data_25102 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The NMR structure of the rubredoxin domain of the NO Reductase Flavorubredoxin from Escherichia coli ; _BMRB_accession_number 25102 _BMRB_flat_file_name bmr25102.str _Entry_type original _Submission_date 2014-07-22 _Accession_date 2014-07-22 _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 Turner David L. . 2 Silva Elisio . . 3 Lamosa Pedro M. . 4 Teixeira Miguel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 322 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-07-20 original BMRB . stop_ _Original_release_date 2015-07-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The NMR structure of the rubredoxin domain of the NO Reductase Flavorubredoxin from Escherichia coli ; _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 Turner David L. . 2 Silva Elisio . . 3 Lamosa Pedro M. . 4 Teixeira Miguel . . stop_ _Journal_abbreviation 'Not known' _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'rubredoxin domain of the NO Reductase Flavorubredoxin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'rubredoxin domain of the NO Reductase Flavorubredoxin' $rubredoxin_domain_of_the_NO_Reductase_Flavorubredoxin 'ZINC ION' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_rubredoxin_domain_of_the_NO_Reductase_Flavorubredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rubredoxin_domain_of_the_NO_Reductase_Flavorubredoxin _Molecular_mass 6292.105 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; GPRMQCSVCQWIYDPAKGEP MQDVAPGTPWSEVPDNFLCP ECSLGKDVFEELASEAK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 ARG 4 MET 5 GLN 6 CYS 7 SER 8 VAL 9 CYS 10 GLN 11 TRP 12 ILE 13 TYR 14 ASP 15 PRO 16 ALA 17 LYS 18 GLY 19 GLU 20 PRO 21 MET 22 GLN 23 ASP 24 VAL 25 ALA 26 PRO 27 GLY 28 THR 29 PRO 30 TRP 31 SER 32 GLU 33 VAL 34 PRO 35 ASP 36 ASN 37 PHE 38 LEU 39 CYS 40 PRO 41 GLU 42 CYS 43 SER 44 LEU 45 GLY 46 LYS 47 ASP 48 VAL 49 PHE 50 GLU 51 GLU 52 LEU 53 ALA 54 SER 55 GLU 56 ALA 57 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MS3 "The Nmr Structure Of The Rubredoxin Domain Of The No Reductase Flavorubredoxin From Escherichia Coli" 100.00 57 100.00 100.00 5.29e-33 PDB 4D02 "The Crystallographic Structure Of Flavorubredoxin From Escherichia Coli" 100.00 479 100.00 100.00 5.90e-35 DBJ BAB36989 "putative flavodoxin [Escherichia coli O157:H7 str. Sakai]" 100.00 411 98.25 100.00 1.00e-33 DBJ BAE76787 "flavorubredoxin oxidoreductase [Escherichia coli str. K12 substr. W3110]" 100.00 479 100.00 100.00 5.90e-35 DBJ BAG78482 "putative flavodoxin [Escherichia coli SE11]" 100.00 479 100.00 100.00 5.90e-35 DBJ BAI26966 "predicted flavorubredoxin oxidoreductase [Escherichia coli O26:H11 str. 11368]" 100.00 479 100.00 100.00 5.90e-35 DBJ BAI31996 "predicted flavorubredoxin oxidoreductase [Escherichia coli O103:H2 str. 12009]" 100.00 479 100.00 100.00 5.90e-35 EMBL CAP77145 "Anaerobic nitric oxide reductase flavorubredoxin [Escherichia coli LF82]" 100.00 479 98.25 100.00 1.92e-34 EMBL CAQ33042 "flavorubredoxin, subunit of reduced flavorubredoxin [Escherichia coli BL21(DE3)]" 100.00 479 98.25 100.00 1.84e-34 EMBL CAQ87930 "flavorubredoxin oxidoreductase [Escherichia fergusonii ATCC 35469]" 100.00 479 98.25 100.00 2.41e-34 EMBL CAQ99627 "flavorubredoxin oxidoreductase [Escherichia coli IAI1]" 100.00 479 98.25 100.00 1.84e-34 EMBL CAR04219 "flavorubredoxin oxidoreductase [Escherichia coli S88]" 100.00 479 98.25 100.00 2.20e-34 GB AAA69220 "ORF_o479 [Escherichia coli str. K-12 substr. MG1655]" 100.00 479 100.00 100.00 5.90e-35 GB AAC75752 "anaerobic nitric oxide reductase flavorubredoxin [Escherichia coli str. K-12 substr. MG1655]" 100.00 479 100.00 100.00 5.90e-35 GB AAG57817 "putative flavodoxin [Escherichia coli O157:H7 str. EDL933]" 100.00 411 98.25 100.00 1.00e-33 GB AAN44224 "putative flavodoxin [Shigella flexneri 2a str. 301]" 100.00 479 98.25 100.00 1.84e-34 GB AAP18050 "putative flavodoxin [Shigella flexneri 2a str. 2457T]" 100.00 479 98.25 100.00 1.84e-34 REF NP_311593 "anaerobic nitric oxide reductase flavorubredoxin [Escherichia coli O157:H7 str. Sakai]" 100.00 411 98.25 100.00 1.00e-33 REF NP_417190 "anaerobic nitric oxide reductase flavorubredoxin [Escherichia coli str. K-12 substr. MG1655]" 100.00 479 100.00 100.00 5.90e-35 REF NP_708517 "anaerobic nitric oxide reductase flavorubredoxin [Shigella flexneri 2a str. 301]" 100.00 479 98.25 100.00 1.84e-34 REF WP_000029585 "MULTISPECIES: anaerobic nitric oxide reductase flavorubredoxin [Shigella]" 100.00 479 100.00 100.00 7.48e-35 REF WP_000029586 "anaerobic nitric oxide reductase flavorubredoxin [Escherichia coli]" 100.00 479 98.25 100.00 1.92e-34 SP A1AEQ0 "RecName: Full=Anaerobic nitric oxide reductase flavorubredoxin; Short=FlRd; Short=FlavoRb" 100.00 479 98.25 100.00 2.20e-34 SP A7ZQD9 "RecName: Full=Anaerobic nitric oxide reductase flavorubredoxin; Short=FlRd; Short=FlavoRb" 100.00 479 100.00 100.00 5.90e-35 SP A8A3I7 "RecName: Full=Anaerobic nitric oxide reductase flavorubredoxin; Short=FlRd; Short=FlavoRb" 100.00 479 98.25 100.00 1.84e-34 SP B1IUW9 "RecName: Full=Anaerobic nitric oxide reductase flavorubredoxin; Short=FlRd; Short=FlavoRb" 100.00 479 100.00 100.00 5.90e-35 SP B1LQ28 "RecName: Full=Anaerobic nitric oxide reductase flavorubredoxin; Short=FlRd; Short=FlavoRb" 100.00 479 98.25 100.00 1.84e-34 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $rubredoxin_domain_of_the_NO_Reductase_Flavorubredoxin '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 $rubredoxin_domain_of_the_NO_Reductase_Flavorubredoxin 'recombinant technology' . Escherichia coli 'BL21 Gold (DE3)' PT7-7 'The growth medium was enriched with Zn chloride and 15N-labeled ammonium sulfate' 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 $rubredoxin_domain_of_the_NO_Reductase_Flavorubredoxin 1.1 mM '[U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.04 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.111 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift calculation' 'data analysis' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details 'Modified to use NOE volumes directly (without a separate calibration step)' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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' 0.2 . M pH 7.7 . pH pressure 1 . atm temperature 298 . 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 water H 1 protons ppm 4.70 internal direct . . . 1.0 water N 15 protons ppm 4.70 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' 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 'rubredoxin domain of the NO Reductase Flavorubredoxin' _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 1 GLY HA2 H 4.220 0.006 2 2 1 1 GLY HA3 H 3.872 0.006 2 3 2 2 PRO HA H 4.475 0.004 1 4 2 2 PRO HB2 H 2.153 0.004 2 5 2 2 PRO HB3 H 2.048 0.008 2 6 2 2 PRO HG2 H 1.808 0.004 2 7 2 2 PRO HG3 H 1.907 0.003 2 8 2 2 PRO HD2 H 3.675 0.006 1 9 2 2 PRO HD3 H 3.491 0.010 1 10 3 3 ARG H H 8.107 0.007 1 11 3 3 ARG HA H 4.625 0.005 1 12 3 3 ARG HB2 H 1.699 0.009 1 13 3 3 ARG HB3 H 1.484 0.012 1 14 3 3 ARG HG2 H 1.922 0.011 2 15 3 3 ARG HG3 H 1.491 0.014 2 16 3 3 ARG HD2 H 3.109 0.006 2 17 3 3 ARG HD3 H 2.856 0.008 2 18 3 3 ARG N N 117.071 0.102 1 19 4 4 MET H H 8.381 0.006 1 20 4 4 MET HA H 5.110 0.007 1 21 4 4 MET HB2 H 1.799 0.008 2 22 4 4 MET HB3 H 0.933 0.010 2 23 4 4 MET HG2 H 1.001 0.005 2 24 4 4 MET HG3 H 0.808 0.009 2 25 4 4 MET HE H 1.221 0.004 1 26 4 4 MET N N 117.614 0.240 1 27 5 5 GLN H H 9.675 0.008 1 28 5 5 GLN HA H 5.037 0.005 1 29 5 5 GLN HB2 H 1.865 0.013 2 30 5 5 GLN HG2 H 1.770 0.007 2 31 5 5 GLN HG3 H 1.409 0.009 2 32 5 5 GLN HE21 H 7.107 0.008 1 33 5 5 GLN HE22 H 6.193 0.011 1 34 5 5 GLN N N 122.654 0.178 1 35 5 5 GLN NE2 N 112.079 0.043 1 36 6 6 CYS H H 9.415 0.006 1 37 6 6 CYS HA H 2.658 0.009 1 38 6 6 CYS HB2 H 2.920 0.007 2 39 6 6 CYS HB3 H 2.431 0.005 2 40 6 6 CYS N N 135.155 0.033 1 41 7 7 SER H H 8.147 0.007 1 42 7 7 SER HA H 4.167 0.006 1 43 7 7 SER HB2 H 3.927 0.010 2 44 7 7 SER HB3 H 3.811 0.005 2 45 7 7 SER HG H 6.046 0.002 1 46 7 7 SER N N 125.596 0.041 1 47 8 8 VAL H H 9.074 0.008 1 48 8 8 VAL HA H 3.867 0.006 1 49 8 8 VAL HB H 2.422 0.009 1 50 8 8 VAL HG1 H 0.790 0.007 1 51 8 8 VAL HG2 H 0.768 0.005 1 52 8 8 VAL N N 128.046 0.060 1 53 9 9 CYS H H 9.443 0.011 1 54 9 9 CYS HA H 4.877 0.008 1 55 9 9 CYS HB2 H 3.187 0.009 2 56 9 9 CYS HB3 H 2.360 0.007 2 57 9 9 CYS N N 124.350 0.048 1 58 10 10 GLN H H 7.596 0.009 1 59 10 10 GLN HA H 3.992 0.007 1 60 10 10 GLN HB2 H 2.617 0.007 2 61 10 10 GLN HB3 H 2.111 0.006 2 62 10 10 GLN HG2 H 2.083 0.006 2 63 10 10 GLN HE21 H 6.781 0.005 1 64 10 10 GLN HE22 H 7.468 0.006 1 65 10 10 GLN N N 115.176 0.116 1 66 10 10 GLN NE2 N 112.099 0.016 1 67 11 11 TRP H H 9.200 0.010 1 68 11 11 TRP HA H 4.098 0.012 1 69 11 11 TRP HB2 H 3.464 0.008 2 70 11 11 TRP HB3 H 3.310 0.007 2 71 11 11 TRP HD1 H 7.376 0.007 1 72 11 11 TRP HE1 H 10.094 0.009 1 73 11 11 TRP HE3 H 8.062 0.003 1 74 11 11 TRP HZ2 H 7.693 0.003 1 75 11 11 TRP HZ3 H 7.430 0.004 1 76 11 11 TRP HH2 H 7.345 0.004 1 77 11 11 TRP N N 128.644 0.098 1 78 11 11 TRP NE1 N 129.231 0.134 1 79 12 12 ILE H H 6.788 0.008 1 80 12 12 ILE HA H 4.314 0.008 1 81 12 12 ILE HB H 1.146 0.010 1 82 12 12 ILE HG12 H 1.751 0.005 2 83 12 12 ILE HG13 H 0.447 0.005 2 84 12 12 ILE HG2 H 0.408 0.008 1 85 12 12 ILE HD1 H 0.647 0.007 1 86 12 12 ILE N N 125.601 0.064 1 87 13 13 TYR H H 8.986 0.006 1 88 13 13 TYR HA H 3.877 0.010 1 89 13 13 TYR HB2 H 2.799 0.007 2 90 13 13 TYR HB3 H 2.468 0.007 2 91 13 13 TYR HD1 H 7.006 0.005 1 92 13 13 TYR HD2 H 7.006 0.005 1 93 13 13 TYR HE1 H 6.447 0.003 1 94 13 13 TYR HE2 H 6.447 0.003 1 95 13 13 TYR HH H 9.125 0.005 1 96 13 13 TYR N N 126.171 0.060 1 97 14 14 ASP H H 8.569 0.005 1 98 14 14 ASP HA H 4.835 0.009 1 99 14 14 ASP HB2 H 2.629 0.007 2 100 14 14 ASP HB3 H 2.044 0.007 2 101 14 14 ASP N N 129.316 0.020 1 102 15 15 PRO HA H 3.972 0.010 1 103 15 15 PRO HB2 H 1.763 0.005 1 104 15 15 PRO HB3 H 2.336 0.005 1 105 15 15 PRO HG2 H 1.880 0.006 2 106 15 15 PRO HD2 H 3.852 0.007 2 107 15 15 PRO HD3 H 3.694 0.003 2 108 16 16 ALA H H 7.923 0.013 1 109 16 16 ALA HA H 3.848 0.006 1 110 16 16 ALA HB H 1.229 0.008 1 111 16 16 ALA N N 117.037 0.125 1 112 17 17 LYS H H 7.635 0.009 1 113 17 17 LYS HA H 4.254 0.009 1 114 17 17 LYS HB2 H 1.663 0.006 2 115 17 17 LYS HG2 H 1.943 0.009 2 116 17 17 LYS HG3 H 1.841 0.007 2 117 17 17 LYS HD2 H 1.238 0.008 2 118 17 17 LYS HD3 H 1.307 0.019 2 119 17 17 LYS HE2 H 2.678 0.523 2 120 17 17 LYS N N 115.236 0.007 1 121 18 18 GLY H H 7.865 0.008 1 122 18 18 GLY HA2 H 3.678 0.007 1 123 18 18 GLY HA3 H 3.678 0.007 1 124 18 18 GLY N N 105.765 0.133 1 125 19 19 GLU H H 9.072 0.007 1 126 19 19 GLU HA H 5.079 0.008 1 127 19 19 GLU HB2 H 2.914 0.008 2 128 19 19 GLU HB3 H 2.163 0.008 2 129 19 19 GLU HG2 H 2.751 0.010 2 130 19 19 GLU HG3 H 2.293 0.011 2 131 19 19 GLU N N 122.724 0.023 1 132 20 20 PRO HA H 4.198 0.003 1 133 20 20 PRO HB2 H 2.441 0.006 2 134 20 20 PRO HB3 H 1.986 0.004 2 135 20 20 PRO HG2 H 2.141 0.006 2 136 20 20 PRO HG3 H 2.060 0.004 2 137 20 20 PRO HD2 H 4.007 0.006 2 138 20 20 PRO HD3 H 3.782 0.004 2 139 21 21 MET H H 9.643 0.010 1 140 21 21 MET HA H 4.259 0.007 1 141 21 21 MET HB2 H 2.889 0.005 2 142 21 21 MET HB3 H 2.687 0.009 2 143 21 21 MET HG2 H 2.510 0.006 2 144 21 21 MET HG3 H 2.058 0.006 2 145 21 21 MET HE H 0.661 0.003 1 146 21 21 MET N N 120.818 0.099 1 147 22 22 GLN H H 7.656 0.011 1 148 22 22 GLN HA H 4.455 0.004 1 149 22 22 GLN HB2 H 2.414 0.007 1 150 22 22 GLN HB3 H 2.262 0.006 1 151 22 22 GLN HG2 H 1.893 0.009 2 152 22 22 GLN HG3 H 1.700 0.006 2 153 22 22 GLN HE21 H 6.711 0.012 2 154 22 22 GLN HE22 H 8.883 0.004 2 155 22 22 GLN N N 118.335 0.059 1 156 22 22 GLN NE2 N 116.345 0.196 1 157 23 23 ASP H H 7.757 0.011 1 158 23 23 ASP HA H 4.164 0.006 1 159 23 23 ASP HB2 H 2.970 0.009 2 160 23 23 ASP HB3 H 2.582 0.010 2 161 23 23 ASP N N 115.262 0.056 1 162 24 24 VAL H H 7.534 0.011 1 163 24 24 VAL HA H 4.163 0.007 1 164 24 24 VAL HB H 2.161 0.006 1 165 24 24 VAL HG1 H 1.051 0.008 1 166 24 24 VAL HG2 H 0.970 0.010 1 167 24 24 VAL N N 119.478 0.263 1 168 25 25 ALA H H 8.565 0.007 1 169 25 25 ALA HA H 4.400 0.007 1 170 25 25 ALA HB H 1.233 0.007 1 171 25 25 ALA N N 132.445 0.091 1 172 26 26 PRO HA H 3.664 0.006 1 173 26 26 PRO HB2 H 2.290 0.003 2 174 26 26 PRO HB3 H 1.691 0.002 2 175 26 26 PRO HG2 H 1.902 0.000 2 176 26 26 PRO HD2 H 3.835 0.005 1 177 26 26 PRO HD3 H 3.507 0.004 1 178 27 27 GLY H H 8.200 0.008 1 179 27 27 GLY HA2 H 4.209 0.015 2 180 27 27 GLY HA3 H 3.798 0.016 2 181 27 27 GLY N N 106.448 0.063 1 182 28 28 THR H H 7.251 0.009 1 183 28 28 THR HA H 4.355 0.009 1 184 28 28 THR HB H 3.937 0.008 1 185 28 28 THR HG1 H 6.855 0.006 1 186 28 28 THR HG2 H 1.078 0.009 1 187 28 28 THR N N 118.305 0.121 1 188 29 29 PRO HA H 4.684 0.008 1 189 29 29 PRO HB2 H 2.220 0.006 2 190 29 29 PRO HG2 H 1.873 0.004 2 191 29 29 PRO HG3 H 1.789 0.006 2 192 29 29 PRO HD2 H 3.557 0.007 1 193 29 29 PRO HD3 H 4.171 0.002 1 194 30 30 TRP H H 9.563 0.008 1 195 30 30 TRP HA H 3.957 0.009 1 196 30 30 TRP HB2 H 2.976 0.004 1 197 30 30 TRP HB3 H 2.988 0.012 1 198 30 30 TRP HD1 H 6.922 0.005 1 199 30 30 TRP HE1 H 10.172 0.005 1 200 30 30 TRP HE3 H 6.005 0.004 1 201 30 30 TRP HZ2 H 7.133 0.004 1 202 30 30 TRP HZ3 H 5.266 0.004 1 203 30 30 TRP HH2 H 5.364 0.004 1 204 30 30 TRP N N 123.786 0.121 1 205 30 30 TRP NE1 N 127.562 0.111 1 206 31 31 SER H H 8.443 0.008 1 207 31 31 SER HA H 3.859 0.005 1 208 31 31 SER HB2 H 3.768 0.004 2 209 31 31 SER HB3 H 3.878 0.009 2 210 31 31 SER N N 111.431 0.075 1 211 32 32 GLU H H 7.594 0.008 1 212 32 32 GLU HA H 4.169 0.008 1 213 32 32 GLU HB2 H 1.547 0.009 2 214 32 32 GLU HG2 H 2.128 0.019 2 215 32 32 GLU HG3 H 2.048 0.007 2 216 32 32 GLU N N 119.555 0.121 1 217 33 33 VAL H H 7.063 0.009 1 218 33 33 VAL HA H 3.537 0.007 1 219 33 33 VAL HB H 0.832 0.007 1 220 33 33 VAL HG1 H -0.139 0.004 1 221 33 33 VAL HG2 H 0.238 0.005 1 222 33 33 VAL N N 125.616 0.025 1 223 34 34 PRO HA H 4.155 0.004 1 224 34 34 PRO HB2 H 2.280 0.003 2 225 34 34 PRO HG2 H 2.020 0.007 2 226 34 34 PRO HG3 H 1.945 0.003 2 227 34 34 PRO HD2 H 3.289 0.004 1 228 34 34 PRO HD3 H 3.849 0.004 1 229 35 35 ASP H H 8.381 0.006 1 230 35 35 ASP HA H 4.053 0.008 1 231 35 35 ASP HB2 H 2.571 0.009 2 232 35 35 ASP HB3 H 2.469 0.010 2 233 35 35 ASP N N 118.884 0.201 1 234 36 36 ASN H H 7.864 0.011 1 235 36 36 ASN HA H 4.554 0.008 1 236 36 36 ASN HB2 H 3.003 0.006 1 237 36 36 ASN HB3 H 2.613 0.008 1 238 36 36 ASN HD21 H 7.423 0.009 2 239 36 36 ASN HD22 H 6.701 0.007 2 240 36 36 ASN N N 115.350 0.156 1 241 36 36 ASN ND2 N 111.412 0.102 1 242 37 37 PHE H H 7.397 0.007 1 243 37 37 PHE HA H 3.864 0.007 1 244 37 37 PHE HB2 H 2.800 0.004 2 245 37 37 PHE HB3 H 2.242 0.006 2 246 37 37 PHE HD1 H 6.623 0.003 1 247 37 37 PHE HD2 H 6.623 0.003 1 248 37 37 PHE HE1 H 7.102 0.003 1 249 37 37 PHE HE2 H 7.102 0.003 1 250 37 37 PHE HZ H 7.405 0.006 1 251 37 37 PHE N N 122.004 0.182 1 252 38 38 LEU H H 7.907 0.011 1 253 38 38 LEU HA H 4.724 0.009 1 254 38 38 LEU HB2 H 0.690 0.011 2 255 38 38 LEU HB3 H 1.085 0.007 2 256 38 38 LEU HG H 1.482 0.007 1 257 38 38 LEU HD1 H 0.654 0.007 2 258 38 38 LEU HD2 H 0.583 0.004 2 259 38 38 LEU N N 127.420 0.070 1 260 39 39 CYS H H 9.568 0.006 1 261 39 39 CYS HA H 4.054 0.007 1 262 39 39 CYS HB2 H 3.138 0.008 2 263 39 39 CYS HB3 H 3.060 0.004 2 264 39 39 CYS N N 125.807 0.258 1 265 40 40 PRO HA H 3.879 0.004 1 266 40 40 PRO HB2 H 1.761 0.006 2 267 40 40 PRO HB3 H 1.279 0.004 2 268 40 40 PRO HG2 H 0.926 0.002 2 269 40 40 PRO HG3 H 0.525 0.006 2 270 40 40 PRO HD2 H 2.329 0.004 1 271 40 40 PRO HD3 H 2.689 0.005 1 272 41 41 GLU H H 8.422 0.011 1 273 41 41 GLU HA H 4.324 0.007 1 274 41 41 GLU HB2 H 2.377 0.008 2 275 41 41 GLU HB3 H 2.244 0.005 2 276 41 41 GLU HG2 H 2.149 0.011 2 277 41 41 GLU HG3 H 1.918 0.008 2 278 41 41 GLU N N 120.864 0.010 1 279 42 42 CYS H H 8.562 0.008 1 280 42 42 CYS HA H 4.774 0.010 1 281 42 42 CYS HB2 H 3.043 0.010 1 282 42 42 CYS HB3 H 2.544 0.009 1 283 42 42 CYS N N 121.478 0.012 1 284 43 43 SER H H 7.905 0.009 1 285 43 43 SER HA H 4.048 0.005 1 286 43 43 SER HB2 H 3.953 0.004 1 287 43 43 SER HB3 H 3.953 0.004 1 288 43 43 SER N N 114.585 0.042 1 289 44 44 LEU H H 7.920 0.003 1 290 44 44 LEU HA H 4.627 0.002 1 291 44 44 LEU HB2 H 2.073 0.006 2 292 44 44 LEU HB3 H 1.542 0.003 2 293 44 44 LEU HG H 1.779 0.005 1 294 44 44 LEU HD1 H 0.992 0.004 2 295 44 44 LEU HD2 H 0.857 0.005 2 296 45 45 GLY H H 8.158 0.006 1 297 45 45 GLY HA2 H 4.761 0.007 2 298 45 45 GLY HA3 H 3.855 0.010 2 299 45 45 GLY N N 103.239 0.208 1 300 46 46 LYS H H 8.269 0.007 1 301 46 46 LYS HA H 4.114 0.004 1 302 46 46 LYS HB2 H 1.849 0.005 2 303 46 46 LYS HB3 H 1.746 0.010 2 304 46 46 LYS HG2 H 1.357 0.006 2 305 46 46 LYS HG3 H 0.773 0.004 2 306 46 46 LYS HD2 H 1.969 0.007 2 307 46 46 LYS HD3 H 0.726 0.004 2 308 46 46 LYS HE2 H 3.444 0.003 2 309 46 46 LYS HE3 H 2.487 0.008 2 310 46 46 LYS N N 113.276 0.144 1 311 47 47 ASP H H 8.910 0.009 1 312 47 47 ASP HA H 4.493 0.008 1 313 47 47 ASP HB2 H 2.712 0.006 2 314 47 47 ASP HB3 H 2.705 0.000 2 315 47 47 ASP N N 115.186 0.084 1 316 48 48 VAL H H 7.756 0.011 1 317 48 48 VAL HA H 4.607 0.007 1 318 48 48 VAL HB H 2.381 0.008 1 319 48 48 VAL HG1 H 1.214 0.006 2 320 48 48 VAL HG2 H 0.906 0.007 2 321 48 48 VAL N N 110.836 0.052 1 322 49 49 PHE H H 8.064 0.007 1 323 49 49 PHE HA H 4.869 0.007 1 324 49 49 PHE HB2 H 3.377 0.006 2 325 49 49 PHE HB3 H 1.949 0.009 2 326 49 49 PHE HD1 H 7.030 0.005 1 327 49 49 PHE HD2 H 7.030 0.005 1 328 49 49 PHE HE1 H 7.514 0.004 1 329 49 49 PHE HE2 H 7.514 0.004 1 330 49 49 PHE HZ H 7.808 0.004 1 331 49 49 PHE N N 124.366 0.080 1 332 50 50 GLU H H 8.729 0.012 1 333 50 50 GLU HA H 4.619 0.008 1 334 50 50 GLU HB2 H 1.822 0.016 1 335 50 50 GLU HB3 H 1.822 0.016 1 336 50 50 GLU HG2 H 1.981 0.007 2 337 50 50 GLU HG3 H 2.131 0.009 2 338 50 50 GLU N N 120.147 0.194 1 339 51 51 GLU H H 8.739 0.011 1 340 51 51 GLU HA H 4.753 0.007 1 341 51 51 GLU HB2 H 1.788 0.009 1 342 51 51 GLU HB3 H 1.788 0.009 1 343 51 51 GLU HG2 H 2.056 0.006 2 344 51 51 GLU HG3 H 2.155 0.008 2 345 51 51 GLU N N 123.941 0.097 1 346 52 52 LEU H H 8.207 0.008 1 347 52 52 LEU HA H 4.312 0.010 1 348 52 52 LEU HB2 H 1.361 0.010 2 349 52 52 LEU HB3 H 1.142 0.008 2 350 52 52 LEU HD1 H 0.651 0.006 2 351 52 52 LEU HD2 H 0.639 0.005 2 352 52 52 LEU N N 126.863 0.082 1 353 53 53 ALA H H 8.494 0.005 1 354 53 53 ALA HA H 4.259 0.005 1 355 53 53 ALA HB H 1.321 0.009 1 356 53 53 ALA N N 128.679 0.039 1 357 54 54 SER H H 8.893 0.010 1 358 54 54 SER HA H 4.706 0.000 1 359 54 54 SER HB2 H 3.463 0.004 2 360 54 54 SER HB3 H 4.158 0.007 2 361 54 54 SER N N 113.369 0.017 1 362 55 55 GLU H H 8.296 0.009 1 363 55 55 GLU HA H 3.776 0.008 1 364 55 55 GLU N N 115.612 0.035 1 365 56 56 ALA H H 8.185 0.006 1 366 56 56 ALA HA H 4.223 0.008 1 367 56 56 ALA HB H 1.280 0.008 1 368 56 56 ALA N N 125.675 0.171 1 369 57 57 LYS H H 7.841 0.009 1 370 57 57 LYS HA H 4.054 0.008 1 371 57 57 LYS HB2 H 1.592 0.008 2 372 57 57 LYS HB3 H 1.565 0.003 2 373 57 57 LYS HG2 H 1.728 0.009 2 374 57 57 LYS HD2 H 1.290 0.009 2 375 57 57 LYS HE2 H 2.890 0.004 2 376 57 57 LYS N N 126.791 0.087 1 stop_ save_