data_5390 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H,13C and 15N Chemical Shifts Assignments for the Oligomerization Domain of H-NS ; _BMRB_accession_number 5390 _BMRB_flat_file_name bmr5390.str _Entry_type original _Submission_date 2002-06-12 _Accession_date 2002-06-13 _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 Esposito D. . . 2 Petrovic A. . . 3 Harris R. . . 4 Shusuke O. . . 5 Eccleston J. . . 6 Mbabaali A. . . 7 Haq I. . . 8 Higgins C. F. . 9 Hinton J. C.D. . 10 Driscoll P. C. . 11 Ladbury J. E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 286 "13C chemical shifts" 193 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-02-25 original author . stop_ _Original_release_date 2003-02-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; H-NS Oligomerization Domain Structure Reveals the Mechanism for High Order Self-association of the Intact Protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22349943 _PubMed_ID 12460581 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Esposito D. . . 2 Petrovic A. . . 3 Harris R. . . 4 Ono S. . . 5 Eccleston J. F. . 6 Mbabaali A. . . 7 Haq I. . . 8 Higgins C. F. . 9 Hinton J. C.D. . 10 Driscoll P. C. . 11 Ladbury J. E. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 324 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 841 _Page_last 850 _Year 2002 _Details . loop_ _Keyword chromatin coiled-coil 'dna packaging' 'nucleoid assembly' stop_ save_ ################################## # Molecular system description # ################################## save_system_H-NS _Saveframe_category molecular_system _Mol_system_name 'DNA-binding Protein H-NS' _Abbreviation_common H-NS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'dna-binding protein h-ns, chain A' $H-NS 'dna-binding protein h-ns, chain B' $H-NS stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state homodimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'dna-binding protein h-ns, chain A' 1 'dna-binding protein h-ns, chain B' stop_ loop_ _Biological_function 'Oligomerization Domain' 'Bacterial Chromatin Structuring' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_H-NS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H-NS _Abbreviation_common H-NS _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; GSHMSEALKILNNIRTLRAQ ARESTLETLEEMLEKLEVVV NERREEESAAAAEVEERTRK L ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 SER 3 -2 HIS 4 -1 MET 5 1 SER 6 2 GLU 7 3 ALA 8 4 LEU 9 5 LYS 10 6 ILE 11 7 LEU 12 8 ASN 13 9 ASN 14 10 ILE 15 11 ARG 16 12 THR 17 13 LEU 18 14 ARG 19 15 ALA 20 16 GLN 21 17 ALA 22 18 ARG 23 19 GLU 24 20 SER 25 21 THR 26 22 LEU 27 23 GLU 28 24 THR 29 25 LEU 30 26 GLU 31 27 GLU 32 28 MET 33 29 LEU 34 30 GLU 35 31 LYS 36 32 LEU 37 33 GLU 38 34 VAL 39 35 VAL 40 36 VAL 41 37 ASN 42 38 GLU 43 39 ARG 44 40 ARG 45 41 GLU 46 42 GLU 47 43 GLU 48 44 SER 49 45 ALA 50 46 ALA 51 47 ALA 52 48 ALA 53 49 GLU 54 50 VAL 55 51 GLU 56 52 GLU 57 53 ARG 58 54 THR 59 55 ARG 60 56 LYS 61 57 LEU 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 BMRB 18814 H-NS 95.08 137 98.28 98.28 1.11e-14 BMRB 4802 H-NS(1-64) 93.44 64 100.00 100.00 3.08e-14 PDB 1LR1 "Solution Structure Of The Oligomerization Domain Of The Bacterial Chromatin-Structuring Protein H-Ns" 100.00 61 100.00 100.00 1.50e-30 PDB 1NI8 "H-Ns Dimerization Motif" 75.41 46 97.83 97.83 7.84e-19 PDB 3NR7 "Crystal Structure Of S. Typhimurium H-Ns 1-83" 100.00 86 100.00 100.00 1.46e-30 DBJ BAA36117 "global DNA-binding transcriptional dual regulator H-NS [Escherichia coli str. K-12 substr. W3110]" 95.08 137 98.28 98.28 1.11e-14 DBJ BAB35162 "DNA-binding protein H-NS [Escherichia coli O157:H7 str. Sakai]" 95.08 137 98.28 98.28 1.11e-14 DBJ BAG76811 "DNA-binding protein [Escherichia coli SE11]" 95.08 137 98.28 98.28 1.11e-14 DBJ BAI25048 "global DNA-binding transcriptional dual regulator H-NS [Escherichia coli O26:H11 str. 11368]" 95.08 137 98.28 98.28 1.04e-14 DBJ BAI30173 "global DNA-binding transcriptional dual regulator H-NS [Escherichia coli O103:H2 str. 12009]" 95.08 137 98.28 98.28 1.11e-14 EMBL CAA30530 "unnamed protein product [Escherichia coli]" 95.08 137 98.28 98.28 1.11e-14 EMBL CAA32549 "unnamed protein product [Salmonella enterica subsp. enterica serovar Typhimurium]" 95.08 137 98.28 98.28 1.60e-14 EMBL CAA40507 "DNA-binding protein OsmZ [H-NS(H1a)] [Escherichia coli]" 95.08 137 98.28 98.28 1.11e-14 EMBL CAA42565 "histone-like protein H-NS [Escherichia coli K-12]" 95.08 137 98.28 98.28 1.11e-14 EMBL CAA47322 "virR [Shigella flexneri]" 95.08 137 98.28 98.28 1.11e-14 GB AAB61148 "histone H1-like protein [Salmonella enterica subsp. enterica serovar Typhimurium]" 95.08 137 98.28 98.28 1.60e-14 GB AAC74319 "global DNA-binding transcriptional dual regulator H-NS [Escherichia coli str. K-12 substr. MG1655]" 95.08 137 98.28 98.28 1.11e-14 GB AAG56094 "DNA-binding protein HLP-II (HU, BH2, HD, NS); pleiotropic regulator [Escherichia coli O157:H7 str. EDL933]" 95.08 137 98.28 98.28 1.11e-14 GB AAL20669 "DNA-binding protein HLP-II [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 95.08 137 98.28 98.28 1.60e-14 GB AAN42850 "DNA-binding protein HLP-II (HU, BH2, HD, NS); pleiotropic regulator [Shigella flexneri 2a str. 301]" 95.08 137 98.28 98.28 1.11e-14 PIR AC0650 "DNA-binding protein (histone-like protein Hlp-II) [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 95.08 137 98.28 98.28 1.60e-14 PRF 1607341A "drdX gene" 95.08 137 98.28 98.28 1.11e-14 REF NP_287482 "global DNA-binding transcriptional dual regulator H-NS [Escherichia coli O157:H7 str. EDL933]" 95.08 137 98.28 98.28 1.11e-14 REF NP_309766 "global DNA-binding transcriptional dual regulator H-NS [Escherichia coli O157:H7 str. Sakai]" 95.08 137 98.28 98.28 1.11e-14 REF NP_415753 "global DNA-binding transcriptional dual regulator H-NS [Escherichia coli str. K-12 substr. MG1655]" 95.08 137 98.28 98.28 1.11e-14 REF NP_455749 "DNA-binding protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 95.08 137 98.28 98.28 1.60e-14 REF NP_460710 "DNA-binding protein H-NS [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 95.08 137 98.28 98.28 1.60e-14 SP P09120 "RecName: Full=DNA-binding protein H-NS; AltName: Full=Pathogenesis protein KcpA [Shigella flexneri]" 95.08 137 98.28 98.28 1.11e-14 SP P0A1S2 "RecName: Full=DNA-binding protein H-NS; AltName: Full=Histone-like protein HLP-II; AltName: Full=Protein B1; AltName: Full=Prot" 95.08 137 98.28 98.28 1.60e-14 SP P0A1S3 "RecName: Full=DNA-binding protein H-NS; AltName: Full=Histone-like protein HLP-II; AltName: Full=Protein B1; AltName: Full=Prot" 95.08 137 98.28 98.28 1.60e-14 SP P0ACF8 "RecName: Full=DNA-binding protein H-NS; AltName: Full=Histone-like protein HLP-II; AltName: Full=Protein B1; AltName: Full=Prot" 95.08 137 98.28 98.28 1.11e-14 SP P0ACF9 "RecName: Full=DNA-binding protein H-NS; AltName: Full=Histone-like protein HLP-II; AltName: Full=Protein B1; AltName: Full=Prot" 95.08 137 98.28 98.28 1.11e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $H-NS 'E. 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 $H-NS '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 $H-NS 1.5 mM [U-15N] NaCl 300 mM . 'potassium phosphate' 20 mM . EDTA 1 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $H-NS 1.5 mM '[U-13C; U-15N]' NaCl 300 mM . 'potassium phosphate' 20 mM . EDTA 1 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '14N,12C/15N,13C 1:1 mixed labelled chains.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $H-NS 1.0 mM '[U-13C; U-15N]' $H-NS 1.0 mM . NaCl 300 mM . 'potassium phosphate' 20 mM . EDTA 1 mM . stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Saveframe_category software _Name AZARA _Version 2.6 loop_ _Task processing stop_ _Details 'Boucher, W.' save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task 'data analysis' stop_ _Details 'Kraulis, P.' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure solution' refinement stop_ _Details 'Brunger, A.T.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_13C_F1-filtered_F3-edited_NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C F1-filtered F3-edited NOESY-HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C F1-filtered F3-edited NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 n/a temperature 298 1 K 'ionic strength' 300 . mM pressure 1 . atm 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 . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'dna-binding protein h-ns, chain A' _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 5 SER N N 116.95 0.05 1 2 1 5 SER H H 8.329 0.005 1 3 1 5 SER CA C 59.465 0.05 1 4 1 5 SER HA H 4.4 0.005 1 5 1 5 SER CB C 64.412 0.05 1 6 1 5 SER HB2 H 3.896 0.005 1 7 2 6 GLU N N 122.85 0.05 1 8 2 6 GLU H H 8.421 0.005 1 9 2 6 GLU CA C 58.379 0.05 1 10 2 6 GLU HA H 4.183 0.005 1 11 2 6 GLU CB C 30.339 0.05 1 12 2 6 GLU CG C 37.244 0.05 1 13 2 6 GLU HB2 H 2.059 0.005 1 14 2 6 GLU HG2 H 2.323 0.005 1 15 3 7 ALA N N 122.1 0.05 1 16 3 7 ALA H H 8.12 0.005 1 17 3 7 ALA CA C 55.604 0.05 1 18 3 7 ALA HA H 4.044 0.005 1 19 3 7 ALA CB C 19.11 0.05 1 20 3 7 ALA HB H 1.396 0.005 1 21 4 8 LEU N N 114.99 0.05 1 22 4 8 LEU H H 7.858 0.005 1 23 4 8 LEU CA C 57.315 0.05 1 24 4 8 LEU HA H 4.01 0.005 1 25 4 8 LEU CB C 41.946 0.05 1 26 4 8 LEU CG C 27.36 0.05 1 27 4 8 LEU HG H 1.649 0.005 1 28 4 8 LEU CD1 C 25.433 0.05 2 29 4 8 LEU HD1 H 0.785 0.005 2 30 4 8 LEU CD2 C 24.301 0.05 2 31 4 8 LEU HD2 H 0.712 0.005 2 32 4 8 LEU HB2 H 1.592 0.005 1 33 5 9 LYS N N 116.44 0.05 1 34 5 9 LYS H H 7.516 0.005 1 35 5 9 LYS CA C 59.145 0.05 1 36 5 9 LYS HA H 3.942 0.005 1 37 5 9 LYS CB C 32.664 0.05 1 38 5 9 LYS CG C 25.977 0.05 1 39 5 9 LYS HG2 H 1.575 0.005 2 40 5 9 LYS HG3 H 1.433 0.005 2 41 5 9 LYS CD C 30.064 0.05 1 42 5 9 LYS CE C 40.089 0.05 1 43 5 9 LYS HB2 H 1.913 0.005 1 44 5 9 LYS HD2 H 1.712 0.005 1 45 5 9 LYS HE2 H 2.952 0.005 1 46 6 10 ILE N N 118.44 0.05 1 47 6 10 ILE H H 7.641 0.005 1 48 6 10 ILE CA C 64.193 0.05 1 49 6 10 ILE HA H 3.879 0.005 1 50 6 10 ILE CB C 38.43 0.05 1 51 6 10 ILE HB H 1.929 0.005 1 52 6 10 ILE CG1 C 28.972 0.05 1 53 6 10 ILE HG12 H 1.564 0.005 2 54 6 10 ILE HG13 H 1.246 0.005 2 55 6 10 ILE CG2 C 18.036 0.05 1 56 6 10 ILE HG2 H 0.843 0.005 1 57 6 10 ILE CD1 C 14.306 0.05 1 58 6 10 ILE HD1 H 0.816 0.005 1 59 7 11 LEU N N 115.9 0.05 1 60 7 11 LEU H H 7.524 0.005 1 61 7 11 LEU CA C 56.371 0.05 1 62 7 11 LEU HA H 4.068 0.005 1 63 7 11 LEU CB C 41.925 0.05 1 64 7 11 LEU CD1 C 26.451 0.05 2 65 7 11 LEU HD1 H 0.842 0.005 2 66 7 11 LEU CD2 C 23.846 0.05 2 67 7 11 LEU HD2 H 0.743 0.005 2 68 7 11 LEU HB2 H 1.93 0.005 1 69 8 12 ASN N N 112.82 0.05 1 70 8 12 ASN H H 7.38 0.005 1 71 8 12 ASN CA C 52.292 0.05 1 72 8 12 ASN HA H 4.969 0.005 1 73 8 12 ASN CB C 39.001 0.05 1 74 8 12 ASN HB2 H 2.485 0.005 2 75 8 12 ASN HB3 H 2.962 0.005 2 76 8 12 ASN ND2 N 109.93 0.05 1 77 8 12 ASN HD21 H 7.424 0.005 2 78 8 12 ASN HD22 H 7.141 0.005 2 79 9 13 ASN N N 119.5 0.05 1 80 9 13 ASN H H 7.737 0.005 1 81 9 13 ASN CA C 52.982 0.05 1 82 9 13 ASN HA H 4.827 0.005 1 83 9 13 ASN CB C 40.555 0.05 1 84 9 13 ASN HB2 H 2.72 0.005 2 85 9 13 ASN HB3 H 2.992 0.005 2 86 9 13 ASN ND2 N 113.61 0.05 1 87 9 13 ASN HD21 H 7.694 0.005 2 88 9 13 ASN HD22 H 6.932 0.005 2 89 10 14 ILE N N 120.61 0.05 1 90 10 14 ILE H H 8.044 0.005 1 91 10 14 ILE CA C 64.544 0.05 1 92 10 14 ILE HA H 3.994 0.005 1 93 10 14 ILE CB C 39.553 0.05 1 94 10 14 ILE HB H 1.915 0.005 1 95 10 14 ILE CG1 C 30.761 0.05 1 96 10 14 ILE HG12 H 1.392 0.005 2 97 10 14 ILE HG13 H 1.437 0.005 2 98 10 14 ILE CG2 C 18.097 0.05 1 99 10 14 ILE HG2 H 0.992 0.005 1 100 10 14 ILE CD1 C 14.967 0.05 1 101 10 14 ILE HD1 H 0.986 0.005 1 102 11 15 ARG N N 121.49 0.05 1 103 11 15 ARG H H 7.942 0.005 1 104 11 15 ARG CA C 60.004 0.05 1 105 11 15 ARG HA H 4.131 0.005 1 106 11 15 ARG CB C 29.707 0.05 1 107 11 15 ARG CG C 28.207 0.05 1 108 11 15 ARG CD C 44.034 0.05 1 109 11 15 ARG HB2 H 1.975 0.005 1 110 11 15 ARG HG2 H 1.682 0.005 1 111 11 15 ARG HD2 H 3.268 0.005 1 112 12 16 THR N N 117.09 0.05 1 113 12 16 THR H H 7.752 0.005 1 114 12 16 THR CA C 66.039 0.05 1 115 12 16 THR HA H 4.065 0.005 1 116 12 16 THR CB C 69.069 0.05 1 117 12 16 THR HB H 4.243 0.005 1 118 12 16 THR CG2 C 23.29 0.05 1 119 12 16 THR HG2 H 1.267 0.005 1 120 13 17 LEU N N 123.59 0.05 1 121 13 17 LEU H H 8.665 0.005 1 122 13 17 LEU CA C 58.899 0.05 1 123 13 17 LEU HA H 3.944 0.005 1 124 13 17 LEU CB C 41.85 0.05 1 125 13 17 LEU CG C 27.079 0.05 1 126 13 17 LEU HG H 1.699 0.005 1 127 13 17 LEU CD1 C 24.291 0.05 2 128 13 17 LEU HD1 H 0.888 0.005 2 129 13 17 LEU CD2 C 24.335 0.05 2 130 13 17 LEU HD2 H 0.893 0.005 2 131 13 17 LEU HB2 H 2.028 0.005 1 132 14 18 ARG N N 117.41 0.05 1 133 14 18 ARG H H 8.585 0.005 1 134 14 18 ARG CA C 60.922 0.05 1 135 14 18 ARG HA H 3.798 0.005 1 136 14 18 ARG CB C 30.696 0.05 1 137 14 18 ARG HB2 H 1.962 0.005 2 138 14 18 ARG HB3 H 1.841 0.005 2 139 14 18 ARG CG C 28.533 0.05 1 140 14 18 ARG CD C 45.09 0.05 1 141 14 18 ARG HG2 H 1.654 0.005 1 142 14 18 ARG HD2 H 3.229 0.005 1 143 14 18 ARG NE N 109.51 0.05 1 144 14 18 ARG HE H 9.103 0.005 1 145 15 19 ALA N N 119.73 0.05 1 146 15 19 ALA H H 7.488 0.005 1 147 15 19 ALA CA C 55.666 0.05 1 148 15 19 ALA HA H 4.169 0.005 1 149 15 19 ALA CB C 18.803 0.05 1 150 15 19 ALA HB H 1.591 0.005 1 151 16 20 GLN N N 116.95 0.05 1 152 16 20 GLN H H 8.384 0.005 1 153 16 20 GLN CA C 55.7 0.05 1 154 16 20 GLN HA H 4.132 0.005 1 155 16 20 GLN CB C 29.4 0.05 1 156 16 20 GLN HB2 H 1.974 0.005 2 157 16 20 GLN HB3 H 2.204 0.005 2 158 16 20 GLN CG C 33.701 0.05 1 159 16 20 GLN HG2 H 2.424 0.005 2 160 16 20 GLN HG3 H 2.497 0.005 2 161 16 20 GLN NE2 N 111.32 0.05 1 162 16 20 GLN HE21 H 7.249 0.005 2 163 16 20 GLN HE22 H 6.782 0.005 2 164 17 21 ALA N N 122.24 0.05 1 165 17 21 ALA H H 8.891 0.005 1 166 17 21 ALA CA C 54.828 0.05 1 167 17 21 ALA HA H 3.967 0.005 1 168 17 21 ALA CB C 19.428 0.05 1 169 17 21 ALA HB H 1.415 0.005 1 170 18 22 ARG N N 117.14 0.05 1 171 18 22 ARG H H 7.443 0.005 1 172 18 22 ARG CA C 56.01 0.05 1 173 18 22 ARG HA H 4.062 0.005 1 174 18 22 ARG CB C 30.9 0.05 1 175 18 22 ARG CG C 27.101 0.05 1 176 18 22 ARG CD C 45.09 0.05 1 177 18 22 ARG HB2 H 2.022 0.005 1 178 18 22 ARG HG2 H 1.876 0.005 1 179 18 22 ARG HD2 H 3.279 0.005 1 180 18 22 ARG HE H 7.21 0.005 1 181 19 23 GLU N N 114.6 0.05 1 182 19 23 GLU H H 7.281 0.005 1 183 19 23 GLU CA C 56.602 0.05 1 184 19 23 GLU HA H 4.438 0.005 1 185 19 23 GLU CB C 29.9 0.05 1 186 19 23 GLU CG C 35.61 0.05 1 187 19 23 GLU HB2 H 1.996 0.005 1 188 19 23 GLU HG2 H 2.387 0.005 2 189 19 23 GLU HG3 H 2.314 0.005 2 190 20 24 SER N N 115.6 0.05 1 191 20 24 SER H H 7.626 0.005 1 192 20 24 SER CA C 58.232 0.05 1 193 20 24 SER HA H 4.942 0.005 1 194 20 24 SER CB C 66.228 0.05 1 195 20 24 SER HB2 H 3.711 0.005 2 196 20 24 SER HB3 H 3.865 0.005 2 197 21 25 THR N N 114.08 0.05 1 198 21 25 THR H H 8.709 0.005 1 199 21 25 THR CA C 62.161 0.05 1 200 21 25 THR HA H 4.364 0.005 1 201 21 25 THR CB C 70.202 0.05 1 202 21 25 THR HB H 4.347 0.005 1 203 21 25 THR CG2 C 24.368 0.05 1 204 21 25 THR HG2 H 1.271 0.005 1 205 22 26 LEU N N 123.47 0.05 1 206 22 26 LEU H H 9.094 0.005 1 207 22 26 LEU CA C 55.11 0.05 1 208 22 26 LEU HA H 4.048 0.005 1 209 22 26 LEU CB C 42.402 0.05 1 210 22 26 LEU HB2 H 1.883 0.005 1 211 22 26 LEU CD1 C 22.999 0.05 2 212 22 26 LEU HD1 H 0.896 0.005 2 213 22 26 LEU CD2 C 22.894 0.05 2 214 22 26 LEU HD2 H 0.817 0.005 2 215 23 27 GLU N N 117.21 0.05 1 216 23 27 GLU H H 8.749 0.005 1 217 23 27 GLU CA C 56.6 0.05 1 218 23 27 GLU HA H 4.092 0.005 1 219 23 27 GLU CB C 29.91 0.05 1 220 23 27 GLU CG C 35.59 0.05 1 221 23 27 GLU HB2 H 2.089 0.005 2 222 23 27 GLU HB3 H 1.957 0.005 2 223 23 27 GLU HG2 H 2.351 0.005 1 224 24 28 THR N N 116.99 0.05 1 225 24 28 THR H H 7.715 0.005 1 226 24 28 THR CA C 67.052 0.05 1 227 24 28 THR HA H 3.969 0.005 1 228 24 28 THR CB C 69.04 0.05 1 229 24 28 THR HB H 4.286 0.005 1 230 24 28 THR CG2 C 22.496 0.05 1 231 24 28 THR HG2 H 1.246 0.005 1 232 25 29 LEU N N 121.66 0.05 1 233 25 29 LEU H H 7.862 0.005 1 234 25 29 LEU CA C 58.767 0.05 1 235 25 29 LEU HA H 4.049 0.005 1 236 25 29 LEU CB C 42.86 0.05 1 237 25 29 LEU CD2 C 24.118 0.05 2 238 25 29 LEU HD2 H 0.954 0.005 2 239 25 29 LEU HD1 H 0.852 0.005 2 240 25 29 LEU CD1 C 24.31 0.05 2 241 25 29 LEU HB2 H 2.119 0.005 1 242 25 29 LEU CG C 28.17 0.05 1 243 25 29 LEU HG H 1.463 0.005 1 244 26 30 GLU N N 117.38 0.05 1 245 26 30 GLU H H 8.832 0.005 1 246 26 30 GLU CA C 60.042 0.05 1 247 26 30 GLU HA H 4.003 0.005 1 248 26 30 GLU CB C 30.142 0.05 1 249 26 30 GLU CG C 36.995 0.05 1 250 26 30 GLU HB2 H 2.158 0.005 1 251 26 30 GLU HG2 H 2.481 0.005 1 252 27 31 GLU N N 121.27 0.05 1 253 27 31 GLU H H 7.861 0.005 1 254 27 31 GLU CA C 59.808 0.05 1 255 27 31 GLU HA H 4.135 0.005 1 256 27 31 GLU CB C 30.263 0.05 1 257 27 31 GLU CG C 36.773 0.05 1 258 27 31 GLU HB2 H 2.114 0.005 1 259 27 31 GLU HG2 H 2.364 0.005 1 260 28 32 MET N N 120.38 0.05 1 261 28 32 MET H H 8.157 0.005 1 262 28 32 MET CA C 59.676 0.05 1 263 28 32 MET HA H 3.982 0.005 1 264 28 32 MET CB C 33.212 0.05 1 265 28 32 MET CG C 33.104 0.05 1 266 28 32 MET CE C 17.568 0.05 1 267 28 32 MET HE H 2.104 0.005 1 268 28 32 MET HB2 H 2.156 0.005 1 269 28 32 MET HG2 H 2.631 0.005 1 270 29 33 LEU N N 119.91 0.05 1 271 29 33 LEU H H 8.269 0.005 1 272 29 33 LEU CA C 58.954 0.05 1 273 29 33 LEU HA H 4.035 0.005 1 274 29 33 LEU CB C 41.665 0.05 1 275 29 33 LEU HB2 H 1.923 0.005 2 276 29 33 LEU HB3 H 2.038 0.005 2 277 29 33 LEU HG H 1.407 0.005 1 278 29 33 LEU CD1 C 26.958 0.05 2 279 29 33 LEU HD1 H 0.927 0.005 2 280 29 33 LEU CD2 C 27.401 0.05 2 281 29 33 LEU HD2 H 0.842 0.005 2 282 30 34 GLU N N 118.02 0.05 1 283 30 34 GLU H H 7.796 0.005 1 284 30 34 GLU CA C 60.06 0.05 1 285 30 34 GLU HA H 4.075 0.005 1 286 30 34 GLU CB C 30.007 0.05 1 287 30 34 GLU CG C 37.107 0.05 1 288 30 34 GLU HB2 H 2.196 0.005 1 289 30 34 GLU HG2 H 2.462 0.005 1 290 31 35 LYS N N 118.41 0.05 1 291 31 35 LYS H H 7.826 0.005 1 292 31 35 LYS CA C 56.2 0.05 1 293 31 35 LYS HA H 3.978 0.005 1 294 31 35 LYS CB C 33.101 0.05 1 295 31 35 LYS HB2 H 2.04 0.005 1 296 31 35 LYS CG C 24.71 0.05 1 297 31 35 LYS CD C 29.052 0.05 1 298 31 35 LYS CE C 41.93 0.05 1 299 31 35 LYS HG2 H 1.402 0.005 1 300 31 35 LYS HD2 H 1.634 0.005 1 301 31 35 LYS HE2 H 2.995 0.005 1 302 32 36 LEU N N 119.63 0.05 1 303 32 36 LEU H H 8.571 0.005 1 304 32 36 LEU CA C 55.1 0.05 1 305 32 36 LEU HA H 4.106 0.005 1 306 32 36 LEU CB C 42.4 0.05 1 307 32 36 LEU HB2 H 1.992 0.005 2 308 32 36 LEU HB3 H 2.176 0.005 2 309 32 36 LEU CD1 C 27.213 0.05 2 310 32 36 LEU HD1 H 0.91 0.005 2 311 32 36 LEU CD2 C 27.134 0.05 2 312 32 36 LEU HD2 H 0.854 0.005 2 313 32 36 LEU CG C 26.95 0.05 1 314 32 36 LEU HG H 1.651 0.005 1 315 33 37 GLU N N 119.08 0.05 1 316 33 37 GLU H H 8.631 0.005 1 317 33 37 GLU CA C 61.088 0.05 1 318 33 37 GLU HA H 3.797 0.005 1 319 33 37 GLU CB C 29.586 0.05 1 320 33 37 GLU CG C 37.156 0.05 1 321 33 37 GLU HG2 H 2.209 0.005 2 322 33 37 GLU HG3 H 2.155 0.005 2 323 33 37 GLU HB2 H 2.188 0.005 1 324 34 38 VAL N N 119.68 0.05 1 325 34 38 VAL H H 7.713 0.005 1 326 34 38 VAL CA C 67.304 0.05 1 327 34 38 VAL HA H 3.693 0.005 1 328 34 38 VAL CB C 31.986 0.05 1 329 34 38 VAL HB H 2.432 0.005 1 330 34 38 VAL CG1 C 23.562 0.05 2 331 34 38 VAL HG1 H 1.612 0.005 2 332 34 38 VAL CG2 C 21.734 0.05 2 333 34 38 VAL HG2 H 0.925 0.005 2 334 35 39 VAL N N 120 0.05 1 335 35 39 VAL H H 7.881 0.005 1 336 35 39 VAL CA C 62.2 0.05 1 337 35 39 VAL HA H 3.738 0.005 1 338 35 39 VAL CB C 32.912 0.05 1 339 35 39 VAL HB H 2.08 0.005 1 340 35 39 VAL CG1 C 24.269 0.05 2 341 35 39 VAL HG1 H 1.071 0.005 2 342 35 39 VAL CG2 C 21.916 0.05 2 343 35 39 VAL HG2 H 0.895 0.005 2 344 36 40 VAL N N 121.39 0.05 1 345 36 40 VAL H H 8.995 0.005 1 346 36 40 VAL CA C 68.339 0.05 1 347 36 40 VAL HA H 3.416 0.005 1 348 36 40 VAL CB C 31.545 0.05 1 349 36 40 VAL HB H 2.057 0.005 1 350 36 40 VAL CG1 C 21.95 0.05 2 351 36 40 VAL HG1 H 0.875 0.005 2 352 36 40 VAL CG2 C 25.203 0.05 2 353 36 40 VAL HG2 H 0.962 0.005 2 354 37 41 ASN N N 118.79 0.05 1 355 37 41 ASN H H 8.559 0.005 1 356 37 41 ASN CA C 57.532 0.05 1 357 37 41 ASN HA H 4.449 0.005 1 358 37 41 ASN CB C 38.543 0.05 1 359 37 41 ASN HB2 H 2.835 0.005 2 360 37 41 ASN HB3 H 3.017 0.005 2 361 37 41 ASN ND2 N 113.71 0.05 1 362 37 41 ASN HD21 H 7.586 0.005 2 363 37 41 ASN HD22 H 7.116 0.005 2 364 38 42 GLU N N 120.44 0.05 1 365 38 42 GLU H H 8.376 0.005 1 366 38 42 GLU CA C 60.63 0.05 1 367 38 42 GLU HA H 4.104 0.005 1 368 38 42 GLU CB C 29.565 0.05 1 369 38 42 GLU CG C 37.735 0.05 1 370 38 42 GLU HB2 H 2.015 0.005 1 371 38 42 GLU HG2 H 2.354 0.005 1 372 39 43 ARG N N 120.94 0.05 1 373 39 43 ARG H H 7.995 0.005 1 374 39 43 ARG CA C 57.377 0.05 1 375 39 43 ARG HA H 4.201 0.005 1 376 39 43 ARG CB C 31.459 0.05 1 377 39 43 ARG CG C 27.854 0.05 1 378 39 43 ARG CD C 44.424 0.05 1 379 39 43 ARG HB2 H 1.907 0.005 2 380 39 43 ARG HB3 H 1.985 0.005 2 381 39 43 ARG HG2 H 1.51 0.005 2 382 39 43 ARG HG3 H 1.428 0.005 2 383 39 43 ARG HD2 H 3.221 0.005 1 384 39 43 ARG HE H 8.111 0.05 1 385 40 44 ARG N N 120.96 0.05 1 386 40 44 ARG H H 8.934 0.005 1 387 40 44 ARG CA C 60.421 0.05 1 388 40 44 ARG HA H 3.968 0.005 1 389 40 44 ARG CB C 30.4 0.05 1 390 40 44 ARG HB2 H 1.852 0.005 2 391 40 44 ARG HB3 H 1.805 0.005 2 392 40 44 ARG CG C 27.449 0.05 1 393 40 44 ARG CD C 43.194 0.05 1 394 40 44 ARG HG2 H 1.573 0.005 1 395 40 44 ARG HD2 H 2.983 0.005 1 396 40 44 ARG HE H 8.268 0.005 1 397 41 45 GLU N N 119.27 0.05 1 398 41 45 GLU H H 7.956 0.005 1 399 41 45 GLU CA C 59.905 0.05 1 400 41 45 GLU HA H 4.108 0.005 1 401 41 45 GLU CB C 30.024 0.05 1 402 41 45 GLU CG C 36.787 0.05 1 403 41 45 GLU HG2 H 2.436 0.005 2 404 41 45 GLU HG3 H 2.324 0.005 2 405 41 45 GLU HB2 H 2.166 0.005 1 406 42 46 GLU N N 120.88 0.05 1 407 42 46 GLU H H 8.121 0.005 1 408 42 46 GLU CA C 59.792 0.05 1 409 42 46 GLU HA H 4.127 0.005 1 410 42 46 GLU CB C 30.624 0.05 1 411 42 46 GLU CG C 36.799 0.05 1 412 42 46 GLU HB2 H 2.269 0.005 1 413 42 46 GLU HG2 H 2.477 0.005 1 414 43 47 GLU N N 118.49 0.05 1 415 43 47 GLU H H 8.347 0.005 1 416 43 47 GLU CA C 59.072 0.05 1 417 43 47 GLU HA H 4.272 0.005 1 418 43 47 GLU CB C 29.92 0.05 1 419 43 47 GLU HB2 H 2.025 0.005 1 420 43 47 GLU CG C 36.742 0.05 1 421 43 47 GLU HG2 H 2.347 0.005 2 422 43 47 GLU HG3 H 2.416 0.005 2 423 44 48 SER N N 115.79 0.05 1 424 44 48 SER H H 8.076 0.005 1 425 44 48 SER CA C 60.809 0.05 1 426 44 48 SER HA H 4.378 0.005 1 427 44 48 SER CB C 63.748 0.05 1 428 44 48 SER HB2 H 4.026 0.005 1 429 45 49 ALA N N 125.12 0.05 1 430 45 49 ALA H H 8.061 0.005 1 431 45 49 ALA CA C 54.236 0.05 1 432 45 49 ALA HA H 4.301 0.005 1 433 45 49 ALA CB C 19.176 0.05 1 434 45 49 ALA HB H 1.507 0.005 1 435 46 50 ALA N N 121.88 0.05 1 436 46 50 ALA H H 7.964 0.005 1 437 46 50 ALA CA C 54.168 0.05 1 438 46 50 ALA HA H 4.284 0.005 1 439 46 50 ALA CB C 19.404 0.05 1 440 46 50 ALA HB H 1.493 0.005 1 441 47 51 ALA N N 122.07 0.05 1 442 47 51 ALA H H 7.976 0.005 1 443 47 51 ALA CA C 53.912 0.05 1 444 47 51 ALA HA H 4.288 0.005 1 445 47 51 ALA CB C 19.39 0.05 1 446 47 51 ALA HB H 1.482 0.005 1 447 48 52 ALA N N 122.17 0.05 1 448 48 52 ALA H H 7.975 0.005 1 449 48 52 ALA CA C 54.165 0.05 1 450 48 52 ALA HA H 4.29 0.005 1 451 48 52 ALA CB C 19.413 0.05 1 452 48 52 ALA HB H 1.485 0.005 1 453 49 53 GLU N N 119.57 0.05 1 454 49 53 GLU H H 8.079 0.005 1 455 49 53 GLU CA C 58.017 0.05 1 456 49 53 GLU HA H 4.265 0.005 1 457 49 53 GLU CB C 30.367 0.05 1 458 49 53 GLU CG C 36.841 0.05 1 459 49 53 GLU HB2 H 2.081 0.005 1 460 49 53 GLU HG2 H 2.333 0.005 1 461 50 54 VAL N N 120.09 0.05 1 462 50 54 VAL H H 7.931 0.005 1 463 50 54 VAL CA C 63.691 0.05 1 464 50 54 VAL HA H 3.996 0.005 1 465 50 54 VAL CB C 33.111 0.05 1 466 50 54 VAL HB H 2.158 0.005 1 467 50 54 VAL CG1 C 21.713 0.05 2 468 50 54 VAL HG1 H 1.008 0.005 2 469 50 54 VAL CG2 C 21.711 0.05 2 470 50 54 VAL HG2 H 0.986 0.005 2 471 51 55 GLU N N 123.45 0.05 1 472 51 55 GLU H H 8.279 0.005 1 473 51 55 GLU CA C 58.386 0.05 1 474 51 55 GLU HA H 4.223 0.005 1 475 51 55 GLU CB C 30.545 0.05 1 476 51 55 GLU CG C 36.773 0.05 1 477 51 55 GLU HB2 H 2.047 0.005 1 478 51 55 GLU HG2 H 2.294 0.005 1 479 52 56 GLU N N 121.54 0.05 1 480 52 56 GLU H H 8.345 0.005 1 481 52 56 GLU CA C 58.186 0.05 1 482 52 56 GLU HA H 4.213 0.005 1 483 52 56 GLU CB C 30.546 0.05 1 484 52 56 GLU CG C 36.776 0.05 1 485 52 56 GLU HB2 H 2.064 0.005 1 486 52 56 GLU HG2 H 2.305 0.005 1 487 53 57 ARG N N 120.63 0.05 1 488 53 57 ARG H H 8.245 0.005 1 489 53 57 ARG CA C 57.423 0.05 1 490 53 57 ARG HA H 4.342 0.005 1 491 53 57 ARG CB C 31.105 0.05 1 492 53 57 ARG CG C 27.87 0.05 1 493 53 57 ARG CD C 43.515 0.05 1 494 53 57 ARG HB2 H 1.895 0.005 1 495 53 57 ARG HG2 H 1.699 0.005 1 496 53 57 ARG HD2 H 3.229 0.005 1 497 53 57 ARG HE H 8.235 0.005 1 498 54 58 THR N N 113.84 0.05 1 499 54 58 THR H H 8.053 0.005 1 500 54 58 THR CA C 62.739 0.05 1 501 54 58 THR HA H 4.305 0.005 1 502 54 58 THR CB C 70.174 0.05 1 503 54 58 THR HB H 4.268 0.005 1 504 54 58 THR CG2 C 22.25 0.05 1 505 54 58 THR HG2 H 1.245 0.005 1 506 55 59 ARG N N 123.51 0.05 1 507 55 59 ARG H H 8.101 0.005 1 508 55 59 ARG CA C 56.995 0.05 1 509 55 59 ARG HA H 4.342 0.005 1 510 55 59 ARG CB C 31.283 0.05 1 511 55 59 ARG CG C 27.683 0.05 1 512 55 59 ARG CD C 43.943 0.05 1 513 55 59 ARG HB2 H 1.858 0.005 1 514 55 59 ARG HG2 H 1.672 0.005 1 515 55 59 ARG HD2 H 3.222 0.005 1 516 55 59 ARG HE H 7.874 0.005 1 517 56 60 LYS N N 123.57 0.05 1 518 56 60 LYS H H 8.268 0.005 1 519 56 60 LYS CA C 56.524 0.05 1 520 56 60 LYS HA H 4.351 0.005 1 521 56 60 LYS CB C 33.397 0.05 1 522 56 60 LYS HB2 H 1.878 0.005 2 523 56 60 LYS HB3 H 1.794 0.005 2 524 56 60 LYS CG C 25.161 0.05 1 525 56 60 LYS CD C 29.613 0.05 1 526 56 60 LYS CE C 42.689 0.05 1 527 56 60 LYS HG2 H 1.469 0.005 1 528 56 60 LYS HD2 H 1.705 0.005 1 529 56 60 LYS HE2 H 3.021 0.005 1 530 57 61 LEU N N 129.91 0.05 1 531 57 61 LEU H H 7.884 0.005 1 532 57 61 LEU CA C 57.034 0.05 1 533 57 61 LEU HA H 4.198 0.005 1 534 57 61 LEU CB C 43.805 0.05 1 535 57 61 LEU CG C 27.319 0.05 1 536 57 61 LEU HG H 1.615 0.005 1 537 57 61 LEU CD1 C 25.318 0.05 2 538 57 61 LEU HD1 H 0.914 0.005 2 539 57 61 LEU CD2 C 23.863 0.05 2 540 57 61 LEU HD2 H 0.882 0.005 2 541 57 61 LEU HB2 H 1.604 0.005 1 stop_ save_