data_15374 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Zinc substitued Rubredoxin from Desulfovibrio Vulgaris ; _BMRB_accession_number 15374 _BMRB_flat_file_name bmr15374.str _Entry_type original _Submission_date 2007-07-12 _Accession_date 2007-07-12 _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 Goodfellow Brian J. . 2 Duarte Iven C. . 3 Moura Jose J.G. . 4 Volkman Brian F. . 5 Nunes Sofia G. . 6 Moura Isabel . . 7 Markley John L. . 8 Macedo Anjos L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 275 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-22 update BMRB 'complete entry citation' 2009-06-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15375 'complex with nickel' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'An NMR structural study of nickel-substituted rubredoxin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19997764 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goodfellow Brian J. . 2 Duarte Iven C.N. . 3 Macedo Anjos L. . 4 Volkman Brian F. . 5 Nunes Sofia G. . 6 Moura I. . . 7 Markley John L. . 8 Moura Jose J.G. . stop_ _Journal_abbreviation 'J. Biol. Inorg. Chem.' _Journal_name_full 'Journal of biological inorganic chemistry' _Journal_volume 15 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 409 _Page_last 420 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'rubrdoxin monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label rubredoxin $rubredoxin 'Zinc ion' $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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rubredoxin _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; MKKYVCTVCGYEYDPAEGDP DNGVKPGTSFDDLPADWVCP VCGAPKSEFEAA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LYS 4 TYR 5 VAL 6 CYS 7 THR 8 VAL 9 CYS 10 GLY 11 TYR 12 GLU 13 TYR 14 ASP 15 PRO 16 ALA 17 GLU 18 GLY 19 ASP 20 PRO 21 ASP 22 ASN 23 GLY 24 VAL 25 LYS 26 PRO 27 GLY 28 THR 29 SER 30 PHE 31 ASP 32 ASP 33 LEU 34 PRO 35 ALA 36 ASP 37 TRP 38 VAL 39 CYS 40 PRO 41 VAL 42 CYS 43 GLY 44 ALA 45 PRO 46 LYS 47 SER 48 GLU 49 PHE 50 GLU 51 ALA 52 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 15375 rubredoxin 100.00 52 100.00 100.00 1.81e-28 BMRB 16849 rubredoxin 100.00 52 100.00 100.00 1.81e-28 PDB 1RB9 "Rubredoxin From Desulfovibrio Vulgaris Refined Anisotropically At 0.92 Angstroms Resolution" 98.08 52 100.00 100.00 1.73e-27 PDB 2KKD "Nmr Structure Of Ni Substitued Desulfovibrio Vulgaris Rubredoxin" 100.00 52 100.00 100.00 1.81e-28 PDB 2QL0 "Zinc-Substituted Rubredoxin From Desulfovibrio Vulgaris" 98.08 52 100.00 100.00 7.59e-28 PDB 7RXN "Structure Of Rubredoxin From Desulfovibrio Vulgaris At 1.5 A Resolution" 100.00 52 100.00 100.00 1.81e-28 PDB 8RXN "Refinement Of Rubredoxin From Desulfovibrio Vulgaris At 1.0 Angstroms With And Without Restraints" 100.00 52 100.00 100.00 1.81e-28 GB AAA21088 "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" 100.00 52 100.00 100.00 1.81e-28 GB AAA23381 "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" 100.00 52 100.00 100.00 1.81e-28 GB AAA64798 "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" 100.00 52 100.00 100.00 1.81e-28 GB AAS97654 "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" 100.00 52 100.00 100.00 1.81e-28 GB ABM27227 "Rubredoxin-type Fe(Cys)4 protein [Desulfovibrio vulgaris DP4]" 100.00 52 100.00 100.00 1.81e-28 REF WP_010940442 "rubredoxin [Desulfovibrio vulgaris]" 100.00 52 100.00 100.00 1.81e-28 REF YP_012394 "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" 100.00 52 100.00 100.00 1.81e-28 SP P00269 "RecName: Full=Rubredoxin; Short=Rd" 100.00 52 100.00 100.00 1.81e-28 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 22 03:38:33 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 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 'desulfovibrio vulgaris' 881 Bacteria . desulfovibrio vulgaris 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 $rubredoxin 'recombinant technology' . Escherichia coli . PT7-7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'U-15N labelled Rd(Zn)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rubredoxin 2 mM [U-15N] $ZN 2 mM . 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'unlabelled Rd(Zn)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rubredoxin 2 mM 'natural abundance' $ZN 2 mM . 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H-1H_NOESY _BMRB_pulse_sequence_accession_number . _Details '150ms mix' save_ save_2D_1H-1H_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H-1H_TOCSY _BMRB_pulse_sequence_accession_number . _Details '70ms mix' save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'NMR sample' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 0 mM pH 7.2 0.1 pH temperature 296 0.1 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 TSP H 1 'methyl protons' ppm 0.0 internal direct . . . 1 TSP N 15 'methyl protons' ppm 0.0 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 NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name rubredoxin _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 MET HB2 H 2.367 0.02 2 2 1 1 MET HB3 H 2.367 0.02 2 3 1 1 MET HG2 H 2.093 0.02 2 4 1 1 MET HG3 H 2.093 0.02 2 5 2 2 LYS HA H 4.325 0.02 1 6 2 2 LYS HB2 H 1.813 0.02 2 7 2 2 LYS HB3 H 1.813 0.02 2 8 2 2 LYS HD2 H 1.514 0.02 2 9 2 2 LYS HD3 H 1.514 0.02 2 10 2 2 LYS HG2 H 1.409 0.02 2 11 2 2 LYS HG3 H 1.409 0.02 2 12 3 3 LYS H H 8.325 0.02 1 13 3 3 LYS HA H 4.881 0.02 1 14 3 3 LYS HB2 H 1.641 0.02 2 15 3 3 LYS HB3 H 1.641 0.02 2 16 3 3 LYS HD2 H 1.377 0.02 2 17 3 3 LYS HD3 H 1.377 0.02 2 18 3 3 LYS HE2 H 2.799 0.02 2 19 3 3 LYS HE3 H 2.799 0.02 2 20 3 3 LYS HG2 H 1.579 0.02 2 21 3 3 LYS HG3 H 1.579 0.02 2 22 3 3 LYS N N 121.705 0.1 1 23 4 4 TYR H H 8.556 0.02 1 24 4 4 TYR HA H 4.931 0.02 1 25 4 4 TYR HB2 H 2.509 0.02 2 26 4 4 TYR HB3 H 2.417 0.02 2 27 4 4 TYR HD1 H 6.422 0.02 1 28 4 4 TYR HD2 H 6.422 0.02 1 29 4 4 TYR HE1 H 6.507 0.02 1 30 4 4 TYR HE2 H 6.507 0.02 1 31 4 4 TYR N N 120.748 0.1 1 32 5 5 VAL H H 9.498 0.02 1 33 5 5 VAL HA H 5.132 0.02 1 34 5 5 VAL HB H 1.816 0.02 1 35 5 5 VAL HG1 H 0.790 0.02 2 36 5 5 VAL HG2 H 0.790 0.02 2 37 5 5 VAL N N 120.677 0.1 1 38 6 6 CYS H H 9.438 0.02 1 39 6 6 CYS HA H 2.742 0.02 1 40 6 6 CYS HB2 H 2.628 0.02 2 41 6 6 CYS HB3 H 3.061 0.02 2 42 6 6 CYS N N 131.360 0.1 1 43 7 7 THR H H 8.289 0.02 1 44 7 7 THR HA H 4.365 0.02 1 45 7 7 THR HB H 4.057 0.02 1 46 7 7 THR HG2 H 1.332 0.02 1 47 7 7 THR N N 122.494 0.1 1 48 8 8 VAL H H 9.102 0.02 1 49 8 8 VAL HA H 3.934 0.02 1 50 8 8 VAL HB H 2.529 0.02 1 51 8 8 VAL HG1 H 0.856 0.02 2 52 8 8 VAL HG2 H 0.856 0.02 2 53 8 8 VAL N N 126.451 0.1 1 54 9 9 CYS H H 9.195 0.02 1 55 9 9 CYS HA H 4.980 0.02 1 56 9 9 CYS HB2 H 3.270 0.02 2 57 9 9 CYS HB3 H 2.511 0.02 2 58 9 9 CYS N N 121.274 0.1 1 59 10 10 GLY H H 7.821 0.02 1 60 10 10 GLY HA2 H 3.663 0.02 2 61 10 10 GLY HA3 H 4.251 0.02 2 62 10 10 GLY N N 113.067 0.1 1 63 11 11 TYR H H 9.393 0.02 1 64 11 11 TYR HA H 4.213 0.02 1 65 11 11 TYR HB2 H 3.098 0.02 2 66 11 11 TYR HB3 H 3.098 0.02 2 67 11 11 TYR HD1 H 7.382 0.02 1 68 11 11 TYR HD2 H 7.382 0.02 1 69 11 11 TYR HE1 H 7.092 0.02 1 70 11 11 TYR HE2 H 7.092 0.02 1 71 11 11 TYR N N 128.218 0.1 1 72 12 12 GLU H H 7.456 0.02 1 73 12 12 GLU HA H 4.887 0.02 1 74 12 12 GLU HB2 H 2.140 0.02 2 75 12 12 GLU HB3 H 2.140 0.02 2 76 12 12 GLU HG2 H 1.706 0.02 2 77 12 12 GLU HG3 H 1.706 0.02 2 78 12 12 GLU N N 127.210 0.1 1 79 13 13 TYR H H 9.540 0.02 1 80 13 13 TYR HA H 4.445 0.02 1 81 13 13 TYR HB2 H 3.230 0.02 2 82 13 13 TYR HB3 H 3.090 0.02 2 83 13 13 TYR HD1 H 7.210 0.02 1 84 13 13 TYR HD2 H 7.210 0.02 1 85 13 13 TYR HE1 H 6.355 0.02 1 86 13 13 TYR HE2 H 6.355 0.02 1 87 13 13 TYR HH H 8.737 0.02 1 88 13 13 TYR N N 125.578 0.1 1 89 14 14 ASP H H 8.390 0.02 1 90 14 14 ASP HA H 5.013 0.02 1 91 14 14 ASP HB2 H 2.323 0.02 2 92 14 14 ASP HB3 H 2.826 0.02 2 93 14 14 ASP N N 128.076 0.1 1 94 15 15 PRO HA H 4.008 0.02 1 95 15 15 PRO HB2 H 2.081 0.02 2 96 15 15 PRO HB3 H 2.349 0.02 2 97 15 15 PRO HD2 H 3.836 0.02 2 98 15 15 PRO HD3 H 4.019 0.02 2 99 15 15 PRO HG2 H 1.838 0.02 2 100 15 15 PRO HG3 H 1.838 0.02 2 101 16 16 ALA H H 7.897 0.02 1 102 16 16 ALA HA H 3.910 0.02 1 103 16 16 ALA HB H 1.367 0.02 1 104 16 16 ALA N N 116.302 0.1 1 105 17 17 GLU H H 7.388 0.02 1 106 17 17 GLU HA H 4.354 0.02 1 107 17 17 GLU HB2 H 1.962 0.02 2 108 17 17 GLU HB3 H 2.404 0.02 2 109 17 17 GLU HG2 H 2.188 0.02 2 110 17 17 GLU HG3 H 2.085 0.02 2 111 17 17 GLU N N 114.338 0.1 1 112 18 18 GLY H H 8.069 0.02 1 113 18 18 GLY HA2 H 3.963 0.02 2 114 18 18 GLY HA3 H 3.510 0.02 2 115 18 18 GLY N N 105.574 0.1 1 116 19 19 ASP H H 8.141 0.02 1 117 19 19 ASP HA H 5.198 0.02 1 118 19 19 ASP HB2 H 3.095 0.02 2 119 19 19 ASP HB3 H 2.868 0.02 2 120 19 19 ASP N N 117.708 0.1 1 121 20 20 PRO HA H 4.005 0.02 1 122 20 20 PRO HB2 H 2.311 0.02 2 123 20 20 PRO HB3 H 2.311 0.02 2 124 20 20 PRO HD2 H 4.152 0.02 2 125 20 20 PRO HD3 H 3.926 0.02 2 126 20 20 PRO HG2 H 2.136 0.02 2 127 20 20 PRO HG3 H 2.136 0.02 2 128 21 21 ASP H H 9.391 0.02 1 129 21 21 ASP HA H 4.473 0.02 1 130 21 21 ASP HB2 H 2.701 0.02 2 131 21 21 ASP HB3 H 2.701 0.02 2 132 21 21 ASP N N 120.881 0.1 1 133 22 22 ASN H H 7.663 0.02 1 134 22 22 ASN HA H 5.078 0.02 1 135 22 22 ASN HB2 H 2.931 0.02 2 136 22 22 ASN HB3 H 2.848 0.02 2 137 22 22 ASN HD21 H 9.362 0.02 2 138 22 22 ASN HD22 H 7.081 0.02 2 139 22 22 ASN N N 114.971 0.1 1 140 23 23 GLY H H 7.678 0.02 1 141 23 23 GLY HA2 H 4.165 0.02 2 142 23 23 GLY HA3 H 3.789 0.02 2 143 23 23 GLY N N 105.605 0.1 1 144 24 24 VAL H H 7.556 0.02 1 145 24 24 VAL HA H 4.167 0.02 1 146 24 24 VAL HB H 1.967 0.02 1 147 24 24 VAL HG1 H 0.856 0.02 2 148 24 24 VAL HG2 H 0.856 0.02 2 149 24 24 VAL N N 122.396 0.1 1 150 25 25 LYS H H 8.552 0.02 1 151 25 25 LYS HA H 4.414 0.02 1 152 25 25 LYS HB2 H 1.764 0.02 2 153 25 25 LYS HB3 H 1.764 0.02 2 154 25 25 LYS HD2 H 1.483 0.02 2 155 25 25 LYS HD3 H 1.483 0.02 2 156 25 25 LYS HG2 H 1.644 0.02 2 157 25 25 LYS HG3 H 1.644 0.02 2 158 25 25 LYS N N 128.930 0.1 1 159 26 26 PRO HA H 3.683 0.02 1 160 26 26 PRO HB2 H 1.735 0.02 2 161 26 26 PRO HB3 H 2.418 0.02 2 162 26 26 PRO HG2 H 1.871 0.02 2 163 26 26 PRO HG3 H 2.617 0.02 2 164 27 27 GLY H H 8.708 0.02 1 165 27 27 GLY HA2 H 4.172 0.02 2 166 27 27 GLY HA3 H 3.419 0.02 2 167 27 27 GLY N N 112.997 0.1 1 168 28 28 THR H H 7.133 0.02 1 169 28 28 THR HA H 4.197 0.02 1 170 28 28 THR HB H 3.779 0.02 1 171 28 28 THR HG1 H 6.514 0.02 1 172 28 28 THR HG2 H 1.058 0.02 1 173 28 28 THR N N 117.317 0.1 1 174 29 29 SER H H 9.543 0.02 1 175 29 29 SER HA H 3.951 0.02 1 176 29 29 SER HB3 H 4.295 0.02 2 177 29 29 SER N N 127.007 0.1 1 178 30 30 PHE H H 9.546 0.02 1 179 30 30 PHE HA H 3.288 0.02 1 180 30 30 PHE HB2 H 2.625 0.02 2 181 30 30 PHE HB3 H 2.291 0.02 2 182 30 30 PHE HD1 H 6.105 0.02 1 183 30 30 PHE HD2 H 6.105 0.02 1 184 30 30 PHE HE1 H 6.423 0.02 1 185 30 30 PHE HE2 H 6.423 0.02 1 186 30 30 PHE HZ H 6.944 0.02 1 187 30 30 PHE N N 124.800 0.1 1 188 31 31 ASP H H 7.915 0.02 1 189 31 31 ASP HA H 4.005 0.02 1 190 31 31 ASP HB2 H 2.591 0.02 2 191 31 31 ASP HB3 H 2.322 0.02 2 192 31 31 ASP N N 114.735 0.1 1 193 32 32 ASP H H 7.330 0.02 1 194 32 32 ASP HA H 4.524 0.02 1 195 32 32 ASP HB2 H 2.426 0.02 2 196 32 32 ASP HB3 H 2.718 0.02 2 197 32 32 ASP N N 117.008 0.1 1 198 33 33 LEU H H 6.802 0.02 1 199 33 33 LEU HA H 3.773 0.02 1 200 33 33 LEU HB2 H 0.550 0.02 2 201 33 33 LEU HB3 H 0.231 0.02 2 202 33 33 LEU HD1 H -1.709 0.02 2 203 33 33 LEU HD2 H -0.354 0.02 2 204 33 33 LEU HG H 0.791 0.02 1 205 33 33 LEU N N 123.359 0.1 1 206 34 34 PRO HA H 4.277 0.02 1 207 34 34 PRO HB2 H 2.046 0.02 2 208 34 34 PRO HB3 H 2.410 0.02 2 209 34 34 PRO HD2 H 3.168 0.02 2 210 34 34 PRO HD3 H 3.737 0.02 2 211 34 34 PRO HG2 H 2.187 0.02 2 212 34 34 PRO HG3 H 2.055 0.02 2 213 35 35 ALA H H 7.896 0.02 1 214 35 35 ALA HA H 3.932 0.02 1 215 35 35 ALA HB H 1.401 0.02 1 216 35 35 ALA N N 129.585 0.1 1 217 36 36 ASP H H 8.216 0.02 1 218 36 36 ASP HA H 4.555 0.02 1 219 36 36 ASP HB2 H 2.569 0.02 2 220 36 36 ASP HB3 H 2.829 0.02 2 221 36 36 ASP N N 112.620 0.1 1 222 37 37 TRP H H 7.625 0.02 1 223 37 37 TRP HA H 4.112 0.02 1 224 37 37 TRP HB2 H 2.905 0.02 2 225 37 37 TRP HB3 H 2.832 0.02 2 226 37 37 TRP HD1 H 7.150 0.02 1 227 37 37 TRP HE1 H 11.287 0.02 1 228 37 37 TRP HE3 H 6.532 0.02 1 229 37 37 TRP HH2 H 6.867 0.02 1 230 37 37 TRP HZ2 H 7.258 0.02 1 231 37 37 TRP HZ3 H 5.597 0.02 1 232 37 37 TRP N N 123.123 0.1 1 233 38 38 VAL H H 6.310 0.02 1 234 38 38 VAL HA H 4.395 0.02 1 235 38 38 VAL HB H 1.513 0.02 1 236 38 38 VAL HG1 H 0.597 0.02 2 237 38 38 VAL HG2 H 0.295 0.02 2 238 38 38 VAL N N 117.596 0.1 1 239 39 39 CYS H H 8.991 0.02 1 240 39 39 CYS HA H 3.817 0.02 1 241 39 39 CYS HB2 H 3.213 0.02 2 242 39 39 CYS HB3 H 3.071 0.02 2 243 39 39 CYS N N 121.584 0.1 1 244 40 40 PRO HA H 4.075 0.02 1 245 40 40 PRO HB2 H 1.713 0.02 2 246 40 40 PRO HB3 H 2.256 0.02 2 247 40 40 PRO HD2 H 3.208 0.02 2 248 40 40 PRO HD3 H 3.487 0.02 2 249 40 40 PRO HG2 H 1.243 0.02 2 250 40 40 PRO HG3 H 1.894 0.02 2 251 41 41 VAL H H 8.754 0.02 1 252 41 41 VAL HA H 3.893 0.02 1 253 41 41 VAL HB H 2.602 0.02 1 254 41 41 VAL HG1 H 0.871 0.02 2 255 41 41 VAL HG2 H 0.871 0.02 2 256 41 41 VAL N N 123.419 0.1 1 257 42 42 CYS H H 8.824 0.02 1 258 42 42 CYS HA H 4.893 0.02 1 259 42 42 CYS HB2 H 2.493 0.02 2 260 42 42 CYS HB3 H 3.225 0.02 2 261 42 42 CYS N N 121.044 0.1 1 262 43 43 GLY H H 7.892 0.02 1 263 43 43 GLY HA2 H 3.526 0.02 2 264 43 43 GLY HA3 H 4.055 0.02 2 265 43 43 GLY N N 112.916 0.1 1 266 44 44 ALA H H 9.156 0.02 1 267 44 44 ALA HA H 4.395 0.02 1 268 44 44 ALA HB H 1.463 0.02 1 269 44 44 ALA N N 129.120 0.1 1 270 45 45 PRO HB2 H 2.412 0.02 2 271 45 45 PRO HB3 H 2.080 0.02 2 272 45 45 PRO HD2 H 3.615 0.02 2 273 45 45 PRO HD3 H 3.827 0.02 2 274 45 45 PRO HG2 H 1.748 0.02 2 275 45 45 PRO HG3 H 1.748 0.02 2 276 46 46 LYS H H 8.229 0.02 1 277 46 46 LYS HA H 4.117 0.02 1 278 46 46 LYS HB2 H 1.959 0.02 2 279 46 46 LYS HB3 H 1.851 0.02 2 280 46 46 LYS HD2 H 1.190 0.02 2 281 46 46 LYS HD3 H 1.190 0.02 2 282 46 46 LYS HE2 H 2.356 0.02 2 283 46 46 LYS HE3 H 2.085 0.02 2 284 46 46 LYS HG2 H 1.510 0.02 2 285 46 46 LYS HG3 H 1.510 0.02 2 286 46 46 LYS N N 118.692 0.1 1 287 47 47 SER H H 8.070 0.02 1 288 47 47 SER HA H 4.377 0.02 1 289 47 47 SER N N 110.772 0.1 1 290 48 48 GLU H H 8.476 0.02 1 291 48 48 GLU HB2 H 2.078 0.02 2 292 48 48 GLU HB3 H 2.078 0.02 2 293 48 48 GLU HG2 H 2.218 0.02 2 294 48 48 GLU HG3 H 2.361 0.02 2 295 48 48 GLU N N 119.845 0.1 1 296 49 49 PHE H H 8.116 0.02 1 297 49 49 PHE HA H 5.436 0.02 1 298 49 49 PHE HB2 H 3.830 0.02 2 299 49 49 PHE HB3 H 2.586 0.02 2 300 49 49 PHE HD1 H 7.391 0.02 1 301 49 49 PHE HD2 H 7.391 0.02 1 302 49 49 PHE HE1 H 7.601 0.02 1 303 49 49 PHE HE2 H 7.601 0.02 1 304 49 49 PHE HZ H 7.673 0.02 1 305 49 49 PHE N N 122.914 0.1 1 306 50 50 GLU H H 9.055 0.02 1 307 50 50 GLU HB2 H 2.172 0.02 2 308 50 50 GLU HB3 H 2.172 0.02 2 309 50 50 GLU HG2 H 1.911 0.02 2 310 50 50 GLU HG3 H 1.819 0.02 2 311 50 50 GLU N N 119.977 0.1 1 312 51 51 ALA H H 8.557 0.02 1 313 51 51 ALA HA H 3.306 0.02 1 314 51 51 ALA HB H 0.932 0.02 1 315 51 51 ALA N N 127.085 0.1 1 316 52 52 ALA H H 8.119 0.02 1 317 52 52 ALA HA H 3.991 0.02 1 318 52 52 ALA HB H 1.099 0.02 1 319 52 52 ALA N N 131.563 0.1 1 stop_ save_