data_4906 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a C-Terminal Coiled-Coil Domain from Bovine IF1 - the Inhibitor Protein of F1 ATPase ; _BMRB_accession_number 4906 _BMRB_flat_file_name bmr4906.str _Entry_type original _Submission_date 2000-11-30 _Accession_date 2000-11-30 _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 Gordon-Smith Duncan J. . 2 Carbajo Rodrigo J. . 3 Yang Ji-Chung . . 4 Hortense Videler . . 5 Runswick Michael J. . 6 Walker John E. . 7 Neuhaus David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 274 "13C chemical shifts" 180 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-05-09 original author . stop_ _Original_release_date 2001-05-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of a C-terminal Coiled-coil Domain from Bovine IF1: The Inhibitor Protein of F1 ATPase ; _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 Gordon-Smith Duncan J. . 2 Carbajo Rodrigo J. . 3 Yang Ji-Chun . . 4 Videler Hortense . . 5 Runswick Michael J. . 6 Walker John E. . 7 Neuhaus David . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 308 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 325 _Page_last 339 _Year 2001 _Details . loop_ _Keyword 'Protein Structure' 'NMR Spectroscopy' 'coiled coil' 'F1 ATPase' 'inhibitor protein' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref-1 _Saveframe_category citation _Citation_full . _Citation_title 'X-PLOR, version 3.1: A system for X-ray crystallography and NMR' _Citation_status published _Citation_type book _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brunger Axel T. . stop_ _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title 'X-PLOR, version 3.1: A system for X-ray crystallography and NMR' _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher 'Yale University Press' _Book_publisher_city 'New Haven' _Book_ISBN 0300054025 _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 . _Page_last . _Year 1992 _Details . loop_ _Keyword 'structure calculation' 'structure analysis' software stop_ save_ ################################## # Molecular system description # ################################## save_IF1_44-84 _Saveframe_category molecular_system _Mol_system_name 'C-terminal domain (44-84) of the inhibitor of F1 ATPase' _Abbreviation_common 'IF1 44-84' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'IF1 44-84 subunit 1' $IF1 'IF1 44-84 subunit 2' $IF1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'IF1 44-84 subunit 1' 1 'IF1 44-84 subunit 2' stop_ loop_ _Biological_function 'F1 ATPase inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_IF1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Inhibitor of F1 ATPase' _Abbreviation_common IF1 _Molecular_mass 4984 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; ALKKHHENEISHHAKEIERL QKEIERHKQSIKKLKQSEDD D ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 44 ALA 2 45 LEU 3 46 LYS 4 47 LYS 5 48 HIS 6 49 HIS 7 50 GLU 8 51 ASN 9 52 GLU 10 53 ILE 11 54 SER 12 55 HIS 13 56 HIS 14 57 ALA 15 58 LYS 16 59 GLU 17 60 ILE 18 61 GLU 19 62 ARG 20 63 LEU 21 64 GLN 22 65 LYS 23 66 GLU 24 67 ILE 25 68 GLU 26 69 ARG 27 70 HIS 28 71 LYS 29 72 GLN 30 73 SER 31 74 ILE 32 75 LYS 33 76 LYS 34 77 LEU 35 78 LYS 36 79 GLN 37 80 SER 38 81 GLU 39 82 ASP 40 83 ASP 41 84 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-03 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 1GMJ "The Structure Of Bovine If1, The Regulatory Subunit Of Mitochondrial F-Atpase" 100.00 84 97.56 97.56 1.05e-16 PDB 1HF9 "C-Terminal Coiled-Coil Domain From Bovine If1" 100.00 41 100.00 100.00 4.48e-17 PDB 1OHH "Bovine Mitochondrial F1-Atpase Complexed With The Inhibitor Protein If1" 100.00 84 100.00 100.00 8.29e-18 GB AAA30396 "ATPase inhibitor protein [Bos taurus]" 100.00 109 100.00 100.00 3.61e-18 GB AAI11646 "ATPase inhibitory factor 1 [Bos taurus]" 100.00 109 100.00 100.00 3.61e-18 GB ELR56311 "ATPase inhibitor, mitochondrial [Bos mutus]" 100.00 109 100.00 100.00 3.97e-18 PRF 1009211A "ATPase inhibitor N term" 100.00 84 97.56 100.00 2.30e-17 REF NP_787010 "ATPase inhibitor, mitochondrial precursor [Bos taurus]" 100.00 109 100.00 100.00 3.61e-18 REF XP_004023375 "PREDICTED: LOW QUALITY PROTEIN: ATPase inhibitor, mitochondrial [Ovis aries]" 100.00 86 97.56 100.00 1.13e-17 REF XP_005677044 "PREDICTED: uncharacterized protein LOC102175910 [Capra hircus]" 100.00 113 97.56 100.00 1.26e-17 REF XP_005895981 "PREDICTED: ATPase inhibitor, mitochondrial isoform X1 [Bos mutus]" 100.00 109 100.00 100.00 3.97e-18 REF XP_005960342 "PREDICTED: ATPase inhibitor, mitochondrial [Pantholops hodgsonii]" 100.00 109 100.00 100.00 3.14e-18 SP P01096 "RecName: Full=ATPase inhibitor, mitochondrial; AltName: Full=Inhibitor of F(1)F(o)-ATPase; Short=IF(1); Short=IF1; Flags: Precu" 100.00 109 100.00 100.00 3.61e-18 TPG DAA32068 "TPA: ATPase inhibitor, mitochondrial precursor [Bos taurus]" 100.00 109 100.00 100.00 3.61e-18 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Organelle $IF1 cow 9913 Eukaryota Metazoa Bos taurus heart mitochondria stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $IF1 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) C41(DE3) pET pMW172 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 $IF1 1.5 mM 1.0 4.0 '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 97 loop_ _Vendor _Address _Electronic_address 'Byosim Technologies' 'San Diego, USA' . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-WINNMR _Saveframe_category software _Name X-WINNMR _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker 'Ettlingen, Germany' . stop_ loop_ _Task 'acquisition of spectra' 'processing of spectra' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.1 loop_ _Task 'Structure calculations' stop_ _Details ; Nilges, M., Gronenborn, A., Brunger, A.T. and Clore, G.M., Protein Engineering 1988, 22, 27-38 ; _Citation_label $ref-1 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 300 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H COSY' _Sample_label . save_ save_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label . save_ save_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label . save_ save_15N_NOESY_HMQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY HMQC' _Sample_label . save_ save_15N_HMQC_NOESY_HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HMQC NOESY HMQC' _Sample_label . save_ save_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_13C_HCCH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HCCH TOCSY' _Sample_label . save_ save_13C_HSQC_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC NOESY' _Sample_label . save_ save_13C,15N_double_half_filtered_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,15N double half filtered NOESY' _Sample_label . save_ save_13C_edit/purge_HSQC_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C edit/purge HSQC NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY HMQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HMQC NOESY HMQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,15N double half filtered NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C edit/purge HSQC NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 300 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . . 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_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'IF1 44-84 subunit 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 ALA HA H 4.11 0.01 1 2 . 1 ALA HB H 1.54 0.01 1 3 . 1 ALA CA C 51.7 0.2 1 4 . 1 ALA CB C 19.6 0.2 1 5 . 2 LEU H H 8.69 0.01 1 6 . 2 LEU HA H 4.41 0.01 1 7 . 2 LEU HB2 H 1.61 0.01 1 8 . 2 LEU HB3 H 1.61 0.01 1 9 . 2 LEU HG H 1.65 0.01 1 10 . 2 LEU HD1 H 0.95 0.01 2 11 . 2 LEU HD2 H 0.90 0.01 2 12 . 2 LEU C C 174.9 0.2 1 13 . 2 LEU CA C 56.1 0.2 1 14 . 2 LEU CB C 42.5 0.2 1 15 . 2 LEU CG C 27.1 0.2 1 16 . 2 LEU CD1 C 25.0 0.2 2 17 . 2 LEU CD2 C 23.9 0.2 2 18 . 2 LEU N N 123.5 0.2 1 19 . 3 LYS H H 8.69 0.01 1 20 . 3 LYS HA H 4.35 0.01 1 21 . 3 LYS HB2 H 1.80 0.01 1 22 . 3 LYS HB3 H 1.80 0.01 1 23 . 3 LYS HG2 H 1.44 0.01 2 24 . 3 LYS HG3 H 1.50 0.01 2 25 . 3 LYS HD2 H 1.71 0.01 1 26 . 3 LYS HD3 H 1.71 0.01 1 27 . 3 LYS HE2 H 3.05 0.01 1 28 . 3 LYS HE3 H 3.05 0.01 1 29 . 3 LYS C C 174.4 0.2 1 30 . 3 LYS CA C 56.5 0.2 1 31 . 3 LYS CB C 33.3 0.2 1 32 . 3 LYS CG C 27.1 0.2 1 33 . 3 LYS CD C 29.0 0.2 1 34 . 3 LYS N N 123.5 0.2 1 35 . 4 LYS H H 8.58 0.01 1 36 . 4 LYS HA H 4.27 0.01 1 37 . 4 LYS HB2 H 1.77 0.01 1 38 . 4 LYS HB3 H 1.77 0.01 1 39 . 4 LYS HG2 H 1.41 0.01 2 40 . 4 LYS HG3 H 1.46 0.01 2 41 . 4 LYS HD2 H 1.73 0.01 1 42 . 4 LYS HD3 H 1.73 0.01 1 43 . 4 LYS HE2 H 3.03 0.01 1 44 . 4 LYS HE3 H 3.03 0.01 1 45 . 4 LYS C C 174.5 0.2 1 46 . 4 LYS CA C 56.5 0.2 1 47 . 4 LYS CB C 33.0 0.2 1 48 . 4 LYS CG C 24.9 0.2 1 49 . 4 LYS CD C 29.1 0.2 1 50 . 4 LYS N N 122.9 0.2 1 51 . 5 HIS H H 8.52 0.01 1 52 . 5 HIS HA H 4.62 0.01 1 53 . 5 HIS HB2 H 3.14 0.01 1 54 . 5 HIS HB3 H 3.14 0.01 1 55 . 5 HIS HD2 H 7.05 0.01 1 56 . 5 HIS HE1 H 8.05 0.01 1 57 . 5 HIS C C 173.8 0.2 1 58 . 5 HIS CA C 56.7 0.2 1 59 . 5 HIS CB C 30.4 0.2 1 60 . 5 HIS N N 119.2 0.2 1 61 . 5 HIS ND1 N 211.3 0.2 1 62 . 5 HIS NE2 N 177.4 0.2 1 63 . 6 HIS H H 8.59 0.01 1 64 . 6 HIS HA H 4.89 0.01 1 65 . 6 HIS HB2 H 3.20 0.01 2 66 . 6 HIS HB3 H 3.36 0.01 2 67 . 6 HIS HD2 H 7.15 0.01 1 68 . 6 HIS HE1 H 8.19 0.01 1 69 . 6 HIS C C 173.6 0.2 1 70 . 6 HIS CA C 57.0 0.2 1 71 . 6 HIS CB C 30.5 0.2 1 72 . 6 HIS N N 118.7 0.2 1 73 . 6 HIS ND1 N 204.1 0.2 1 74 . 6 HIS NE2 N 181.8 0.2 1 75 . 7 GLU H H 8.53 0.01 1 76 . 7 GLU HA H 4.04 0.01 1 77 . 7 GLU HB2 H 2.12 0.01 1 78 . 7 GLU HB3 H 2.12 0.01 1 79 . 7 GLU HG2 H 2.34 0.01 1 80 . 7 GLU HG3 H 2.34 0.01 1 81 . 7 GLU C C 176.5 0.2 1 82 . 7 GLU CA C 60.2 0.2 1 83 . 7 GLU CB C 29.8 0.2 1 84 . 7 GLU CG C 36.7 0.2 1 85 . 7 GLU N N 120.6 0.2 1 86 . 8 ASN H H 8.83 0.01 1 87 . 8 ASN HA H 4.58 0.01 1 88 . 8 ASN HB2 H 2.87 0.01 2 89 . 8 ASN HB3 H 2.94 0.01 2 90 . 8 ASN HD21 H 7.03 0.01 2 91 . 8 ASN HD22 H 7.78 0.01 2 92 . 8 ASN C C 175.3 0.2 1 93 . 8 ASN CA C 56.2 0.2 1 94 . 8 ASN CB C 38.2 0.2 1 95 . 8 ASN CG C 173.9 0.2 1 96 . 8 ASN N N 118.6 0.2 1 97 . 8 ASN ND2 N 113.0 0.2 1 98 . 9 GLU H H 8.43 0.01 1 99 . 9 GLU HA H 4.21 0.01 1 100 . 9 GLU HB2 H 2.29 0.01 1 101 . 9 GLU HB3 H 2.29 0.01 1 102 . 9 GLU HG2 H 2.44 0.01 1 103 . 9 GLU HG3 H 2.44 0.01 1 104 . 9 GLU C C 176.7 0.2 1 105 . 9 GLU CA C 59.8 0.2 1 106 . 9 GLU CB C 30.3 0.2 1 107 . 9 GLU CG C 37.3 0.2 1 108 . 9 GLU N N 122.3 0.2 1 109 . 10 ILE H H 8.60 0.01 1 110 . 10 ILE HA H 3.70 0.01 1 111 . 10 ILE HB H 2.01 0.01 1 112 . 10 ILE HG12 H 1.03 0.01 1 113 . 10 ILE HG13 H 1.03 0.01 1 114 . 10 ILE HG2 H 1.06 0.01 1 115 . 10 ILE HD1 H 0.95 0.01 1 116 . 10 ILE C C 175.2 0.2 1 117 . 10 ILE CA C 67.3 0.2 1 118 . 10 ILE CB C 38.3 0.2 1 119 . 10 ILE CG1 C 26.9 0.2 1 120 . 10 ILE CG2 C 17.4 0.2 1 121 . 10 ILE CD1 C 14.8 0.2 1 122 . 10 ILE N N 120.7 0.2 1 123 . 11 SER H H 8.17 0.01 1 124 . 11 SER HA H 4.31 0.01 1 125 . 11 SER HB2 H 4.03 0.01 2 126 . 11 SER HB3 H 4.11 0.01 2 127 . 11 SER C C 177.7 0.2 1 128 . 11 SER CA C 61.9 0.2 1 129 . 11 SER CB C 63.0 0.2 1 130 . 11 SER N N 113.9 0.2 1 131 . 12 HIS H H 7.83 0.01 1 132 . 12 HIS HA H 4.37 0.01 1 133 . 12 HIS HB2 H 3.20 0.01 2 134 . 12 HIS HB3 H 3.27 0.01 2 135 . 12 HIS HD2 H 6.29 0.01 1 136 . 12 HIS HE1 H 7.83 0.01 1 137 . 12 HIS C C 175.2 0.2 1 138 . 12 HIS CA C 60.2 0.2 1 139 . 12 HIS CB C 29.8 0.2 1 140 . 12 HIS N N 120.9 0.2 1 141 . 12 HIS ND1 N 212.8 0.2 1 142 . 12 HIS NE2 N 183.4 0.2 1 143 . 13 HIS H H 7.85 0.01 1 144 . 13 HIS HA H 4.00 0.01 1 145 . 13 HIS HB2 H 3.12 0.01 2 146 . 13 HIS HB3 H 3.32 0.01 2 147 . 13 HIS HD2 H 6.98 0.01 1 148 . 13 HIS HE1 H 8.30 0.01 1 149 . 13 HIS C C 174.9 0.2 1 150 . 13 HIS CA C 60.6 0.2 1 151 . 13 HIS CB C 31.3 0.2 1 152 . 13 HIS N N 117.4 0.2 1 153 . 13 HIS ND1 N 208.7 0.2 1 154 . 13 HIS NE2 N 190.2 0.2 1 155 . 14 ALA H H 8.86 0.01 1 156 . 14 ALA HA H 4.06 0.01 1 157 . 14 ALA HB H 1.58 0.01 1 158 . 14 ALA C C 178.5 0.2 1 159 . 14 ALA CA C 55.9 0.2 1 160 . 14 ALA CB C 18.1 0.2 1 161 . 14 ALA N N 122.0 0.2 1 162 . 15 LYS H H 8.37 0.01 1 163 . 15 LYS HA H 4.10 0.01 1 164 . 15 LYS HB2 H 1.91 0.01 2 165 . 15 LYS HB3 H 2.08 0.01 2 166 . 15 LYS HG2 H 1.55 0.01 2 167 . 15 LYS HG3 H 1.66 0.01 2 168 . 15 LYS HD2 H 1.68 0.01 1 169 . 15 LYS HD3 H 1.68 0.01 1 170 . 15 LYS HE2 H 3.00 0.01 1 171 . 15 LYS HE3 H 3.00 0.01 1 172 . 15 LYS C C 176.6 0.2 1 173 . 15 LYS CA C 59.3 0.2 1 174 . 15 LYS CB C 32.0 0.2 1 175 . 15 LYS CG C 25.6 0.2 1 176 . 15 LYS CD C 29.1 0.2 1 177 . 15 LYS N N 120.3 0.2 1 178 . 16 GLU H H 7.84 0.01 1 179 . 16 GLU HA H 4.25 0.01 1 180 . 16 GLU HB2 H 2.13 0.01 1 181 . 16 GLU HB3 H 2.13 0.01 1 182 . 16 GLU HG2 H 1.77 0.01 1 183 . 16 GLU HG3 H 1.77 0.01 1 184 . 16 GLU C C 176.2 0.2 1 185 . 16 GLU CA C 58.2 0.2 1 186 . 16 GLU CB C 30.4 0.2 1 187 . 16 GLU CG C 36.5 0.2 1 188 . 16 GLU N N 121.0 0.2 1 189 . 17 ILE H H 8.03 0.01 1 190 . 17 ILE HA H 3.53 0.01 1 191 . 17 ILE HB H 2.00 0.01 1 192 . 17 ILE HG12 H 1.31 0.01 1 193 . 17 ILE HG13 H 1.31 0.01 1 194 . 17 ILE HG2 H 0.96 0.01 1 195 . 17 ILE HD1 H 0.89 0.01 1 196 . 17 ILE C C 174.8 0.2 1 197 . 17 ILE CA C 67.1 0.2 1 198 . 17 ILE CB C 38.0 0.2 1 199 . 17 ILE CG1 C 29.7 0.2 1 200 . 17 ILE CG2 C 17.3 0.2 1 201 . 17 ILE CD1 C 15.3 0.2 1 202 . 17 ILE N N 119.7 0.2 1 203 . 18 GLU H H 7.52 0.01 1 204 . 18 GLU HA H 4.08 0.01 1 205 . 18 GLU HB2 H 2.16 0.01 1 206 . 18 GLU HB3 H 2.16 0.01 1 207 . 18 GLU HG2 H 2.23 0.01 2 208 . 18 GLU HG3 H 2.47 0.01 2 209 . 18 GLU C C 176.7 0.2 1 210 . 18 GLU CA C 59.8 0.2 1 211 . 18 GLU CB C 29.9 0.2 1 212 . 18 GLU CG C 36.7 0.2 1 213 . 18 GLU N N 118.0 0.2 1 214 . 19 ARG H H 7.94 0.01 1 215 . 19 ARG HA H 4.03 0.01 1 216 . 19 ARG HB2 H 2.13 0.01 1 217 . 19 ARG HB3 H 2.13 0.01 1 218 . 19 ARG HG2 H 1.56 0.01 2 219 . 19 ARG HG3 H 1.76 0.01 2 220 . 19 ARG HD2 H 3.09 0.01 2 221 . 19 ARG HD3 H 3.41 0.01 2 222 . 19 ARG C C 177.4 0.2 1 223 . 19 ARG CA C 60.0 0.2 1 224 . 19 ARG CB C 30.3 0.2 1 225 . 19 ARG CG C 27.5 0.2 1 226 . 19 ARG CD C 43.2 0.2 1 227 . 19 ARG N N 120.8 0.2 1 228 . 20 LEU H H 8.86 0.01 1 229 . 20 LEU HA H 4.06 0.01 1 230 . 20 LEU HB2 H 1.35 0.01 2 231 . 20 LEU HB3 H 2.08 0.01 2 232 . 20 LEU HG H 1.98 0.01 1 233 . 20 LEU HD1 H 1.04 0.01 1 234 . 20 LEU HD2 H 1.04 0.01 1 235 . 20 LEU C C 177.3 0.2 1 236 . 20 LEU CA C 58.3 0.2 1 237 . 20 LEU CB C 42.4 0.2 1 238 . 20 LEU CG C 27.7 0.2 1 239 . 20 LEU CD1 C 26.9 0.2 2 240 . 20 LEU CD2 C 24.0 0.2 2 241 . 20 LEU N N 121.7 0.2 1 242 . 21 GLN H H 8.94 0.01 1 243 . 21 GLN HA H 4.07 0.01 1 244 . 21 GLN HB2 H 2.12 0.01 2 245 . 21 GLN HB3 H 2.44 0.01 2 246 . 21 GLN HG2 H 2.45 0.01 2 247 . 21 GLN HG3 H 2.66 0.01 2 248 . 21 GLN HE21 H 6.79 0.01 2 249 . 21 GLN HE22 H 7.44 0.01 2 250 . 21 GLN C C 177.2 0.2 1 251 . 21 GLN CA C 58.6 0.2 1 252 . 21 GLN CB C 28.3 0.2 1 253 . 21 GLN CG C 34.7 0.2 1 254 . 21 GLN CD C 177.5 0.2 1 255 . 21 GLN N N 119.5 0.2 1 256 . 21 GLN NE2 N 110.8 0.2 1 257 . 22 LYS H H 7.81 0.01 1 258 . 22 LYS HA H 4.16 0.01 1 259 . 22 LYS HB2 H 2.11 0.01 1 260 . 22 LYS HB3 H 2.11 0.01 1 261 . 22 LYS HG2 H 1.55 0.01 2 262 . 22 LYS HG3 H 1.74 0.01 2 263 . 22 LYS HD2 H 1.75 0.01 1 264 . 22 LYS HD3 H 1.75 0.01 1 265 . 22 LYS HE2 H 3.02 0.01 2 266 . 22 LYS HE3 H 3.16 0.01 2 267 . 22 LYS C C 177.5 0.2 1 268 . 22 LYS CA C 59.7 0.2 1 269 . 22 LYS CB C 32.2 0.2 1 270 . 22 LYS CG C 25.9 0.2 1 271 . 22 LYS CD C 29.4 0.2 1 272 . 22 LYS CE C 43.6 0.2 1 273 . 22 LYS N N 120.5 0.2 1 274 . 23 GLU H H 7.91 0.01 1 275 . 23 GLU HA H 4.22 0.01 1 276 . 23 GLU HB2 H 2.30 0.01 2 277 . 23 GLU HB3 H 2.49 0.01 2 278 . 23 GLU HG2 H 2.45 0.01 1 279 . 23 GLU HG3 H 2.45 0.01 1 280 . 23 GLU C C 177.2 0.2 1 281 . 23 GLU CA C 59.7 0.2 1 282 . 23 GLU CB C 30.1 0.2 1 283 . 23 GLU CG C 36.4 0.2 1 284 . 23 GLU N N 121.2 0.2 1 285 . 24 ILE H H 8.59 0.01 1 286 . 24 ILE HA H 3.67 0.01 1 287 . 24 ILE HB H 2.26 0.01 1 288 . 24 ILE HG2 H 1.04 0.01 1 289 . 24 ILE HD1 H 0.92 0.01 1 290 . 24 ILE C C 175.6 0.2 1 291 . 24 ILE CA C 67.5 0.2 1 292 . 24 ILE CB C 38.3 0.2 1 293 . 24 ILE CG2 C 17.2 0.2 1 294 . 24 ILE CD1 C 14.5 0.2 1 295 . 24 ILE N N 121.7 0.2 1 296 . 25 GLU H H 8.08 0.01 1 297 . 25 GLU HA H 4.08 0.01 1 298 . 25 GLU HB2 H 2.20 0.01 1 299 . 25 GLU HB3 H 2.20 0.01 1 300 . 25 GLU HG2 H 2.46 0.01 1 301 . 25 GLU HG3 H 2.46 0.01 1 302 . 25 GLU C C 174.3 0.2 1 303 . 25 GLU CA C 59.2 0.2 1 304 . 25 GLU CB C 29.0 0.2 1 305 . 25 GLU CG C 36.1 0.2 1 306 . 25 GLU N N 119.0 0.2 1 307 . 26 ARG H H 7.82 0.01 1 308 . 26 ARG HA H 4.10 0.01 1 309 . 26 ARG HB2 H 1.90 0.01 1 310 . 26 ARG HB3 H 1.90 0.01 1 311 . 26 ARG HG2 H 1.47 0.01 2 312 . 26 ARG HG3 H 1.74 0.01 2 313 . 26 ARG HD2 H 3.15 0.01 2 314 . 26 ARG HD3 H 3.19 0.01 2 315 . 26 ARG C C 177.8 0.2 1 316 . 26 ARG CA C 59.9 0.2 1 317 . 26 ARG CB C 32.3 0.2 1 318 . 26 ARG CG C 27.7 0.2 1 319 . 26 ARG CD C 43.6 0.2 1 320 . 26 ARG N N 120.6 0.2 1 321 . 27 HIS H H 8.08 0.01 1 322 . 27 HIS HA H 4.31 0.01 1 323 . 27 HIS HB2 H 3.12 0.01 2 324 . 27 HIS HB3 H 3.37 0.01 2 325 . 27 HIS HD2 H 6.92 0.01 1 326 . 27 HIS HE1 H 8.33 0.01 1 327 . 27 HIS C C 175.7 0.2 1 328 . 27 HIS CA C 61.4 0.2 1 329 . 27 HIS CB C 31.7 0.2 1 330 . 27 HIS N N 119.7 0.2 1 331 . 27 HIS ND1 N 218.4 0.2 1 332 . 27 HIS NE2 N 177.3 0.2 1 333 . 28 LYS H H 8.95 0.01 1 334 . 28 LYS HA H 3.91 0.01 1 335 . 28 LYS HB2 H 1.90 0.01 2 336 . 28 LYS HB3 H 2.09 0.01 2 337 . 28 LYS HG2 H 1.43 0.01 1 338 . 28 LYS HG3 H 1.43 0.01 1 339 . 28 LYS HD2 H 1.70 0.01 2 340 . 28 LYS HD3 H 1.79 0.01 2 341 . 28 LYS HE2 H 2.98 0.01 1 342 . 28 LYS HE3 H 2.98 0.01 1 343 . 28 LYS C C 177.8 0.2 1 344 . 28 LYS CA C 60.9 0.2 1 345 . 28 LYS CB C 32.7 0.2 1 346 . 28 LYS CG C 27.0 0.2 1 347 . 28 LYS CD C 30.0 0.2 1 348 . 28 LYS CE C 43.5 0.2 1 349 . 28 LYS N N 120.7 0.2 1 350 . 29 GLN H H 8.45 0.01 1 351 . 29 GLN HA H 4.07 0.01 1 352 . 29 GLN HB2 H 2.26 0.01 1 353 . 29 GLN HB3 H 2.26 0.01 1 354 . 29 GLN HG2 H 2.49 0.01 2 355 . 29 GLN HG3 H 2.58 0.01 2 356 . 29 GLN HE21 H 6.88 0.01 2 357 . 29 GLN HE22 H 7.64 0.01 2 358 . 29 GLN C C 176.6 0.2 1 359 . 29 GLN CA C 58.9 0.2 1 360 . 29 GLN CB C 28.0 0.2 1 361 . 29 GLN CG C 33.8 0.2 1 362 . 29 GLN CD C 177.8 0.2 1 363 . 29 GLN N N 120.4 0.2 1 364 . 29 GLN NE2 N 112.1 0.2 1 365 . 30 SER H H 8.08 0.01 1 366 . 30 SER HA H 4.11 0.01 1 367 . 30 SER HB2 H 3.15 0.01 2 368 . 30 SER HB3 H 3.29 0.01 2 369 . 30 SER C C 173.8 0.2 1 370 . 30 SER CA C 63.0 0.2 1 371 . 30 SER CB C 62.0 0.2 1 372 . 30 SER N N 117.8 0.2 1 373 . 31 ILE H H 7.88 0.01 1 374 . 31 ILE HA H 3.50 0.01 1 375 . 31 ILE HB H 1.93 0.01 1 376 . 31 ILE HG12 H 1.03 0.01 1 377 . 31 ILE HG13 H 1.03 0.01 1 378 . 31 ILE HG2 H 1.01 0.01 1 379 . 31 ILE HD1 H 0.98 0.01 1 380 . 31 ILE C C 174.4 0.2 1 381 . 31 ILE CA C 67.1 0.2 1 382 . 31 ILE CB C 38.5 0.2 1 383 . 31 ILE CG1 C 26.8 0.2 1 384 . 31 ILE CG2 C 17.3 0.2 1 385 . 31 ILE CD1 C 14.1 0.2 1 386 . 31 ILE N N 121.8 0.2 1 387 . 32 LYS H H 7.70 0.01 1 388 . 32 LYS HA H 3.93 0.01 1 389 . 32 LYS HB2 H 1.91 0.01 2 390 . 32 LYS HB3 H 1.96 0.01 2 391 . 32 LYS HG2 H 1.41 0.01 2 392 . 32 LYS HG3 H 1.58 0.01 2 393 . 32 LYS HD2 H 1.71 0.01 1 394 . 32 LYS HD3 H 1.71 0.01 1 395 . 32 LYS HE2 H 3.00 0.01 1 396 . 32 LYS HE3 H 3.00 0.01 1 397 . 32 LYS C C 176.7 0.2 1 398 . 32 LYS CA C 60.2 0.2 1 399 . 32 LYS CB C 32.5 0.2 1 400 . 32 LYS CG C 25.3 0.2 1 401 . 32 LYS CD C 29.7 0.2 1 402 . 32 LYS CE C 42.3 0.2 1 403 . 32 LYS N N 119.0 0.2 1 404 . 33 LYS H H 7.79 0.01 1 405 . 33 LYS HA H 4.08 0.01 1 406 . 33 LYS HB2 H 1.88 0.01 2 407 . 33 LYS HB3 H 1.97 0.01 2 408 . 33 LYS HG2 H 1.46 0.01 2 409 . 33 LYS HG3 H 1.55 0.01 2 410 . 33 LYS HD2 H 1.65 0.01 2 411 . 33 LYS HD3 H 1.75 0.01 2 412 . 33 LYS HE2 H 3.00 0.01 1 413 . 33 LYS HE3 H 3.00 0.01 1 414 . 33 LYS C C 177.1 0.2 1 415 . 33 LYS CA C 59.0 0.2 1 416 . 33 LYS CB C 32.5 0.2 1 417 . 33 LYS CG C 25.4 0.2 1 418 . 33 LYS CD C 29.5 0.2 1 419 . 33 LYS CE C 42.4 0.2 1 420 . 33 LYS N N 118.0 0.2 1 421 . 34 LEU H H 8.00 0.01 1 422 . 34 LEU HA H 4.03 0.01 1 423 . 34 LEU HB2 H 1.24 0.01 2 424 . 34 LEU HB3 H 2.02 0.01 2 425 . 34 LEU HG H 1.82 0.01 1 426 . 34 LEU HD1 H 0.94 0.01 2 427 . 34 LEU HD2 H 0.67 0.01 2 428 . 34 LEU C C 176.9 0.2 1 429 . 34 LEU CA C 57.4 0.2 1 430 . 34 LEU CB C 42.8 0.2 1 431 . 34 LEU CG C 27.4 0.2 1 432 . 34 LEU CD1 C 26.9 0.2 2 433 . 34 LEU CD2 C 22.5 0.2 2 434 . 34 LEU N N 120.5 0.2 1 435 . 35 LYS H H 8.30 0.01 1 436 . 35 LYS HA H 4.17 0.01 1 437 . 35 LYS HB2 H 1.98 0.01 1 438 . 35 LYS HB3 H 1.98 0.01 1 439 . 35 LYS HG2 H 1.49 0.01 2 440 . 35 LYS HG3 H 1.68 0.01 2 441 . 35 LYS HD2 H 1.70 0.01 2 442 . 35 LYS HD3 H 1.89 0.01 2 443 . 35 LYS HE2 H 2.96 0.01 1 444 . 35 LYS HE3 H 2.96 0.01 1 445 . 35 LYS C C 175.5 0.2 1 446 . 35 LYS CA C 58.6 0.2 1 447 . 35 LYS CB C 32.8 0.2 1 448 . 35 LYS CG C 26.0 0.2 1 449 . 35 LYS CD C 29.5 0.2 1 450 . 35 LYS CE C 42.1 0.2 1 451 . 35 LYS N N 118.7 0.2 1 452 . 36 GLN H H 7.88 0.01 1 453 . 36 GLN HA H 4.32 0.01 1 454 . 36 GLN HB2 H 2.22 0.01 2 455 . 36 GLN HB3 H 2.28 0.01 2 456 . 36 GLN HG2 H 2.49 0.01 2 457 . 36 GLN HG3 H 2.57 0.01 2 458 . 36 GLN HE21 H 6.88 0.01 2 459 . 36 GLN HE22 H 7.60 0.01 2 460 . 36 GLN C C 174.1 0.2 1 461 . 36 GLN CA C 57.1 0.2 1 462 . 36 GLN CB C 29.1 0.2 1 463 . 36 GLN CG C 34.4 0.2 1 464 . 36 GLN CD C 178.2 0.2 1 465 . 36 GLN N N 118.3 0.2 1 466 . 36 GLN NE2 N 111.9 0.2 1 467 . 37 SER H H 7.93 0.01 1 468 . 37 SER HA H 4.50 0.01 1 469 . 37 SER HB2 H 3.95 0.01 2 470 . 37 SER HB3 H 4.04 0.01 2 471 . 37 SER C C 172.4 0.2 1 472 . 37 SER CA C 59.1 0.2 1 473 . 37 SER CB C 64.2 0.2 1 474 . 37 SER N N 115.0 0.2 1 475 . 38 GLU H H 8.25 0.01 1 476 . 38 GLU HA H 4.33 0.01 1 477 . 38 GLU HB2 H 2.01 0.01 2 478 . 38 GLU HB3 H 2.15 0.01 2 479 . 38 GLU HG2 H 2.30 0.01 2 480 . 38 GLU HG3 H 2.39 0.01 2 481 . 38 GLU C C 173.9 0.2 1 482 . 38 GLU CA C 57.1 0.2 1 483 . 38 GLU CB C 30.5 0.2 1 484 . 38 GLU CG C 36.6 0.2 1 485 . 38 GLU N N 122.3 0.2 1 486 . 39 ASP H H 8.21 0.01 1 487 . 39 ASP HA H 4.68 0.01 1 488 . 39 ASP HB2 H 2.61 0.01 2 489 . 39 ASP HB3 H 2.78 0.01 2 490 . 39 ASP C C 173.5 0.2 1 491 . 39 ASP CA C 54.8 0.2 1 492 . 39 ASP CB C 41.7 0.2 1 493 . 39 ASP N N 120.2 0.2 1 494 . 40 ASP H H 8.21 0.01 1 495 . 40 ASP HA H 4.68 0.01 1 496 . 40 ASP HB2 H 2.61 0.01 1 497 . 40 ASP HB3 H 2.78 0.01 1 498 . 40 ASP C C 172.9 0.2 1 499 . 40 ASP CA C 54.8 0.2 1 500 . 40 ASP CB C 41.7 0.2 1 501 . 40 ASP N N 120.9 0.2 1 502 . 41 ASP H H 8.02 0.01 1 503 . 41 ASP HA H 4.40 0.01 1 504 . 41 ASP HB2 H 2.59 0.01 2 505 . 41 ASP HB3 H 2.67 0.01 2 506 . 41 ASP CA C 56.3 0.2 1 507 . 41 ASP CB C 42.4 0.2 1 508 . 41 ASP N N 126.0 0.2 1 stop_ save_