data_15539 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N NMR assignments for the Cyanothece 51142 protein A1KYE3 - a protein in the DUF683 family associated with nitrogen fixation. ; _BMRB_accession_number 15539 _BMRB_flat_file_name bmr15539.str _Entry_type original _Submission_date 2007-10-28 _Accession_date 2007-10-28 _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 Buchko Garry W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 128 "13C chemical shifts" 248 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-21 update BMRB 'add PubMed ID' 2008-06-05 update BMRB 'complete entry citation' 2008-01-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone 1H, 13C, and 15N NMR assignments for the Cyanothece 51142 protein cce_0567: a protein associated with nitrogen fixation in the DUF683 family' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636916 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko Garry W. . 2 Sofia Heidi J. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 2 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 25 _Page_last 28 _Year 2008 _Details . loop_ _Keyword 'circadian rhythms' cyanobacteria 'nitrogen fixation' perdeuteration 'residue-specific labels' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DUF683 tetramer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Polypeptide 1' $DUF683_containing_polypeptide 'Polypeptide 2' $DUF683_containing_polypeptide 'Polypeptide 3' $DUF683_containing_polypeptide 'Polypeptide 4' $DUF683_containing_polypeptide stop_ _System_molecular_weight 9300 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Polypeptide 1' 1 'Polypeptide 2' 1 'Polypeptide 3' 1 'Polypeptide 4' stop_ loop_ _Biological_function unknown stop_ _Database_query_date . _Details 'The protein appears to be a homo-tetramer in solution.' save_ ######################## # Monomeric polymers # ######################## save_DUF683_containing_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DUF683_containing_polypeptide _Molecular_mass 37000 _Mol_thiol_state 'not present' loop_ _Biological_function DUF683 unknown stop_ _Details '37 kDa is the approximate mass of the tetramer.' ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; GSHMTVATDNNPTPEAVADL KKKVRKLNSKAGQMKMDLHD LAEGLPTDYENLVETAEKTY EIFRELDQLKKKLNIWEETL K ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 THR 6 3 VAL 7 4 ALA 8 5 THR 9 6 ASP 10 7 ASN 11 8 ASN 12 9 PRO 13 10 THR 14 11 PRO 15 12 GLU 16 13 ALA 17 14 VAL 18 15 ALA 19 16 ASP 20 17 LEU 21 18 LYS 22 19 LYS 23 20 LYS 24 21 VAL 25 22 ARG 26 23 LYS 27 24 LEU 28 25 ASN 29 26 SER 30 27 LYS 31 28 ALA 32 29 GLY 33 30 GLN 34 31 MET 35 32 LYS 36 33 MET 37 34 ASP 38 35 LEU 39 36 HIS 40 37 ASP 41 38 LEU 42 39 ALA 43 40 GLU 44 41 GLY 45 42 LEU 46 43 PRO 47 44 THR 48 45 ASP 49 46 TYR 50 47 GLU 51 48 ASN 52 49 LEU 53 50 VAL 54 51 GLU 55 52 THR 56 53 ALA 57 54 GLU 58 55 LYS 59 56 THR 60 57 TYR 61 58 GLU 62 59 ILE 63 60 PHE 64 61 ARG 65 62 GLU 66 63 LEU 67 64 ASP 68 65 GLN 69 66 LEU 70 67 LYS 71 68 LYS 72 69 LYS 73 70 LEU 74 71 ASN 75 72 ILE 76 73 TRP 77 74 GLU 78 75 GLU 79 76 THR 80 77 LEU 81 78 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 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 3CSX "Structural Characterization Of A Protein In The Duf683 Family- Crystal Structure Of Cce_0567 From The Cyanobacterium Cyanothece" 100.00 81 100.00 100.00 9.00e-51 GB AAW56996 "conserved hypothetical protein [Cyanothece sp. ATCC 51142]" 96.30 78 100.00 100.00 9.39e-48 GB ACB49918 "DUF683-containing protein [Cyanothece sp. ATCC 51142]" 96.30 78 100.00 100.00 9.39e-48 REF WP_009546647 "MULTISPECIES: hypothetical protein [Cyanothece]" 96.30 78 100.00 100.00 9.39e-48 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DUF683_containing_polypeptide 'Cyanothece 51142' 43989 Eubacteria . Cyanothece 'Cyanothece sp. ATCC 51142' 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 $DUF683_containing_polypeptide 'recombinant technology' . Escherichia coli BL21(DE3) pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'more than one sample was made, but, the concentration of the protein was always similar (~1 mM)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 500 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' $DUF683_containing_polypeptide 1 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'more than one sample was made, but, the concentration of the protein was always similar (~1 mM)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 500 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' $DUF683_containing_polypeptide 1 mM '[U-100% 13C; U-100% 15N; 90% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 500 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' $DUF683_containing_polypeptide 0.1 mM [U-15N]-His stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 500 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' $DUF683_containing_polypeptide 0.1 mM [U-15N]-Leu stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 500 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' $DUF683_containing_polypeptide 0.1 mM [U-15N]-Lys stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 500 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' $DUF683_containing_polypeptide 0.1 mM [U-15N]-Glu stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 500 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' $DUF683_containing_polypeptide 0.1 mM [U-15N]-Val stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 95 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' 'peak picking' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_C(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_5 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_6 save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_7 save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 521 3 mM pH 7.2 0.1 pH pressure 1 . atm temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; Method of Wishart et al., 1995. Indirect methods. ; 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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Felix stop_ loop_ _Experiment_label '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(COCA)CB' '3D 1H-15N TOCSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_3 $sample_4 $sample_5 $sample_6 $sample_7 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Polypeptide 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 4 MET C C 176.2 0.2 1 2 1 4 MET CA C 55.3 0.2 1 3 1 4 MET CB C 32.2 0.2 1 4 2 5 THR H H 8.24 0.02 1 5 2 5 THR HA H 4.42 0.02 1 6 2 5 THR C C 174.5 0.2 1 7 2 5 THR CA C 61.9 0.2 1 8 2 5 THR CB C 69.8 0.2 1 9 2 5 THR N N 117.0 0.2 1 10 3 6 VAL H H 8.14 0.02 1 11 3 6 VAL HA H 4.19 0.02 1 12 3 6 VAL HB H 2.13 0.02 1 13 3 6 VAL HG1 H 1.00 0.02 2 14 3 6 VAL HG2 H 1.00 0.02 2 15 3 6 VAL C C 175.9 0.2 1 16 3 6 VAL CA C 61.6 0.2 1 17 3 6 VAL CB C 32.2 0.2 1 18 3 6 VAL CG1 C 20.5 0.2 2 19 3 6 VAL CG2 C 20.5 0.2 2 20 3 6 VAL N N 122.9 0.2 1 21 4 7 ALA H H 8.46 0.02 1 22 4 7 ALA HA H 4.46 0.02 1 23 4 7 ALA HB H 1.48 0.02 1 24 4 7 ALA C C 177.9 0.2 1 25 4 7 ALA CA C 52.5 0.2 1 26 4 7 ALA CB C 19.1 0.2 1 27 4 7 ALA N N 128.2 0.2 1 28 5 8 THR H H 8.13 0.02 1 29 5 8 THR HA H 4.39 0.02 1 30 5 8 THR C C 174.6 0.2 1 31 5 8 THR CA C 61.4 0.2 1 32 5 8 THR CB C 69.8 0.2 1 33 5 8 THR CG2 C 21.0 0.2 1 34 5 8 THR N N 113.1 0.2 1 35 6 9 ASP H H 8.34 0.02 1 36 6 9 ASP HA H 4.69 0.02 1 37 6 9 ASP HB2 H 2.75 0.02 2 38 6 9 ASP HB3 H 2.75 0.02 2 39 6 9 ASP C C 174.5 0.2 1 40 6 9 ASP CA C 54.4 0.2 1 41 6 9 ASP CB C 41.0 0.2 1 42 6 9 ASP N N 122.2 0.2 1 43 7 10 ASN H H 8.32 0.02 1 44 7 10 ASN HA H 5.09 0.02 1 45 7 10 ASN HB2 H 2.91 0.02 2 46 7 10 ASN HB3 H 2.75 0.02 2 47 7 10 ASN C C 174.5 0.2 1 48 7 10 ASN CA C 52.7 0.2 1 49 7 10 ASN CB C 38.5 0.2 1 50 7 10 ASN N N 118.4 0.2 1 51 8 11 ASN H H 8.24 0.02 1 52 8 11 ASN HA H 4.62 0.02 1 53 8 11 ASN HB2 H 2.72 0.02 2 54 8 11 ASN HB3 H 2.64 0.02 2 55 8 11 ASN CA C 51.1 0.2 1 56 8 11 ASN CB C 38.5 0.2 1 57 8 11 ASN N N 119.5 0.2 1 58 9 12 PRO C C 176.2 0.2 1 59 9 12 PRO CA C 62.1 0.2 1 60 9 12 PRO CB C 30.4 0.2 1 61 9 12 PRO CG C 26.0 0.2 1 62 10 13 THR H H 7.25 0.02 1 63 10 13 THR HA H 4.60 0.02 1 64 10 13 THR HB H 4.69 0.02 1 65 10 13 THR HG2 H 1.32 0.02 1 66 10 13 THR CA C 58.8 0.2 1 67 10 13 THR CB C 68.5 0.2 1 68 10 13 THR CG2 C 22.2 0.2 1 69 10 13 THR N N 111.5 0.2 1 70 11 14 PRO C C 179.8 0.2 1 71 11 14 PRO CA C 65.1 0.2 1 72 11 14 PRO CB C 31.0 0.2 1 73 12 15 GLU H H 8.83 0.02 1 74 12 15 GLU HA H 4.10 0.02 1 75 12 15 GLU C C 181.7 0.2 1 76 12 15 GLU CA C 59.8 0.2 1 77 12 15 GLU CB C 27.9 0.2 1 78 12 15 GLU CG C 36.6 0.2 1 79 12 15 GLU N N 118.9 0.2 1 80 13 16 ALA H H 7.99 0.02 1 81 13 16 ALA HA H 4.32 0.02 1 82 13 16 ALA HB H 1.54 0.02 1 83 13 16 ALA C C 177.3 0.2 1 84 13 16 ALA CA C 54.6 0.2 1 85 13 16 ALA CB C 17.9 0.2 1 86 13 16 ALA N N 124.2 0.2 1 87 14 17 VAL H H 8.13 0.02 1 88 14 17 VAL HA H 4.50 0.02 1 89 14 17 VAL C C 179.0 0.2 1 90 14 17 VAL CA C 66.8 0.2 1 91 14 17 VAL CB C 31.0 0.2 1 92 14 17 VAL N N 120.1 0.2 1 93 15 18 ALA H H 8.12 0.02 1 94 15 18 ALA HA H 4.66 0.02 1 95 15 18 ALA HB H 1.66 0.02 1 96 15 18 ALA C C 181.0 0.2 1 97 15 18 ALA CA C 55.1 0.2 1 98 15 18 ALA CB C 17.2 0.2 1 99 15 18 ALA N N 122.4 0.2 1 100 16 19 ASP H H 8.24 0.02 1 101 16 19 ASP HA H 4.50 0.02 1 102 16 19 ASP HB2 H 2.91 0.02 1 103 16 19 ASP HB3 H 2.77 0.02 1 104 16 19 ASP C C 178.7 0.2 1 105 16 19 ASP CA C 57.2 0.2 1 106 16 19 ASP CB C 41.0 0.2 1 107 16 19 ASP N N 119.1 0.2 1 108 17 20 LEU H H 8.15 0.02 1 109 17 20 LEU C C 178.7 0.2 1 110 17 20 LEU CA C 57.6 0.2 1 111 17 20 LEU CB C 46.0 0.2 1 112 17 20 LEU N N 123.1 0.2 1 113 18 21 LYS H H 8.72 0.02 1 114 18 21 LYS C C 179.6 0.2 1 115 18 21 LYS CA C 60.5 0.2 1 116 18 21 LYS CB C 31.6 0.2 1 117 18 21 LYS N N 119.5 0.2 1 118 19 22 LYS H H 7.74 0.02 1 119 19 22 LYS C C 179.5 0.2 1 120 19 22 LYS CA C 59.8 0.2 1 121 19 22 LYS CB C 31.6 0.2 1 122 19 22 LYS N N 119.5 0.2 1 123 20 23 LYS H H 7.98 0.02 1 124 20 23 LYS HA H 4.07 0.02 1 125 20 23 LYS HE2 H 3.02 0.02 2 126 20 23 LYS HE3 H 3.02 0.02 2 127 20 23 LYS C C 179.5 0.2 1 128 20 23 LYS CA C 59.5 0.2 1 129 20 23 LYS CB C 32.2 0.2 1 130 20 23 LYS N N 121.7 0.2 1 131 21 24 VAL H H 8.71 0.02 1 132 21 24 VAL C C 177.3 0.2 1 133 21 24 VAL CA C 66.8 0.2 1 134 21 24 VAL CB C 31.0 0.2 1 135 21 24 VAL N N 120.2 0.2 1 136 22 25 ARG H H 7.96 0.02 1 137 22 25 ARG C C 179.8 0.2 1 138 22 25 ARG CA C 59.8 0.2 1 139 22 25 ARG CB C 29.1 0.2 1 140 22 25 ARG N N 120.1 0.2 1 141 23 26 LYS C C 179.8 0.2 1 142 23 26 LYS CA C 59.0 0.2 1 143 23 26 LYS CB C 31.6 0.2 1 144 23 26 LYS N N 119.9 0.2 1 145 24 27 LEU H H 8.46 0.02 1 146 24 27 LEU C C 178.7 0.2 1 147 24 27 LEU CA C 57.2 0.2 1 148 24 27 LEU CB C 41.6 0.2 1 149 24 27 LEU CD1 C 24.1 0.2 2 150 24 27 LEU CD2 C 24.1 0.2 2 151 24 27 LEU N N 121.9 0.2 1 152 25 28 ASN H H 9.03 0.02 1 153 25 28 ASN CA C 56.5 0.2 1 154 25 28 ASN CB C 38.5 0.2 1 155 25 28 ASN N N 119.1 0.2 1 156 26 29 SER H H 7.73 0.02 1 157 26 29 SER C C 177.3 0.2 1 158 26 29 SER CA C 61.4 0.2 1 159 26 29 SER CB C 62.3 0.2 1 160 26 29 SER N N 115.7 0.2 1 161 27 30 LYS H H 7.72 0.02 1 162 27 30 LYS C C 178.7 0.2 1 163 27 30 LYS CA C 58.6 0.2 1 164 27 30 LYS CB C 31.6 0.2 1 165 27 30 LYS N N 124.0 0.2 1 166 28 31 ALA H H 8.97 0.02 1 167 28 31 ALA C C 179.2 0.2 1 168 28 31 ALA CA C 55.1 0.2 1 169 28 31 ALA CB C 16.6 0.2 1 170 28 31 ALA N N 123.2 0.2 1 171 29 32 GLY H H 7.92 0.02 1 172 29 32 GLY C C 176.8 0.2 1 173 29 32 GLY CA C 47.3 0.2 1 174 29 32 GLY N N 104.2 0.2 1 175 30 33 GLN H H 7.60 0.02 1 176 30 33 GLN C C 178.2 0.2 1 177 30 33 GLN CA C 58.8 0.2 1 178 30 33 GLN CB C 27.9 0.2 1 179 30 33 GLN N N 122.2 0.2 1 180 31 34 MET H H 8.37 0.02 1 181 31 34 MET C C 179.0 0.2 1 182 31 34 MET CA C 57.6 0.2 1 183 31 34 MET CB C 31.0 0.2 1 184 31 34 MET N N 119.0 0.2 1 185 32 35 LYS H H 8.75 0.02 1 186 32 35 LYS C C 177.9 0.2 1 187 32 35 LYS CA C 60.0 0.2 1 188 32 35 LYS CB C 31.6 0.2 1 189 32 35 LYS N N 120.4 0.2 1 190 33 36 MET H H 7.51 0.02 1 191 33 36 MET C C 178.4 0.2 1 192 33 36 MET CA C 58.1 0.2 1 193 33 36 MET CB C 31.0 0.2 1 194 33 36 MET N N 118.5 0.2 1 195 34 37 ASP H H 8.63 0.02 1 196 34 37 ASP C C 177.1 0.2 1 197 34 37 ASP CA C 57.4 0.2 1 198 34 37 ASP CB C 39.1 0.2 1 199 34 37 ASP N N 121.2 0.2 1 200 35 38 LEU H H 8.11 0.02 1 201 35 38 LEU N N 123.0 0.2 1 202 36 39 HIS H H 8.53 0.2 1 203 36 39 HIS N N 119.7 0.2 1 204 37 40 ASP H H 8.65 0.02 1 205 37 40 ASP C C 177.3 0.2 1 206 37 40 ASP CA C 54.1 0.2 1 207 37 40 ASP CB C 40.4 0.2 1 208 37 40 ASP N N 119.7 0.2 1 209 38 41 LEU H H 8.38 0.02 1 210 38 41 LEU C C 178.2 0.2 1 211 38 41 LEU CA C 52.7 0.2 1 212 38 41 LEU CB C 40.4 0.2 1 213 38 41 LEU N N 119.1 0.2 1 214 39 42 ALA H H 8.63 0.02 1 215 39 42 ALA C C 177.6 0.2 1 216 39 42 ALA CA C 54.7 0.2 1 217 39 42 ALA CB C 16.6 0.2 1 218 39 42 ALA N N 120.5 0.2 1 219 40 43 GLU H H 8.16 0.02 1 220 40 43 GLU C C 178.2 0.2 1 221 40 43 GLU CA C 58.2 0.2 1 222 40 43 GLU CB C 29.7 0.2 1 223 40 43 GLU N N 114.8 0.2 1 224 41 44 GLY H H 7.49 0.02 1 225 41 44 GLY C C 175.6 0.2 1 226 41 44 GLY CA C 45.5 0.2 1 227 41 44 GLY N N 103.5 0.2 1 228 42 45 LEU H H 7.11 0.02 1 229 42 45 LEU CA C 54.1 0.2 1 230 42 45 LEU CB C 39.1 0.2 1 231 42 45 LEU N N 121.0 0.2 1 232 43 46 PRO C C 175.9 0.2 1 233 43 46 PRO CA C 63.3 0.2 1 234 43 46 PRO CB C 34.7 0.2 1 235 44 47 THR H H 8.97 0.02 1 236 44 47 THR C C 174.8 0.2 1 237 44 47 THR CA C 65.6 0.2 1 238 44 47 THR CB C 67.9 0.2 1 239 44 47 THR CG2 C 21.7 0.2 1 240 44 47 THR N N 123.2 0.2 1 241 45 48 ASP H H 9.23 0.02 1 242 45 48 ASP CA C 56.0 0.2 1 243 45 48 ASP CB C 38.5 0.2 1 244 45 48 ASP N N 122.1 0.2 1 245 46 49 TYR H H 7.73 0.02 1 246 46 49 TYR C C 177.3 0.2 1 247 46 49 TYR CA C 60.5 0.2 1 248 46 49 TYR CB C 36.0 0.2 1 249 46 49 TYR N N 115.7 0.2 1 250 47 50 GLU H H 9.00 0.2 1 251 47 50 GLU C C 177.1 0.2 1 252 47 50 GLU CA C 58.6 0.2 1 253 47 50 GLU CB C 27.9 0.2 1 254 47 50 GLU CG C 36.0 0.2 1 255 47 50 GLU N N 120.9 0.2 1 256 48 51 ASN H H 7.98 0.02 1 257 48 51 ASN C C 176.7 0.2 1 258 48 51 ASN CA C 52.7 0.2 1 259 48 51 ASN CB C 38.5 0.2 1 260 48 51 ASN N N 116.7 0.2 1 261 49 52 LEU H H 7.77 0.02 1 262 49 52 LEU C C 177.4 0.2 1 263 49 52 LEU CA C 59.0 0.2 1 264 49 52 LEU CB C 43.5 0.2 1 265 49 52 LEU N N 123.4 0.2 1 266 50 53 VAL H H 8.88 0.02 1 267 50 53 VAL C C 177.6 0.2 1 268 50 53 VAL CA C 67.7 0.2 1 269 50 53 VAL CB C 30.4 0.2 1 270 50 53 VAL CG1 C 22.9 0.2 2 271 50 53 VAL CG2 C 21.0 0.2 2 272 50 53 VAL N N 119.7 0.2 1 273 51 54 GLU H H 8.82 0.02 1 274 51 54 GLU C C 179.3 0.2 1 275 51 54 GLU CA C 59.0 0.2 1 276 51 54 GLU CB C 28.5 0.2 1 277 51 54 GLU CG C 36.3 0.2 1 278 51 54 GLU N N 120.2 0.2 1 279 52 55 THR H H 7.65 0.02 1 280 52 55 THR C C 177.6 0.2 1 281 52 55 THR CA C 66.8 0.2 1 282 52 55 THR CB C 67.3 0.2 1 283 52 55 THR N N 114.5 0.2 1 284 53 56 ALA H H 8.80 0.02 1 285 53 56 ALA C C 178.5 0.2 1 286 53 56 ALA CA C 56.0 0.2 1 287 53 56 ALA CB C 18.5 0.2 1 288 53 56 ALA N N 127.6 0.2 1 289 54 57 GLU H H 9.27 0.02 1 290 54 57 GLU C C 179.2 0.2 1 291 54 57 GLU CA C 60.0 0.2 1 292 54 57 GLU CB C 29.1 0.2 1 293 54 57 GLU CG C 36.8 0.2 1 294 54 57 GLU N N 120.1 0.2 1 295 55 58 LYS H H 8.12 0.02 1 296 55 58 LYS C C 179.5 0.2 1 297 55 58 LYS CA C 59.0 0.2 1 298 55 58 LYS CB C 31.6 0.2 1 299 55 58 LYS N N 118.7 0.2 1 300 56 59 THR H H 8.02 0.02 1 301 56 59 THR C C 175.7 0.2 1 302 56 59 THR CA C 67.3 0.2 1 303 56 59 THR N N 117.0 0.2 1 304 57 60 TYR H H 9.13 0.02 1 305 57 60 TYR C C 177.0 0.2 1 306 57 60 TYR CA C 62.4 0.2 1 307 57 60 TYR CB C 37.9 0.2 1 308 57 60 TYR N N 123.5 0.2 1 309 58 61 GLU H H 8.23 0.2 1 310 58 61 GLU C C 179.8 0.2 1 311 58 61 GLU CA C 59.0 0.2 1 312 58 61 GLU CB C 29.1 0.2 1 313 58 61 GLU N N 116.6 0.2 1 314 59 62 ILE H H 7.43 0.02 1 315 59 62 ILE HA H 4.05 0.02 1 316 59 62 ILE HB H 1.97 0.02 1 317 59 62 ILE HD1 H 0.74 0.02 1 318 59 62 ILE HG12 H 1.55 0.02 2 319 59 62 ILE HG13 H 1.34 0.02 2 320 59 62 ILE HG2 H 0.87 0.02 1 321 59 62 ILE C C 177.0 0.2 1 322 59 62 ILE CA C 63.0 0.2 1 323 59 62 ILE CB C 36.6 0.2 1 324 59 62 ILE CD1 C 13.1 0.2 1 325 59 62 ILE CG1 C 29.4 0.2 1 326 59 62 ILE CG2 C 17.2 0.2 1 327 59 62 ILE N N 119.5 0.2 1 328 60 63 PHE H H 7.91 0.2 1 329 60 63 PHE C C 178.2 0.2 1 330 60 63 PHE CA C 63.7 0.2 1 331 60 63 PHE CB C 37.9 0.2 1 332 60 63 PHE N N 119.1 0.2 1 333 61 64 ARG H H 8.78 0.02 1 334 61 64 ARG C C 178.2 0.2 1 335 61 64 ARG CA C 58.6 0.2 1 336 61 64 ARG CB C 28.5 0.2 1 337 61 64 ARG N N 122.9 0.2 1 338 62 65 GLU H H 7.72 0.02 1 339 62 65 GLU C C 178.7 0.2 1 340 62 65 GLU CA C 59.0 0.2 1 341 62 65 GLU CB C 28.5 0.2 1 342 62 65 GLU N N 121.4 0.2 1 343 63 66 LEU H H 8.30 0.02 1 344 63 66 LEU C C 177.4 0.2 1 345 63 66 LEU CA C 57.9 0.2 1 346 63 66 LEU CB C 41.6 0.2 1 347 63 66 LEU CD1 C 22.9 0.2 2 348 63 66 LEU CD2 C 22.9 0.2 2 349 63 66 LEU CG C 24.3 0.2 1 350 63 66 LEU N N 119.5 0.2 1 351 64 67 ASP H H 7.89 0.02 1 352 64 67 ASP C C 178.5 0.2 1 353 64 67 ASP CA C 56.9 0.2 1 354 64 67 ASP CB C 41.6 0.2 1 355 64 67 ASP N N 118.2 0.2 1 356 65 68 GLN H H 7.81 0.02 1 357 65 68 GLN C C 177.4 0.2 1 358 65 68 GLN CA C 58.6 0.2 1 359 65 68 GLN CB C 27.9 0.2 1 360 65 68 GLN N N 115.9 0.2 1 361 66 69 LEU H H 8.59 0.02 1 362 66 69 LEU C C 178.7 0.2 1 363 66 69 LEU CA C 57.4 0.2 1 364 66 69 LEU CB C 41.0 0.2 1 365 66 69 LEU N N 120.7 0.2 1 366 67 70 LYS H H 8.72 0.02 1 367 67 70 LYS C C 179.8 0.2 1 368 67 70 LYS CA C 60.0 0.2 1 369 67 70 LYS CB C 31.6 0.2 1 370 67 70 LYS N N 119.5 0.2 1 371 68 71 LYS H H 7.90 0.02 1 372 68 71 LYS C C 179.0 0.2 1 373 68 71 LYS CA C 59.5 0.2 1 374 68 71 LYS CB C 31.0 0.2 1 375 68 71 LYS N N 119.9 0.2 1 376 69 72 LYS H H 7.48 0.02 1 377 69 72 LYS CA C 58.8 0.2 1 378 69 72 LYS CB C 31.0 0.2 1 379 69 72 LYS N N 120.6 0.2 1 380 70 73 LEU H H 8.62 0.02 1 381 70 73 LEU C C 174.2 0.2 1 382 70 73 LEU CA C 57.6 0.2 1 383 70 73 LEU CB C 40.4 0.2 1 384 70 73 LEU CD1 C 23.2 0.2 2 385 70 73 LEU CD2 C 23.2 0.2 2 386 70 73 LEU CG C 26.2 0.2 1 387 70 73 LEU N N 122.1 0.2 1 388 71 74 ASN H H 8.04 0.02 1 389 71 74 ASN C C 177.9 0.2 1 390 71 74 ASN CA C 56.2 0.2 1 391 71 74 ASN CB C 38.5 0.2 1 392 71 74 ASN N N 116.4 0.2 1 393 72 75 ILE H H 7.63 0.02 1 394 72 75 ILE HA H 3.99 0.02 1 395 72 75 ILE HB H 2.08 0.02 1 396 72 75 ILE HD1 H 0.94 0.02 1 397 72 75 ILE HG12 H 1.78 0.02 2 398 72 75 ILE HG13 H 1.28 0.02 2 399 72 75 ILE HG2 H 1.07 0.02 1 400 72 75 ILE C C 179.6 0.2 1 401 72 75 ILE CA C 64.2 0.2 1 402 72 75 ILE CB C 37.2 0.2 1 403 72 75 ILE CD1 C 12.3 0.2 1 404 72 75 ILE CG2 C 17.3 0.2 1 405 72 75 ILE N N 119.7 0.2 1 406 73 76 TRP H H 8.89 0.02 1 407 73 76 TRP HD1 H 7.53 0.02 1 408 73 76 TRP HE1 H 10.20 0.02 1 409 73 76 TRP HZ2 H 7.10 0.02 1 410 73 76 TRP C C 179.0 0.2 1 411 73 76 TRP CA C 59.0 0.2 1 412 73 76 TRP CB C 29.1 0.2 1 413 73 76 TRP N N 122.5 0.2 1 414 73 76 TRP NE1 N 128.0 0.2 1 415 74 77 GLU H H 9.18 0.02 1 416 74 77 GLU C C 179.2 0.2 1 417 74 77 GLU CA C 59.8 0.2 1 418 74 77 GLU CB C 29.1 0.2 1 419 74 77 GLU N N 118.5 0.2 1 420 75 78 GLU H H 7.84 0.02 1 421 75 78 GLU HA H 4.37 0.02 1 422 75 78 GLU C C 178.4 0.2 1 423 75 78 GLU CA C 58.1 0.2 1 424 75 78 GLU CB C 29.1 0.2 1 425 75 78 GLU CG C 36.1 0.2 1 426 75 78 GLU N N 118.6 0.2 1 427 76 79 THR H H 7.88 0.02 1 428 76 79 THR HA H 4.48 0.02 1 429 76 79 THR HB H 4.32 0.02 1 430 76 79 THR HG2 H 1.26 0.02 1 431 76 79 THR C C 175.3 0.2 1 432 76 79 THR CA C 63.7 0.2 1 433 76 79 THR CB C 69.1 0.2 1 434 76 79 THR CG2 C 21.0 0.2 1 435 76 79 THR N N 111.7 0.2 1 436 77 80 LEU H H 7.48 0.02 1 437 77 80 LEU HA H 4.39 0.02 1 438 77 80 LEU C C 176.3 0.2 1 439 77 80 LEU CA C 54.8 0.2 1 440 77 80 LEU CB C 41.6 0.2 1 441 77 80 LEU CD1 C 22.3 0.2 2 442 77 80 LEU CD2 C 22.3 0.2 2 443 77 80 LEU CG C 24.8 0.2 1 444 77 80 LEU N N 121.7 0.2 1 445 78 81 LYS H H 7.44 0.02 1 446 78 81 LYS HA H 4.14 0.02 1 447 78 81 LYS HB2 H 1.86 0.02 2 448 78 81 LYS HB3 H 1.86 0.02 2 449 78 81 LYS CA C 57.9 0.2 1 450 78 81 LYS CB C 32.9 0.2 1 451 78 81 LYS N N 126.4 0.2 1 stop_ save_