 38.2 0.3 1 124 13 13 LEU CG C 27.15 0.3 1 125 13 13 LEU CD1 C 25.41 0.3 1 126 13 13 LEU CD2 C 22.75 0.3 1 127 13 13 LEU N N 118.61 0.3 1 128 14 14 MET H H 8.26 0.03 1 129 14 14 MET HA H 4.781 0.03 1 130 14 14 MET HB2 H 2.125 0.03 2 131 14 14 MET HB3 H 2.49 0.03 2 132 14 14 MET HG2 H 2.531 0.03 2 133 14 14 MET HG3 H 2.67 0.03 2 134 14 14 MET HE H 2.14 0.03 1 135 14 14 MET C C 174.87 0.3 1 136 14 14 MET CA C 53.79 0.3 1 137 14 14 MET CB C 35.8 0.3 1 138 14 14 MET CG C 32.6 0.3 1 139 14 14 MET CE C 17.3 0.3 1 140 14 14 MET N N 119.05 0.3 1 141 15 15 ALA H H 8.0 0.03 1 142 15 15 ALA HA H 4.322 0.03 1 143 15 15 ALA HB H 1.395 0.03 1 144 15 15 ALA C C 177.52 0.3 1 145 15 15 ALA CA C 52.89 0.3 1 146 15 15 ALA CB C 18.61 0.3 1 147 15 15 ALA N N 121.29 0.3 1 148 16 16 LEU H H 7.65 0.03 1 149 16 16 LEU HA H 4.406 0.03 1 150 16 16 LEU HB2 H 1.088 0.03 2 151 16 16 LEU HB3 H 1.698 0.03 2 152 16 16 LEU HG H 1.444 0.03 1 153 16 16 LEU HD1 H 0.838 0.03 2 154 16 16 LEU HD2 H 0.702 0.03 2 155 16 16 LEU C C 178.04 0.3 1 156 16 16 LEU CA C 56.18 0.3 1 157 16 16 LEU CB C 44.21 0.3 1 158 16 16 LEU CG C 27.76 0.3 1 159 16 16 LEU CD1 C 24.05 0.3 1 160 16 16 LEU CD2 C 26.63 0.3 1 161 16 16 LEU N N 119.3 0.3 1 162 17 17 ARG H H 8.68 0.03 1 163 17 17 ARG HA H 4.57 0.03 1 164 17 17 ARG HB2 H 1.887 0.03 2 165 17 17 ARG HB3 H 2.02 0.03 2 166 17 17 ARG HG2 H 1.89 0.03 2 167 17 17 ARG HG3 H 1.683 0.03 2 168 17 17 ARG HD2 H 3.265 0.03 2 169 17 17 ARG HD3 H 3.355 0.03 2 170 17 17 ARG C C 175.8 0.3 1 171 17 17 ARG CA C 55.27 0.3 1 172 17 17 ARG CB C 31.85 0.3 1 173 17 17 ARG CG C 26.55 0.3 1 174 17 17 ARG CD C 43.66 0.3 1 175 17 17 ARG N N 125.98 0.3 1 176 18 18 GLU H H 9.03 0.03 1 177 18 18 GLU HA H 3.846 0.03 1 178 18 18 GLU HB2 H 2.277 0.03 2 179 18 18 GLU HB3 H 2.11 0.03 2 180 18 18 GLU HG2 H 2.243 0.03 2 181 18 18 GLU HG3 H 2.293 0.03 2 182 18 18 GLU C C 174.68 0.3 1 183 18 18 GLU CA C 56.84 0.3 1 184 18 18 GLU CB C 27.98 0.3 1 185 18 18 GLU CG C 36.95 0.3 1 186 18 18 GLU N N 126.31 0.3 1 187 19 19 ALA H H 8.14 0.03 1 188 19 19 ALA HA H 4.45 0.03 1 189 19 19 ALA HB H 1.309 0.03 1 190 19 19 ALA C C 178.54 0.3 1 191 19 19 ALA CA C 53.0 0.3 1 192 19 19 ALA CB C 21.35 0.3 1 193 19 19 ALA N N 120.77 0.3 1 194 20 20 VAL H H 9.12 0.03 1 195 20 20 VAL HA H 4.817 0.03 1 196 20 20 VAL HB H 1.99 0.03 1 197 20 20 VAL HG1 H 0.922 0.03 2 198 20 20 VAL HG2 H 0.974 0.03 2 199 20 20 VAL C C 173.55 0.3 1 200 20 20 VAL CA C 59.23 0.3 1 201 20 20 VAL CB C 35.47 0.3 1 202 20 20 VAL CG1 C 21.77 0.3 1 203 20 20 VAL CG2 C 20.56 0.3 1 204 20 20 VAL N N 116.22 0.3 1 205 21 21 GLN H H 8.99 0.03 1 206 21 21 GLN HA H 5.566 0.03 1 207 21 21 GLN HB2 H 1.791 0.03 2 208 21 21 GLN HB3 H 1.862 0.03 2 209 21 21 GLN HG2 H 2.058 0.03 2 210 21 21 GLN HG3 H 2.467 0.03 2 211 21 21 GLN HE21 H 7.54 0.03 2 212 21 21 GLN HE22 H 6.772 0.03 2 213 21 21 GLN C C 175.42 0.3 1 214 21 21 GLN CA C 53.35 0.3 1 215 21 21 GLN CB C 32.47 0.3 1 216 21 21 GLN CG C 34.3 0.3 1 217 21 21 GLN N N 121.52 0.3 1 218 21 21 GLN NE2 N 111.56 0.3 1 219 22 22 THR H H 8.76 0.03 1 220 22 22 THR HA H 5.0 0.03 1 221 22 22 THR HB H 4.81 0.03 1 222 22 22 THR HG2 H 1.42 0.03 1 223 22 22 THR CA C 59.83 0.3 1 224 22 22 THR CB C 67.45 0.3 1 225 22 22 THR CG2 C 23.63 0.3 1 226 22 22 THR N N 113.66 0.3 1 227 23 23 PRO HA H 4.48 0.03 1 228 23 23 PRO HB2 H 2.54 0.03 2 229 23 23 PRO HB3 H 2.172 0.03 2 230 23 23 PRO HG2 H 2.324 0.03 2 231 23 23 PRO HG3 H 2.168 0.03 2 232 23 23 PRO HD2 H 3.999 0.03 2 233 23 23 PRO HD3 H 4.122 0.03 2 234 23 23 PRO C C 176.67 0.3 1 235 23 23 PRO CA C 65.66 0.3 1 236 23 23 PRO CB C 31.73 0.3 1 237 23 23 PRO CG C 28.7 0.3 1 238 23 23 PRO CD C 51.02 0.3 1 239 24 24 CYS H H 7.448 0.03 1 240 24 24 CYS HA H 4.57 0.03 1 241 24 24 CYS HB2 H 2.89 0.03 2 242 24 24 CYS HB3 H 3.406 0.03 2 243 24 24 CYS C C 174.77 0.3 1 244 24 24 CYS CA C 56.9 0.3 1 245 24 24 CYS CB C 28.52 0.3 1 246 24 24 CYS N N 110.37 0.3 1 247 25 25 GLY H H 8.08 0.03 1 248 25 25 GLY HA2 H 3.649 0.03 2 249 25 25 GLY HA3 H 3.96 0.03 2 250 25 25 GLY C C 174.04 0.3 1 251 25 25 GLY CA C 45.78 0.3 1 252 25 25 GLY N N 110.16 0.3 1 253 26 26 HIS H H 7.71 0.03 1 254 26 26 HIS HA H 4.53 0.03 1 255 26 26 HIS HB2 H 2.625 0.03 2 256 26 26 HIS HB3 H 2.914 0.03 2 257 26 26 HIS HD2 H 7.22 0.03 3 258 26 26 HIS HE1 H 8.065 0.03 3 259 26 26 HIS C C 172.27 0.3 1 260 26 26 HIS CA C 59.56 0.3 1 261 26 26 HIS CB C 33.58 0.3 1 262 26 26 HIS CD2 C 118.28 0.3 1 263 26 26 HIS N N 120.79 0.3 1 264 27 27 ARG H H 7.706 0.03 1 265 27 27 ARG HA H 5.49 0.03 1 266 27 27 ARG HB2 H 1.478 0.03 2 267 27 27 ARG HG2 H 1.468 0.03 2 268 27 27 ARG HG3 H 1.376 0.03 2 269 27 27 ARG HD2 H 2.926 0.03 2 270 27 27 ARG HD3 H 2.967 0.03 2 271 27 27 ARG C C 174.28 0.3 1 272 27 27 ARG CA C 54.55 0.3 1 273 27 27 ARG CB C 33.7 0.3 1 274 27 27 ARG CG C 27.83 0.3 1 275 27 27 ARG CD C 43.67 0.3 1 276 27 27 ARG N N 119.08 0.3 1 277 28 28 PHE H H 8.384 0.03 1 278 28 28 PHE HA H 5.267 0.03 1 279 28 28 PHE HB2 H 2.266 0.03 2 280 28 28 PHE HB3 H 3.322 0.03 2 281 28 28 PHE HD1 H 7.17 0.03 3 282 28 28 PHE HE1 H 7.0 0.03 3 283 28 28 PHE HZ H 7.1 0.03 1 284 28 28 PHE C C 175.61 0.3 1 285 28 28 PHE CA C 55.37 0.3 1 286 28 28 PHE CB C 46.57 0.3 1 287 28 28 PHE N N 115.94 0.3 1 288 29 29 CYS H H 8.75 0.03 1 289 29 29 CYS HA H 4.34 0.03 1 290 29 29 CYS HB2 H 3.45 0.03 2 291 29 29 CYS HB3 H 3.69 0.03 2 292 29 29 CYS C C 179.18 0.3 1 293 29 29 CYS CA C 60.3 0.3 1 294 29 29 CYS CB C 31.4 0.3 1 295 29 29 CYS N N 124.65 0.3 1 296 30 30 LYS H H 8.27 0.03 1 297 30 30 LYS HA H 3.867 0.03 1 298 30 30 LYS HB2 H 1.918 0.03 2 299 30 30 LYS HB3 H 2.467 0.03 2 300 30 30 LYS HG2 H 1.226 0.03 2 301 30 30 LYS HG3 H 1.418 0.03 2 302 30 30 LYS HD2 H 1.657 0.03 2 303 30 30 LYS HE2 H 2.845 0.03 2 304 30 30 LYS C C 177.69 0.3 1 305 30 30 LYS CA C 61.37 0.3 1 306 30 30 LYS CB C 32.12 0.3 1 307 30 30 LYS CG C 25.34 0.3 1 308 30 30 LYS CD C 29.79 0.3 1 309 30 30 LYS CE C 42.08 0.3 1 310 30 30 LYS N N 126.59 0.3 1 311 31 31 ALA H H 8.94 0.03 1 312 31 31 ALA HA H 4.022 0.03 1 313 31 31 ALA HB H 1.466 0.03 1 314 31 31 ALA C C 181.24 0.3 1 315 31 31 ALA CA C 55.04 0.3 1 316 31 31 ALA CB C 18.59 0.3 1 317 31 31 ALA N N 115.65 0.3 1 318 32 32 CYS H H 7.01 0.03 1 319 32 32 CYS HA H 3.986 0.03 1 320 32 32 CYS HB2 H 2.915 0.03 2 321 32 32 CYS HB3 H 3.089 0.03 2 322 32 32 CYS C C 177.99 0.3 1 323 32 32 CYS CA C 63.73 0.3 1 324 32 32 CYS CB C 29.91 0.3 1 325 32 32 CYS N N 115.83 0.3 1 326 33 33 ILE H H 8.05 0.03 1 327 33 33 ILE HA H 4.0 0.03 1 328 33 33 ILE HB H 1.177 0.03 1 329 33 33 ILE HG12 H 0.785 0.03 1 330 33 33 ILE HG13 H 1.077 0.03 1 331 33 33 ILE HG2 H 1.08 0.03 1 332 33 33 ILE HD1 H 0.05 0.03 1 333 33 33 ILE C C 175.89 0.3 1 334 33 33 ILE CA C 59.31 0.3 1 335 33 33 ILE CB C 37.96 0.3 1 336 33 33 ILE CG1 C 30.209 0.3 2 337 33 33 ILE CG2 C 20.69 0.3 1 338 33 33 ILE CD1 C 13.0 0.3 1 339 33 33 ILE N N 118.8 0.3 1 340 34 34 ILE H H 8.0 0.03 1 341 34 34 ILE HA H 3.61 0.03 1 342 34 34 ILE HB H 1.83 0.03 1 343 34 34 ILE HG12 H 1.148 0.03 1 344 34 34 ILE HG13 H 1.635 0.03 1 345 34 34 ILE HG2 H 0.812 0.03 1 346 34 34 ILE HD1 H 0.722 0.03 1 347 34 34 ILE C C 177.91 0.3 1 348 34 34 ILE CA C 65.44 0.3 1 349 34 34 ILE CB C 36.71 0.3 1 350 34 34 ILE CG1 C 29.43 0.3 2 351 34 34 ILE CG2 C 16.75 0.3 1 352 34 34 ILE CD1 C 12.47 0.3 1 353 34 34 ILE N N 124.36 0.3 1 354 35 35 LYS H H 7.21 0.03 1 355 35 35 LYS HA H 3.914 0.03 1 356 35 35 LYS HB2 H 1.841 0.03 2 357 35 35 LYS HB3 H 1.964 0.03 2 358 35 35 LYS HG2 H 1.683 0.03 2 359 35 35 LYS HD2 H 1.379 0.03 2 360 35 35 LYS HD3 H 1.478 0.03 2 361 35 35 LYS HE2 H 2.989 0.03 2 362 35 35 LYS C C 177.5 0.3 1 363 35 35 LYS CA C 59.75 0.3 1 364 35 35 LYS CB C 32.16 0.3 1 365 35 35 LYS CG C 29.46 0.3 1 366 35 35 LYS CD C 24.98 0.3 1 367 35 35 LYS CE C 42.31 0.3 1 368 35 35 LYS N N 119.55 0.3 1 369 36 36 SER H H 7.71 0.03 1 370 36 36 SER HA H 4.109 0.03 1 371 36 36 SER HB2 H 4.09 0.03 2 372 36 36 SER HB3 H 3.73 0.03 2 373 36 36 SER C C 177.82 0.3 1 374 36 36 SER CA C 62.02 0.3 1 375 36 36 SER CB C 64.09 0.3 1 376 36 36 SER N N 112.73 0.3 1 377 37 37 ILE H H 8.47 0.03 1 378 37 37 ILE HA H 4.123 0.03 1 379 37 37 ILE HB H 1.745 0.03 1 380 37 37 ILE HG12 H 1.737 0.03 1 381 37 37 ILE HG13 H 0.869 0.03 1 382 37 37 ILE HG2 H 0.539 0.03 1 383 37 37 ILE HD1 H 0.611 0.03 1 384 37 37 ILE C C 178.58 0.3 1 385 37 37 ILE CA C 63.56 0.3 1 386 37 37 ILE CB C 38.03 0.3 1 387 37 37 ILE CG1 C 28.94 0.3 2 388 37 37 ILE CG2 C 17.33 0.3 1 389 37 37 ILE CD1 C 14.16 0.3 1 390 37 37 ILE N N 120.74 0.3 1 391 38 38 ARG H H 7.68 0.03 1 392 38 38 ARG HA H 3.96 0.03 1 393 38 38 ARG HB2 H 1.881 0.03 2 394 38 38 ARG HB3 H 1.95 0.03 2 395 38 38 ARG HG2 H 1.625 0.03 2 396 38 38 ARG HG3 H 1.829 0.03 2 397 38 38 ARG HD2 H 3.144 0.03 2 398 38 38 ARG C C 178.18 0.3 1 399 38 38 ARG CA C 59.08 0.3 1 400 38 38 ARG CB C 30.31 0.3 1 401 38 38 ARG CG C 27.3 0.3 1 402 38 38 ARG CD C 43.64 0.3 1 403 38 38 ARG N N 119.3 0.3 1 404 39 39 ASP H H 8.44 0.03 1 405 39 39 ASP HA H 4.587 0.03 1 406 39 39 ASP HB2 H 2.689 0.03 2 407 39 39 ASP HB3 H 2.651 0.03 2 408 39 39 ASP C C 177.41 0.3 1 409 39 39 ASP CA C 56.25 0.3 1 410 39 39 ASP CB C 41.41 0.3 1 411 39 39 ASP N N 117.33 0.3 1 412 40 40 ALA H H 9.01 0.03 1 413 40 40 ALA HA H 4.596 0.03 1 414 40 40 ALA HB H 1.449 0.03 1 415 40 40 ALA CA C 52.31 0.3 1 416 40 40 ALA CB C 20.31 0.3 1 417 40 40 ALA N N 122.57 0.3 1 418 41 41 GLY H H 7.57 0.03 1 419 41 41 GLY HA2 H 3.814 0.03 2 420 41 41 GLY HA3 H 4.472 0.03 2 421 41 41 GLY CA C 44.16 0.3 1 422 41 41 GLY N N 106.9 0.3 1 423 42 42 HIS HA H 4.534 0.03 1 424 42 42 HIS HB2 H 3.04 0.03 2 425 42 42 HIS HB3 H 3.537 0.03 2 426 42 42 HIS HD2 H 7.18 0.03 3 427 42 42 HIS HE1 H 8.065 0.03 3 428 42 42 HIS C C 175.18 0.3 1 429 42 42 HIS CA C 56.67 0.3 1 430 42 42 HIS CB C 27.37 0.3 1 431 43 43 LYS H H 8.374 0.03 1 432 43 43 LYS HA H 5.2 0.03 1 433 43 43 LYS HB2 H 1.274 0.03 2 434 43 43 LYS HB3 H 1.525 0.03 2 435 43 43 LYS HG2 H 0.963 0.03 2 436 43 43 LYS HD2 H 1.46 0.03 2 437 43 43 LYS HD3 H 1.525 0.03 2 438 43 43 LYS HE2 H 2.899 0.03 2 439 43 43 LYS HE3 H 2.836 0.03 2 440 43 43 LYS C C 174.16 0.3 1 441 43 43 LYS CA C 54.08 0.3 1 442 43 43 LYS CB C 35.82 0.3 1 443 43 43 LYS CG C 23.65 0.3 1 444 43 43 LYS CD C 29.64 0.3 1 445 43 43 LYS CE C 42.36 0.3 1 446 43 43 LYS N N 122.12 0.3 1 447 44 44 CYS H H 9.154 0.03 1 448 44 44 CYS HA H 4.37 0.03 1 449 44 44 CYS HB2 H 2.97 0.03 2 450 44 44 CYS HB3 H 3.573 0.03 2 451 44 44 CYS C C 176.03 0.3 1 452 44 44 CYS CA C 56.46 0.3 1 453 44 44 CYS CB C 30.94 0.3 1 454 44 44 CYS N N 126.19 0.3 1 455 45 45 PRO HA H 4.37 0.03 1 456 45 45 PRO HB2 H 1.927 0.03 2 457 45 45 PRO HB3 H 2.15 0.03 2 458 45 45 PRO HG2 H 1.683 0.03 2 459 45 45 PRO HG3 H 1.746 0.03 2 460 45 45 PRO HD2 H 3.807 0.03 2 461 45 45 PRO HD3 H 3.508 0.03 2 462 45 45 PRO C C 177.15 0.3 1 463 45 45 PRO CA C 63.95 0.3 1 464 45 45 PRO CB C 31.99 0.3 1 465 45 45 PRO CG C 27.06 0.3 1 466 45 45 PRO CD C 50.59 0.3 1 467 46 46 VAL H H 8.68 0.03 1 468 46 46 VAL HA H 3.777 0.03 1 469 46 46 VAL HB H 1.396 0.03 1 470 46 46 VAL HG1 H 0.681 0.03 2 471 46 46 VAL HG2 H 0.632 0.03 2 472 46 46 VAL C C 176.9 0.3 1 473 46 46 VAL CA C 65.21 0.3 1 474 46 46 VAL CB C 32.33 0.3 1 475 46 46 VAL CG1 C 21.44 0.3 1 476 46 46 VAL CG2 C 21.06 0.3 1 477 46 46 VAL N N 121.43 0.3 1 478 47 47 ASP H H 7.39 0.03 1 479 47 47 ASP HA H 4.88 0.03 1 480 47 47 ASP HB2 H 2.644 0.03 2 481 47 47 ASP HB3 H 3.317 0.03 2 482 47 47 ASP C C 176.39 0.3 1 483 47 47 ASP CA C 54.23 0.3 1 484 47 47 ASP CB C 43.09 0.3 1 485 47 47 ASP N N 114.91 0.3 1 486 48 48 ASN H H 8.52 0.03 1 487 48 48 ASN HA H 4.33 0.03 1 488 48 48 ASN HB2 H 3.04 0.03 2 489 48 48 ASN HD21 H 7.476 0.03 2 490 48 48 ASN HD22 H 6.83 0.03 2 491 48 48 ASN C C 174.3 0.3 1 492 48 48 ASN CA C 55.67 0.3 1 493 48 48 ASN CB C 38.04 0.3 1 494 48 48 ASN N N 115.66 0.3 1 495 48 48 ASN ND2 N 113.49 0.3 1 496 49 49 GLU H H 8.73 0.03 1 497 49 49 GLU HA H 4.212 0.03 1 498 49 49 GLU HB2 H 2.109 0.03 2 499 49 49 GLU HG2 H 2.109 0.03 2 500 49 49 GLU HG3 H 2.324 0.03 2 501 49 49 GLU C C 176.45 0.3 1 502 49 49 GLU CA C 56.95 0.3 1 503 49 49 GLU CB C 30.03 0.3 1 504 49 49 GLU CG C 36.63 0.3 1 505 49 49 GLU N N 120.63 0.3 1 506 50 50 ILE H H 8.52 0.03 1 507 50 50 ILE HA H 4.02 0.03 1 508 50 50 ILE HB H 1.818 0.03 1 509 50 50 ILE HG12 H 1.338 0.03 1 510 50 50 ILE HG13 H 1.729 0.03 1 511 50 50 ILE HG2 H 0.969 0.03 1 512 50 50 ILE HD1 H 0.965 0.03 1 513 50 50 ILE C C 175.37 0.3 1 514 50 50 ILE CA C 62.92 0.3 1 515 50 50 ILE CB C 37.83 0.3 1 516 50 50 ILE CG1 C 28.65 0.3 2 517 50 50 ILE CG2 C 17.44 0.3 1 518 50 50 ILE CD1 C 12.67 0.3 1 519 50 50 ILE N N 122.42 0.3 1 520 51 51 LEU H H 7.58 0.03 1 521 51 51 LEU HA H 4.64 0.03 1 522 51 51 LEU HB2 H 1.254 0.03 2 523 51 51 LEU HB3 H 1.359 0.03 2 524 51 51 LEU HG H 1.362 0.03 1 525 51 51 LEU HD1 H 0.93 0.03 2 526 51 51 LEU HD2 H 0.768 0.03 2 527 51 51 LEU C C 173.03 0.3 1 528 51 51 LEU CA C 54.05 0.3 1 529 51 51 LEU CB C 45.45 0.3 1 530 51 51 LEU CG C 26.87 0.3 1 531 51 51 LEU CD1 C 24.44 0.3 1 532 51 51 LEU CD2 C 26.12 0.3 1 533 51 51 LEU N N 127.92 0.3 1 534 52 52 LEU H H 8.06 0.03 1 535 52 52 LEU HA H 4.612 0.03 1 536 52 52 LEU HB2 H 1.518 0.03 2 537 52 52 LEU HB3 H 1.569 0.03 2 538 52 52 LEU HG H 1.55 0.03 1 539 52 52 LEU HD1 H 0.854 0.03 2 540 52 52 LEU HD2 H 0.745 0.03 2 541 52 52 LEU C C 178.46 0.3 1 542 52 52 LEU CA C 52.85 0.3 1 543 52 52 LEU CB C 43.35 0.3 1 544 52 52 LEU CG C 27.59 0.3 1 545 52 52 LEU CD1 C 24.98 0.3 1 546 52 52 LEU CD2 C 22.93 0.3 1 547 52 52 LEU N N 121.98 0.3 1 548 53 53 GLU H H 9.17 0.03 1 549 53 53 GLU HA H 3.69 0.03 1 550 53 53 GLU HB2 H 2.018 0.03 2 551 53 53 GLU HG2 H 2.27 0.03 2 552 53 53 GLU C C 177.44 0.3 1 553 53 53 GLU CA C 60.18 0.3 1 554 53 53 GLU CB C 29.66 0.3 1 555 53 53 GLU CG C 37.32 0.3 1 556 53 53 GLU N N 121.46 0.3 1 557 54 54 ASN H H 8.15 0.03 1 558 54 54 ASN HA H 4.534 0.03 1 559 54 54 ASN HB2 H 2.72 0.03 2 560 54 54 ASN HB3 H 3.026 0.03 2 561 54 54 ASN HD21 H 6.653 0.03 2 562 54 54 ASN HD22 H 7.505 0.03 2 563 54 54 ASN C C 175.87 0.3 1 564 54 54 ASN CA C 53.87 0.3 1 565 54 54 ASN CB C 37.05 0.3 1 566 54 54 ASN N N 113.14 0.3 1 567 54 54 ASN ND2 N 110.78 0.3 1 568 55 55 GLN H H 7.67 0.03 1 569 55 55 GLN HA H 4.276 0.03 1 570 55 55 GLN HB2 H 2.28 0.03 2 571 55 55 GLN HB3 H 2.18 0.03 2 572 55 55 GLN HG2 H 2.34 0.03 1 573 55 55 GLN HG3 H 2.34 0.03 1 574 55 55 GLN HE21 H 7.513 0.03 2 575 55 55 GLN HE22 H 6.727 0.03 2 576 55 55 GLN C C 174.79 0.3 1 577 55 55 GLN CA C 55.59 0.3 1 578 55 55 GLN CB C 29.14 0.3 1 579 55 55 GLN CG C 34.52 0.3 1 580 55 55 GLN N N 118.0 0.3 1 581 55 55 GLN NE2 N 111.08 0.3 1 582 56 56 LEU H H 6.965 0.03 1 583 56 56 LEU HA H 4.428 0.03 1 584 56 56 LEU HB2 H 0.95 0.03 2 585 56 56 LEU HB3 H 1.725 0.03 2 586 56 56 LEU HG H 1.708 0.03 1 587 56 56 LEU HD1 H 0.83 0.03 2 588 56 56 LEU HD2 H 0.75 0.03 2 589 56 56 LEU C C 173.08 0.3 1 590 56 56 LEU CA C 54.29 0.3 1 591 56 56 LEU CB C 42.19 0.3 1 592 56 56 LEU CG C 26.43 0.3 1 593 56 56 LEU CD1 C 26.13 0.3 1 594 56 56 LEU CD2 C 24.048 0.3 1 595 56 56 LEU N N 117.69 0.3 1 596 57 57 PHE H H 8.303 0.03 1 597 57 57 PHE HA H 5.183 0.03 1 598 57 57 PHE HB2 H 2.99 0.03 2 599 57 57 PHE HB3 H 3.16 0.03 2 600 57 57 PHE HD1 H 7.264 0.03 3 601 57 57 PHE HE1 H 7.19 0.03 3 602 57 57 PHE C C 176.36 0.3 1 603 57 57 PHE CA C 54.42 0.3 1 604 57 57 PHE CB C 39.51 0.3 1 605 57 57 PHE N N 121.036 0.3 1 606 58 58 PRO HA H 4.61 0.03 1 607 58 58 PRO HB2 H 1.987 0.03 2 608 58 58 PRO HB3 H 2.38 0.03 2 609 58 58 PRO HG2 H 2.034 0.03 2 610 58 58 PRO HG3 H 2.108 0.03 2 611 58 58 PRO HD2 H 3.718 0.03 2 612 58 58 PRO HD3 H 3.849 0.03 2 613 58 58 PRO C C 176.6 0.3 1 614 58 58 PRO CA C 63.57 0.3 1 615 58 58 PRO CB C 32.24 0.3 1 616 58 58 PRO CG C 27.61 0.3 1 617 58 58 PRO CD C 50.78 0.3 1 618 59 59 ASP H H 8.18 0.03 1 619 59 59 ASP HA H 4.594 0.03 1 620 59 59 ASP HB2 H 2.408 0.03 2 621 59 59 ASP HB3 H 2.548 0.03 2 622 59 59 ASP C C 175.96 0.3 1 623 59 59 ASP CA C 54.47 0.3 1 624 59 59 ASP CB C 42.02 0.3 1 625 59 59 ASP N N 121.16 0.3 1 626 60 60 ASN H H 8.28 0.03 1 627 60 60 ASN HA H 4.65 0.03 1 628 60 60 ASN HB2 H 2.726 0.03 2 629 60 60 ASN HD21 H 7.537 0.03 2 630 60 60 ASN HD22 H 6.84 0.03 2 631 60 60 ASN C C 174.94 0.3 1 632 60 60 ASN CA C 53.23 0.3 1 633 60 60 ASN CB C 38.79 0.3 1 634 60 60 ASN N N 119.52 0.3 1 635 60 60 ASN ND2 N 112.48 0.3 1 636 61 61 PHE H H 8.13 0.03 1 637 61 61 PHE HA H 4.53 0.03 1 638 61 61 PHE HB2 H 3.058 0.03 2 639 61 61 PHE HB3 H 3.16 0.03 2 640 61 61 PHE HD1 H 7.228 0.03 3 641 61 61 PHE HD2 H 7.31 0.03 3 642 61 61 PHE HE1 H 7.31 0.03 3 643 61 61 PHE C C 175.18 0.3 1 644 61 61 PHE CA C 58.02 0.3 1 645 61 61 PHE CB C 39.44 0.3 1 646 61 61 PHE N N 120.3 0.3 1 647 62 62 ALA H H 8.02 0.03 1 648 62 62 ALA HA H 4.273 0.03 1 649 62 62 ALA HB H 1.336 0.03 1 650 62 62 ALA C C 176.23 0.3 1 651 62 62 ALA CA C 52.39 0.3 1 652 62 62 ALA CB C 19.29 0.3 1 653 62 62 ALA N N 125.72 0.3 1 654 63 63 LYS H H 7.75 0.03 1 655 63 63 LYS HA H 4.103 0.03 1 656 63 63 LYS HB2 H 1.672 0.03 2 657 63 63 LYS HB3 H 1.815 0.03 2 658 63 63 LYS HG2 H 1.383 0.03 2 659 63 63 LYS HE2 H 2.988 0.03 2 660 63 63 LYS CA C 57.68 0.3 1 661 63 63 LYS CB C 33.8 0.3 1 662 63 63 LYS CG C 24.78 0.3 1 663 63 63 LYS CE C 42.29 0.3 1 664 63 63 LYS N N 126.02 0.3 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $NMRPipe stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units ms _Mol_system_component_name polypeptide _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 LEU N 671.1557136530294 17.60052074093173 2 4 GLY N 617.6508515609895 9.222425802835331 3 6 LYS N 457.1681685520766 13.36544677538128 4 7 TYR N 400.2582758980709 7.236599854378229 5 8 GLU N 464.323392613115 4.541227948520112 6 9 CYS N 407.014475168877 7.896166412248091 7 11 ILE N 438.2557525895668 3.118569112173867 8 12 CYS N 441.1452361996803 14.37146429995009 9 13 LEU N 427.0548014203663 5.556478544945296 10 14 MET N 445.3011094673078 8.447865694960336 11 15 ALA N 457.6630135804891 3.064531280590333 12 16 LEU N 436.1545227987561 4.393263804277913 13 17 ARG N 451.6130209269777 3.567134930567236 14 18 GLU N 391.5065387633567 5.320119820917448 15 19 ALA N 465.4270247566939 6.566000089658629 16 20 VAL N 425.9897857856774 3.645660332361528 17 21 GLN N 421.088738447566 3.087968879078578 18 22 THR N 472.7147241617611 6.150953486786291 19 24 CYS N 459.9030932139933 6.068311064767477 20 25 GLY N 447.0976691943815 3.443943085965377 21 26 HIS N 480.3759166778422 7.411522151138895 22 27 ARG N 474.4354397020882 6.119563055438341 23 28 PHE N 445.4722554692997 3.632023995164912 24 29 CYS N 433.0531570725347 3.860208806143737 25 30 LYS N 424.0134268399445 4.545005570414672 26 31 ALA N 422.1338107860602 4.324059163774924 27 32 CYS N 455.1148565694567 5.008111819502249 28 33 ILE N 434.9356835638801 8.732912552449347 29 34 ILE N 412.7113666722145 4.345496329935818 30 35 LYS N 474.402939385052 8.186605594741207 31 36 SER N 447.5319371314396 6.384766032681956 32 37 ILE N 419.6459214171822 6.173671413599955 33 38 ARG N 431.8773980807697 4.581776968693625 34 39 ASP N 463.7536932560646 8.036647167304478 35 40 ALA N 441.2432760344544 4.528587235448619 36 41 GLY N 449.9446671912704 3.928609408274615 37 43 LYS N 419.6370913011726 3.55009665025961 38 44 CYS N 412.4601800380619 5.136387299801648 39 46 VAL N 445.7284259461116 5.763729024603979 40 47 ASP N 437.0722628805291 6.353023042272472 41 48 ASN N 446.0302804132243 7.416282856331674 42 49 GLU N 465.0219374159758 10.09448786995236 43 50 ILE N 483.3788531850836 11.12280702315385 44 51 LEU N 437.9099242354602 5.106154705687727 45 52 LEU N 445.4289047988003 8.068364884164861 46 53 GLU N 403.3766861843792 4.513470896937422 47 54 ASN N 390.1899802352402 7.894164922933683 48 55 GLN N 433.884437454985 4.886504697016098 49 56 LEU N 454.8664264970711 6.037599559965215 50 57 PHE N 458.8503607340823 5.463902961691339 51 59 ASP N 466.9809530124173 6.279760205125568 52 60 ASN N 466.3199730613474 10.50365320241297 53 61 PHE N 452.9698251336184 12.01843185609116 54 62 ALA N 544.3213113504693 7.053930228335613 55 63 LYS N 875.9203954387689 16.89646938284339 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Experiment_label $2D_1H-15N_HSQC_10 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units ms _Mol_system_component_name polypeptide _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 LEU N 390.3309327613095 22.10069754356555 . . 2 4 GLY N 324.0121741278032 10.28504329888025 . . 3 6 LYS N 216.04398991879 7.701214169895041 . . 4 7 TYR N 188.4375154142311 6.422814598753486 . . 5 8 GLU N 201.1346271969787 2.906333901636679 . . 6 9 CYS N 154.9530157655274 2.656411354269282 . . 7 11 ILE N 165.6131698668887 0.7852051033065194 . . 8 12 CYS N 164.3003251516726 1.764994265979597 . . 9 13 LEU N 146.4197197106667 1.113863986261904 . . 10 14 MET N 154.3583519484259 2.104105220313298 . . 11 15 ALA N 180.5284907793925 1.034159075806982 . . 12 16 LEU N 165.85387634082 1.483488108047198 . . 13 17 ARG N 171.8347655878549 1.839111839822951 . . 14 18 GLU N 151.5854923326658 1.540215388843267 . . 15 19 ALA N 172.3285805831886 4.025105632857003 . . 16 20 VAL N 115.0685631313149 0.9039389971254602 . . 17 21 GLN N 125.8823035788158 0.6566268431480542 . . 18 22 THR N 117.6892696396461 1.993352774639892 . . 19 24 CYS N 161.9823072206094 1.641140567864297 . . 20 25 GLY N 123.7302317156969 1.502678155543457 . . 21 26 HIS N 107.8687881823213 2.149628014029878 . . 22 27 ARG N 134.8508989588812 1.70399548724122 . . 23 28 PHE N 167.6361245629524 1.472348281481929 . . 24 29 CYS N 172.5574798208445 3.320353800896414 . . 25 30 LYS N 147.2006268188043 1.207108563081191 . . 26 31 ALA N 153.7645212596568 0.7844800996769577 . . 27 32 CYS N 159.4856350709223 0.5703141094562636 . . 28 33 ILE N 136.8527428986322 2.050211901563918 . . 29 34 ILE N 149.0210590204093 1.099947899553153 . . 30 35 LYS N 154.7932674993011 2.332710013389836 . . 31 36 SER N 158.1105939644399 0.7491851004909146 . . 32 37 ILE N 138.7506145418344 1.244049381930295 . . 33 38 ARG N 138.8856309088239 0.6931755601261239 . . 34 39 ASP N 165.7557599795914 1.296492559476833 . . 35 40 ALA N 170.2855141077948 1.173756503485208 . . 36 41 GLY N 185.4100584733967 2.713534177746355 . . 37 43 LYS N 127.024927889613 2.419101648079215 . . 38 44 CYS N 170.4284640986811 1.647175808316756 . . 39 46 VAL N 170.879261940753 1.304841314440111 . . 40 47 ASP N 168.8228755361993 1.421326252594931 . . 41 48 ASN N 156.9612015626736 2.009167268968399 . . 42 49 GLU N 147.15325862429 2.534105831140974 . . 43 50 ILE N 174.7185446840579 6.005798569373351 . . 44 51 LEU N 137.0245489968235 1.50219509020079 . . 45 52 LEU N 187.016521807662 2.530568032581832 . . 46 53 GLU N 138.1184429341659 1.375196183647343 . . 47 54 ASN N 117.8323540076593 0.8657607093331342 . . 48 55 GLN N 166.9148827425773 2.04244736032333 . . 49 56 LEU N 131.5440448065045 1.510829517159479 . . 50 57 PHE N 140.2040547302189 0.9692788013376865 . . 51 59 ASP N 166.5624101767659 2.342775422244304 . . 52 60 ASN N 233.6580426838045 4.879042503463635 . . 53 61 PHE N 261.4818118749635 5.167529726834053 . . 54 62 ALA N 387.0920107200127 9.210129840660526 . . 55 63 LYS N 553.0677935298422 15.47988080453978 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name polypeptide _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 0 _NOE_reference_description 'NOE values represent the saturated/unsaturated peak height ratios' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 LEU -0.40117 0.020566 4 GLY -0.33820 0.031276 7 TYR 0.39636 0.022252 8 GLU 0.54786 0.014792 9 CYS 0.70773 0.016727 11 ILE 0.80281 0.017792 12 CYS 0.71773 0.013649 13 LEU 0.77428 0.016190 14 MET 0.67706 0.012669 15 ALA 0.65093 0.010021 16 LEU 0.66209 0.014322 17 ARG 0.69552 0.019799 18 GLU 0.69652 0.017802 19 ALA 0.76458 0.011579 20 VAL 0.75159 0.025590 21 GLN 0.67948 0.022506 22 THR 0.73644 0.027272 24 CYS 0.74743 0.015986 25 GLY 0.70535 0.020457 26 HIS 0.67743 0.023593 27 ARG 0.69271 0.024590 28 PHE 0.71696 0.020069 29 CYS 0.69657 0.014273 30 LYS 0.75343 0.016321 31 ALA 0.71394 0.012238 32 CYS 0.73218 0.013206 33 ILE 0.72565 0.015551 34 ILE 0.71472 0.013120 35 LYS 0.76514 0.011311 36 SER 0.72800 0.011377 37 ILE 0.74112 0.015510 38 ARG 0.66925 0.013609 39 ASP 0.70777 0.012320 40 ALA 0.66944 0.017720 41 GLY 0.65367 0.013785 43 LYS 0.70663 0.021880 44 CYS 0.77965 0.016117 46 VAL 0.73197 0.015611 47 ASP 0.72891 0.014213 48 ASN 0.75629 0.015483 49 GLU 0.76223 0.019714 50 ILE 0.72299 0.012573 51 LEU 0.72249 0.023410 52 LEU 0.60129 0.014628 53 GLU 0.65979 0.024522 54 ASN 0.71739 0.025068 55 GLN 0.69989 0.017219 56 LEU 0.64365 0.018617 57 PHE 0.62966 0.016134 59 ASP 0.56492 0.013655 60 ASN 0.33304 0.018078 61 PHE 0.18582 0.011522 62 ALA -0.16617 0.010916 63 LYS -0.59892 0.0078088 stop_ save_