data_4445 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments and coupling constants for the HRDC domain from S. cerevisiae Sgs1 RecQ helicase ; _BMRB_accession_number 4445 _BMRB_flat_file_name bmr4445.str _Entry_type original _Submission_date 1999-10-22 _Accession_date 1999-10-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; 1. We also submit cross correlated relaxation rates in Hz and H/D-isotope shift effects on the C-alpha chemical shifts (values in ppb). psi refinement: The structures have been directly refined against cross-correlated relaxation rates (C-alpha-H-alpha dipole, CO CSA) and the three-bond H/D isotope effect on the C-alpha chemical shift, see reference 3. 2. Due to the use of floating chirality assignment some atom names for diastereotopic methylene protons or methyl groups might be reversed compared to the restraint files! ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Zhihong . . 2 Macias Maria J. . 3 Bottomley Matthew J. . 4 Stier Gunter . . 5 Linge Jens P. . 6 Nilges Michael . . 7 Bork Peer . . 8 Sattler Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 907 "13C chemical shifts" 289 "15N chemical shifts" 158 "coupling constants" 53 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-07-18 original author . stop_ _Original_release_date 2000-07-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The 3D structure of the HRDC domain and implications for the Werner and Bloom syndrome proteins. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20113483 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Zhihong . . 2 Macias Maria J. . 3 Bottomley Matthew J. . 4 Stier Gunter . . 5 Linge Jens P. . 6 Nilges Michael . . 7 Bork Peer . . 8 Sattler Michael . . stop_ _Journal_abbreviation Structure _Journal_name_full Structure _Journal_volume 7 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1557 _Page_last 1566 _Year 1999 _Details . loop_ _Keyword 'Bloom syndrome' 'Werner syndrome' 'HRDC domain' 'RecQ helicases' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref1 _Saveframe_category citation _Citation_full "Nilges, M. and O' Donoghue, S. (1998) Prog. NMR Spectroscopy 32, 107-139." _Citation_title 'Ambiguous NOEs and automated NOE assignment' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nilges Michael . . 2 O'Donoghue Sean I. . stop_ _Journal_abbreviation 'Prog. NMR Spectroscopy' _Journal_name_full 'Progress in Nuclear Magnetic Resonance Spectroscopy' _Journal_volume 32 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 107 _Page_last 139 _Year 1998 _Details . save_ save_ref2 _Saveframe_category citation _Citation_full ; A. T. Brunger, P. D. Adams, G. M. Clore, W. L. Delano, P. Gros, R. W. Grosse-Kunstleve, J.-S. Jiang, J. Kuszewski, M. Nilges, N. S. Pannu, R. J. Read, L. M. Rice, T. Simonson, G. L. Warren ; _Citation_title 'Crystallography & NMR system: A new software suite for macromolecular structure determination.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9757107 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brunger 'A. T.' T. . 2 Adams 'P. D.' D. . 3 Clore 'G. M.' M. . 4 DeLano 'W. L.' L. . 5 Gros P. . . 6 Grosse-Kunstleve 'R. W.' W. . 7 Jiang 'J. S.' S. . 8 Kuszewski J. . . 9 Nilges M. . . 10 Pannu 'N. S.' S. . 11 Read 'R. J.' J. . 12 Rice 'L. M.' M. . 13 Simonson T. . . 14 Warren 'G. L.' L. . stop_ _Journal_abbreviation 'Acta Crystallogr. D Biol. Crystallogr.' _Journal_name_full 'Acta crystallographica. Section D, Biological crystallography' _Journal_volume 54 _Journal_issue 'Pt 5' _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 905 _Page_last 921 _Year 1998 _Details ; A new software suite, called Crystallography & NMR System (CNS), has been developed for macromolecular structure determination by X-ray crystallography or solution nuclear magnetic resonance (NMR) spectroscopy. In contrast to existing structure-determination programs, the architecture of CNS is highly flexible, allowing for extension to other structure-determination methods, such as electron microscopy and solid-state NMR spectroscopy. CNS has a hierarchical structure: a high-level hypertext markup language (HTML) user interface, task-oriented user input files, module files, a symbolic structure-determination language (CNS language), and low-level source code. Each layer is accessible to the user. The novice user may just use the HTML interface, while the more advanced user may use any of the other layers. The source code will be distributed, thus source-code modification is possible. The CNS language is sufficiently powerful and flexible that many new algorithms can be easily implemented in the CNS language without changes to the source code. The CNS language allows the user to perform operations on data structures, such as structure factors, electron-density maps, and atomic properties. The power of the CNS language has been demonstrated by the implementation of a comprehensive set of crystallographic procedures for phasing, density modification and refinement. User-friendly task-oriented input files are available for nearly all aspects of macromolecular structure determination by X-ray crystallography and solution NMR. ; save_ save_ref3 _Saveframe_category citation _Citation_full ; Refinement of the protein backbone angle y in NMR structure calculations. R Sprangers, MJ Bottomley, JP Linge, J Schultz, M Nilges and M Sattler. Journal of Biomolecular NMR (2000) 16, 47-58. ; _Citation_title 'Refinement of the protein backbone angle psi in NMR structure calculations' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10718612 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sprangers R. . . 2 Bottomley M.J. . . 3 Linge J.P. . . 4 Schultz J. . . 5 Nilges M. . . 6 Sattler M. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 16 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 47 _Page_last 58 _Year 2000 _Details . save_ save_ref4 _Saveframe_category citation _Citation_full 'Linge, J.P. and Nilges, M. (1999) Journal of Biomolecular NMR, 13, 51-59.' _Citation_title 'Influence of non-bonded parameters on the quality of NMR structures: a new force field for NMR structure calculation' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10905826 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Linge J.P. . . 2 Nilges M. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 13 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 51 _Page_last 59 _Year 1999 _Details . save_ save_ref5 _Saveframe_category citation _Citation_full ; Assigning Ambiguous NOEs with ARIA. JP Linge, S O'Donoghue and M Nilges. Methods in Enzymology (2001) ; _Citation_title 'Automated assignment of ambiguous nuclear overhauser effects with ARIA' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11462826 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Linge J. P. . 2 O'Donoghue S. I. . 3 Nilges Michael . . stop_ _Journal_abbreviation 'Methods Enzymol.' _Journal_name_full . _Journal_volume 339 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 71 _Page_last 90 _Year 2001 _Details . save_ ################################## # Molecular system description # ################################## save_system_HRDC _Saveframe_category molecular_system _Mol_system_name 'HRDC domain' _Abbreviation_common HRDC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HRDC $HRDC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'auxiliary domain in RecQ helicases' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HRDC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'HRDC domain of Sgs1 RecQ helicase' _Abbreviation_common HRDC _Molecular_mass 10681 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; MKHHHHHHPMELNNLRMTYE RLRELSLNLGNRMVPPVGNF MPDSILKKMAAILPMNDSAF ATLGTVEDKYRRRFKYFKAT IADLSKKRSSE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 PRO 10 MET 11 GLU 12 LEU 13 ASN 14 ASN 15 LEU 16 ARG 17 MET 18 THR 19 TYR 20 GLU 21 ARG 22 LEU 23 ARG 24 GLU 25 LEU 26 SER 27 LEU 28 ASN 29 LEU 30 GLY 31 ASN 32 ARG 33 MET 34 VAL 35 PRO 36 PRO 37 VAL 38 GLY 39 ASN 40 PHE 41 MET 42 PRO 43 ASP 44 SER 45 ILE 46 LEU 47 LYS 48 LYS 49 MET 50 ALA 51 ALA 52 ILE 53 LEU 54 PRO 55 MET 56 ASN 57 ASP 58 SER 59 ALA 60 PHE 61 ALA 62 THR 63 LEU 64 GLY 65 THR 66 VAL 67 GLU 68 ASP 69 LYS 70 TYR 71 ARG 72 ARG 73 ARG 74 PHE 75 LYS 76 TYR 77 PHE 78 LYS 79 ALA 80 THR 81 ILE 82 ALA 83 ASP 84 LEU 85 SER 86 LYS 87 LYS 88 ARG 89 SER 90 SER 91 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1D8B "Nmr Structure Of The Hrdc Domain From Saccharomyces Cerevisiae Recq Helicase" 87.91 81 100.00 100.00 6.51e-50 DBJ GAA25638 "K7_Sgs1p [Saccharomyces cerevisiae Kyokai no. 7]" 90.11 1447 98.78 98.78 9.37e-46 EMBL CAA87811 "Tps1p [Saccharomyces cerevisiae]" 90.11 1447 98.78 98.78 8.42e-46 EMBL CAY82020 "Sgs1p [Saccharomyces cerevisiae EC1118]" 90.11 1447 98.78 98.78 8.67e-46 GB AAA35167 "bps. 390..881 = homology to E.coli recQ; bps. 414..430 = ATP binding site [Saccharomyces cerevisiae]" 90.11 1447 98.78 98.78 8.42e-46 GB AAB60289 "Sgs1p [Saccharomyces cerevisiae]" 90.11 1447 98.78 98.78 8.42e-46 GB AHY76643 "Sgs1p [Saccharomyces cerevisiae YJM993]" 90.11 1447 98.78 98.78 8.67e-46 GB AJP40883 "Sgs1p [Saccharomyces cerevisiae YJM1078]" 90.11 1447 98.78 98.78 8.42e-46 GB AJS62054 "Sgs1p [Saccharomyces cerevisiae YJM189]" 90.11 1447 98.78 98.78 8.67e-46 REF NP_013915 "ATP-dependent DNA helicase SGS1 [Saccharomyces cerevisiae S288c]" 90.11 1447 98.78 98.78 8.42e-46 SP P35187 "RecName: Full=ATP-dependent helicase SGS1; AltName: Full=Helicase TPS1" 90.11 1447 98.78 98.78 8.42e-46 TPG DAA10088 "TPA: ATP-dependent DNA helicase SGS1 [Saccharomyces cerevisiae S288c]" 90.11 1447 98.78 98.78 8.42e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Fraction $HRDC 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae nucleus 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 $HRDC 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) pET9D 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HRDC . mM 1.5 1.8 [U-15N] 'sodium phosphate' 20 mM . . . H2O 90 % . . . D2O 10 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HRDC . mM 1.5 1.8 '[U-13C; U-15N]' 'sodium phosphate' 20 mM . . . D2O 100 % . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HRDC 1.3 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM . 'sodium chloride' 50 mM . 'sodium azide' 0.02 % . D2O 50 % . H2O 50 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Saveframe_category software _Name NMRPIPE _Version 1.7 loop_ _Task 'spectra processing' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'spectra assignment' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 0.9 loop_ _Task 'automated NOE assignment' 'structure calculation' 'structure analysis' ; Starting with an almost complete list of chemical shifts, some few assigned NOEs and otherwise uninterpreted NOE peak lists, the program ARIA (Ambiguous Restraints in Iterative Assignment) calibrates NOEs, merges the obtained ambiguous distance restraints from different NOE spectra and assigns the NOE peaks in an iterative manner. ; stop_ _Details . _Citation_label $ref4 save_ save_CNS _Saveframe_category software _Name CNS _Version 0.9 loop_ _Task 'structure calculation' stop_ _Details . _Citation_label $ref2 save_ save_CAPP _Saveframe_category software _Name CAPP _Version 4.0.7 loop_ _Task 'Isotope Effect' stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.0.7 loop_ _Task 'Isotope Effect' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label . save_ save_3D_HCCONH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCONH-TOCSY' _Sample_label . save_ save_3D_CCONH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCONH-TOCSY' _Sample_label . save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label . save_ save_3D_proline-edited_CDCA(NCO)CAHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D proline-edited CDCA(NCO)CAHA' _Sample_label . save_ save_1H-15N-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-HSQC _Sample_label . save_ save_1H-13C-HMQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-13C-HMQC _Sample_label . save_ save_3D_HNHA-J_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA-J' _Sample_label . save_ save_2D_HNCG_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCG' _Sample_label . save_ save_2D_aromatic_(HB)CB(CGCD/CE)HD/HE_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D aromatic (HB)CB(CGCD/CE)HD/HE' _Sample_label . save_ save_The_structures_have_been_directly_refined_against_cross-correlated_relaxation_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'The structures have been directly refined against cross-correlated relaxation' _Sample_label . save_ save_rates_(C-alpha-H-alpha_dipole,_CO_CSA)_and_the_three-bond_H/D_isotope_effect_on_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'rates (C-alpha-H-alpha dipole, CO CSA) and the three-bond H/D isotope effect on' _Sample_label . save_ save_the_C-alpha_chemical_shift._Pulse_sequences_and_experimental_details_are_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'the C-alpha chemical shift. Pulse sequences and experimental details are' _Sample_label . save_ save_described_in_reference_3._16 _Saveframe_category NMR_applied_experiment _Experiment_name 'described in reference 3.' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCONH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCONH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D proline-edited CDCA(NCO)CAHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-13C-HMQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA-J' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCG' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D aromatic (HB)CB(CGCD/CE)HD/HE' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'The structures have been directly refined against cross-correlated relaxation' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'rates (C-alpha-H-alpha dipole, CO CSA) and the three-bond H/D isotope effect on' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'the C-alpha chemical shift. Pulse sequences and experimental details are' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'described in reference 3.' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions-1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 295 0.3 K 'ionic strength' 20 . mM pressure 1 . atm 'solvent exchange time' 2592000 . s stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details ; The ratio used to calculate the 13C and 15N chemical shift is based on the 1H chemical shift of the H2O signal at 295K. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $conditions-1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name HRDC _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 . 9 PRO CD C 48.498 0.4 1 2 . 9 PRO CA C 61.798 0.4 1 3 . 9 PRO HA H 4.316 0.04 1 4 . 9 PRO CB C 29.646 0.4 1 5 . 9 PRO HB2 H 2.279 0.04 1 6 . 9 PRO HB3 H 1.848 0.04 1 7 . 9 PRO CG C 25.287 0.4 1 8 . 9 PRO HG2 H 1.932 0.04 1 9 . 9 PRO HD2 H 3.598 0.04 1 10 . 9 PRO HD3 H 3.370 0.04 1 11 . 10 MET N N 119.917 0.1 1 12 . 10 MET H H 8.874 0.04 1 13 . 10 MET CA C 53.674 0.4 1 14 . 10 MET HA H 4.394 0.04 1 15 . 10 MET CB C 30.515 0.4 1 16 . 10 MET HB2 H 2.051 0.04 1 17 . 10 MET HB3 H 1.970 0.04 1 18 . 10 MET CG C 29.646 0.4 1 19 . 10 MET HG2 H 2.571 0.04 1 20 . 10 MET HG3 H 2.501 0.04 1 21 . 11 GLU N N 121.885 0.1 1 22 . 11 GLU H H 8.316 0.04 1 23 . 11 GLU CA C 55.141 0.4 1 24 . 11 GLU HA H 4.182 0.04 1 25 . 11 GLU CB C 27.467 0.4 1 26 . 11 GLU HB2 H 2.061 0.04 1 27 . 11 GLU CG C 34.329 0.4 1 28 . 11 GLU HG2 H 2.250 0.04 1 29 . 12 LEU N N 122.386 0.1 1 30 . 12 LEU H H 8.193 0.04 1 31 . 12 LEU CA C 53.913 0.4 1 32 . 12 LEU HA H 4.188 0.04 1 33 . 12 LEU CB C 39.820 0.4 1 34 . 12 LEU HB2 H 1.644 0.04 1 35 . 12 LEU HB3 H 1.507 0.04 1 36 . 12 LEU CG C 24.742 0.4 1 37 . 12 LEU HG H 1.628 0.04 1 38 . 12 LEU HD1 H 0.848 0.04 1 39 . 12 LEU HD2 H 0.783 0.04 1 40 . 12 LEU CD1 C 22.017 0.4 1 41 . 12 LEU CD2 C 21.251 0.4 1 42 . 13 ASN N N 118.966 0.1 1 43 . 13 ASN H H 8.388 0.04 1 44 . 13 ASN CA C 52.572 0.4 1 45 . 13 ASN HA H 4.548 0.04 1 46 . 13 ASN CB C 36.208 0.4 1 47 . 13 ASN HB2 H 2.819 0.04 1 48 . 13 ASN ND2 N 111.090 0.1 1 49 . 13 ASN HD21 H 7.503 0.04 1 50 . 13 ASN HD22 H 6.733 0.04 1 51 . 14 ASN N N 119.466 0.1 1 52 . 14 ASN H H 8.445 0.04 1 53 . 14 ASN CA C 54.441 0.4 1 54 . 14 ASN HA H 4.483 0.04 1 55 . 14 ASN CB C 36.887 0.4 1 56 . 14 ASN HB2 H 2.928 0.04 1 57 . 14 ASN HB3 H 2.732 0.04 1 58 . 14 ASN ND2 N 112.830 0.1 1 59 . 14 ASN HD21 H 7.876 0.04 1 60 . 14 ASN HD22 H 7.165 0.04 1 61 . 15 LEU N N 124.054 0.1 1 62 . 15 LEU H H 8.366 0.04 1 63 . 15 LEU CA C 56.289 0.4 1 64 . 15 LEU HA H 3.972 0.04 1 65 . 15 LEU CB C 39.234 0.4 1 66 . 15 LEU HB2 H 1.697 0.04 1 67 . 15 LEU HB3 H 1.647 0.04 1 68 . 15 LEU CG C 25.075 0.4 1 69 . 15 LEU HG H 1.552 0.04 1 70 . 15 LEU HD1 H 0.823 0.04 1 71 . 15 LEU HD2 H 0.823 0.04 1 72 . 15 LEU CD1 C 22.017 0.4 1 73 . 15 LEU CD2 C 21.795 0.4 1 74 . 16 ARG N N 119.967 0.1 1 75 . 16 ARG H H 8.084 0.04 1 76 . 16 ARG CA C 57.282 0.4 1 77 . 16 ARG HA H 4.137 0.04 1 78 . 16 ARG CB C 27.240 0.4 1 79 . 16 ARG HB2 H 1.899 0.04 1 80 . 16 ARG CG C 23.652 0.4 1 81 . 16 ARG HG2 H 1.660 0.04 1 82 . 16 ARG CD C 40.980 0.4 1 83 . 16 ARG HD2 H 3.184 0.04 1 84 . 17 MET N N 117.798 0.1 1 85 . 17 MET H H 8.208 0.04 1 86 . 17 MET CA C 56.509 0.4 1 87 . 17 MET HA H 4.121 0.04 1 88 . 17 MET CB C 29.374 0.4 1 89 . 17 MET HB2 H 2.136 0.04 1 90 . 17 MET HB3 H 2.543 0.04 1 91 . 17 MET CG C 29.525 0.4 1 92 . 17 MET HG2 H 2.714 0.04 1 93 . 17 MET HG3 H 2.522 0.04 1 94 . 18 THR N N 117.214 0.1 1 95 . 18 THR H H 8.226 0.04 1 96 . 18 THR CA C 64.795 0.4 1 97 . 18 THR HA H 3.818 0.04 1 98 . 18 THR CB C 66.157 0.4 1 99 . 18 THR HB H 4.386 0.04 1 100 . 18 THR HG2 H 1.402 0.04 1 101 . 18 THR CG2 C 20.927 0.4 1 102 . 19 TYR N N 121.718 0.1 1 103 . 19 TYR H H 8.351 0.04 1 104 . 19 TYR CA C 59.073 0.4 1 105 . 19 TYR HA H 3.992 0.04 1 106 . 19 TYR CB C 35.641 0.4 1 107 . 19 TYR HB2 H 3.122 0.04 1 108 . 19 TYR HB3 H 2.951 0.04 1 109 . 19 TYR CD1 C 130.461 0.4 1 110 . 19 TYR HD1 H 6.795 0.04 1 111 . 19 TYR CE1 C 115.748 0.4 1 112 . 19 TYR HE1 H 6.728 0.04 1 113 . 19 TYR HD2 H 6.789 0.04 1 114 . 20 GLU N N 118.300 0.1 1 115 . 20 GLU H H 8.713 0.04 1 116 . 20 GLU CA C 57.983 0.4 1 117 . 20 GLU HA H 3.537 0.04 1 118 . 20 GLU CB C 26.377 0.4 1 119 . 20 GLU HB2 H 2.064 0.04 1 120 . 20 GLU HB3 H 1.992 0.04 1 121 . 20 GLU CG C 34.551 0.4 1 122 . 20 GLU HG2 H 2.582 0.04 1 123 . 20 GLU HG3 H 2.289 0.04 1 124 . 21 ARG N N 118.947 0.1 1 125 . 21 ARG H H 7.922 0.04 1 126 . 21 ARG CA C 56.386 0.4 1 127 . 21 ARG HA H 4.151 0.04 1 128 . 21 ARG CB C 27.285 0.4 1 129 . 21 ARG HB2 H 2.018 0.04 1 130 . 21 ARG HB3 H 1.938 0.04 1 131 . 21 ARG CG C 24.197 0.4 1 132 . 21 ARG HG2 H 1.695 0.04 1 133 . 21 ARG CD C 40.803 0.4 1 134 . 21 ARG HD2 H 3.276 0.04 1 135 . 21 ARG HD3 H 3.146 0.04 1 136 . 22 LEU N N 119.917 0.1 1 137 . 22 LEU H H 7.896 0.04 1 138 . 22 LEU CA C 55.770 0.4 1 139 . 22 LEU HA H 4.144 0.04 1 140 . 22 LEU CB C 39.779 0.4 1 141 . 22 LEU HB2 H 2.011 0.04 1 142 . 22 LEU HB3 H 1.386 0.04 1 143 . 22 LEU CG C 24.009 0.4 1 144 . 22 LEU HG H 1.890 0.04 1 145 . 22 LEU HD1 H 0.759 0.04 1 146 . 22 LEU HD2 H 0.932 0.04 1 147 . 22 LEU CD1 C 23.652 0.4 1 148 . 22 LEU CD2 C 20.927 0.4 1 149 . 23 ARG N N 120.884 0.1 1 150 . 23 ARG H H 9.030 0.04 1 151 . 23 ARG CA C 57.383 0.4 1 152 . 23 ARG HA H 3.868 0.04 1 153 . 23 ARG CB C 27.467 0.4 1 154 . 23 ARG HB2 H 1.542 0.04 1 155 . 23 ARG HB3 H 1.058 0.04 1 156 . 23 ARG CG C 24.742 0.4 1 157 . 23 ARG HG2 H 1.411 0.04 1 158 . 23 ARG CD C 41.090 0.4 1 159 . 23 ARG HD2 H 3.008 0.04 1 160 . 23 ARG HD3 H 2.928 0.04 1 161 . 24 GLU N N 119.544 0.1 1 162 . 24 GLU H H 8.174 0.04 1 163 . 24 GLU CA C 57.438 0.4 1 164 . 24 GLU HA H 3.875 0.04 1 165 . 24 GLU CB C 27.029 0.4 1 166 . 24 GLU HB2 H 2.103 0.04 1 167 . 24 GLU HB3 H 2.050 0.04 1 168 . 24 GLU CG C 33.926 0.4 1 169 . 24 GLU HG2 H 2.291 0.04 1 170 . 24 GLU HG3 H 2.148 0.04 1 171 . 25 LEU N N 119.716 0.1 1 172 . 25 LEU H H 7.440 0.04 1 173 . 25 LEU CA C 56.127 0.4 1 174 . 25 LEU HA H 4.186 0.04 1 175 . 25 LEU CB C 39.455 0.4 1 176 . 25 LEU HB2 H 2.021 0.04 1 177 . 25 LEU HB3 H 1.522 0.04 1 178 . 25 LEU CG C 24.197 0.4 1 179 . 25 LEU HG H 1.092 0.04 1 180 . 25 LEU HD1 H 0.762 0.04 1 181 . 25 LEU HD2 H 0.749 0.04 1 182 . 25 LEU CD1 C 24.197 0.4 1 183 . 25 LEU CD2 C 20.382 0.4 1 184 . 26 SER N N 112.954 0.1 1 185 . 26 SER H H 8.299 0.04 1 186 . 26 SER CA C 60.163 0.4 1 187 . 26 SER HA H 3.971 0.04 1 188 . 26 SER CB C 62.070 0.4 1 189 . 26 SER HB2 H 4.454 0.04 1 190 . 26 SER HB3 H 4.185 0.04 1 191 . 27 LEU N N 120.289 0.1 1 192 . 27 LEU H H 8.588 0.04 1 193 . 27 LEU CA C 55.464 0.4 1 194 . 27 LEU HA H 4.120 0.04 1 195 . 27 LEU CB C 39.727 0.4 1 196 . 27 LEU HB2 H 1.818 0.04 1 197 . 27 LEU HB3 H 1.494 0.04 1 198 . 27 LEU CG C 24.720 0.4 1 199 . 27 LEU HG H 1.838 0.04 1 200 . 27 LEU HD1 H 0.847 0.04 1 201 . 27 LEU HD2 H 0.869 0.04 1 202 . 27 LEU CD1 C 22.562 0.4 1 203 . 27 LEU CD2 C 20.988 0.4 1 204 . 28 ASN N N 118.648 0.1 1 205 . 28 ASN H H 7.897 0.04 1 206 . 28 ASN CA C 54.492 0.4 1 207 . 28 ASN HA H 4.249 0.04 1 208 . 28 ASN CB C 36.186 0.4 1 209 . 28 ASN HB2 H 2.843 0.04 1 210 . 28 ASN HB3 H 2.665 0.04 1 211 . 28 ASN ND2 N 112.333 0.1 1 212 . 28 ASN HD21 H 7.389 0.04 1 213 . 28 ASN HD22 H 6.950 0.04 1 214 . 29 LEU N N 119.716 0.1 1 215 . 29 LEU H H 8.558 0.04 1 216 . 29 LEU CA C 54.986 0.4 1 217 . 29 LEU HA H 3.412 0.04 1 218 . 29 LEU CB C 37.820 0.4 1 219 . 29 LEU HB2 H 0.805 0.04 1 220 . 29 LEU HB3 H -0.287 0.04 1 221 . 29 LEU CG C 24.197 0.4 1 222 . 29 LEU HG H 1.353 0.04 1 223 . 29 LEU HD1 H 0.111 0.04 1 224 . 29 LEU HD2 H 0.343 0.04 1 225 . 29 LEU CD1 C 25.287 0.4 1 226 . 29 LEU CD2 C 19.837 0.4 1 227 . 30 GLY N N 125.890 0.1 1 228 . 30 GLY H H 7.910 0.04 1 229 . 30 GLY CA C 45.450 0.4 1 230 . 30 GLY HA3 H 4.145 0.04 1 231 . 30 GLY HA2 H 3.668 0.04 1 232 . 31 ASN N N 118.238 0.1 1 233 . 31 ASN H H 7.802 0.04 1 234 . 31 ASN CA C 51.989 0.4 1 235 . 31 ASN HA H 4.669 0.04 1 236 . 31 ASN CB C 36.186 0.4 1 237 . 31 ASN HB2 H 2.850 0.04 1 238 . 31 ASN HB3 H 2.774 0.04 1 239 . 31 ASN ND2 N 113.327 0.1 1 240 . 31 ASN HD21 H 7.686 0.04 1 241 . 31 ASN HD22 H 6.945 0.04 1 242 . 32 ARG N N 116.713 0.1 1 243 . 32 ARG H H 7.232 0.04 1 244 . 32 ARG CA C 53.642 0.4 1 245 . 32 ARG HA H 4.276 0.04 1 246 . 32 ARG CB C 28.284 0.4 1 247 . 32 ARG HB2 H 1.860 0.04 1 248 . 32 ARG HB3 H 1.668 0.04 1 249 . 32 ARG HG2 H 1.448 0.04 1 250 . 32 ARG HG3 H 1.450 0.04 1 251 . 32 ARG CD C 41.513 0.4 1 252 . 32 ARG HD2 H 3.013 0.04 1 253 . 33 MET N N 119.792 0.1 1 254 . 33 MET H H 6.938 0.04 1 255 . 33 MET CA C 53.433 0.4 1 256 . 33 MET HA H 4.255 0.04 1 257 . 33 MET CB C 30.736 0.4 1 258 . 33 MET HB2 H 2.763 0.04 1 259 . 33 MET HB3 H 2.700 0.04 1 260 . 33 MET CG C 31.826 0.4 1 261 . 33 MET HG2 H 2.209 0.04 1 262 . 33 MET HG3 H 2.085 0.04 1 263 . 33 MET HE H 2.016 0.04 1 264 . 33 MET CE C 15.478 0.4 1 265 . 34 VAL N N 119.049 0.1 1 266 . 34 VAL H H 8.035 0.04 1 267 . 34 VAL CA C 57.217 0.4 1 268 . 34 VAL HA H 4.126 0.04 1 269 . 34 VAL CB C 31.553 0.4 1 270 . 34 VAL HB H 1.892 0.04 1 271 . 34 VAL HG1 H 0.796 0.04 1 272 . 34 VAL HG2 H 0.786 0.04 1 273 . 34 VAL CG1 C 18.203 0.4 1 274 . 35 PRO CD C 47.629 0.4 1 275 . 35 PRO CA C 60.163 0.4 1 276 . 35 PRO HA H 5.014 0.04 1 277 . 35 PRO CB C 30.736 0.4 1 278 . 35 PRO HB2 H 2.407 0.04 1 279 . 35 PRO HB3 H 2.017 0.04 1 280 . 35 PRO CG C 22.562 0.4 1 281 . 35 PRO HG2 H 1.897 0.04 1 282 . 35 PRO HG3 H 1.830 0.04 1 283 . 35 PRO HD2 H 3.594 0.04 1 284 . 35 PRO HD3 H 3.448 0.04 1 285 . 36 PRO CD C 47.629 0.4 1 286 . 36 PRO CA C 61.253 0.4 1 287 . 36 PRO HA H 4.404 0.04 1 288 . 36 PRO CB C 30.191 0.4 1 289 . 36 PRO HB2 H 2.319 0.04 1 290 . 36 PRO HB3 H 1.830 0.04 1 291 . 36 PRO CG C 25.287 0.4 1 292 . 36 PRO HG2 H 2.063 0.04 1 293 . 36 PRO HG3 H 1.971 0.04 1 294 . 36 PRO HD2 H 3.694 0.04 1 295 . 36 PRO HD3 H 3.585 0.04 1 296 . 37 VAL N N 117.547 0.1 1 297 . 37 VAL H H 7.955 0.04 1 298 . 37 VAL CA C 57.711 0.4 1 299 . 37 VAL HA H 4.403 0.04 1 300 . 37 VAL CB C 32.916 0.4 1 301 . 37 VAL HB H 2.192 0.04 1 302 . 37 VAL HG1 H 0.977 0.04 1 303 . 37 VAL HG2 H 1.018 0.04 1 304 . 37 VAL CG1 C 19.020 0.4 1 305 . 37 VAL CG2 C 18.475 0.4 1 306 . 38 GLY N N 111.338 0.1 1 307 . 38 GLY H H 8.600 0.04 1 308 . 38 GLY CA C 42.725 0.4 1 309 . 38 GLY HA3 H 4.145 0.04 1 310 . 38 GLY HA2 H 3.629 0.04 1 311 . 39 ASN N N 118.673 0.1 1 312 . 39 ASN H H 8.243 0.04 1 313 . 39 ASN CA C 49.536 0.4 1 314 . 39 ASN HA H 4.752 0.04 1 315 . 39 ASN CB C 35.556 0.4 1 316 . 39 ASN HB2 H 2.606 0.04 1 317 . 39 ASN ND2 N 112.084 0.1 1 318 . 39 ASN HD21 H 7.561 0.04 1 319 . 39 ASN HD22 H 6.751 0.04 1 320 . 40 PHE N N 123.149 0.1 1 321 . 40 PHE H H 8.823 0.04 1 322 . 40 PHE CA C 59.618 0.4 1 323 . 40 PHE HA H 3.846 0.04 1 324 . 40 PHE CB C 37.820 0.4 1 325 . 40 PHE HB2 H 3.337 0.04 1 326 . 40 PHE HB3 H 2.800 0.04 1 327 . 40 PHE CD1 C 129.098 0.4 1 328 . 40 PHE HD1 H 7.216 0.04 1 329 . 40 PHE CE1 C 129.371 0.4 1 330 . 40 PHE HE1 H 7.313 0.04 1 331 . 40 PHE CZ C 127.191 0.4 1 332 . 40 PHE HZ H 6.896 0.04 1 333 . 41 MET N N 110.965 0.1 1 334 . 41 MET H H 7.245 0.04 1 335 . 41 MET CA C 49.039 0.4 1 336 . 41 MET HA H 4.868 0.04 1 337 . 41 MET CB C 32.916 0.4 1 338 . 41 MET HB2 H 1.892 0.04 1 339 . 41 MET HB3 H 1.857 0.04 1 340 . 41 MET CG C 30.191 0.4 1 341 . 41 MET HG2 H 2.406 0.04 1 342 . 41 MET HG3 H 2.093 0.04 1 343 . 41 MET HE H 2.019 0.04 1 344 . 41 MET CE C 14.933 0.4 1 345 . 42 PRO CD C 48.174 0.4 1 346 . 42 PRO CA C 60.163 0.4 1 347 . 42 PRO HA H 4.234 0.04 1 348 . 42 PRO CB C 30.191 0.4 1 349 . 42 PRO HB2 H 2.315 0.04 1 350 . 42 PRO HB3 H 1.530 0.04 1 351 . 42 PRO CG C 25.559 0.4 1 352 . 42 PRO HG2 H 1.415 0.04 1 353 . 42 PRO HG3 H 1.400 0.04 1 354 . 42 PRO HD2 H 2.647 0.04 1 355 . 42 PRO HD3 H 2.541 0.04 1 356 . 43 ASP N N 126.257 0.1 1 357 . 43 ASP H H 9.084 0.04 1 358 . 43 ASP CA C 56.194 0.4 1 359 . 43 ASP HA H 4.439 0.04 1 360 . 43 ASP CB C 38.910 0.4 1 361 . 43 ASP HB2 H 2.720 0.04 1 362 . 43 ASP HB3 H 2.635 0.04 1 363 . 44 SER N N 111.214 0.1 1 364 . 44 SER H H 8.731 0.04 1 365 . 44 SER CA C 59.353 0.4 1 366 . 44 SER HA H 4.182 0.04 1 367 . 44 SER CB C 59.903 0.4 1 368 . 44 SER HB2 H 3.833 0.04 1 369 . 45 ILE N N 121.718 0.1 1 370 . 45 ILE H H 6.835 0.04 1 371 . 45 ILE CA C 60.708 0.4 1 372 . 45 ILE HA H 3.779 0.04 1 373 . 45 ILE CB C 34.551 0.4 1 374 . 45 ILE HB H 1.802 0.04 1 375 . 45 ILE HG2 H 0.894 0.04 1 376 . 45 ILE CG2 C 16.023 0.4 1 377 . 45 ILE CG1 C 25.832 0.4 1 378 . 45 ILE HG12 H 1.326 0.04 1 379 . 45 ILE HG13 H 1.184 0.04 1 380 . 45 ILE HD1 H 0.628 0.04 1 381 . 45 ILE CD1 C 8.938 0.4 1 382 . 46 LEU N N 121.906 0.1 1 383 . 46 LEU H H 8.013 0.04 1 384 . 46 LEU CA C 56.348 0.4 1 385 . 46 LEU HA H 3.961 0.04 1 386 . 46 LEU CB C 40.000 0.4 1 387 . 46 LEU HB2 H 2.394 0.04 1 388 . 46 LEU HB3 H 1.238 0.04 1 389 . 46 LEU CG C 24.520 0.4 1 390 . 46 LEU HG H 1.500 0.04 1 391 . 46 LEU HD1 H 0.933 0.04 1 392 . 46 LEU HD2 H 0.631 0.04 1 393 . 46 LEU CD1 C 23.652 0.4 1 394 . 46 LEU CD2 C 20.927 0.4 1 395 . 47 LYS N N 117.306 0.1 1 396 . 47 LYS H H 8.429 0.04 1 397 . 47 LYS CA C 58.347 0.4 1 398 . 47 LYS HA H 3.756 0.04 1 399 . 47 LYS CB C 30.021 0.4 1 400 . 47 LYS HB2 H 1.671 0.04 1 401 . 47 LYS HB3 H 1.454 0.04 1 402 . 47 LYS CG C 24.187 0.4 1 403 . 47 LYS HG2 H 1.298 0.04 1 404 . 47 LYS HG3 H 0.760 0.04 1 405 . 47 LYS CD C 26.941 0.4 1 406 . 47 LYS HD2 H 1.238 0.04 1 407 . 47 LYS CE C 39.455 0.4 1 408 . 47 LYS HE2 H 2.479 0.04 1 409 . 47 LYS HE3 H 2.367 0.04 1 410 . 48 LYS N N 119.299 0.1 1 411 . 48 LYS H H 7.178 0.04 1 412 . 48 LYS CA C 57.073 0.4 1 413 . 48 LYS HA H 4.102 0.04 1 414 . 48 LYS CB C 30.878 0.4 1 415 . 48 LYS HB2 H 1.842 0.04 1 416 . 48 LYS HB3 H 1.775 0.04 1 417 . 48 LYS CG C 23.454 0.4 1 418 . 48 LYS HG2 H 1.665 0.04 1 419 . 48 LYS HG3 H 1.404 0.04 1 420 . 48 LYS CD C 27.385 0.4 1 421 . 48 LYS HD2 H 1.665 0.04 1 422 . 48 LYS CE C 39.455 0.4 1 423 . 48 LYS HE2 H 2.838 0.04 1 424 . 49 MET N N 118.673 0.1 1 425 . 49 MET H H 9.034 0.04 1 426 . 49 MET CA C 57.711 0.4 1 427 . 49 MET HA H 3.449 0.04 1 428 . 49 MET CB C 30.736 0.4 1 429 . 49 MET HB2 H 2.518 0.04 1 430 . 49 MET HB3 H 2.007 0.04 1 431 . 49 MET CG C 32.371 0.4 1 432 . 49 MET HG2 H 2.279 0.04 1 433 . 49 MET HG3 H 1.889 0.04 1 434 . 49 MET HE H 1.407 0.04 1 435 . 49 MET CE C 13.843 0.4 1 436 . 50 ALA N N 119.216 0.1 1 437 . 50 ALA H H 8.099 0.04 1 438 . 50 ALA CA C 51.948 0.4 1 439 . 50 ALA HA H 3.798 0.04 1 440 . 50 ALA HB H 1.483 0.04 1 441 . 50 ALA CB C 15.478 0.4 1 442 . 51 ALA N N 117.047 0.1 1 443 . 51 ALA H H 7.165 0.04 1 444 . 51 ALA CA C 51.989 0.4 1 445 . 51 ALA HA H 4.056 0.04 1 446 . 51 ALA HB H 1.433 0.04 1 447 . 51 ALA CB C 16.568 0.4 1 448 . 52 ILE N N 114.695 0.1 1 449 . 52 ILE H H 7.842 0.04 1 450 . 52 ILE CA C 59.941 0.4 1 451 . 52 ILE HA H 3.867 0.04 1 452 . 52 ILE CB C 37.275 0.4 1 453 . 52 ILE HB H 1.547 0.04 1 454 . 52 ILE HG2 H 0.599 0.04 1 455 . 52 ILE CG2 C 14.933 0.4 1 456 . 52 ILE CG1 C 25.832 0.4 1 457 . 52 ILE HG12 H 1.288 0.04 1 458 . 52 ILE HG13 H 1.125 0.04 1 459 . 52 ILE HD1 H 0.617 0.04 1 460 . 52 ILE CD1 C 10.352 0.4 1 461 . 53 LEU N N 115.441 0.1 1 462 . 53 LEU H H 8.418 0.04 1 463 . 53 LEU CA C 52.312 0.4 1 464 . 53 LEU HA H 3.776 0.04 1 465 . 53 LEU CB C 37.275 0.4 1 466 . 53 LEU HB2 H 1.933 0.04 1 467 . 53 LEU HB3 H 1.102 0.04 1 468 . 53 LEU CG C 23.430 0.4 1 469 . 53 LEU HG H 0.735 0.04 1 470 . 53 LEU HD1 H 0.718 0.04 1 471 . 53 LEU HD2 H 0.856 0.04 1 472 . 53 LEU CD1 C 23.430 0.4 1 473 . 53 LEU CD2 C 21.251 0.4 1 474 . 54 PRO CD C 47.629 0.4 1 475 . 54 PRO CA C 59.618 0.4 1 476 . 54 PRO HA H 4.004 0.04 1 477 . 54 PRO CB C 29.374 0.4 1 478 . 54 PRO HB2 H 1.280 0.04 1 479 . 54 PRO HB3 H 1.064 0.04 1 480 . 54 PRO CG C 25.287 0.4 1 481 . 54 PRO HG2 H 1.846 0.04 1 482 . 54 PRO HG3 H 1.265 0.04 1 483 . 54 PRO HD2 H 3.383 0.04 1 484 . 55 MET N N 117.798 0.1 1 485 . 55 MET H H 8.369 0.04 1 486 . 55 MET CA C 52.534 0.4 1 487 . 55 MET HA H 4.541 0.04 1 488 . 55 MET CB C 31.281 0.4 1 489 . 55 MET HB2 H 2.221 0.04 1 490 . 55 MET HB3 H 1.835 0.04 1 491 . 55 MET CG C 30.191 0.4 1 492 . 55 MET HG2 H 2.605 0.04 1 493 . 55 MET HG3 H 2.529 0.04 1 494 . 55 MET HE H 2.061 0.04 1 495 . 55 MET CE C 13.843 0.4 1 496 . 56 ASN N N 112.457 0.1 1 497 . 56 ASN H H 7.493 0.04 1 498 . 56 ASN CA C 49.264 0.4 1 499 . 56 ASN HA H 4.883 0.04 1 500 . 56 ASN CB C 37.820 0.4 1 501 . 56 ASN HB2 H 3.095 0.04 1 502 . 56 ASN HB3 H 3.039 0.04 1 503 . 56 ASN ND2 N 113.825 0.1 1 504 . 56 ASN HD21 H 7.610 0.04 1 505 . 56 ASN HD22 H 6.821 0.04 1 506 . 57 ASP CA C 56.348 0.4 1 507 . 57 ASP HA H 4.385 0.04 1 508 . 57 ASP CB C 38.144 0.4 1 509 . 57 ASP HB2 H 2.713 0.04 1 510 . 57 ASP HB3 H 2.616 0.04 1 511 . 58 SER N N 117.306 0.1 1 512 . 58 SER H H 8.580 0.04 1 513 . 58 SER CA C 59.524 0.4 1 514 . 58 SER HA H 4.186 0.04 1 515 . 58 SER CB C 60.486 0.4 1 516 . 58 SER HB2 H 3.853 0.04 1 517 . 58 SER HB3 H 3.804 0.04 1 518 . 59 ALA N N 123.971 0.1 1 519 . 59 ALA H H 8.143 0.04 1 520 . 59 ALA CA C 51.976 0.4 1 521 . 59 ALA HA H 4.226 0.04 1 522 . 59 ALA HB H 1.330 0.04 1 523 . 59 ALA CB C 17.113 0.4 1 524 . 60 PHE N N 119.549 0.1 1 525 . 60 PHE H H 8.234 0.04 1 526 . 60 PHE CA C 59.618 0.4 1 527 . 60 PHE HA H 3.665 0.04 1 528 . 60 PHE CB C 36.186 0.4 1 529 . 60 PHE HB2 H 2.752 0.04 1 530 . 60 PHE HB3 H 2.521 0.04 1 531 . 60 PHE CD1 C 129.748 0.4 1 532 . 60 PHE HD1 H 6.610 0.04 1 533 . 60 PHE CE1 C 128.009 0.4 1 534 . 60 PHE HE1 H 6.752 0.04 1 535 . 60 PHE CZ C 127.191 0.4 1 536 . 60 PHE HZ H 6.835 0.04 1 537 . 61 ALA N N 120.968 0.1 1 538 . 61 ALA H H 7.845 0.04 1 539 . 61 ALA CA C 52.243 0.4 1 540 . 61 ALA HA H 4.225 0.04 1 541 . 61 ALA HB H 1.519 0.04 1 542 . 61 ALA CB C 15.478 0.4 1 543 . 62 THR N N 108.106 0.1 1 544 . 62 THR H H 7.362 0.04 1 545 . 62 THR CA C 61.576 0.4 1 546 . 62 THR HA H 4.188 0.04 1 547 . 62 THR CB C 67.247 0.4 1 548 . 62 THR HB H 4.281 0.04 1 549 . 62 THR HG2 H 1.287 0.04 1 550 . 62 THR CG2 C 19.292 0.4 1 551 . 63 LEU N N 119.917 0.1 1 552 . 63 LEU H H 7.393 0.04 1 553 . 63 LEU CA C 54.714 0.4 1 554 . 63 LEU HA H 3.890 0.04 1 555 . 63 LEU CB C 38.365 0.4 1 556 . 63 LEU HB2 H 1.625 0.04 1 557 . 63 LEU HB3 H 1.388 0.04 1 558 . 63 LEU CG C 25.287 0.4 1 559 . 63 LEU HG H 1.673 0.04 1 560 . 63 LEU HD1 H 0.545 0.04 1 561 . 63 LEU HD2 H 0.545 0.04 1 562 . 63 LEU CD1 C 24.197 0.4 1 563 . 63 LEU CD2 C 22.017 0.4 1 564 . 64 GLY N N 104.003 0.1 1 565 . 64 GLY H H 7.231 0.04 1 566 . 64 GLY CA C 41.958 0.4 1 567 . 64 GLY HA3 H 4.186 0.04 1 568 . 64 GLY HA2 H 3.649 0.04 1 569 . 65 THR N N 116.808 0.1 1 570 . 65 THR H H 8.360 0.04 1 571 . 65 THR CA C 61.031 0.4 1 572 . 65 THR HA H 4.188 0.04 1 573 . 65 THR CB C 66.157 0.4 1 574 . 65 THR HB H 3.972 0.04 1 575 . 65 THR HG2 H 1.110 0.04 1 576 . 65 THR CG2 C 19.837 0.4 1 577 . 66 VAL N N 123.522 0.1 1 578 . 66 VAL H H 8.225 0.04 1 579 . 66 VAL CA C 57.786 0.4 1 580 . 66 VAL HA H 4.427 0.04 1 581 . 66 VAL CB C 33.188 0.4 1 582 . 66 VAL HB H 2.108 0.04 1 583 . 66 VAL HG1 H 0.928 0.04 1 584 . 66 VAL HG2 H 0.821 0.04 1 585 . 66 VAL CG1 C 19.837 0.4 1 586 . 66 VAL CG2 C 17.658 0.4 1 587 . 67 GLU N N 123.646 0.1 1 588 . 67 GLU H H 8.940 0.04 1 589 . 67 GLU CA C 55.167 0.4 1 590 . 67 GLU HA H 4.184 0.04 1 591 . 67 GLU CB C 28.011 0.4 1 592 . 67 GLU HB2 H 2.109 0.04 1 593 . 67 GLU HB3 H 1.976 0.04 1 594 . 67 GLU CG C 35.096 0.4 1 595 . 67 GLU HG2 H 2.366 0.04 1 596 . 68 ASP N N 124.144 0.1 1 597 . 68 ASP H H 8.901 0.04 1 598 . 68 ASP CA C 56.132 0.4 1 599 . 68 ASP HA H 4.171 0.04 1 600 . 68 ASP CB C 39.183 0.4 1 601 . 68 ASP HB2 H 2.629 0.04 1 602 . 68 ASP HB3 H 2.453 0.04 1 603 . 69 LYS N N 114.695 0.1 1 604 . 69 LYS H H 8.486 0.04 1 605 . 69 LYS CA C 56.411 0.4 1 606 . 69 LYS HA H 3.753 0.04 1 607 . 69 LYS CB C 29.101 0.4 1 608 . 69 LYS HB2 H 1.436 0.04 1 609 . 69 LYS HB3 H 1.230 0.04 1 610 . 69 LYS CG C 20.382 0.4 1 611 . 69 LYS HG2 H 0.466 0.04 1 612 . 69 LYS HG3 H 0.198 0.04 1 613 . 69 LYS CD C 26.922 0.4 1 614 . 69 LYS HD2 H 1.238 0.04 1 615 . 69 LYS CE C 38.910 0.4 1 616 . 69 LYS HE2 H 2.500 0.04 1 617 . 70 TYR N N 115.814 0.1 1 618 . 70 TYR H H 6.823 0.04 1 619 . 70 TYR CA C 56.893 0.4 1 620 . 70 TYR HA H 4.358 0.04 1 621 . 70 TYR CB C 35.096 0.4 1 622 . 70 TYR HB2 H 3.144 0.04 1 623 . 70 TYR HB3 H 2.695 0.04 1 624 . 70 TYR CD1 C 130.461 0.4 1 625 . 70 TYR HD1 H 7.229 0.04 1 626 . 70 TYR CE1 C 116.565 0.4 1 627 . 70 TYR HE1 H 6.795 0.04 1 628 . 71 ARG N N 121.385 0.1 1 629 . 71 ARG H H 7.637 0.04 1 630 . 71 ARG CA C 56.893 0.4 1 631 . 71 ARG HA H 3.109 0.04 1 632 . 71 ARG CB C 27.075 0.4 1 633 . 71 ARG HB2 H 1.812 0.04 1 634 . 71 ARG HB3 H 1.756 0.04 1 635 . 71 ARG CG C 25.287 0.4 1 636 . 71 ARG HG2 H 1.625 0.04 1 637 . 71 ARG HG3 H 1.461 0.04 1 638 . 71 ARG CD C 41.158 0.4 1 639 . 71 ARG HD2 H 3.233 0.04 1 640 . 72 ARG N N 115.690 0.1 1 641 . 72 ARG H H 7.948 0.04 1 642 . 72 ARG CA C 56.184 0.4 1 643 . 72 ARG HA H 4.013 0.04 1 644 . 72 ARG CB C 28.149 0.4 1 645 . 72 ARG HB2 H 1.891 0.04 1 646 . 72 ARG HB3 H 1.680 0.04 1 647 . 72 ARG CG C 25.964 0.4 1 648 . 72 ARG HG2 H 1.680 0.04 1 649 . 72 ARG HG3 H 1.559 0.04 1 650 . 72 ARG CD C 41.336 0.4 1 651 . 72 ARG HD2 H 3.092 0.04 1 652 . 72 ARG HD3 H 3.028 0.04 1 653 . 73 ARG N N 116.187 0.1 1 654 . 73 ARG H H 7.334 0.04 1 655 . 73 ARG CA C 54.441 0.4 1 656 . 73 ARG HA H 4.550 0.04 1 657 . 73 ARG CB C 29.646 0.4 1 658 . 73 ARG HB2 H 2.105 0.04 1 659 . 73 ARG HB3 H 1.840 0.04 1 660 . 73 ARG CG C 25.559 0.4 1 661 . 73 ARG HG2 H 1.412 0.04 1 662 . 73 ARG HG3 H 1.234 0.04 1 663 . 73 ARG CD C 41.635 0.4 1 664 . 73 ARG HD2 H 2.527 0.04 1 665 . 73 ARG HD3 H 1.215 0.04 1 666 . 74 PHE N N 120.787 0.1 1 667 . 74 PHE H H 7.441 0.04 1 668 . 74 PHE CA C 57.166 0.4 1 669 . 74 PHE HA H 4.277 0.04 1 670 . 74 PHE CB C 35.096 0.4 1 671 . 74 PHE HB2 H 2.553 0.04 1 672 . 74 PHE HB3 H 2.509 0.04 1 673 . 74 PHE CD1 C 129.098 0.4 1 674 . 74 PHE HD1 H 6.786 0.04 1 675 . 74 PHE HE1 H 7.064 0.04 1 676 . 74 PHE CZ C 128.009 0.4 1 677 . 74 PHE HZ H 7.063 0.04 1 678 . 75 LYS N N 115.317 0.1 1 679 . 75 LYS H H 8.210 0.04 1 680 . 75 LYS CA C 56.348 0.4 1 681 . 75 LYS HA H 3.752 0.04 1 682 . 75 LYS CB C 28.556 0.4 1 683 . 75 LYS HB2 H 1.635 0.04 1 684 . 75 LYS CG C 20.382 0.4 1 685 . 75 LYS HG2 H 1.023 0.04 1 686 . 75 LYS HG3 H 0.345 0.04 1 687 . 75 LYS CD C 26.922 0.4 1 688 . 75 LYS HD2 H 1.411 0.04 1 689 . 75 LYS HD3 H 1.359 0.04 1 690 . 75 LYS CE C 39.455 0.4 1 691 . 75 LYS HE2 H 2.625 0.04 1 692 . 76 TYR N N 117.554 0.1 1 693 . 76 TYR H H 7.359 0.04 1 694 . 76 TYR CA C 57.711 0.4 1 695 . 76 TYR HA H 4.265 0.04 1 696 . 76 TYR CB C 36.186 0.4 1 697 . 76 TYR HB2 H 3.101 0.04 1 698 . 76 TYR HB3 H 2.715 0.04 1 699 . 76 TYR CD1 C 130.733 0.4 1 700 . 76 TYR HD1 H 7.486 0.04 1 701 . 76 TYR CE1 C 116.020 0.4 1 702 . 76 TYR HE1 H 6.969 0.04 1 703 . 77 PHE N N 115.441 0.1 1 704 . 77 PHE H H 8.426 0.04 1 705 . 77 PHE CA C 56.621 0.4 1 706 . 77 PHE HA H 4.207 0.04 1 707 . 77 PHE CB C 37.820 0.4 1 708 . 77 PHE HB2 H 3.117 0.04 1 709 . 77 PHE HB3 H 3.082 0.04 1 710 . 77 PHE CD1 C 130.733 0.4 1 711 . 77 PHE HD1 H 7.519 0.04 1 712 . 77 PHE CE1 C 129.371 0.4 1 713 . 77 PHE HE1 H 7.490 0.04 1 714 . 77 PHE CZ C 126.646 0.4 1 715 . 77 PHE HZ H 7.426 0.04 1 716 . 78 LYS N N 119.716 0.1 1 717 . 78 LYS H H 6.919 0.04 1 718 . 78 LYS CA C 59.073 0.4 1 719 . 78 LYS HA H 3.762 0.04 1 720 . 78 LYS CB C 30.566 0.4 1 721 . 78 LYS HB2 H 1.830 0.04 1 722 . 78 LYS HB3 H 1.711 0.04 1 723 . 78 LYS CG C 23.107 0.4 1 724 . 78 LYS HG2 H 1.488 0.04 1 725 . 78 LYS HG3 H 1.237 0.04 1 726 . 78 LYS CD C 27.208 0.4 1 727 . 78 LYS HD2 H 1.369 0.04 1 728 . 78 LYS HD3 H 1.226 0.04 1 729 . 78 LYS CE C 39.455 0.4 1 730 . 78 LYS HE2 H 2.789 0.04 1 731 . 79 ALA N N 122.154 0.1 1 732 . 79 ALA H H 8.774 0.04 1 733 . 79 ALA CA C 53.167 0.4 1 734 . 79 ALA HA H 4.130 0.04 1 735 . 79 ALA HB H 1.382 0.04 1 736 . 79 ALA CB C 14.933 0.4 1 737 . 80 THR N N 117.547 0.1 1 738 . 80 THR H H 8.091 0.04 1 739 . 80 THR CA C 65.067 0.4 1 740 . 80 THR HA H 3.955 0.04 1 741 . 80 THR CB C 65.612 0.4 1 742 . 80 THR HB H 3.971 0.04 1 743 . 80 THR HG2 H 1.173 0.04 1 744 . 80 THR CG2 C 18.747 0.4 1 745 . 81 ILE N N 121.906 0.1 1 746 . 81 ILE H H 8.471 0.04 1 747 . 81 ILE CA C 64.250 0.4 1 748 . 81 ILE HA H 3.451 0.04 1 749 . 81 ILE CB C 35.096 0.4 1 750 . 81 ILE HB H 1.848 0.04 1 751 . 81 ILE HG2 H 0.657 0.04 1 752 . 81 ILE CG2 C 14.933 0.4 1 753 . 81 ILE CG1 C 28.880 0.4 1 754 . 81 ILE HG12 H 1.889 0.04 1 755 . 81 ILE HG13 H 0.720 0.04 1 756 . 81 ILE HD1 H 0.975 0.04 1 757 . 81 ILE CD1 C 12.191 0.4 1 758 . 82 ALA N N 121.718 0.1 1 759 . 82 ALA H H 8.138 0.04 1 760 . 82 ALA CA C 53.079 0.4 1 761 . 82 ALA HA H 4.103 0.04 1 762 . 82 ALA HB H 1.482 0.04 1 763 . 82 ALA CB C 15.478 0.4 1 764 . 83 ASP N N 119.216 0.1 1 765 . 83 ASP H H 7.677 0.04 1 766 . 83 ASP CA C 55.495 0.4 1 767 . 83 ASP HA H 4.367 0.04 1 768 . 83 ASP CB C 39.183 0.4 1 769 . 83 ASP HB2 H 2.757 0.04 1 770 . 83 ASP HB3 H 2.701 0.04 1 771 . 84 LEU N N 119.299 0.1 1 772 . 84 LEU H H 8.388 0.04 1 773 . 84 LEU CA C 55.582 0.4 1 774 . 84 LEU HA H 4.002 0.04 1 775 . 84 LEU CB C 40.000 0.4 1 776 . 84 LEU HB2 H 2.015 0.04 1 777 . 84 LEU HB3 H 1.374 0.04 1 778 . 84 LEU CG C 24.742 0.4 1 779 . 84 LEU HG H 1.932 0.04 1 780 . 84 LEU HD1 H 0.857 0.04 1 781 . 84 LEU HD2 H 0.934 0.04 1 782 . 84 LEU CD1 C 24.742 0.4 1 783 . 84 LEU CD2 C 20.927 0.4 1 784 . 85 SER N N 116.046 0.1 1 785 . 85 SER H H 8.783 0.04 1 786 . 85 SER CA C 58.307 0.4 1 787 . 85 SER HA H 4.059 0.04 1 788 . 85 SER CB C 60.894 0.4 1 789 . 85 SER HB2 H 3.938 0.04 1 790 . 86 LYS N N 120.968 0.1 1 791 . 86 LYS H H 7.649 0.04 1 792 . 86 LYS CA C 56.148 0.4 1 793 . 86 LYS HA H 4.113 0.04 1 794 . 86 LYS CB C 29.750 0.4 1 795 . 86 LYS HB2 H 1.945 0.04 1 796 . 86 LYS CG C 22.562 0.4 1 797 . 86 LYS HG2 H 1.412 0.04 1 798 . 86 LYS CD C 26.377 0.4 1 799 . 86 LYS HD2 H 1.673 0.04 1 800 . 86 LYS CE C 39.825 0.4 1 801 . 86 LYS HE2 H 2.926 0.04 1 802 . 87 LYS N N 118.922 0.1 1 803 . 87 LYS H H 7.753 0.04 1 804 . 87 LYS CA C 55.857 0.4 1 805 . 87 LYS HA H 4.107 0.04 1 806 . 87 LYS CB C 30.149 0.4 1 807 . 87 LYS HB2 H 1.913 0.04 1 808 . 87 LYS HB3 H 1.415 0.04 1 809 . 87 LYS CG C 22.562 0.4 1 810 . 87 LYS HG2 H 1.541 0.04 1 811 . 87 LYS HG3 H 1.456 0.04 1 812 . 87 LYS CD C 26.922 0.4 1 813 . 87 LYS HD2 H 1.626 0.04 1 814 . 87 LYS HD3 H 1.399 0.04 1 815 . 87 LYS CE C 39.914 0.4 1 816 . 87 LYS HE2 H 2.922 0.04 1 817 . 88 ARG N N 119.967 0.1 1 818 . 88 ARG H H 7.871 0.04 1 819 . 88 ARG CA C 55.037 0.4 1 820 . 88 ARG HA H 4.128 0.04 1 821 . 88 ARG CB C 28.118 0.4 1 822 . 88 ARG HB2 H 1.906 0.04 1 823 . 88 ARG CG C 24.098 0.4 1 824 . 88 ARG HG2 H 1.626 0.04 1 825 . 88 ARG CD C 41.247 0.4 1 826 . 88 ARG HD2 H 3.186 0.04 1 827 . 88 ARG HD3 H 3.082 0.04 1 828 . 89 SER N N 114.446 0.1 1 829 . 89 SER H H 8.029 0.04 1 830 . 89 SER CA C 56.763 0.4 1 831 . 89 SER HA H 4.406 0.04 1 832 . 89 SER CB C 61.598 0.4 1 833 . 89 SER HB2 H 3.895 0.04 1 834 . 90 SER N N 116.880 0.1 1 835 . 90 SER H H 8.017 0.04 1 836 . 90 SER CA C 56.243 0.4 1 837 . 90 SER HA H 4.457 0.04 1 838 . 90 SER CB C 61.903 0.4 1 839 . 90 SER HB2 H 3.884 0.04 1 840 . 91 GLU N N 127.127 0.1 1 841 . 91 GLU H H 7.813 0.04 1 842 . 91 GLU CA C 52.857 0.4 1 843 . 91 GLU HA H 3.923 0.04 1 844 . 91 GLU CB C 28.880 0.4 1 845 . 91 GLU HB2 H 2.451 0.04 1 846 . 91 GLU HB3 H 2.388 0.04 1 847 . 91 GLU CG C 31.281 0.4 1 848 . 91 GLU HG2 H 1.977 0.04 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions-1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name HRDC _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 . 9 PRO HA H 4.299 0.04 1 2 . 10 MET H H 8.874 0.04 1 3 . 10 MET HA H 4.390 0.04 1 4 . 10 MET HB2 H 2.051 0.04 1 5 . 10 MET HB3 H 1.970 0.04 1 6 . 10 MET HG2 H 2.589 0.04 1 7 . 10 MET HG3 H 2.500 0.04 1 8 . 11 GLU N N 121.885 0.1 1 9 . 11 GLU H H 8.316 0.04 1 10 . 11 GLU HA H 4.235 0.04 1 11 . 11 GLU HB2 H 2.022 0.04 1 12 . 11 GLU HG2 H 2.242 0.04 1 13 . 12 LEU N N 122.386 0.1 1 14 . 12 LEU H H 8.193 0.04 1 15 . 12 LEU HA H 4.187 0.04 1 16 . 12 LEU HB2 H 1.658 0.04 1 17 . 12 LEU HB3 H 1.559 0.04 1 18 . 12 LEU HG H 1.508 0.04 1 19 . 12 LEU HD1 H 0.852 0.04 1 20 . 12 LEU HD2 H 0.801 0.04 1 21 . 13 ASN N N 118.966 0.1 1 22 . 13 ASN H H 8.388 0.04 1 23 . 13 ASN HA H 4.551 0.04 1 24 . 13 ASN HB2 H 2.836 0.04 1 25 . 13 ASN HD21 H 7.500 0.04 1 26 . 13 ASN HD22 H 6.730 0.04 1 27 . 14 ASN N N 119.466 0.1 1 28 . 14 ASN H H 8.445 0.04 1 29 . 14 ASN HA H 4.509 0.04 1 30 . 14 ASN HB2 H 2.928 0.04 1 31 . 14 ASN HB3 H 2.774 0.04 1 32 . 14 ASN HD21 H 7.880 0.04 1 33 . 14 ASN HD22 H 7.170 0.04 1 34 . 15 LEU N N 124.054 0.1 1 35 . 15 LEU H H 8.366 0.04 1 36 . 15 LEU HA H 3.990 0.04 1 37 . 15 LEU HB2 H 1.717 0.04 1 38 . 15 LEU HB3 H 1.681 0.04 1 39 . 15 LEU HG H 1.573 0.04 1 40 . 15 LEU HD1 H 0.837 0.04 1 41 . 15 LEU HD2 H 0.823 0.04 1 42 . 16 ARG N N 119.967 0.1 1 43 . 16 ARG H H 8.084 0.04 1 44 . 16 ARG HA H 4.142 0.04 1 45 . 16 ARG HB2 H 1.914 0.04 1 46 . 16 ARG HG2 H 1.699 0.04 1 47 . 17 MET N N 117.798 0.1 1 48 . 17 MET H H 8.208 0.04 1 49 . 17 MET HA H 4.147 0.04 1 50 . 17 MET HB2 H 2.149 0.04 1 51 . 17 MET HB3 H 2.543 0.04 1 52 . 17 MET HG2 H 2.728 0.04 1 53 . 17 MET HG3 H 2.546 0.04 1 54 . 18 THR N N 117.214 0.1 1 55 . 18 THR H H 8.226 0.04 1 56 . 18 THR HA H 3.820 0.04 1 57 . 18 THR HB H 4.389 0.04 1 58 . 18 THR HG2 H 1.439 0.04 1 59 . 19 TYR N N 121.718 0.1 1 60 . 19 TYR H H 8.351 0.04 1 61 . 19 TYR HA H 3.992 0.04 1 62 . 19 TYR HB2 H 3.134 0.04 1 63 . 19 TYR HB3 H 2.965 0.04 1 64 . 19 TYR HD1 H 6.790 0.04 1 65 . 19 TYR HE1 H 6.730 0.04 1 66 . 19 TYR HD2 H 6.789 0.04 1 67 . 20 GLU N N 118.300 0.1 1 68 . 20 GLU H H 8.713 0.04 1 69 . 20 GLU HA H 3.541 0.04 1 70 . 20 GLU HB2 H 2.028 0.04 1 71 . 20 GLU HB3 H 2.031 0.04 1 72 . 20 GLU HG2 H 2.560 0.04 1 73 . 20 GLU HG3 H 2.307 0.04 1 74 . 21 ARG N N 118.947 0.1 1 75 . 21 ARG H H 7.922 0.04 1 76 . 21 ARG HA H 4.160 0.04 1 77 . 21 ARG HB2 H 2.012 0.04 1 78 . 21 ARG HB3 H 1.934 0.04 1 79 . 21 ARG HG2 H 1.714 0.04 1 80 . 22 LEU N N 119.917 0.1 1 81 . 22 LEU H H 7.896 0.04 1 82 . 22 LEU HA H 4.151 0.04 1 83 . 22 LEU HB2 H 2.020 0.04 1 84 . 22 LEU HB3 H 1.392 0.04 1 85 . 22 LEU HG H 1.908 0.04 1 86 . 22 LEU HD1 H 0.765 0.04 1 87 . 22 LEU HD2 H 0.934 0.04 1 88 . 23 ARG N N 120.884 0.1 1 89 . 23 ARG H H 9.030 0.04 1 90 . 23 ARG HA H 3.869 0.04 1 91 . 23 ARG HB2 H 1.542 0.04 1 92 . 23 ARG HB3 H 1.056 0.04 1 93 . 23 ARG HG2 H 1.417 0.04 1 94 . 23 ARG HD3 H 2.942 0.04 1 95 . 24 GLU N N 119.544 0.1 1 96 . 24 GLU H H 8.174 0.04 1 97 . 24 GLU HA H 3.888 0.04 1 98 . 24 GLU HB2 H 2.100 0.04 1 99 . 24 GLU HB3 H 2.048 0.04 1 100 . 24 GLU HG2 H 2.294 0.04 1 101 . 24 GLU HG3 H 2.173 0.04 1 102 . 25 LEU N N 119.716 0.1 1 103 . 25 LEU H H 7.440 0.04 1 104 . 25 LEU HA H 4.144 0.04 1 105 . 25 LEU HB2 H 2.038 0.04 1 106 . 25 LEU HB3 H 1.542 0.04 1 107 . 25 LEU HG H 1.114 0.04 1 108 . 25 LEU HD1 H 0.778 0.04 1 109 . 25 LEU HD2 H 0.771 0.04 1 110 . 26 SER N N 112.954 0.1 1 111 . 26 SER H H 8.299 0.04 1 112 . 26 SER HA H 3.973 0.04 1 113 . 26 SER HB2 H 4.469 0.04 1 114 . 26 SER HB3 H 4.186 0.04 1 115 . 27 LEU N N 120.289 0.1 1 116 . 27 LEU H H 8.588 0.04 1 117 . 27 LEU HA H 4.132 0.04 1 118 . 27 LEU HB2 H 1.829 0.04 1 119 . 27 LEU HB3 H 1.501 0.04 1 120 . 27 LEU HG H 1.838 0.04 1 121 . 27 LEU HD1 H 0.877 0.04 1 122 . 27 LEU HD2 H 0.849 0.04 1 123 . 28 ASN N N 118.648 0.1 1 124 . 28 ASN H H 7.897 0.04 1 125 . 28 ASN HA H 4.264 0.04 1 126 . 28 ASN HB2 H 2.851 0.04 1 127 . 28 ASN HB3 H 2.660 0.04 1 128 . 28 ASN HD21 H 7.389 0.04 1 129 . 28 ASN HD22 H 6.950 0.04 1 130 . 29 LEU N N 119.716 0.1 1 131 . 29 LEU H H 8.558 0.04 1 132 . 29 LEU HA H 3.442 0.04 1 133 . 29 LEU HB2 H 0.814 0.04 1 134 . 29 LEU HB3 H -0.290 0.04 1 135 . 29 LEU HG H 1.341 0.04 1 136 . 29 LEU HD1 H 0.144 0.04 1 137 . 29 LEU HD2 H 0.311 0.04 1 138 . 30 GLY N N 125.890 0.1 1 139 . 30 GLY H H 7.910 0.04 1 140 . 30 GLY HA3 H 4.145 0.04 1 141 . 30 GLY HA2 H 3.662 0.04 1 142 . 31 ASN N N 118.238 0.1 1 143 . 31 ASN H H 7.802 0.04 1 144 . 31 ASN HA H 4.683 0.04 1 145 . 31 ASN HB2 H 2.855 0.04 1 146 . 31 ASN HB3 H 2.779 0.04 1 147 . 31 ASN HD21 H 7.690 0.04 1 148 . 31 ASN HD22 H 6.950 0.04 1 149 . 32 ARG N N 116.713 0.1 1 150 . 32 ARG H H 7.232 0.04 1 151 . 32 ARG HA H 4.269 0.04 1 152 . 32 ARG HB2 H 1.867 0.04 1 153 . 32 ARG HB3 H 1.641 0.04 1 154 . 32 ARG HD2 H 3.017 0.04 1 155 . 33 MET N N 119.792 0.1 1 156 . 33 MET H H 6.938 0.04 1 157 . 33 MET HA H 4.262 0.04 1 158 . 33 MET HB2 H 2.720 0.04 1 159 . 33 MET HB3 H 2.640 0.04 1 160 . 33 MET HG2 H 2.208 0.04 1 161 . 33 MET HG3 H 2.139 0.04 1 162 . 34 VAL N N 119.049 0.1 1 163 . 34 VAL H H 8.035 0.04 1 164 . 34 VAL HA H 4.138 0.04 1 165 . 34 VAL HB H 1.909 0.04 1 166 . 34 VAL HG1 H 0.798 0.04 1 167 . 34 VAL HG2 H 0.803 0.04 1 168 . 36 PRO HA H 4.461 0.04 1 169 . 36 PRO HB2 H 2.324 0.04 1 170 . 36 PRO HB3 H 1.831 0.04 1 171 . 36 PRO HD2 H 3.671 0.04 1 172 . 37 VAL N N 117.547 0.1 1 173 . 37 VAL H H 7.955 0.04 1 174 . 37 VAL HA H 4.405 0.04 1 175 . 37 VAL HB H 2.218 0.04 1 176 . 37 VAL HG1 H 1.003 0.04 1 177 . 37 VAL HG2 H 1.013 0.04 1 178 . 38 GLY HA3 H 4.139 0.04 1 179 . 38 GLY HA2 H 3.680 0.04 1 180 . 39 ASN N N 118.673 0.1 1 181 . 39 ASN H H 8.243 0.04 1 182 . 39 ASN HA H 4.761 0.04 1 183 . 39 ASN HB2 H 2.615 0.04 1 184 . 39 ASN HD21 H 7.560 0.04 1 185 . 39 ASN HD22 H 6.750 0.04 1 186 . 40 PHE N N 123.149 0.1 1 187 . 40 PHE H H 8.823 0.04 1 188 . 40 PHE HA H 3.861 0.04 1 189 . 40 PHE HB2 H 3.331 0.04 1 190 . 40 PHE HB3 H 2.803 0.04 1 191 . 40 PHE HD1 H 7.200 0.04 1 192 . 40 PHE HE1 H 7.310 0.04 1 193 . 40 PHE HZ H 6.900 0.04 1 194 . 41 MET N N 110.965 0.1 1 195 . 41 MET H H 7.245 0.04 1 196 . 41 MET HA H 4.877 0.04 1 197 . 41 MET HB2 H 1.913 0.04 1 198 . 41 MET HB3 H 1.858 0.04 1 199 . 41 MET HG2 H 2.442 0.04 1 200 . 41 MET HG3 H 2.124 0.04 1 201 . 41 MET HE H 2.028 0.04 1 202 . 42 PRO HA H 4.247 0.04 1 203 . 43 ASP N N 126.257 0.1 1 204 . 43 ASP H H 9.084 0.04 1 205 . 43 ASP HA H 4.437 0.04 1 206 . 43 ASP HB2 H 2.720 0.04 1 207 . 43 ASP HB3 H 2.642 0.04 1 208 . 44 SER N N 111.214 0.1 1 209 . 44 SER H H 8.731 0.04 1 210 . 44 SER HB2 H 3.858 0.04 1 211 . 45 ILE N N 121.718 0.1 1 212 . 45 ILE H H 6.835 0.04 1 213 . 45 ILE HA H 3.781 0.04 1 214 . 45 ILE HB H 1.811 0.04 1 215 . 45 ILE HG2 H 0.899 0.04 1 216 . 45 ILE HG12 H 1.339 0.04 1 217 . 45 ILE HG13 H 1.205 0.04 1 218 . 45 ILE HD1 H 0.637 0.04 1 219 . 46 LEU N N 121.906 0.1 1 220 . 46 LEU H H 8.013 0.04 1 221 . 46 LEU HA H 3.951 0.04 1 222 . 46 LEU HB2 H 2.397 0.04 1 223 . 46 LEU HB3 H 1.236 0.04 1 224 . 46 LEU HG H 1.529 0.04 1 225 . 46 LEU HD1 H 0.934 0.04 1 226 . 46 LEU HD2 H 0.634 0.04 1 227 . 47 LYS N N 117.306 0.1 1 228 . 47 LYS H H 8.431 0.04 1 229 . 47 LYS HA H 3.779 0.04 1 230 . 47 LYS HB2 H 1.672 0.04 1 231 . 47 LYS HB3 H 1.454 0.04 1 232 . 47 LYS HG2 H 1.320 0.04 1 233 . 47 LYS HG3 H 0.773 0.04 1 234 . 47 LYS HD2 H 1.261 0.04 1 235 . 47 LYS HE2 H 2.480 0.04 1 236 . 47 LYS HE3 H 2.392 0.04 1 237 . 48 LYS N N 119.299 0.1 1 238 . 48 LYS H H 7.179 0.04 1 239 . 48 LYS HA H 4.079 0.04 1 240 . 48 LYS HB2 H 1.876 0.04 1 241 . 48 LYS HB3 H 1.773 0.04 1 242 . 48 LYS HG2 H 1.668 0.04 1 243 . 48 LYS HG3 H 1.422 0.04 1 244 . 48 LYS HD2 H 1.665 0.04 1 245 . 49 MET N N 118.673 0.1 1 246 . 49 MET H H 9.034 0.04 1 247 . 49 MET HA H 3.449 0.04 1 248 . 49 MET HB2 H 2.523 0.04 1 249 . 49 MET HB3 H 2.003 0.04 1 250 . 49 MET HG2 H 2.276 0.04 1 251 . 49 MET HG3 H 1.875 0.04 1 252 . 50 ALA N N 119.216 0.1 1 253 . 50 ALA H H 8.098 0.04 1 254 . 50 ALA HA H 3.807 0.04 1 255 . 50 ALA HB H 1.460 0.04 1 256 . 51 ALA N N 117.047 0.1 1 257 . 51 ALA H H 7.164 0.04 1 258 . 51 ALA HA H 4.070 0.04 1 259 . 51 ALA HB H 1.423 0.04 1 260 . 52 ILE N N 114.695 0.1 1 261 . 52 ILE H H 7.842 0.04 1 262 . 52 ILE HA H 3.883 0.04 1 263 . 52 ILE HB H 1.557 0.04 1 264 . 52 ILE HG2 H 0.617 0.04 1 265 . 52 ILE HG12 H 1.294 0.04 1 266 . 52 ILE HG13 H 1.120 0.04 1 267 . 52 ILE HD1 H 0.620 0.04 1 268 . 53 LEU N N 115.441 0.1 1 269 . 53 LEU H H 8.418 0.04 1 270 . 53 LEU HA H 3.803 0.04 1 271 . 53 LEU HB2 H 1.953 0.04 1 272 . 53 LEU HB3 H 1.201 0.04 1 273 . 53 LEU HG H 0.735 0.04 1 274 . 53 LEU HD1 H 0.733 0.04 1 275 . 53 LEU HD2 H 0.863 0.04 1 276 . 54 PRO HA H 3.997 0.04 1 277 . 54 PRO HB3 H 1.041 0.04 1 278 . 55 MET N N 117.798 0.1 1 279 . 55 MET H H 8.369 0.04 1 280 . 55 MET HA H 4.552 0.04 1 281 . 55 MET HB2 H 2.231 0.04 1 282 . 55 MET HB3 H 1.828 0.04 1 283 . 55 MET HG2 H 2.570 0.04 1 284 . 55 MET HG3 H 2.549 0.04 1 285 . 55 MET HE H 2.070 0.04 1 286 . 56 ASN N N 112.457 0.1 1 287 . 56 ASN H H 7.493 0.04 1 288 . 56 ASN HA H 4.914 0.04 1 289 . 56 ASN HB2 H 3.111 0.04 1 290 . 56 ASN HB3 H 3.039 0.04 1 291 . 56 ASN HD21 H 7.610 0.04 1 292 . 56 ASN HD22 H 6.820 0.04 1 293 . 57 ASP HA H 4.386 0.04 1 294 . 58 SER N N 117.306 0.1 1 295 . 58 SER H H 8.581 0.04 1 296 . 58 SER HB2 H 3.854 0.04 1 297 . 59 ALA N N 123.971 0.1 1 298 . 59 ALA H H 8.143 0.04 1 299 . 59 ALA HA H 4.224 0.04 1 300 . 59 ALA HB H 1.336 0.04 1 301 . 60 PHE N N 119.549 0.1 1 302 . 60 PHE H H 8.234 0.04 1 303 . 60 PHE HA H 3.658 0.04 1 304 . 60 PHE HB2 H 2.760 0.04 1 305 . 60 PHE HB3 H 2.516 0.04 1 306 . 60 PHE HD1 H 6.611 0.04 1 307 . 60 PHE HE1 H 6.749 0.04 1 308 . 60 PHE HZ H 6.831 0.04 1 309 . 61 ALA N N 120.968 0.1 1 310 . 61 ALA H H 7.845 0.04 1 311 . 61 ALA HA H 4.229 0.04 1 312 . 61 ALA HB H 1.535 0.04 1 313 . 62 THR N N 108.106 0.1 1 314 . 62 THR H H 7.362 0.04 1 315 . 62 THR HA H 4.218 0.04 1 316 . 62 THR HB H 4.287 0.04 1 317 . 62 THR HG2 H 1.301 0.04 1 318 . 63 LEU N N 119.917 0.1 1 319 . 63 LEU H H 7.393 0.04 1 320 . 63 LEU HA H 3.905 0.04 1 321 . 63 LEU HB2 H 1.664 0.04 1 322 . 63 LEU HB3 H 1.384 0.04 1 323 . 63 LEU HG H 1.636 0.04 1 324 . 63 LEU HD1 H 0.567 0.04 1 325 . 63 LEU HD2 H 0.571 0.04 1 326 . 64 GLY N N 104.003 0.1 1 327 . 64 GLY H H 7.231 0.04 1 328 . 64 GLY HA3 H 4.189 0.04 1 329 . 64 GLY HA2 H 3.660 0.04 1 330 . 65 THR N N 116.808 0.1 1 331 . 65 THR H H 8.360 0.04 1 332 . 65 THR HA H 4.196 0.04 1 333 . 65 THR HB H 4.000 0.04 1 334 . 65 THR HG2 H 1.135 0.04 1 335 . 66 VAL N N 123.522 0.1 1 336 . 66 VAL H H 8.225 0.04 1 337 . 66 VAL HA H 4.431 0.04 1 338 . 66 VAL HB H 2.113 0.04 1 339 . 66 VAL HG1 H 0.938 0.04 1 340 . 66 VAL HG2 H 0.842 0.04 1 341 . 67 GLU N N 123.646 0.1 1 342 . 67 GLU H H 8.940 0.04 1 343 . 67 GLU HA H 4.188 0.04 1 344 . 67 GLU HB2 H 2.129 0.04 1 345 . 67 GLU HB3 H 1.989 0.04 1 346 . 67 GLU HG2 H 2.385 0.04 1 347 . 68 ASP N N 124.144 0.1 1 348 . 68 ASP H H 8.901 0.04 1 349 . 68 ASP HA H 4.184 0.04 1 350 . 68 ASP HB2 H 2.640 0.04 1 351 . 68 ASP HB3 H 2.477 0.04 1 352 . 69 LYS N N 114.695 0.1 1 353 . 69 LYS H H 8.486 0.04 1 354 . 69 LYS HA H 3.762 0.04 1 355 . 69 LYS HB2 H 1.447 0.04 1 356 . 69 LYS HB3 H 1.339 0.04 1 357 . 69 LYS HG2 H 0.479 0.04 1 358 . 69 LYS HG3 H 0.213 0.04 1 359 . 69 LYS HD2 H 1.232 0.04 1 360 . 69 LYS HE2 H 2.750 0.04 1 361 . 70 TYR N N 115.814 0.1 1 362 . 70 TYR H H 6.823 0.04 1 363 . 70 TYR HA H 4.349 0.04 1 364 . 70 TYR HB2 H 3.128 0.04 1 365 . 70 TYR HB3 H 2.720 0.04 1 366 . 70 TYR HD1 H 7.219 0.04 1 367 . 70 TYR HE1 H 6.790 0.04 1 368 . 71 ARG N N 121.385 0.1 1 369 . 71 ARG H H 7.634 0.04 1 370 . 71 ARG HA H 3.129 0.04 1 371 . 71 ARG HB2 H 1.814 0.04 1 372 . 71 ARG HB3 H 1.748 0.04 1 373 . 71 ARG HG2 H 1.618 0.04 1 374 . 71 ARG HG3 H 1.460 0.04 1 375 . 71 ARG HD2 H 3.202 0.04 1 376 . 72 ARG N N 115.690 0.1 1 377 . 72 ARG H H 7.948 0.04 1 378 . 72 ARG HA H 4.019 0.04 1 379 . 72 ARG HB2 H 1.905 0.04 1 380 . 72 ARG HB3 H 1.692 0.04 1 381 . 72 ARG HG2 H 1.672 0.04 1 382 . 72 ARG HG3 H 1.559 0.04 1 383 . 72 ARG HD2 H 3.125 0.04 1 384 . 72 ARG HD3 H 3.052 0.04 1 385 . 73 ARG N N 116.187 0.1 1 386 . 73 ARG H H 7.334 0.04 1 387 . 73 ARG HA H 4.553 0.04 1 388 . 73 ARG HB2 H 2.106 0.04 1 389 . 73 ARG HB3 H 1.829 0.04 1 390 . 73 ARG HG2 H 1.419 0.04 1 391 . 73 ARG HG3 H 1.233 0.04 1 392 . 73 ARG HD2 H 2.540 0.04 1 393 . 74 PHE N N 120.787 0.1 1 394 . 74 PHE H H 7.441 0.04 1 395 . 74 PHE HA H 4.299 0.04 1 396 . 74 PHE HB2 H 2.556 0.04 1 397 . 74 PHE HB3 H 2.505 0.04 1 398 . 74 PHE HD1 H 6.791 0.04 1 399 . 74 PHE HE1 H 7.060 0.04 1 400 . 74 PHE HZ H 7.075 0.04 1 401 . 75 LYS N N 115.317 0.1 1 402 . 75 LYS H H 8.210 0.04 1 403 . 75 LYS HA H 3.780 0.04 1 404 . 75 LYS HB2 H 1.661 0.04 1 405 . 75 LYS HG2 H 1.051 0.04 1 406 . 75 LYS HG3 H 0.363 0.04 1 407 . 75 LYS HD2 H 1.396 0.04 1 408 . 75 LYS HD3 H 1.418 0.04 1 409 . 75 LYS HE2 H 2.662 0.04 1 410 . 76 TYR N N 117.554 0.1 1 411 . 76 TYR H H 7.358 0.04 1 412 . 76 TYR HA H 4.268 0.04 1 413 . 76 TYR HB2 H 3.098 0.04 1 414 . 76 TYR HB3 H 2.732 0.04 1 415 . 76 TYR HD1 H 7.484 0.04 1 416 . 76 TYR HE1 H 6.970 0.04 1 417 . 77 PHE N N 115.441 0.1 1 418 . 77 PHE H H 8.426 0.04 1 419 . 77 PHE HA H 4.234 0.04 1 420 . 77 PHE HB2 H 3.148 0.04 1 421 . 77 PHE HB3 H 3.050 0.04 1 422 . 77 PHE HD1 H 7.514 0.04 1 423 . 77 PHE HE1 H 7.495 0.04 1 424 . 77 PHE HZ H 7.440 0.04 1 425 . 78 LYS N N 119.716 0.1 1 426 . 78 LYS H H 6.920 0.04 1 427 . 78 LYS HA H 3.777 0.04 1 428 . 78 LYS HB2 H 1.813 0.04 1 429 . 78 LYS HB3 H 1.711 0.04 1 430 . 78 LYS HG2 H 1.586 0.04 1 431 . 78 LYS HG3 H 1.273 0.04 1 432 . 78 LYS HD2 H 1.380 0.04 1 433 . 78 LYS HD3 H 1.226 0.04 1 434 . 78 LYS HE2 H 2.798 0.04 1 435 . 79 ALA N N 122.154 0.1 1 436 . 79 ALA H H 8.775 0.04 1 437 . 79 ALA HA H 4.144 0.04 1 438 . 79 ALA HB H 1.397 0.04 1 439 . 80 THR N N 117.547 0.1 1 440 . 80 THR H H 8.091 0.04 1 441 . 80 THR HA H 3.979 0.04 1 442 . 80 THR HB H 3.982 0.04 1 443 . 80 THR HG2 H 1.178 0.04 1 444 . 81 ILE N N 121.906 0.1 1 445 . 81 ILE H H 8.471 0.04 1 446 . 81 ILE HA H 3.457 0.04 1 447 . 81 ILE HB H 1.867 0.04 1 448 . 81 ILE HG2 H 0.696 0.04 1 449 . 81 ILE HG12 H 1.937 0.04 1 450 . 81 ILE HG13 H 0.733 0.04 1 451 . 81 ILE HD1 H 0.957 0.04 1 452 . 82 ALA N N 121.718 0.1 1 453 . 82 ALA H H 8.138 0.04 1 454 . 82 ALA HA H 4.115 0.04 1 455 . 82 ALA HB H 1.502 0.04 1 456 . 83 ASP N N 119.216 0.1 1 457 . 83 ASP H H 7.677 0.04 1 458 . 83 ASP HA H 4.389 0.04 1 459 . 83 ASP HB2 H 2.770 0.04 1 460 . 83 ASP HB3 H 2.735 0.04 1 461 . 84 LEU N N 119.299 0.1 1 462 . 84 LEU H H 8.388 0.04 1 463 . 84 LEU HA H 4.023 0.04 1 464 . 84 LEU HB2 H 1.999 0.04 1 465 . 84 LEU HB3 H 1.393 0.04 1 466 . 84 LEU HG H 1.972 0.04 1 467 . 84 LEU HD1 H 0.876 0.04 1 468 . 84 LEU HD2 H 0.903 0.04 1 469 . 85 SER N N 116.046 0.1 1 470 . 85 SER H H 8.783 0.04 1 471 . 85 SER HA H 4.026 0.04 1 472 . 85 SER HB2 H 3.984 0.04 1 473 . 86 LYS N N 120.968 0.1 1 474 . 86 LYS H H 7.648 0.04 1 475 . 86 LYS HA H 4.107 0.04 1 476 . 86 LYS HB2 H 1.950 0.04 1 477 . 86 LYS HG2 H 1.563 0.04 1 478 . 86 LYS HD2 H 1.658 0.04 1 479 . 87 LYS N N 118.922 0.1 1 480 . 87 LYS H H 7.753 0.04 1 481 . 87 LYS HA H 4.128 0.04 1 482 . 87 LYS HB2 H 1.786 0.04 1 483 . 87 LYS HB3 H 1.415 0.04 1 484 . 87 LYS HG2 H 1.602 0.04 1 485 . 87 LYS HG3 H 1.536 0.04 1 486 . 87 LYS HD2 H 1.915 0.04 1 487 . 87 LYS HD3 H 1.399 0.04 1 488 . 88 ARG N N 119.967 0.1 1 489 . 88 ARG H H 7.871 0.04 1 490 . 88 ARG HA H 4.093 0.04 1 491 . 88 ARG HB2 H 1.910 0.04 1 492 . 88 ARG HG2 H 1.626 0.04 1 493 . 89 SER N N 114.446 0.1 1 494 . 89 SER H H 8.029 0.04 1 495 . 89 SER HA H 4.433 0.04 1 496 . 89 SER HB2 H 3.903 0.04 1 497 . 90 SER N N 116.880 0.1 1 498 . 90 SER H H 8.017 0.04 1 499 . 90 SER HA H 4.452 0.04 1 500 . 90 SER HB2 H 3.900 0.04 1 501 . 91 GLU N N 127.127 0.1 1 502 . 91 GLU H H 7.813 0.04 1 503 . 91 GLU HA H 3.896 0.04 1 504 . 91 GLU HB2 H 2.450 0.04 1 505 . 91 GLU HB3 H 2.387 0.04 1 506 . 91 GLU HG2 H 1.978 0.04 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Saveframe_category coupling_constants _Details . loop_ _Software_label $NMRPIPE $XEASY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions-1 _Spectrometer_frequency_1H . _Mol_system_component_name HRDC _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 10 MET H 10 MET HA 7.75 . . . 2 3JHNHA 11 GLU H 11 GLU HA 6.70 . . . 3 3JHNHA 12 LEU H 12 LEU HA 6.80 . . . 4 3JHNHA 13 ASN H 13 ASN HA 3.91 . . . 5 3JHNHA 15 LEU H 15 LEU HA 4.89 . . . 6 3JHNHA 16 ARG H 16 ARG HA 5.28 . . . 7 3JHNHA 17 MET H 17 MET HA 5.04 . . . 8 3JHNHA 18 THR H 18 THR HA 4.73 . . . 9 3JHNHA 19 TYR H 19 TYR HA 4.33 . . . 10 3JHNHA 20 GLU H 20 GLU HA 4.41 . . . 11 3JHNHA 21 ARG H 21 ARG HA 6.25 . . . 12 3JHNHA 23 ARG H 23 ARG HA 4.57 . . . 13 3JHNHA 24 GLU H 24 GLU HA 4.52 . . . 14 3JHNHA 25 LEU H 25 LEU HA 4.97 . . . 15 3JHNHA 26 SER H 26 SER HA 4.01 . . . 16 3JHNHA 27 LEU H 27 LEU HA 5.39 . . . 17 3JHNHA 28 ASN H 28 ASN HA 5.46 . . . 18 3JHNHA 29 LEU H 29 LEU HA 5.04 . . . 19 3JHNHA 31 ASN H 31 ASN HA 7.14 . . . 20 3JHNHA 32 ARG H 32 ARG HA 10.57 . . . 21 3JHNHA 34 VAL H 34 VAL HA 11.18 . . . 22 3JHNHA 37 VAL H 37 VAL HA 10.89 . . . 23 3JHNHA 40 PHE H 40 PHE HA 3.15 . . . 24 3JHNHA 41 MET H 41 MET HA 9.94 . . . 25 3JHNHA 46 LEU H 46 LEU HA 4.75 . . . 26 3JHNHA 47 LYS H 47 LYS HA 4.32 . . . 27 3JHNHA 48 LYS H 48 LYS HA 7.10 . . . 28 3JHNHA 49 MET H 49 MET HA 4.53 . . . 29 3JHNHA 50 ALA H 50 ALA HA 5.22 . . . 30 3JHNHA 51 ALA H 51 ALA HA 6.59 . . . 31 3JHNHA 55 MET H 55 MET HA 9.45 . . . 32 3JHNHA 56 ASN H 56 ASN HA 7.93 . . . 33 3JHNHA 59 ALA H 59 ALA HA 6.56 . . . 34 3JHNHA 60 PHE H 60 PHE HA 5.12 . . . 35 3JHNHA 61 ALA H 61 ALA HA 4.80 . . . 36 3JHNHA 63 LEU H 63 LEU HA 6.32 . . . 37 3JHNHA 67 GLU H 67 GLU HA 4.46 . . . 38 3JHNHA 69 LYS H 69 LYS HA 2.16 . . . 39 3JHNHA 71 ARG H 71 ARG HA 3.27 . . . 40 3JHNHA 72 ARG H 72 ARG HA 5.46 . . . 41 3JHNHA 74 PHE H 74 PHE HA 2.81 . . . 42 3JHNHA 75 LYS H 75 LYS HA 1.56 . . . 43 3JHNHA 76 TYR H 76 TYR HA 7.12 . . . 44 3JHNHA 80 THR H 80 THR HA 4.91 . . . 45 3JHNHA 81 ILE H 81 ILE HA 4.74 . . . 46 3JHNHA 82 ALA H 82 ALA HA 4.45 . . . 47 3JHNHA 83 ASP H 83 ASP HA 6.22 . . . 48 3JHNHA 84 LEU H 84 LEU HA 4.85 . . . 49 3JHNHA 85 SER H 85 SER HA 4.45 . . . 50 3JHNHA 86 LYS H 86 LYS HA 6.12 . . . 51 3JHNHA 87 LYS H 87 LYS HA 6.98 . . . 52 3JHNHA 90 SER H 90 SER HA 10.20 . . . 53 3JHNHA 91 GLU H 91 GLU HA 8.18 . . . stop_ save_