data_15079 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the ygdR protein from Escherichia coli. Northeast Structural Genomics target ER382A. ; _BMRB_accession_number 15079 _BMRB_flat_file_name bmr15079.str _Entry_type original _Submission_date 2006-12-15 _Accession_date 2006-12-15 _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 Rossi Paolo . . 2 Chen Chen X. . 3 Jiang Mei . . 4 Cunningham Kellie . . 5 Ma Li-Chung . . 6 Xiao Rong . . 7 Liu Jinfeng C. . 8 Baran Michael . . 9 Swapna G.V.T . . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 254 "13C chemical shifts" 188 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-25 update BMRB 'update entity name' 2007-04-11 update author 'corrected some ambiguity codes' 2007-02-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of the ygdR protein from Escherichia coli. Northeast Structural Genomics target ER382A.' _Citation_status 'in preparation' _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 Rossi Paolo . . 2 Chen Chen X. . 3 Jiang Mei . . 4 Cunningham Kellie . . 5 Ma Li-Chung . . 6 Xiao Rong . . 7 Liu Jinfeng . . 8 Baran Michael C. . 9 Swapna G.V.T. . . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . 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 Lipoprotein PSI-2 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ER382A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ER382A $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ER382A _Molecular_mass 7052.778 _Mol_thiol_state 'all free' loop_ _Biological_function 'hypothetical lipoprotein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; MSSDYVMATKDGRMILTDGK PEIDDDTGLVSYHDQQGNAM QINRDDVSQIIERLEHHHHH H ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 SER 4 ASP 5 TYR 6 VAL 7 MET 8 ALA 9 THR 10 LYS 11 ASP 12 GLY 13 ARG 14 MET 15 ILE 16 LEU 17 THR 18 ASP 19 GLY 20 LYS 21 PRO 22 GLU 23 ILE 24 ASP 25 ASP 26 ASP 27 THR 28 GLY 29 LEU 30 VAL 31 SER 32 TYR 33 HIS 34 ASP 35 GLN 36 GLN 37 GLY 38 ASN 39 ALA 40 MET 41 GLN 42 ILE 43 ASN 44 ARG 45 ASP 46 ASP 47 VAL 48 SER 49 GLN 50 ILE 51 ILE 52 GLU 53 ARG 54 LEU 55 GLU 56 HIS 57 HIS 58 HIS 59 HIS 60 HIS 61 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2JN0 "Solution Nmr Structure Of The Ygdr Protein From Escherichia Coli. Northeast Structural Genomics Target Er382a" 100.00 61 100.00 100.00 3.53e-35 DBJ BAB37113 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 85.25 72 100.00 100.00 1.12e-28 DBJ BAE76902 "hypothetical protein [Escherichia coli str. K12 substr. W3110]" 85.25 72 100.00 100.00 1.12e-28 DBJ BAG78614 "conserved hypothetical protein [Escherichia coli SE11]" 85.25 72 100.00 100.00 1.12e-28 DBJ BAI27097 "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" 85.25 72 100.00 100.00 1.12e-28 DBJ BAI32140 "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" 85.25 72 100.00 100.00 1.12e-28 EMBL CAP77290 "Uncharacterized lipoprotein ygdR [Escherichia coli LF82]" 85.25 72 100.00 100.00 1.12e-28 EMBL CAQ33159 "predicted protein [Escherichia coli BL21(DE3)]" 85.25 72 100.00 100.00 1.12e-28 EMBL CAQ90261 "conserved hypothetical protein [Escherichia fergusonii ATCC 35469]" 85.25 72 100.00 100.00 1.12e-28 EMBL CAQ99759 "conserved hypothetical protein [Escherichia coli IAI1]" 85.25 72 100.00 100.00 1.12e-28 EMBL CAR04368 "conserved hypothetical protein [Escherichia coli S88]" 85.25 72 100.00 100.00 1.12e-28 GB AAB40480 "ORF_o72 [Escherichia coli str. K-12 substr. MG1655]" 85.25 72 100.00 100.00 1.12e-28 GB AAC75872 "DUF903 family verified lipoprotein [Escherichia coli str. K-12 substr. MG1655]" 85.25 72 100.00 100.00 1.12e-28 GB AAG57945 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 85.25 72 100.00 100.00 1.12e-28 GB AAN44329 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 85.25 72 100.00 100.00 1.12e-28 GB AAN81873 "Hypothetical lipoprotein ygdR precursor [Escherichia coli CFT073]" 85.25 72 100.00 100.00 1.12e-28 REF NP_311717 "hypothetical protein ECs3690 [Escherichia coli O157:H7 str. Sakai]" 85.25 72 100.00 100.00 1.12e-28 REF NP_417310 "DUF903 family verified lipoprotein [Escherichia coli str. K-12 substr. MG1655]" 85.25 72 100.00 100.00 1.12e-28 REF NP_708622 "hypothetical protein SF2843 [Shigella flexneri 2a str. 301]" 85.25 72 100.00 100.00 1.12e-28 REF WP_000758652 "hypothetical protein [Escherichia coli]" 85.25 72 98.08 100.00 4.42e-28 REF WP_000758653 "hypothetical protein [Shigella flexneri]" 85.25 72 98.08 98.08 1.53e-27 SP P65294 "RecName: Full=Uncharacterized lipoprotein YgdR; Flags: Precursor" 85.25 72 100.00 100.00 1.12e-28 SP P65295 "RecName: Full=Uncharacterized lipoprotein YgdR; Flags: Precursor" 85.25 72 100.00 100.00 1.12e-28 SP P65296 "RecName: Full=Uncharacterized lipoprotein YgdR; Flags: Precursor" 85.25 72 100.00 100.00 1.12e-28 SP P65297 "RecName: Full=Uncharacterized lipoprotein YgdR; Flags: Precursor" 85.25 72 100.00 100.00 1.12e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'E. coli' 562 Bacteria . 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 _Details $entity 'recombinant technology' . Escherichia coli 'BL21(DE3)+ Magic' ER382A-21.2 ; C-tag=LEHHHHHHHH Monomer by light scattering ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'PST ID ER382A.007 NC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.17 mM '[U-100% 13C; U-100% 15N]' DTT 10 mM 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 0.1 M 'natural abundance' MES 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version 2.1.1 loop_ _Vendor _Address _Electronic_address 'Huang, Y-J.; Tejero, R.; Powers, R.; Montelione, G.T.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2005 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'structure anaylsis' stop_ _Details . save_ save_Sparky _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address 'Goddard, Kneller' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_molmol _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure visualization' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version 3.51 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_NIH-Xplor _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.11.2 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Dyana _Saveframe_category software _Name DYANA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_MOLPROBITY _Saveframe_category software _Name MolProbity _Version 3.01 loop_ _Vendor _Address _Electronic_address Richardson . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_QUEEN _Saveframe_category software _Name QUEEN _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Nabuurs, Spronk, Vriend, Vuister' . . stop_ loop_ _Task 'structure refinement' stop_ _Details . save_ save_Xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker biospin' . . stop_ loop_ _Task 'data collection' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Bhattacharya, Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $AutoStructure stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ER382A _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 5 5 TYR HD1 H 6.849 0.03 1 2 5 5 TYR HD2 H 6.849 0.03 1 3 5 5 TYR HE1 H 6.714 0.03 1 4 5 5 TYR HE2 H 6.714 0.03 1 5 5 5 TYR C C 175.311 0.3 1 6 5 5 TYR CA C 57.458 0.3 1 7 5 5 TYR CB C 42.374 0.3 1 8 5 5 TYR CD1 C 133.07 0.3 1 9 5 5 TYR CD2 C 133.07 0.3 1 10 5 5 TYR CE1 C 117.545 0.3 1 11 5 5 TYR CE2 C 117.545 0.3 1 12 6 6 VAL H H 9.127 0.03 1 13 6 6 VAL HA H 4.915 0.03 1 14 6 6 VAL HB H 1.858 0.03 1 15 6 6 VAL HG1 H 0.806 0.03 2 16 6 6 VAL HG2 H 0.801 0.03 2 17 6 6 VAL CA C 60.093 0.3 1 18 6 6 VAL CB C 35.880 0.3 1 19 6 6 VAL CG1 C 21.482 0.3 2 20 6 6 VAL CG2 C 21.453 0.3 2 21 6 6 VAL N N 119.626 0.3 1 22 7 7 MET H H 9.312 0.03 1 23 7 7 MET HA H 5.119 0.03 1 24 7 7 MET HB2 H 1.840 0.03 2 25 7 7 MET HB3 H 1.675 0.03 2 26 7 7 MET HG2 H 2.203 0.03 2 27 7 7 MET HG3 H 2.021 0.03 2 28 7 7 MET HE H 0.933 0.03 1 29 7 7 MET C C 173.751 0.3 1 30 7 7 MET CA C 54.336 0.3 1 31 7 7 MET CB C 35.576 0.3 1 32 7 7 MET CE C 15.448 0.3 1 33 7 7 MET N N 124.441 0.3 1 34 8 8 ALA H H 8.844 0.03 1 35 8 8 ALA HA H 5.524 0.03 1 36 8 8 ALA HB H 1.347 0.03 1 37 8 8 ALA C C 178.429 0.3 1 38 8 8 ALA CA C 50.240 0.3 1 39 8 8 ALA CB C 20.782 0.3 1 40 8 8 ALA N N 127.879 0.3 1 41 9 9 THR H H 9.020 0.03 1 42 9 9 THR HA H 5.069 0.03 1 43 9 9 THR HB H 4.799 0.03 1 44 9 9 THR HG2 H 1.018 0.03 1 45 9 9 THR C C 177.341 0.3 1 46 9 9 THR CA C 60.982 0.3 1 47 9 9 THR CB C 70.447 0.3 1 48 9 9 THR CG2 C 22.004 0.3 1 49 9 9 THR N N 114.315 0.3 1 50 10 10 LYS H H 8.683 0.03 1 51 10 10 LYS HA H 4.054 0.03 1 52 10 10 LYS HB2 H 1.885 0.03 2 53 10 10 LYS HB3 H 1.822 0.03 2 54 10 10 LYS HG2 H 1.309 0.03 2 55 10 10 LYS HG3 H 1.244 0.03 2 56 10 10 LYS HD2 H 1.699 0.03 2 57 10 10 LYS HD3 H 1.664 0.03 2 58 10 10 LYS HE2 H 2.851 0.03 2 59 10 10 LYS HE3 H 2.667 0.03 2 60 10 10 LYS C C 177.111 0.3 1 61 10 10 LYS CA C 59.357 0.3 1 62 10 10 LYS CB C 32.271 0.3 1 63 10 10 LYS CG C 26.162 0.3 1 64 10 10 LYS CD C 29.514 0.3 1 65 10 10 LYS CE C 42.249 0.3 1 66 10 10 LYS N N 122.355 0.3 1 67 11 11 ASP H H 8.251 0.03 1 68 11 11 ASP HA H 4.597 0.03 1 69 11 11 ASP HB2 H 3.037 0.03 2 70 11 11 ASP HB3 H 2.572 0.03 2 71 11 11 ASP C C 176.403 0.3 1 72 11 11 ASP CA C 53.154 0.3 1 73 11 11 ASP CB C 39.791 0.3 1 74 11 11 ASP N N 114.829 0.3 1 75 12 12 GLY H H 7.674 0.03 1 76 12 12 GLY HA2 H 4.166 0.03 2 77 12 12 GLY HA3 H 3.704 0.03 2 78 12 12 GLY C C 174.903 0.3 1 79 12 12 GLY CA C 46.075 0.3 1 80 12 12 GLY N N 106.800 0.3 1 81 13 13 ARG H H 7.684 0.03 1 82 13 13 ARG HA H 4.394 0.03 1 83 13 13 ARG HB2 H 2.104 0.03 2 84 13 13 ARG HB3 H 1.613 0.03 2 85 13 13 ARG HG2 H 1.594 0.03 2 86 13 13 ARG HG3 H 1.466 0.03 2 87 13 13 ARG HD2 H 3.252 0.03 2 88 13 13 ARG HD3 H 3.084 0.03 2 89 13 13 ARG HE H 6.767 0.03 1 90 13 13 ARG C C 175.725 0.3 1 91 13 13 ARG CA C 56.118 0.3 1 92 13 13 ARG CB C 31.644 0.3 1 93 13 13 ARG CG C 27.488 0.3 1 94 13 13 ARG CD C 43.633 0.3 1 95 13 13 ARG N N 119.957 0.3 1 96 13 13 ARG NE N 89.8 0.3 1 97 14 14 MET H H 8.389 0.03 1 98 14 14 MET HA H 5.175 0.03 1 99 14 14 MET HB2 H 1.993 0.03 2 100 14 14 MET HB3 H 1.585 0.03 2 101 14 14 MET HG2 H 2.604 0.03 2 102 14 14 MET HG3 H 2.381 0.03 2 103 14 14 MET HE H 1.965 0.03 1 104 14 14 MET C C 175.580 0.3 1 105 14 14 MET CA C 53.638 0.3 1 106 14 14 MET CB C 33.111 0.3 1 107 14 14 MET CG C 32.376 0.3 1 108 14 14 MET CE C 17.724 0.3 1 109 14 14 MET N N 120.980 0.3 1 110 15 15 ILE H H 9.304 0.03 1 111 15 15 ILE HA H 4.138 0.03 1 112 15 15 ILE HB H 1.555 0.03 1 113 15 15 ILE HG12 H 1.390 0.03 2 114 15 15 ILE HG13 H 0.968 0.03 2 115 15 15 ILE HG2 H 0.621 0.03 1 116 15 15 ILE HD1 H 0.624 0.03 1 117 15 15 ILE C C 174.831 0.3 1 118 15 15 ILE CA C 60.966 0.3 1 119 15 15 ILE CB C 40.400 0.3 1 120 15 15 ILE CG1 C 27.218 0.3 1 121 15 15 ILE CG2 C 17.239 0.3 1 122 15 15 ILE CD1 C 13.751 0.3 1 123 15 15 ILE N N 126.279 0.3 1 124 16 16 LEU H H 8.568 0.03 1 125 16 16 LEU HA H 4.764 0.03 1 126 16 16 LEU HB2 H 1.662 0.03 2 127 16 16 LEU HB3 H 1.661 0.03 2 128 16 16 LEU HG H 1.742 0.03 1 129 16 16 LEU HD1 H 0.939 0.03 1 130 16 16 LEU HD2 H 0.880 0.03 1 131 16 16 LEU CA C 55.487 0.3 1 132 16 16 LEU CB C 41.982 0.3 1 133 16 16 LEU CG C 28.074 0.3 1 134 16 16 LEU CD1 C 24.786 0.3 1 135 16 16 LEU CD2 C 24.473 0.3 1 136 16 16 LEU N N 130.0 0.3 1 137 17 17 THR H H 8.206 0.03 1 138 17 17 THR HA H 5.212 0.03 1 139 17 17 THR HB H 4.637 0.03 1 140 17 17 THR HG1 H 5.586 0.03 1 141 17 17 THR HG2 H 0.859 0.03 1 142 17 17 THR C C 174.038 0.3 1 143 17 17 THR CA C 60.391 0.3 1 144 17 17 THR CB C 70.128 0.3 1 145 17 17 THR CG2 C 21.892 0.3 1 146 17 17 THR N N 125.378 0.3 1 147 18 18 ASP H H 8.444 0.03 1 148 18 18 ASP HA H 5.041 0.03 1 149 18 18 ASP HB2 H 2.718 0.03 2 150 18 18 ASP HB3 H 2.481 0.03 2 151 18 18 ASP CA C 53.202 0.3 1 152 18 18 ASP CB C 41.610 0.3 1 153 18 18 ASP N N 122.074 0.3 1 154 19 19 GLY HA2 H 4.216 0.03 2 155 19 19 GLY HA3 H 3.917 0.03 2 156 19 19 GLY C C 172.903 0.3 1 157 19 19 GLY CA C 43.627 0.3 1 158 20 20 LYS H H 8.294 0.03 1 159 20 20 LYS CA C 54.863 0.3 1 160 20 20 LYS CB C 33.328 0.3 1 161 20 20 LYS N N 123.488 0.3 1 162 21 21 PRO HA H 4.554 0.03 1 163 21 21 PRO HB2 H 2.066 0.03 2 164 21 21 PRO HB3 H 1.525 0.03 2 165 21 21 PRO HG2 H 1.749 0.03 2 166 21 21 PRO HG3 H 1.739 0.03 2 167 21 21 PRO HD2 H 3.745 0.03 2 168 21 21 PRO HD3 H 2.989 0.03 2 169 21 21 PRO C C 174.885 0.3 1 170 21 21 PRO CA C 62.922 0.3 1 171 21 21 PRO CB C 33.223 0.3 1 172 21 21 PRO CG C 28.317 0.3 1 173 21 21 PRO CD C 50.599 0.3 1 174 22 22 GLU H H 8.758 0.03 1 175 22 22 GLU HA H 4.577 0.03 1 176 22 22 GLU HB2 H 2.008 0.03 2 177 22 22 GLU HB3 H 1.866 0.03 2 178 22 22 GLU HG2 H 2.247 0.03 2 179 22 22 GLU HG3 H 2.143 0.03 2 180 22 22 GLU C C 174.974 0.3 1 181 22 22 GLU CA C 55.008 0.3 1 182 22 22 GLU CB C 32.139 0.3 1 183 22 22 GLU CG C 35.868 0.3 1 184 22 22 GLU N N 121.885 0.3 1 185 23 23 ILE H H 8.875 0.03 1 186 23 23 ILE HA H 4.233 0.03 1 187 23 23 ILE HB H 1.789 0.03 1 188 23 23 ILE HG12 H 1.498 0.03 2 189 23 23 ILE HG13 H 0.889 0.03 2 190 23 23 ILE HG2 H 0.695 0.03 1 191 23 23 ILE HD1 H 0.793 0.03 1 192 23 23 ILE C C 174.986 0.3 1 193 23 23 ILE CA C 61.837 0.3 1 194 23 23 ILE CB C 39.254 0.3 1 195 23 23 ILE CG1 C 28.328 0.3 1 196 23 23 ILE CG2 C 17.670 0.3 1 197 23 23 ILE CD1 C 14.096 0.3 1 198 23 23 ILE N N 125.321 0.3 1 199 24 24 ASP H H 8.348 0.03 1 200 24 24 ASP HA H 4.913 0.03 1 201 24 24 ASP HB2 H 3.234 0.03 2 202 24 24 ASP HB3 H 2.475 0.03 2 203 24 24 ASP C C 176.338 0.3 1 204 24 24 ASP CA C 52.880 0.3 1 205 24 24 ASP CB C 42.424 0.3 1 206 24 24 ASP N N 128.520 0.3 1 207 25 25 ASP H H 8.953 0.03 1 208 25 25 ASP HA H 4.343 0.03 1 209 25 25 ASP HB2 H 2.647 0.03 2 210 25 25 ASP HB3 H 2.563 0.03 2 211 25 25 ASP C C 177.434 0.3 1 212 25 25 ASP CA C 56.888 0.3 1 213 25 25 ASP CB C 41.286 0.3 1 214 25 25 ASP N N 125.996 0.3 1 215 26 26 ASP H H 8.640 0.03 1 216 26 26 ASP HA H 4.566 0.03 1 217 26 26 ASP HB2 H 2.897 0.03 2 218 26 26 ASP HB3 H 2.718 0.03 2 219 26 26 ASP C C 178.040 0.3 1 220 26 26 ASP CA C 56.976 0.3 1 221 26 26 ASP CB C 41.164 0.3 1 222 26 26 ASP N N 118.710 0.3 1 223 27 27 THR H H 7.721 0.03 1 224 27 27 THR HA H 4.294 0.03 1 225 27 27 THR HB H 4.249 0.03 1 226 27 27 THR HG2 H 1.196 0.03 1 227 27 27 THR C C 176.771 0.3 1 228 27 27 THR CA C 61.921 0.3 1 229 27 27 THR CB C 70.390 0.3 1 230 27 27 THR CG2 C 21.561 0.3 1 231 27 27 THR N N 107.6 0.3 1 232 28 28 GLY H H 8.213 0.03 1 233 28 28 GLY HA2 H 4.096 0.03 2 234 28 28 GLY HA3 H 3.611 0.03 2 235 28 28 GLY C C 173.499 0.3 1 236 28 28 GLY CA C 46.366 0.3 1 237 28 28 GLY N N 110.590 0.3 1 238 29 29 LEU H H 7.684 0.03 1 239 29 29 LEU HA H 4.784 0.03 1 240 29 29 LEU HB2 H 1.716 0.03 2 241 29 29 LEU HB3 H 1.086 0.03 2 242 29 29 LEU HG H 1.448 0.03 1 243 29 29 LEU HD1 H 0.790 0.03 1 244 29 29 LEU HD2 H 0.753 0.03 1 245 29 29 LEU C C 176.049 0.3 1 246 29 29 LEU CA C 54.524 0.3 1 247 29 29 LEU CB C 44.832 0.3 1 248 29 29 LEU CG C 26.400 0.3 1 249 29 29 LEU CD1 C 24.728 0.3 1 250 29 29 LEU CD2 C 23.324 0.3 1 251 29 29 LEU N N 120.068 0.3 1 252 30 30 VAL H H 9.275 0.03 1 253 30 30 VAL HA H 4.737 0.03 1 254 30 30 VAL HB H 2.213 0.03 1 255 30 30 VAL HG1 H 0.755 0.03 1 256 30 30 VAL HG2 H 0.758 0.03 1 257 30 30 VAL C C 175.772 0.3 1 258 30 30 VAL CA C 61.100 0.3 1 259 30 30 VAL CB C 31.779 0.3 1 260 30 30 VAL CG1 C 21.537 0.3 1 261 30 30 VAL CG2 C 20.937 0.3 1 262 30 30 VAL N N 124.778 0.3 1 263 31 31 SER H H 9.242 0.03 1 264 31 31 SER HA H 5.312 0.03 1 265 31 31 SER HB2 H 3.959 0.03 2 266 31 31 SER HB3 H 3.833 0.03 2 267 31 31 SER C C 173.086 0.3 1 268 31 31 SER CA C 57.648 0.3 1 269 31 31 SER CB C 64.530 0.3 1 270 31 31 SER N N 123.288 0.3 1 271 32 32 TYR H H 8.692 0.03 1 272 32 32 TYR HA H 5.016 0.03 1 273 32 32 TYR HB2 H 2.959 0.03 2 274 32 32 TYR HB3 H 2.716 0.03 2 275 32 32 TYR HD1 H 6.629 0.03 1 276 32 32 TYR HD2 H 6.629 0.03 1 277 32 32 TYR HE1 H 6.281 0.03 1 278 32 32 TYR HE2 H 6.281 0.03 1 279 32 32 TYR C C 172.432 0.3 1 280 32 32 TYR CA C 55.730 0.3 1 281 32 32 TYR CB C 40.144 0.3 1 282 32 32 TYR CD1 C 133.831 0.3 1 283 32 32 TYR CD2 C 133.831 0.3 1 284 32 32 TYR CE1 C 117.376 0.3 1 285 32 32 TYR CE2 C 117.376 0.3 1 286 32 32 TYR N N 121.184 0.3 1 287 33 33 HIS H H 8.921 0.03 1 288 33 33 HIS HA H 5.475 0.03 1 289 33 33 HIS HB2 H 3.346 0.03 2 290 33 33 HIS HB3 H 2.957 0.03 2 291 33 33 HIS HD2 H 6.984 0.03 1 292 33 33 HIS C C 175.665 0.3 1 293 33 33 HIS CA C 54.225 0.3 1 294 33 33 HIS CB C 31.029 0.3 1 295 33 33 HIS CD2 C 118.966 0.3 1 296 33 33 HIS N N 117.826 0.3 1 297 34 34 ASP H H 8.505 0.03 1 298 34 34 ASP HA H 4.874 0.03 1 299 34 34 ASP HB2 H 3.697 0.03 2 300 34 34 ASP HB3 H 2.739 0.03 2 301 34 34 ASP C C 176.933 0.3 1 302 34 34 ASP CA C 52.764 0.3 1 303 34 34 ASP CB C 40.966 0.3 1 304 34 34 ASP N N 122.972 0.3 1 305 35 35 GLN H H 8.548 0.03 1 306 35 35 GLN HA H 4.100 0.03 1 307 35 35 GLN HB2 H 2.182 0.03 2 308 35 35 GLN HB3 H 2.078 0.03 2 309 35 35 GLN HG2 H 2.399 0.03 2 310 35 35 GLN HG3 H 2.326 0.03 2 311 35 35 GLN HE21 H 7.619 0.03 2 312 35 35 GLN HE22 H 6.968 0.03 2 313 35 35 GLN C C 176.908 0.3 1 314 35 35 GLN CA C 58.754 0.3 1 315 35 35 GLN CB C 28.649 0.3 1 316 35 35 GLN CG C 35.004 0.3 1 317 35 35 GLN N N 114.399 0.3 1 318 35 35 GLN NE2 N 113.422 0.3 1 319 36 36 GLN H H 8.008 0.03 1 320 36 36 GLN HA H 4.422 0.03 1 321 36 36 GLN HB2 H 2.313 0.03 2 322 36 36 GLN HB3 H 2.046 0.03 2 323 36 36 GLN HG2 H 2.394 0.03 2 324 36 36 GLN HG3 H 2.323 0.03 2 325 36 36 GLN HE21 H 7.563 0.03 2 326 36 36 GLN HE22 H 6.844 0.03 2 327 36 36 GLN C C 175.865 0.3 1 328 36 36 GLN CA C 55.983 0.3 1 329 36 36 GLN CB C 29.277 0.3 1 330 36 36 GLN CG C 35.088 0.3 1 331 36 36 GLN N N 117.484 0.3 1 332 36 36 GLN NE2 N 112.386 0.3 1 333 37 37 GLY H H 8.122 0.03 1 334 37 37 GLY HA2 H 4.234 0.03 2 335 37 37 GLY HA3 H 3.762 0.03 2 336 37 37 GLY C C 174.901 0.3 1 337 37 37 GLY CA C 45.476 0.3 1 338 37 37 GLY N N 108.368 0.3 1 339 38 38 ASN H H 8.818 0.03 1 340 38 38 ASN HA H 4.559 0.03 1 341 38 38 ASN HB2 H 2.784 0.03 2 342 38 38 ASN HB3 H 2.440 0.03 2 343 38 38 ASN HD21 H 8.840 0.03 2 344 38 38 ASN HD22 H 7.155 0.03 2 345 38 38 ASN C C 174.871 0.3 1 346 38 38 ASN CA C 53.644 0.3 1 347 38 38 ASN CB C 38.819 0.3 1 348 38 38 ASN N N 121.219 0.3 1 349 38 38 ASN ND2 N 120.061 0.3 1 350 39 39 ALA H H 8.696 0.03 1 351 39 39 ALA HA H 3.971 0.03 1 352 39 39 ALA HB H 1.206 0.03 1 353 39 39 ALA C C 176.345 0.3 1 354 39 39 ALA CA C 52.473 0.3 1 355 39 39 ALA CB C 18.223 0.3 1 356 39 39 ALA N N 126.575 0.3 1 357 40 40 MET H H 8.490 0.03 1 358 40 40 MET HA H 4.641 0.03 1 359 40 40 MET HB2 H 1.471 0.03 2 360 40 40 MET HB3 H 0.169 0.03 2 361 40 40 MET HG2 H 2.155 0.03 2 362 40 40 MET HG3 H 2.058 0.03 2 363 40 40 MET HE H 2.055 0.03 1 364 40 40 MET CA C 53.137 0.3 1 365 40 40 MET CB C 35.868 0.3 1 366 40 40 MET CG C 32.139 0.3 1 367 40 40 MET CE C 17.369 0.3 1 368 40 40 MET N N 123.533 0.3 1 369 41 41 GLN H H 8.180 0.03 1 370 41 41 GLN HA H 5.675 0.03 1 371 41 41 GLN HB2 H 1.865 0.03 2 372 41 41 GLN HB3 H 1.863 0.03 2 373 41 41 GLN HG2 H 2.296 0.03 2 374 41 41 GLN HG3 H 2.216 0.03 2 375 41 41 GLN HE21 H 7.355 0.03 2 376 41 41 GLN HE22 H 6.761 0.03 2 377 41 41 GLN C C 175.023 0.3 1 378 41 41 GLN CA C 54.506 0.3 1 379 41 41 GLN CB C 33.595 0.3 1 380 41 41 GLN CG C 34.315 0.3 1 381 41 41 GLN N N 116.554 0.3 1 382 41 41 GLN NE2 N 112.320 0.3 1 383 42 42 ILE H H 9.081 0.03 1 384 42 42 ILE HA H 4.632 0.03 1 385 42 42 ILE HB H 1.927 0.03 1 386 42 42 ILE HG12 H 1.768 0.03 2 387 42 42 ILE HG13 H 1.353 0.03 2 388 42 42 ILE HG2 H 0.715 0.03 1 389 42 42 ILE HD1 H 0.747 0.03 1 390 42 42 ILE C C 172.557 0.3 1 391 42 42 ILE CA C 59.994 0.3 1 392 42 42 ILE CB C 42.423 0.3 1 393 42 42 ILE CG1 C 28.013 0.3 1 394 42 42 ILE CG2 C 16.184 0.3 1 395 42 42 ILE CD1 C 14.268 0.3 1 396 42 42 ILE N N 121.235 0.3 1 397 43 43 ASN H H 8.833 0.03 1 398 43 43 ASN HA H 4.671 0.03 1 399 43 43 ASN HB2 H 2.875 0.03 2 400 43 43 ASN HB3 H 2.801 0.03 2 401 43 43 ASN HD21 H 7.744 0.03 2 402 43 43 ASN HD22 H 6.938 0.03 2 403 43 43 ASN C C 176.917 0.3 1 404 43 43 ASN CA C 54.732 0.3 1 405 43 43 ASN CB C 38.351 0.3 1 406 43 43 ASN N N 125.983 0.3 1 407 43 43 ASN ND2 N 112.728 0.3 1 408 44 44 ARG H H 9.012 0.03 1 409 44 44 ARG HA H 3.717 0.03 1 410 44 44 ARG HB2 H 1.667 0.03 2 411 44 44 ARG HB3 H 1.673 0.03 2 412 44 44 ARG HG2 H 1.795 0.03 1 413 44 44 ARG HG3 H 1.795 0.03 1 414 44 44 ARG HD2 H 3.067 0.03 2 415 44 44 ARG HD3 H 3.012 0.03 2 416 44 44 ARG HE H 6.767 0.03 1 417 44 44 ARG CA C 59.588 0.3 1 418 44 44 ARG CB C 29.543 0.3 1 419 44 44 ARG CG C 26.388 0.3 1 420 44 44 ARG CD C 43.682 0.3 1 421 44 44 ARG N N 126.736 0.3 1 422 44 44 ARG NE N 89.8 0.3 1 423 45 45 ASP H H 8.777 0.03 1 424 45 45 ASP HA H 4.375 0.03 1 425 45 45 ASP HB2 H 2.643 0.03 2 426 45 45 ASP HB3 H 2.465 0.03 2 427 45 45 ASP C C 176.180 0.3 1 428 45 45 ASP CA C 56.563 0.3 1 429 45 45 ASP CB C 40.550 0.3 1 430 45 45 ASP N N 116.496 0.3 1 431 46 46 ASP H H 7.742 0.03 1 432 46 46 ASP HA H 4.713 0.03 1 433 46 46 ASP HB2 H 2.899 0.03 2 434 46 46 ASP HB3 H 2.810 0.03 2 435 46 46 ASP CA C 55.141 0.3 1 436 46 46 ASP CB C 41.579 0.3 1 437 46 46 ASP N N 116.007 0.3 1 438 47 47 VAL H H 7.845 0.03 1 439 47 47 VAL HA H 3.865 0.03 1 440 47 47 VAL HB H 2.151 0.03 1 441 47 47 VAL HG1 H 0.814 0.03 1 442 47 47 VAL HG2 H 0.740 0.03 1 443 47 47 VAL CA C 63.683 0.3 1 444 47 47 VAL CB C 33.102 0.3 1 445 47 47 VAL CG1 C 22.985 0.3 1 446 47 47 VAL CG2 C 22.730 0.3 1 447 47 47 VAL N N 122.763 0.3 1 448 48 48 SER H H 9.168 0.03 1 449 48 48 SER HA H 4.674 0.03 1 450 48 48 SER HB2 H 3.643 0.03 2 451 48 48 SER HB3 H 3.566 0.03 2 452 48 48 SER CA C 58.815 0.3 1 453 48 48 SER CB C 64.396 0.3 1 454 48 48 SER N N 120.109 0.3 1 455 49 49 GLN H H 7.919 0.03 1 456 49 49 GLN N N 116.294 0.3 1 457 50 50 ILE HA H 4.573 0.03 1 458 50 50 ILE HG2 H 0.949 0.03 1 459 50 50 ILE HD1 H 0.748 0.03 1 460 50 50 ILE CA C 61.632 0.3 1 461 50 50 ILE CB C 39.408 0.3 1 462 50 50 ILE CG1 C 28.155 0.3 1 463 50 50 ILE CG2 C 17.962 0.3 1 464 50 50 ILE CD1 C 13.225 0.3 1 465 51 51 ILE HA H 4.483 0.03 1 466 51 51 ILE HB H 1.881 0.03 1 467 51 51 ILE HG12 H 1.378 0.03 2 468 51 51 ILE HG13 H 0.938 0.03 2 469 51 51 ILE HG2 H 0.680 0.03 1 470 51 51 ILE HD1 H 0.770 0.03 1 471 51 51 ILE CA C 61.433 0.3 1 472 51 51 ILE CB C 40.807 0.3 1 473 51 51 ILE CG1 C 28.362 0.3 1 474 51 51 ILE CG2 C 17.864 0.3 1 475 51 51 ILE CD1 C 14.209 0.3 1 476 52 52 GLU C C 176.891 0.3 1 477 53 53 ARG H H 8.450 0.03 1 478 53 53 ARG HA H 4.184 0.03 1 479 53 53 ARG CA C 56.22 0.3 1 480 53 53 ARG CB C 30.56 0.3 1 481 53 53 ARG N N 121.410 0.3 1 482 54 54 LEU HA H 4.205 0.03 1 483 54 54 LEU HB2 H 1.442 0.03 1 484 54 54 LEU HB3 H 1.442 0.03 1 485 54 54 LEU HG H 1.285 0.03 1 486 54 54 LEU HD1 H 0.702 0.03 2 487 54 54 LEU HD2 H 0.670 0.03 2 488 54 54 LEU CA C 56.072 0.3 1 489 54 54 LEU CB C 41.969 0.3 1 490 54 54 LEU CG C 29.060 0.3 1 491 54 54 LEU CD1 C 25.038 0.3 2 492 54 54 LEU CD2 C 23.652 0.3 2 stop_ save_