data_5621 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment for yoag_ecoli ; _BMRB_accession_number 5621 _BMRB_flat_file_name bmr5621.str _Entry_type original _Submission_date 2002-12-10 _Accession_date 2002-12-10 _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 Wu Bin . . 2 Pineda-Lucena Antonio . . 3 Yee Adelinda . . 4 John Cort . . 5 Kennedy Michael . . 6 Arrowsmith Cheryl . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 320 "13C chemical shifts" 180 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-12-27 original author . stop_ _Original_release_date 2002-12-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of hypothetical protein dimer encoded by the Yoag gene from Escherichia coli" ; _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Bin . . 2 Pineda-Lucena Antonio . . 3 Yee Adelinda . . 4 John Cort . . 5 Kennedy Michael . . 6 Arrowsmith Cheryl . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword Yoag_ecoli homodimer stop_ save_ ################################## # Molecular system description # ################################## save_system_yoag _Saveframe_category molecular_system _Mol_system_name yoag_ecoli _Abbreviation_common yoag _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'yoag subunit 1' $yoag 'yoag subunit 2' $yoag stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'yoag subunit 1' 1 'yoag subunit 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_yoag _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common yoag_ecoli _Abbreviation_common yoag _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; MGKATYTVTVTNNSNGVSVD YETETPMTLLVPEVAAEVIK DLVNTVRSYDTENEHDVCGW ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 LYS 4 ALA 5 THR 6 TYR 7 THR 8 VAL 9 THR 10 VAL 11 THR 12 ASN 13 ASN 14 SER 15 ASN 16 GLY 17 VAL 18 SER 19 VAL 20 ASP 21 TYR 22 GLU 23 THR 24 GLU 25 THR 26 PRO 27 MET 28 THR 29 LEU 30 LEU 31 VAL 32 PRO 33 GLU 34 VAL 35 ALA 36 ALA 37 GLU 38 VAL 39 ILE 40 LYS 41 ASP 42 LEU 43 VAL 44 ASN 45 THR 46 VAL 47 ARG 48 SER 49 TYR 50 ASP 51 THR 52 GLU 53 ASN 54 GLU 55 HIS 56 ASP 57 VAL 58 CYS 59 GLY 60 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1NEI "Solution Nmr Structure Of Protein Yoag From Escherichia Coli. Ontario Centre For Structural Proteomics Target Ec0264_1_60; Nort" 98.33 60 100.00 100.00 3.26e-33 DBJ BAB35928 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 100.00 60 100.00 100.00 3.75e-34 DBJ BAE76532 "hypothetical protein [Escherichia coli str. K-12 substr. W3110]" 100.00 60 100.00 100.00 3.75e-34 DBJ BAI55197 "conserved hypothetical protein [Escherichia coli SE15]" 100.00 60 100.00 100.00 3.75e-34 DBJ BAJ43596 "protein yoaG [Escherichia coli DH1]" 100.00 60 100.00 100.00 3.75e-34 DBJ BAL38720 "predicted protein [Escherichia coli str. K-12 substr. MDS42]" 100.00 60 100.00 100.00 3.75e-34 EMBL CAP76288 "Protein yoaG [Escherichia coli LF82]" 100.00 60 100.00 100.00 3.75e-34 EMBL CAQ32270 "predicted protein [Escherichia coli BL21(DE3)]" 100.00 60 100.00 100.00 3.75e-34 EMBL CAR03157 "conserved hypothetical protein [Escherichia coli S88]" 100.00 60 100.00 100.00 3.75e-34 EMBL CAR08194 "conserved hypothetical protein [Escherichia coli ED1a]" 100.00 60 100.00 100.00 3.75e-34 EMBL CAR13281 "conserved hypothetical protein [Escherichia coli UMN026]" 100.00 60 100.00 100.00 3.75e-34 GB AAC74866 "uncharacterized protein b1796 [Escherichia coli str. K-12 substr. MG1655]" 100.00 60 100.00 100.00 3.75e-34 GB AAG56785 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 100.00 60 100.00 100.00 3.75e-34 GB AAN80661 "Hypothetical protein yoaG [Escherichia coli CFT073]" 100.00 60 100.00 100.00 3.75e-34 GB AAZ88076 "conserved hypothetical protein [Shigella sonnei Ss046]" 100.00 60 100.00 100.00 3.75e-34 GB ABB61817 "conserved hypothetical protein [Shigella dysenteriae Sd197]" 100.00 60 100.00 100.00 3.75e-34 REF NP_288232 "hypothetical protein Z2838 [Escherichia coli O157:H7 str. EDL933]" 100.00 60 100.00 100.00 3.75e-34 REF NP_310532 "hypothetical protein ECs2505 [Escherichia coli O157:H7 str. Sakai]" 100.00 60 100.00 100.00 3.75e-34 REF NP_416310 "uncharacterized protein b1796 [Escherichia coli str. K-12 substr. MG1655]" 100.00 60 100.00 100.00 3.75e-34 REF NP_754096 "hypothetical protein c2202 [Escherichia coli CFT073]" 100.00 60 100.00 100.00 3.75e-34 REF WP_000513729 "hypothetical protein [Escherichia coli]" 100.00 60 98.33 100.00 4.61e-34 SP P64496 "RecName: Full=Protein YoaG [Escherichia coli K-12]" 100.00 60 100.00 100.00 3.75e-34 SP P64497 "RecName: Full=Protein YoaG [Escherichia coli CFT073]" 100.00 60 100.00 100.00 3.75e-34 SP P64498 "RecName: Full=Protein YoaG [Escherichia coli O157:H7]" 100.00 60 100.00 100.00 3.75e-34 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $yoag 'Escherichia coli' 562 Eubacteria . Escherichia coli 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 $yoag 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $yoag 1.0 mM '[U-13C; U-15N]' NaCl 450 mM . Na2PO4 25 mM . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Task assignment stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label . save_ save_13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CC(CO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH-TOCSY _Sample_label . save_ save_HCC(CO)NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCC(CO)NH-TOCSY _Sample_label . save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_15N-edited_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY' _Sample_label . save_ save_13C-edited_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCC(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 na temperature 298 1 K 'ionic strength' 0.45 . M 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 . . . 1.000000000 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 ; The yoag_ecoli is a symmetrical homodimer. The shifts provided are shifts of the monomer (subunit 1). ; loop_ _Experiment_label '15N HSQC' '13C HSQC' HNCO CBCA(CO)NH HNCACB CC(CO)NH-TOCSY HCC(CO)NH-TOCSY HCCH-TOCSY '15N-edited NOESY' '13C-edited NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'yoag 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 MET N N 121.3 0.5 1 2 . 1 MET H H 8.32 0.02 1 3 . 1 MET CA C 55.3 0.5 1 4 . 1 MET HA H 4.53 0.02 1 5 . 1 MET CB C 32.0 0.5 1 6 . 1 MET HB2 H 2.53 0.02 2 7 . 1 MET HB3 H 2.46 0.02 2 8 . 1 MET CG C 32.9 0.5 1 9 . 1 MET HG2 H 2.12 0.02 2 10 . 1 MET HG3 H 1.98 0.02 2 11 . 1 MET HE H 2.09 0.02 1 12 . 1 MET CE C 16.9 0.5 1 13 . 2 GLY N N 110.1 0.5 1 14 . 2 GLY H H 8.41 0.02 1 15 . 2 GLY CA C 45.4 0.5 1 16 . 2 GLY HA2 H 4.06 0.02 1 17 . 2 GLY HA3 H 4.06 0.02 1 18 . 3 LYS N N 120.9 0.5 1 19 . 3 LYS H H 7.90 0.02 1 20 . 3 LYS CA C 55.9 0.5 1 21 . 3 LYS HA H 4.41 0.02 1 22 . 3 LYS CB C 34.2 0.5 1 23 . 3 LYS HB2 H 1.80 0.02 2 24 . 3 LYS HB3 H 1.68 0.02 2 25 . 3 LYS CG C 24.5 0.5 1 26 . 3 LYS HG2 H 1.45 0.02 2 27 . 3 LYS HG3 H 1.39 0.02 2 28 . 3 LYS CD C 29.2 0.5 1 29 . 3 LYS HD2 H 1.66 0.02 1 30 . 3 LYS HD3 H 1.66 0.02 1 31 . 3 LYS CE C 41.9 0.5 1 32 . 3 LYS HE2 H 2.92 0.02 1 33 . 3 LYS HE3 H 2.92 0.02 1 34 . 4 ALA N N 126.1 0.5 1 35 . 4 ALA H H 8.39 0.02 1 36 . 4 ALA CA C 51.6 0.5 1 37 . 4 ALA HA H 4.62 0.02 1 38 . 4 ALA HB H 1.37 0.02 1 39 . 4 ALA CB C 17.8 0.5 1 40 . 5 THR N N 110.7 0.5 1 41 . 5 THR H H 8.06 0.02 1 42 . 5 THR CA C 59.6 0.5 1 43 . 5 THR HA H 5.02 0.02 1 44 . 5 THR CB C 72.1 0.5 1 45 . 5 THR HB H 4.26 0.02 1 46 . 5 THR HG2 H 1.08 0.02 1 47 . 5 THR CG2 C 22.2 0.5 1 48 . 6 TYR N N 119.5 0.5 1 49 . 6 TYR H H 8.86 0.02 1 50 . 6 TYR CA C 55.3 0.5 1 51 . 6 TYR HA H 5.92 0.02 1 52 . 6 TYR CB C 41.9 0.5 1 53 . 6 TYR HB2 H 2.93 0.02 2 54 . 6 TYR HB3 H 2.76 0.02 2 55 . 6 TYR HD1 H 6.96 0.02 1 56 . 6 TYR HD2 H 6.96 0.02 1 57 . 6 TYR HE1 H 6.68 0.02 1 58 . 6 TYR HE2 H 6.68 0.02 1 59 . 7 THR N N 116.3 0.5 1 60 . 7 THR H H 9.21 0.02 1 61 . 7 THR CA C 61.5 0.5 1 62 . 7 THR HA H 5.43 0.02 1 63 . 7 THR CB C 71.4 0.5 1 64 . 7 THR HB H 3.89 0.02 1 65 . 7 THR HG2 H 1.18 0.02 1 66 . 7 THR CG2 C 22.9 0.5 1 67 . 8 VAL N N 129.7 0.5 1 68 . 8 VAL H H 9.94 0.02 1 69 . 8 VAL CA C 60.9 0.5 1 70 . 8 VAL HA H 5.09 0.02 1 71 . 8 VAL CB C 33.7 0.5 1 72 . 8 VAL HB H 2.26 0.02 1 73 . 8 VAL HG1 H 1.15 0.02 2 74 . 8 VAL HG2 H 0.88 0.02 2 75 . 8 VAL CG1 C 21.4 0.5 1 76 . 8 VAL CG2 C 21.4 0.5 1 77 . 9 THR N N 124.7 0.5 1 78 . 9 THR H H 9.56 0.02 1 79 . 9 THR CA C 61.3 0.5 1 80 . 9 THR HA H 5.54 0.02 1 81 . 9 THR CB C 72.1 0.5 1 82 . 9 THR HB H 3.67 0.02 1 83 . 9 THR HG2 H 1.20 0.02 1 84 . 9 THR CG2 C 21.9 0.5 1 85 . 10 VAL N N 125.1 0.5 1 86 . 10 VAL H H 8.62 0.02 1 87 . 10 VAL CA C 61.5 0.5 1 88 . 10 VAL HA H 5.07 0.02 1 89 . 10 VAL CB C 33.9 0.5 1 90 . 10 VAL HB H 1.84 0.02 1 91 . 10 VAL HG1 H 1.10 0.02 2 92 . 10 VAL HG2 H 0.97 0.02 2 93 . 10 VAL CG1 C 23.6 0.5 1 94 . 10 VAL CG2 C 22.5 0.5 1 95 . 11 THR N N 122.8 0.5 1 96 . 11 THR H H 8.97 0.02 1 97 . 11 THR CA C 60.5 0.5 1 98 . 11 THR HA H 5.04 0.02 1 99 . 11 THR CB C 72.1 0.5 1 100 . 11 THR HB H 3.68 0.02 1 101 . 11 THR HG2 H 0.86 0.02 1 102 . 11 THR CG2 C 21.0 0.5 1 103 . 12 ASN N N 123.2 0.5 1 104 . 12 ASN H H 8.78 0.02 1 105 . 12 ASN CA C 51.2 0.5 1 106 . 12 ASN HA H 4.16 0.02 1 107 . 12 ASN CB C 37.6 0.5 1 108 . 12 ASN HB2 H 3.61 0.02 1 109 . 12 ASN HB3 H 3.61 0.02 1 110 . 12 ASN ND2 N 113.1 0.5 1 111 . 12 ASN HD21 H 7.70 0.02 2 112 . 12 ASN HD22 H 7.22 0.02 2 113 . 13 ASN N N 121.9 0.5 1 114 . 13 ASN H H 8.74 0.02 1 115 . 13 ASN CA C 55.9 0.5 1 116 . 13 ASN HA H 4.58 0.02 1 117 . 13 ASN CB C 38.5 0.5 1 118 . 13 ASN HB2 H 2.90 0.02 2 119 . 13 ASN HB3 H 2.78 0.02 2 120 . 13 ASN ND2 N 117.2 0.5 1 121 . 13 ASN HD21 H 7.83 0.02 2 122 . 13 ASN HD22 H 7.61 0.02 2 123 . 14 SER N N 115.8 0.5 1 124 . 14 SER H H 8.78 0.02 1 125 . 14 SER CA C 60.9 0.5 1 126 . 14 SER HA H 4.33 0.02 1 127 . 14 SER CB C 63.3 0.5 1 128 . 14 SER HB2 H 4.00 0.02 1 129 . 14 SER HB3 H 4.00 0.02 1 130 . 15 ASN N N 114.9 0.5 1 131 . 15 ASN H H 6.87 0.02 1 132 . 15 ASN CA C 52.0 0.5 1 133 . 15 ASN HA H 4.76 0.02 1 134 . 15 ASN CB C 39.3 0.5 1 135 . 15 ASN HB2 H 3.11 0.02 2 136 . 15 ASN HB3 H 2.72 0.02 2 137 . 15 ASN ND2 N 108.4 0.5 1 138 . 15 ASN HD21 H 7.31 0.02 2 139 . 15 ASN HD22 H 7.02 0.02 2 140 . 16 GLY N N 109.8 0.5 1 141 . 16 GLY H H 8.44 0.02 1 142 . 16 GLY CA C 45.8 0.5 1 143 . 16 GLY HA2 H 4.00 0.02 2 144 . 16 GLY HA3 H 3.58 0.02 2 145 . 17 VAL N N 123.6 0.5 1 146 . 17 VAL H H 7.91 0.02 1 147 . 17 VAL CA C 64.1 0.5 1 148 . 17 VAL HA H 3.67 0.02 1 149 . 17 VAL CB C 31.3 0.5 1 150 . 17 VAL HB H 1.89 0.02 1 151 . 17 VAL HG1 H 0.57 0.02 2 152 . 17 VAL HG2 H 0.65 0.02 2 153 . 17 VAL CG1 C 21.9 0.5 1 154 . 17 VAL CG2 C 21.4 0.5 1 155 . 18 SER N N 120.6 0.5 1 156 . 18 SER H H 8.04 0.02 1 157 . 18 SER CA C 56.4 0.5 1 158 . 18 SER HA H 5.70 0.02 1 159 . 18 SER CB C 66.7 0.5 1 160 . 18 SER HB2 H 3.51 0.02 2 161 . 18 SER HB3 H 3.36 0.02 2 162 . 19 VAL N N 121.4 0.5 1 163 . 19 VAL H H 8.45 0.02 1 164 . 19 VAL CA C 60.9 0.5 1 165 . 19 VAL HA H 4.52 0.02 1 166 . 19 VAL CB C 35.2 0.5 1 167 . 19 VAL HB H 2.00 0.02 1 168 . 19 VAL HG1 H 1.13 0.02 2 169 . 19 VAL HG2 H 1.03 0.02 2 170 . 19 VAL CG1 C 22.1 0.5 1 171 . 19 VAL CG2 C 21.9 0.5 1 172 . 20 ASP N N 122.4 0.5 1 173 . 20 ASP H H 8.18 0.02 1 174 . 20 ASP CA C 52.9 0.5 1 175 . 20 ASP HA H 5.79 0.02 1 176 . 20 ASP CB C 45.4 0.5 1 177 . 20 ASP HB2 H 2.64 0.02 2 178 . 20 ASP HB3 H 2.51 0.02 2 179 . 21 TYR N N 122.7 0.5 1 180 . 21 TYR H H 9.52 0.02 1 181 . 21 TYR CA C 57.5 0.5 1 182 . 21 TYR HA H 4.82 0.02 1 183 . 21 TYR CB C 42.6 0.5 1 184 . 21 TYR HB2 H 3.19 0.02 2 185 . 21 TYR HB3 H 2.86 0.02 2 186 . 21 TYR HD1 H 7.07 0.02 1 187 . 21 TYR HD2 H 7.07 0.02 1 188 . 21 TYR HE1 H 6.72 0.02 1 189 . 21 TYR HE2 H 6.72 0.02 1 190 . 22 GLU N N 129.7 0.5 1 191 . 22 GLU H H 8.24 0.02 1 192 . 22 GLU CA C 54.2 0.5 1 193 . 22 GLU HA H 5.30 0.02 1 194 . 22 GLU CB C 32.6 0.5 1 195 . 22 GLU HB2 H 1.84 0.02 2 196 . 22 GLU HB3 H 1.76 0.02 2 197 . 22 GLU CG C 36.1 0.5 1 198 . 22 GLU HG2 H 2.19 0.02 2 199 . 22 GLU HG3 H 2.01 0.02 2 200 . 23 THR N N 116.8 0.5 1 201 . 23 THR H H 8.96 0.02 1 202 . 23 THR CA C 58.3 0.5 1 203 . 23 THR HA H 4.88 0.02 1 204 . 23 THR CB C 69.5 0.5 1 205 . 23 THR HB H 4.03 0.02 1 206 . 23 THR HG2 H 1.16 0.02 1 207 . 23 THR CG2 C 18.8 0.5 1 208 . 24 GLU N N 126.2 0.5 1 209 . 24 GLU H H 8.96 0.02 1 210 . 24 GLU CA C 56.4 0.5 1 211 . 24 GLU HA H 4.73 0.02 1 212 . 24 GLU CB C 30.5 0.5 1 213 . 24 GLU HB2 H 2.26 0.02 2 214 . 24 GLU HB3 H 2.17 0.02 2 215 . 24 GLU CG C 36.5 0.5 1 216 . 24 GLU HG2 H 2.38 0.02 1 217 . 24 GLU HG3 H 2.38 0.02 1 218 . 25 THR N N 112.0 0.5 1 219 . 25 THR H H 8.79 0.02 1 220 . 25 THR CA C 57.0 0.5 1 221 . 25 THR HA H 4.93 0.02 1 222 . 25 THR CB C 69.1 0.5 1 223 . 25 THR HB H 4.37 0.02 1 224 . 25 THR HG2 H 1.19 0.02 1 225 . 25 THR CG2 C 21.0 0.5 1 226 . 26 PRO CD C 50.7 0.5 1 227 . 26 PRO CA C 64.6 0.5 1 228 . 26 PRO HA H 3.85 0.02 1 229 . 26 PRO CB C 31.3 0.5 1 230 . 26 PRO HB2 H 1.09 0.02 1 231 . 26 PRO HB3 H 1.09 0.02 1 232 . 26 PRO CG C 27.5 0.5 1 233 . 26 PRO HG2 H 1.48 0.02 2 234 . 26 PRO HG3 H 1.35 0.02 2 235 . 26 PRO HD2 H 3.65 0.02 2 236 . 26 PRO HD3 H 3.21 0.02 2 237 . 27 MET N N 114.0 0.5 1 238 . 27 MET H H 8.51 0.02 1 239 . 27 MET CA C 57.2 0.5 1 240 . 27 MET HA H 4.26 0.02 1 241 . 27 MET CB C 30.5 0.5 1 242 . 27 MET HB2 H 2.05 0.02 2 243 . 27 MET HB3 H 1.97 0.02 2 244 . 27 MET CG C 32.8 0.5 1 245 . 27 MET HG2 H 2.67 0.02 2 246 . 27 MET HG3 H 2.41 0.02 2 247 . 27 MET HE H 1.97 0.02 1 248 . 27 MET CE C 17.5 0.5 1 249 . 28 THR N N 113.5 0.5 1 250 . 28 THR H H 8.18 0.02 1 251 . 28 THR CA C 64.6 0.5 1 252 . 28 THR HA H 4.17 0.02 1 253 . 28 THR CB C 68.9 0.5 1 254 . 28 THR HB H 4.43 0.02 1 255 . 28 THR HG2 H 1.42 0.02 1 256 . 28 THR CG2 C 22.5 0.5 1 257 . 29 LEU N N 117.8 0.5 1 258 . 29 LEU H H 7.59 0.02 1 259 . 29 LEU CA C 55.9 0.5 1 260 . 29 LEU HA H 4.00 0.02 1 261 . 29 LEU CB C 40.8 0.5 1 262 . 29 LEU HB2 H 2.05 0.02 2 263 . 29 LEU HB3 H 1.48 0.02 2 264 . 29 LEU CG C 27.0 0.5 1 265 . 29 LEU HG H 1.89 0.02 1 266 . 29 LEU HD1 H 1.13 0.02 2 267 . 29 LEU HD2 H 0.91 0.02 2 268 . 29 LEU CD1 C 25.3 0.5 1 269 . 29 LEU CD2 C 25.5 0.5 1 270 . 30 LEU N N 113.2 0.5 1 271 . 30 LEU H H 7.14 0.02 1 272 . 30 LEU CA C 54.2 0.5 1 273 . 30 LEU HA H 4.23 0.02 1 274 . 30 LEU CB C 40.8 0.5 1 275 . 30 LEU HB2 H 1.89 0.02 2 276 . 30 LEU HB3 H 1.78 0.02 2 277 . 30 LEU CG C 27.7 0.5 1 278 . 30 LEU HG H 1.63 0.02 1 279 . 30 LEU HD1 H 1.04 0.02 2 280 . 30 LEU HD2 H 0.90 0.02 2 281 . 30 LEU CD1 C 25.5 0.5 1 282 . 30 LEU CD2 C 23.1 0.5 1 283 . 31 VAL N N 126.0 0.5 1 284 . 31 VAL H H 7.74 0.02 1 285 . 31 VAL CA C 60.2 0.5 1 286 . 31 VAL HA H 4.41 0.02 1 287 . 31 VAL CB C 31.4 0.5 1 288 . 31 VAL HB H 2.61 0.02 1 289 . 31 VAL HG1 H 1.18 0.02 2 290 . 31 VAL HG2 H 1.09 0.02 2 291 . 31 VAL CG1 C 21.4 0.5 1 292 . 31 VAL CG2 C 21.0 0.5 1 293 . 32 PRO CD C 51.0 0.5 1 294 . 32 PRO CA C 66.1 0.5 1 295 . 32 PRO HA H 4.21 0.02 1 296 . 32 PRO CB C 32.0 0.5 1 297 . 32 PRO HB2 H 2.30 0.02 2 298 . 32 PRO HB3 H 2.00 0.02 2 299 . 32 PRO CG C 27.3 0.5 1 300 . 32 PRO HG2 H 2.27 0.02 2 301 . 32 PRO HG3 H 2.15 0.02 2 302 . 32 PRO HD2 H 4.23 0.02 2 303 . 32 PRO HD3 H 4.00 0.02 2 304 . 33 GLU N N 114.4 0.5 1 305 . 33 GLU H H 9.10 0.02 1 306 . 33 GLU CA C 60.2 0.5 1 307 . 33 GLU HA H 4.08 0.02 1 308 . 33 GLU CB C 28.8 0.5 1 309 . 33 GLU HB2 H 2.06 0.02 1 310 . 33 GLU HB3 H 2.06 0.02 1 311 . 33 GLU CG C 36.9 0.5 1 312 . 33 GLU HG2 H 2.47 0.02 2 313 . 33 GLU HG3 H 2.35 0.02 2 314 . 34 VAL N N 121.5 0.5 1 315 . 34 VAL H H 7.37 0.02 1 316 . 34 VAL CA C 65.4 0.5 1 317 . 34 VAL HA H 3.80 0.02 1 318 . 34 VAL CB C 31.6 0.5 1 319 . 34 VAL HB H 2.60 0.02 1 320 . 34 VAL HG1 H 1.02 0.02 2 321 . 34 VAL HG2 H 0.81 0.02 2 322 . 34 VAL CG1 C 21.7 0.5 1 323 . 34 VAL CG2 C 20.6 0.5 1 324 . 35 ALA N N 120.5 0.5 1 325 . 35 ALA H H 7.85 0.02 1 326 . 35 ALA CA C 55.9 0.5 1 327 . 35 ALA HA H 3.70 0.02 1 328 . 35 ALA HB H 1.61 0.02 1 329 . 35 ALA CB C 18.8 0.5 1 330 . 36 ALA N N 114.4 0.5 1 331 . 36 ALA H H 8.41 0.02 1 332 . 36 ALA CA C 55.3 0.5 1 333 . 36 ALA HA H 3.92 0.02 1 334 . 36 ALA HB H 1.54 0.02 1 335 . 36 ALA CB C 19.0 0.5 1 336 . 37 GLU N N 119.1 0.5 1 337 . 37 GLU H H 7.34 0.02 1 338 . 37 GLU CA C 59.2 0.5 1 339 . 37 GLU HA H 4.03 0.02 1 340 . 37 GLU CB C 29.8 0.5 1 341 . 37 GLU HB2 H 2.20 0.02 1 342 . 37 GLU HB3 H 2.20 0.02 1 343 . 37 GLU CG C 36.1 0.5 1 344 . 37 GLU HG2 H 2.38 0.02 1 345 . 37 GLU HG3 H 2.38 0.02 1 346 . 38 VAL N N 119.5 0.5 1 347 . 38 VAL H H 8.30 0.02 1 348 . 38 VAL CA C 65.9 0.5 1 349 . 38 VAL HA H 3.50 0.02 1 350 . 38 VAL CB C 31.6 0.5 1 351 . 38 VAL HB H 1.84 0.02 1 352 . 38 VAL HG1 H 0.50 0.02 2 353 . 38 VAL HG2 H 0.35 0.02 2 354 . 38 VAL CG1 C 22.3 0.5 1 355 . 38 VAL CG2 C 20.1 0.5 1 356 . 39 ILE N N 117.1 0.5 1 357 . 39 ILE H H 7.92 0.02 1 358 . 39 ILE CA C 61.3 0.5 1 359 . 39 ILE HA H 3.82 0.02 1 360 . 39 ILE CB C 34.8 0.5 1 361 . 39 ILE HB H 2.17 0.02 1 362 . 39 ILE HG2 H 0.96 0.02 1 363 . 39 ILE CG2 C 19.3 0.5 1 364 . 39 ILE CG1 C 27.5 0.5 1 365 . 39 ILE HG12 H 1.80 0.02 2 366 . 39 ILE HG13 H 1.29 0.02 2 367 . 39 ILE HD1 H 0.75 0.02 1 368 . 39 ILE CD1 C 8.9 0.5 1 369 . 40 LYS N N 121.3 0.5 1 370 . 40 LYS H H 8.19 0.02 1 371 . 40 LYS CA C 60.2 0.5 1 372 . 40 LYS HA H 3.78 0.02 1 373 . 40 LYS CB C 31.6 0.5 1 374 . 40 LYS HB2 H 2.10 0.02 2 375 . 40 LYS HB3 H 1.99 0.02 2 376 . 40 LYS CG C 24.3 0.5 1 377 . 40 LYS HG2 H 1.51 0.02 2 378 . 40 LYS HG3 H 1.39 0.02 2 379 . 40 LYS CD C 29.4 0.5 1 380 . 40 LYS HD2 H 1.83 0.02 2 381 . 40 LYS HD3 H 1.74 0.02 2 382 . 40 LYS CE C 41.9 0.5 1 383 . 40 LYS HE2 H 3.02 0.02 1 384 . 40 LYS HE3 H 3.02 0.02 1 385 . 41 ASP N N 117.7 0.5 1 386 . 41 ASP H H 8.03 0.02 1 387 . 41 ASP CA C 57.6 0.5 1 388 . 41 ASP HA H 4.53 0.02 1 389 . 41 ASP CB C 40.6 0.5 1 390 . 41 ASP HB2 H 2.88 0.02 2 391 . 41 ASP HB3 H 2.76 0.02 2 392 . 42 LEU N N 120.5 0.5 1 393 . 42 LEU H H 8.30 0.02 1 394 . 42 LEU CA C 58.7 0.5 1 395 . 42 LEU HA H 4.12 0.02 1 396 . 42 LEU CB C 42.1 0.5 1 397 . 42 LEU HB2 H 2.04 0.02 2 398 . 42 LEU HB3 H 1.38 0.02 2 399 . 42 LEU CG C 26.4 0.5 1 400 . 42 LEU HG H 0.87 0.02 1 401 . 42 LEU HD1 H 1.10 0.02 2 402 . 42 LEU HD2 H 0.90 0.02 2 403 . 42 LEU CD1 C 23.8 0.5 1 404 . 42 LEU CD2 C 22.5 0.5 1 405 . 43 VAL N N 119.1 0.5 1 406 . 43 VAL H H 9.21 0.02 1 407 . 43 VAL CA C 67.4 0.5 1 408 . 43 VAL HA H 3.59 0.02 1 409 . 43 VAL CB C 31.3 0.5 1 410 . 43 VAL HB H 2.21 0.02 1 411 . 43 VAL HG1 H 1.12 0.02 2 412 . 43 VAL HG2 H 0.91 0.02 2 413 . 43 VAL CG1 C 25.5 0.5 1 414 . 43 VAL CG2 C 21.3 0.5 1 415 . 44 ASN N N 117.2 0.5 1 416 . 44 ASN H H 8.75 0.02 1 417 . 44 ASN CA C 56.1 0.5 1 418 . 44 ASN HA H 4.58 0.02 1 419 . 44 ASN CB C 37.2 0.5 1 420 . 44 ASN HB2 H 3.14 0.02 2 421 . 44 ASN HB3 H 2.78 0.02 2 422 . 44 ASN ND2 N 110.3 0.5 1 423 . 44 ASN HD21 H 7.62 0.02 2 424 . 44 ASN HD22 H 6.82 0.02 2 425 . 45 THR N N 118.6 0.5 1 426 . 45 THR H H 8.24 0.02 1 427 . 45 THR CA C 67.4 0.5 1 428 . 45 THR HA H 4.09 0.02 1 429 . 45 THR CB C 68.0 0.5 1 430 . 45 THR HB H 4.50 0.02 1 431 . 45 THR HG2 H 1.38 0.02 1 432 . 45 THR CG2 C 22.1 0.5 1 433 . 46 VAL N N 123.4 0.5 1 434 . 46 VAL H H 8.49 0.02 1 435 . 46 VAL CA C 67.1 0.5 1 436 . 46 VAL HA H 3.71 0.02 1 437 . 46 VAL CB C 31.8 0.5 1 438 . 46 VAL HB H 2.32 0.02 1 439 . 46 VAL HG1 H 1.01 0.02 2 440 . 46 VAL HG2 H 0.91 0.02 2 441 . 46 VAL CG1 C 24.2 0.5 1 442 . 46 VAL CG2 C 22.7 0.5 1 443 . 47 ARG N N 120.2 0.5 1 444 . 47 ARG H H 8.88 0.02 1 445 . 47 ARG CA C 58.5 0.5 1 446 . 47 ARG HA H 4.27 0.02 1 447 . 47 ARG CB C 30.1 0.5 1 448 . 47 ARG HB2 H 2.00 0.02 1 449 . 47 ARG HB3 H 2.00 0.02 1 450 . 47 ARG CG C 27.2 0.5 1 451 . 47 ARG HG2 H 1.86 0.02 1 452 . 47 ARG HG3 H 1.86 0.02 1 453 . 47 ARG CD C 43.8 0.5 1 454 . 47 ARG HD2 H 2.98 0.02 1 455 . 47 ARG HD3 H 2.98 0.02 1 456 . 48 SER N N 115.4 0.5 1 457 . 48 SER H H 7.75 0.02 1 458 . 48 SER CA C 60.4 0.5 1 459 . 48 SER HA H 4.40 0.02 1 460 . 48 SER CB C 63.3 0.5 1 461 . 48 SER HB2 H 4.04 0.02 1 462 . 48 SER HB3 H 4.04 0.02 1 463 . 49 TYR N N 121.0 0.5 1 464 . 49 TYR H H 7.67 0.02 1 465 . 49 TYR CA C 59.6 0.5 1 466 . 49 TYR HA H 4.43 0.02 1 467 . 49 TYR CB C 38.5 0.5 1 468 . 49 TYR HB2 H 3.22 0.02 2 469 . 49 TYR HB3 H 3.10 0.02 2 470 . 49 TYR HD1 H 7.27 0.02 1 471 . 49 TYR HD2 H 7.27 0.02 1 472 . 49 TYR HE1 H 6.77 0.02 1 473 . 49 TYR HE2 H 6.77 0.02 1 474 . 50 ASP N N 120.9 0.5 1 475 . 50 ASP H H 7.98 0.02 1 476 . 50 ASP CA C 54.9 0.5 1 477 . 50 ASP HA H 4.69 0.02 1 478 . 50 ASP CB C 41.3 0.5 1 479 . 50 ASP HB2 H 2.82 0.02 1 480 . 50 ASP HB3 H 2.82 0.02 1 481 . 51 THR N N 113.7 0.5 1 482 . 51 THR H H 8.14 0.02 1 483 . 51 THR CA C 62.0 0.5 1 484 . 51 THR HA H 4.41 0.02 1 485 . 51 THR CB C 69.9 0.5 1 486 . 51 THR HB H 4.36 0.02 1 487 . 51 THR HG2 H 1.29 0.02 1 488 . 51 THR CG2 C 21.7 0.5 1 489 . 52 GLU N N 122.3 0.5 1 490 . 52 GLU H H 8.47 0.02 1 491 . 52 GLU CA C 56.8 0.5 1 492 . 52 GLU HA H 4.34 0.02 1 493 . 52 GLU CB C 30.1 0.5 1 494 . 52 GLU HB2 H 2.13 0.02 2 495 . 52 GLU HB3 H 1.95 0.02 2 496 . 52 GLU CG C 33.9 0.5 1 497 . 52 GLU HG2 H 2.32 0.02 1 498 . 52 GLU HG3 H 2.32 0.02 1 499 . 53 ASN N N 119.1 0.5 1 500 . 53 ASN H H 8.39 0.02 1 501 . 53 ASN CA C 53.6 0.5 1 502 . 53 ASN HA H 4.74 0.02 1 503 . 53 ASN CB C 39.3 0.5 1 504 . 53 ASN HB2 H 2.86 0.02 2 505 . 53 ASN HB3 H 2.76 0.02 2 506 . 53 ASN ND2 N 113.5 0.5 1 507 . 53 ASN HD21 H 7.69 0.02 2 508 . 53 ASN HD22 H 6.98 0.02 2 509 . 54 GLU N N 121.1 0.5 1 510 . 54 GLU H H 8.48 0.02 1 511 . 54 GLU CA C 57.2 0.5 1 512 . 54 GLU HA H 4.27 0.02 1 513 . 54 GLU CB C 30.3 0.5 1 514 . 54 GLU HB2 H 2.01 0.02 2 515 . 54 GLU HB3 H 1.96 0.02 2 516 . 54 GLU CG C 36.1 0.5 1 517 . 54 GLU HG2 H 2.31 0.02 1 518 . 54 GLU HG3 H 2.31 0.02 1 519 . 55 HIS N N 119.2 0.5 1 520 . 55 HIS H H 8.25 0.02 1 521 . 55 HIS CA C 56.2 0.5 1 522 . 55 HIS HA H 4.66 0.02 1 523 . 55 HIS CB C 30.5 0.5 1 524 . 55 HIS HB2 H 3.10 0.02 1 525 . 55 HIS HB3 H 3.10 0.02 1 526 . 56 ASP N N 121.3 0.5 1 527 . 56 ASP H H 8.26 0.02 1 528 . 56 ASP CA C 54.4 0.5 1 529 . 56 ASP HA H 4.67 0.02 1 530 . 56 ASP CB C 41.1 0.5 1 531 . 56 ASP HB2 H 2.77 0.02 2 532 . 56 ASP HB3 H 2.67 0.02 2 533 . 57 VAL N N 119.8 0.5 1 534 . 57 VAL H H 8.09 0.02 1 535 . 57 VAL CA C 62.6 0.5 1 536 . 57 VAL HA H 4.10 0.02 1 537 . 57 VAL CB C 32.4 0.5 1 538 . 57 VAL HB H 2.15 0.02 1 539 . 57 VAL HG1 H 0.95 0.02 2 540 . 57 VAL HG2 H 0.96 0.02 2 541 . 57 VAL CG1 C 21.2 0.5 1 542 . 57 VAL CG2 C 20.3 0.5 1 543 . 58 CYS N N 121.8 0.5 1 544 . 58 CYS H H 8.43 0.02 1 545 . 58 CYS CA C 58.7 0.5 1 546 . 58 CYS HA H 4.45 0.02 1 547 . 58 CYS CB C 27.7 0.5 1 548 . 58 CYS HB2 H 2.88 0.02 1 549 . 58 CYS HB3 H 2.88 0.02 1 550 . 59 GLY N N 111.0 0.5 1 551 . 59 GLY H H 8.32 0.02 1 552 . 59 GLY CA C 45.4 0.5 1 553 . 59 GLY HA2 H 3.96 0.02 1 554 . 59 GLY HA3 H 3.96 0.02 1 555 . 60 TRP N N 121.1 0.5 1 556 . 60 TRP H H 8.09 0.02 1 557 . 60 TRP CA C 57.4 0.5 1 558 . 60 TRP HA H 4.65 0.02 1 559 . 60 TRP CB C 29.6 0.5 1 560 . 60 TRP HB2 H 3.38 0.02 2 561 . 60 TRP HB3 H 3.28 0.02 2 562 . 60 TRP NE1 N 129.3 0.5 1 563 . 60 TRP HD1 H 7.27 0.02 1 564 . 60 TRP HE1 H 10.14 0.02 1 stop_ save_