data_16024 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structrure of gallium subsituted ferredoxin ; _BMRB_accession_number 16024 _BMRB_flat_file_name bmr16024.str _Entry_type new _Submission_date 2008-11-06 _Accession_date 2008-11-06 _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 Xu Xingfu . . 2 Ubbink Marcellus . . 3 Knaff David B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 494 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-09-16 update BMRB 'complete entry citation' 2010-08-19 update BMRB 'update entry citation' 2010-07-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and functional characterization of the ga-substituted ferredoxin from Synechocystis sp. PCC6803, a mimic of the native protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20690702 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Xingfu . . 2 Scanu Sandra . . 3 Chung Jung-Sung . . 4 Hirasawa Masakazu . . 5 Knaff David B. . 6 Ubbink Marcellus . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 49 _Journal_issue 36 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7790 _Page_last 7797 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ga-substituted Ferredoxin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ferredoxin $entity_1 'GALLIUM (III) ION' $GA 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ferredoxin _Molecular_mass 10237.103 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; ASYTVKLITPDGESSIECSD DTYILDAAEEAGLDLPYSCR AGACSTCAGKITAGSVDQSD QSFLDDDQIEAGYVLTCVAY PTSDCTIETHKEEDLY ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 SER 3 TYR 4 THR 5 VAL 6 LYS 7 LEU 8 ILE 9 THR 10 PRO 11 ASP 12 GLY 13 GLU 14 SER 15 SER 16 ILE 17 GLU 18 CYS 19 SER 20 ASP 21 ASP 22 THR 23 TYR 24 ILE 25 LEU 26 ASP 27 ALA 28 ALA 29 GLU 30 GLU 31 ALA 32 GLY 33 LEU 34 ASP 35 LEU 36 PRO 37 TYR 38 SER 39 CYS 40 ARG 41 ALA 42 GLY 43 ALA 44 CYS 45 SER 46 THR 47 CYS 48 ALA 49 GLY 50 LYS 51 ILE 52 THR 53 ALA 54 GLY 55 SER 56 VAL 57 ASP 58 GLN 59 SER 60 ASP 61 GLN 62 SER 63 PHE 64 LEU 65 ASP 66 ASP 67 ASP 68 GLN 69 ILE 70 GLU 71 ALA 72 GLY 73 TYR 74 VAL 75 LEU 76 THR 77 CYS 78 VAL 79 ALA 80 TYR 81 PRO 82 THR 83 SER 84 ASP 85 CYS 86 THR 87 ILE 88 GLU 89 THR 90 HIS 91 LYS 92 GLU 93 GLU 94 ASP 95 LEU 96 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 1DOX "1h And 15n Sequential Assignment, Secondary Structure And Tertiary Fold Of [2fe-2s] Ferredoxin From Synechocystis Sp. Pcc 6803" 98.96 96 100.00 100.00 5.87e-59 PDB 1DOY "1h And 15n Sequential Assignment, Secondary Structure And Tertiary Fold Of [2fe-2s] Ferredoxin From Synechocystis Sp. Pcc 6803" 98.96 96 100.00 100.00 5.87e-59 PDB 1OFF "2fe-2s Ferredoxin From Synechocystis Sp. Pcc 6803" 100.00 97 100.00 100.00 5.93e-60 PDB 2KAJ "Nmr Structure Of Gallium Substituted Ferredoxin" 98.96 96 100.00 100.00 5.87e-59 PDB 2PVG "Crystal Srtucture Of The Binary Complex Between Ferredoxin And Ferredoxin:thioredoxin Reductase" 100.00 96 98.96 100.00 2.45e-59 PDB 2PVO "Crystal Srtucture Of The Ternary Complex Between Thioredoxin F, Ferredoxin, And Ferredoxin: Thioredoxin Reductase" 100.00 96 98.96 100.00 2.45e-59 PDB 5AUK "Crystal Structure Of The Ga-substituted Ferredoxin" 100.00 96 100.00 100.00 6.70e-60 DBJ BAA10197 "ferredoxin [Synechocystis sp. PCC 6803]" 100.00 97 100.00 100.00 5.93e-60 DBJ BAA24020 "ferredoxin I [Synechocystis sp. PCC 6803]" 100.00 97 100.00 100.00 5.93e-60 DBJ BAK50980 "ferredoxin [Synechocystis sp. PCC 6803]" 100.00 97 100.00 100.00 5.93e-60 DBJ BAL29978 "ferredoxin [Synechocystis sp. PCC 6803 substr. GT-I]" 100.00 97 100.00 100.00 5.93e-60 DBJ BAL33147 "ferredoxin [Synechocystis sp. PCC 6803 substr. PCC-N]" 100.00 97 100.00 100.00 5.93e-60 GB AAB22616 "apo-ferredoxin [Synechocystis sp., PCC 6803, Peptide, 96 aa]" 100.00 96 100.00 100.00 6.70e-60 GB AAB72025 "ferredoxin [Synechocystis sp. PCC 6803]" 100.00 97 100.00 100.00 5.93e-60 GB AGF52490 "ferredoxin [Synechocystis sp. PCC 6803]" 100.00 97 100.00 100.00 5.93e-60 GB AIE72625 "soluble [2Fe-2S] ferredoxin [Synechocystis sp. PCC 6714]" 100.00 97 98.96 100.00 1.31e-59 GB ALJ68421 "ferredoxin [Synechocystis sp. PCC 6803]" 100.00 97 100.00 100.00 5.93e-60 PRF 0812212A ferredoxin 100.00 96 98.96 100.00 1.44e-59 REF WP_010873424 "Ferredoxin-1 [Synechocystis sp. PCC 6803]" 100.00 97 100.00 100.00 5.93e-60 REF WP_028946897 "ferredoxin [Synechocystis sp. PCC 6714]" 100.00 97 98.96 100.00 1.31e-59 SP P00243 "RecName: Full=Ferredoxin" 100.00 97 98.96 100.00 1.31e-59 SP P27320 "RecName: Full=Ferredoxin-1; AltName: Full=Ferredoxin I" 100.00 97 100.00 100.00 5.93e-60 stop_ save_ ############# # Ligands # ############# save_GA _Saveframe_category ligand _Mol_type non-polymer _Name_common "GA (GALLIUM (III) ION)" _BMRB_code . _PDB_code GA _Molecular_mass 69.723 _Mol_charge 3 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 19:04:02 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons GA GA GA N 3 . ? 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 $entity_1 'Synechocystis sp. PCC 6803' 1148 Bacteria . Synechocystis 'Synechocystis sp. PCC 6803' 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 $entity_1 'recombinant technology' . . . . pRSET5A $GA 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample-2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AZARA _Saveframe_category software _Name AZARA _Version . loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version . loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 900 _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_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample-2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample-2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 50 . mM 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 18.50 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_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D 1H-1H NOESY' '2D 1H-1H 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 Ferredoxin _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 ALA HA H 3.762 0.007 1 2 1 1 ALA HB H 1.075 0.005 1 3 2 2 SER H H 7.966 0.004 1 4 2 2 SER HA H 4.461 0.008 1 5 2 2 SER HB2 H 3.328 0.015 2 6 2 2 SER N N 113.588 0.021 1 7 3 3 TYR H H 8.236 0.003 1 8 3 3 TYR HA H 4.838 0.005 1 9 3 3 TYR HB2 H 2.056 0.008 2 10 3 3 TYR HB3 H 3.120 0.006 2 11 3 3 TYR HD1 H 6.809 0.008 3 12 3 3 TYR HD2 H 6.809 0.008 3 13 3 3 TYR HE1 H 6.474 0.008 3 14 3 3 TYR HE2 H 6.474 0.008 3 15 3 3 TYR N N 122.597 0.021 1 16 4 4 THR H H 9.108 0.006 1 17 4 4 THR HA H 4.642 0.007 1 18 4 4 THR HB H 3.706 0.001 1 19 4 4 THR HG2 H 0.956 0.003 1 20 4 4 THR N N 118.947 0.025 1 21 5 5 VAL H H 9.394 0.004 1 22 5 5 VAL HA H 4.690 0.002 1 23 5 5 VAL HB H 1.900 0.008 1 24 5 5 VAL HG1 H 0.675 0.011 2 25 5 5 VAL HG2 H 0.762 0.009 2 26 5 5 VAL N N 131.643 0.027 1 27 6 6 LYS H H 9.234 0.009 1 28 6 6 LYS HA H 4.688 0.007 1 29 6 6 LYS HB2 H 1.657 0.007 2 30 6 6 LYS HB3 H 1.804 0.010 2 31 6 6 LYS HD2 H 1.468 0.002 2 32 6 6 LYS HD3 H 1.461 0.004 2 33 6 6 LYS HE2 H 2.654 0.000 2 34 6 6 LYS HE3 H 2.707 0.001 2 35 6 6 LYS HG2 H 1.076 0.003 2 36 6 6 LYS HG3 H 1.241 0.007 2 37 6 6 LYS N N 129.689 0.109 1 38 7 7 LEU H H 8.972 0.005 1 39 7 7 LEU HA H 5.229 0.009 1 40 7 7 LEU HB2 H 0.976 0.004 2 41 7 7 LEU HB3 H 1.729 0.006 2 42 7 7 LEU HD1 H 0.541 0.004 2 43 7 7 LEU HG H 1.480 0.003 1 44 7 7 LEU N N 126.944 0.013 1 45 8 8 ILE H H 9.005 0.007 1 46 8 8 ILE HA H 4.210 0.002 1 47 8 8 ILE HB H 1.836 0.005 1 48 8 8 ILE HD1 H 0.661 0.004 1 49 8 8 ILE HG12 H 0.971 0.011 2 50 8 8 ILE HG13 H 1.328 0.008 2 51 8 8 ILE HG2 H 0.778 0.002 1 52 8 8 ILE N N 124.877 0.027 1 53 9 9 THR H H 8.276 0.007 1 54 9 9 THR HA H 5.495 0.010 1 55 9 9 THR HB H 4.428 0.003 1 56 9 9 THR HG2 H 1.201 0.011 1 57 9 9 THR N N 121.966 0.028 1 58 10 10 PRO HA H 4.130 0.013 1 59 10 10 PRO HB2 H 1.440 0.000 2 60 10 10 PRO HB3 H 2.163 0.000 2 61 10 10 PRO HD2 H 2.915 0.006 2 62 10 10 PRO HD3 H 3.334 0.003 2 63 10 10 PRO HG2 H 1.261 0.002 2 64 10 10 PRO HG3 H 1.578 0.000 2 65 11 11 ASP H H 7.504 0.004 1 66 11 11 ASP HA H 4.618 0.005 1 67 11 11 ASP HB2 H 2.152 0.001 2 68 11 11 ASP HB3 H 2.635 0.004 2 69 11 11 ASP N N 112.588 0.038 1 70 12 12 GLY H H 7.481 0.002 1 71 12 12 GLY HA2 H 3.700 0.006 2 72 12 12 GLY HA3 H 4.358 0.006 2 73 12 12 GLY N N 108.807 0.015 1 74 13 13 GLU H H 8.498 0.003 1 75 13 13 GLU HA H 5.273 0.003 1 76 13 13 GLU HB2 H 1.810 0.007 2 77 13 13 GLU HB3 H 1.835 0.000 2 78 13 13 GLU HG2 H 1.950 0.007 2 79 13 13 GLU HG3 H 2.044 0.005 2 80 13 13 GLU N N 121.572 0.014 1 81 14 14 SER H H 9.039 0.008 1 82 14 14 SER HA H 4.679 0.003 1 83 14 14 SER HB2 H 3.479 0.002 2 84 14 14 SER HB3 H 3.702 0.002 2 85 14 14 SER N N 121.129 0.065 1 86 15 15 SER H H 8.579 0.008 1 87 15 15 SER HA H 5.350 0.010 1 88 15 15 SER HB2 H 3.477 0.012 2 89 15 15 SER HB3 H 3.509 0.007 2 90 15 15 SER N N 119.207 0.007 1 91 16 16 ILE H H 8.962 0.005 1 92 16 16 ILE HA H 4.671 0.003 1 93 16 16 ILE HB H 1.798 0.001 1 94 16 16 ILE HD1 H 0.547 0.006 1 95 16 16 ILE HG12 H 1.048 0.006 2 96 16 16 ILE HG13 H 1.170 0.005 2 97 16 16 ILE HG2 H 0.667 0.006 1 98 16 16 ILE N N 120.259 0.009 1 99 17 17 GLU H H 8.345 0.003 1 100 17 17 GLU HA H 4.861 0.007 1 101 17 17 GLU HB2 H 1.700 0.005 2 102 17 17 GLU HB3 H 1.706 0.005 2 103 17 17 GLU HG2 H 1.959 0.006 2 104 17 17 GLU HG3 H 2.012 0.006 2 105 17 17 GLU N N 121.744 0.065 1 106 18 18 CYS H H 9.156 0.004 1 107 18 18 CYS HA H 4.562 0.004 1 108 18 18 CYS HB2 H 1.776 0.005 2 109 18 18 CYS HB3 H 2.714 0.003 2 110 18 18 CYS N N 125.733 0.007 1 111 19 19 SER H H 8.809 0.004 1 112 19 19 SER HA H 4.689 0.010 1 113 19 19 SER HB2 H 3.887 0.000 2 114 19 19 SER HB3 H 3.950 0.014 2 115 19 19 SER N N 125.060 0.018 1 116 20 20 ASP H H 8.298 0.006 1 117 20 20 ASP HA H 4.358 0.005 1 118 20 20 ASP HB2 H 2.585 0.001 2 119 20 20 ASP HB3 H 3.179 0.001 2 120 20 20 ASP N N 119.411 0.012 1 121 21 21 ASP H H 7.677 0.003 1 122 21 21 ASP HA H 3.987 0.008 1 123 21 21 ASP HB2 H 2.176 0.004 2 124 21 21 ASP HB3 H 2.735 0.004 2 125 21 21 ASP N N 116.687 0.006 1 126 22 22 THR H H 7.798 0.003 1 127 22 22 THR HA H 4.404 0.005 1 128 22 22 THR HB H 4.122 0.002 1 129 22 22 THR HG2 H 1.332 0.005 1 130 22 22 THR N N 120.176 0.027 1 131 23 23 TYR H H 8.461 0.005 1 132 23 23 TYR HA H 4.557 0.008 1 133 23 23 TYR HB2 H 2.568 0.004 2 134 23 23 TYR HB3 H 2.638 0.012 2 135 23 23 TYR HD1 H 6.200 0.000 3 136 23 23 TYR HD2 H 6.200 0.000 3 137 23 23 TYR N N 123.891 0.022 1 138 24 24 ILE H H 9.058 0.004 1 139 24 24 ILE HA H 3.677 0.001 1 140 24 24 ILE HB H 1.732 0.008 1 141 24 24 ILE HD1 H 0.580 0.007 1 142 24 24 ILE HG12 H 1.104 0.014 2 143 24 24 ILE HG13 H 1.841 0.000 2 144 24 24 ILE HG2 H 0.607 0.009 1 145 24 24 ILE N N 120.865 0.028 1 146 25 25 LEU H H 7.142 0.004 1 147 25 25 LEU HA H 3.719 0.007 1 148 25 25 LEU HB2 H 0.796 0.009 2 149 25 25 LEU HB3 H 1.606 0.014 2 150 25 25 LEU HD1 H 0.354 0.006 2 151 25 25 LEU HD2 H 0.687 0.005 2 152 25 25 LEU HG H 1.263 0.004 1 153 25 25 LEU N N 114.944 0.024 1 154 26 26 ASP H H 6.622 0.006 1 155 26 26 ASP HA H 4.162 0.015 1 156 26 26 ASP HB2 H 2.601 0.002 2 157 26 26 ASP HB3 H 2.812 0.007 2 158 26 26 ASP N N 116.817 0.014 1 159 27 27 ALA H H 7.950 0.003 1 160 27 27 ALA HA H 4.148 0.006 1 161 27 27 ALA HB H 1.553 0.010 1 162 27 27 ALA N N 123.239 0.015 1 163 28 28 ALA H H 8.590 0.008 1 164 28 28 ALA HA H 3.822 0.011 1 165 28 28 ALA HB H 1.345 0.006 1 166 28 28 ALA N N 122.781 0.078 1 167 29 29 GLU H H 8.403 0.011 1 168 29 29 GLU HA H 4.152 0.005 1 169 29 29 GLU HB2 H 2.170 0.002 2 170 29 29 GLU HB3 H 2.242 0.001 2 171 29 29 GLU HG2 H 1.934 0.004 2 172 29 29 GLU HG3 H 2.466 0.002 2 173 29 29 GLU N N 119.365 0.043 1 174 30 30 GLU H H 8.079 0.004 1 175 30 30 GLU HA H 3.970 0.008 1 176 30 30 GLU HB2 H 2.067 0.002 2 177 30 30 GLU HB3 H 2.072 0.001 2 178 30 30 GLU HG2 H 2.239 0.007 2 179 30 30 GLU HG3 H 2.341 0.003 2 180 30 30 GLU N N 122.489 0.022 1 181 31 31 ALA H H 7.342 0.003 1 182 31 31 ALA HA H 4.334 0.011 1 183 31 31 ALA HB H 1.496 0.005 1 184 31 31 ALA N N 119.296 0.032 1 185 32 32 GLY H H 7.782 0.004 1 186 32 32 GLY HA2 H 3.674 0.008 2 187 32 32 GLY HA3 H 4.119 0.012 2 188 32 32 GLY N N 106.642 0.032 1 189 33 33 LEU H H 7.988 0.002 1 190 33 33 LEU HA H 4.313 0.003 1 191 33 33 LEU HB2 H 1.175 0.003 2 192 33 33 LEU HB3 H 1.427 0.011 2 193 33 33 LEU HD1 H 0.711 0.003 2 194 33 33 LEU HD2 H 0.739 0.001 2 195 33 33 LEU HG H 1.492 0.002 1 196 33 33 LEU N N 121.565 0.015 1 197 34 34 ASP H H 8.446 0.005 1 198 34 34 ASP HA H 4.797 0.012 1 199 34 34 ASP HB2 H 2.418 0.005 2 200 34 34 ASP HB3 H 2.642 0.003 2 201 34 34 ASP N N 122.453 0.009 1 202 35 35 LEU H H 7.930 0.005 1 203 35 35 LEU HA H 4.516 0.007 1 204 35 35 LEU HB2 H 1.316 0.003 2 205 35 35 LEU HB3 H 1.844 0.004 2 206 35 35 LEU HD1 H 0.688 0.003 2 207 35 35 LEU HD2 H 0.870 0.006 2 208 35 35 LEU HG H 1.488 0.003 1 209 35 35 LEU N N 124.239 0.022 1 210 36 36 PRO HA H 4.226 0.006 1 211 36 36 PRO HB2 H 1.610 0.010 2 212 36 36 PRO HB3 H 1.885 0.001 2 213 36 36 PRO HD2 H 2.767 0.009 2 214 36 36 PRO HD3 H 2.985 0.001 2 215 36 36 PRO HG2 H 1.435 0.002 2 216 36 36 PRO HG3 H 1.700 0.009 2 217 37 37 TYR H H 7.495 0.004 1 218 37 37 TYR HA H 4.173 0.009 1 219 37 37 TYR HB2 H 2.606 0.010 2 220 37 37 TYR HB3 H 3.070 0.009 2 221 37 37 TYR HD1 H 6.837 0.006 3 222 37 37 TYR HD2 H 6.837 0.006 3 223 37 37 TYR HE1 H 6.811 0.014 3 224 37 37 TYR HE2 H 6.811 0.014 3 225 37 37 TYR N N 111.460 0.023 1 226 38 38 SER H H 8.580 0.005 1 227 38 38 SER HA H 4.162 0.004 1 228 38 38 SER HB2 H 3.672 0.002 2 229 38 38 SER HB3 H 3.701 0.015 2 230 38 38 SER N N 115.523 0.024 1 231 39 39 CYS H H 7.523 0.006 1 232 39 39 CYS HA H 4.321 0.012 1 233 39 39 CYS HB2 H 2.975 0.012 2 234 39 39 CYS HB3 H 3.127 0.002 2 235 39 39 CYS N N 125.866 0.022 1 236 40 40 ARG H H 9.841 0.006 1 237 40 40 ARG HA H 4.086 0.006 1 238 40 40 ARG HB2 H 1.362 0.007 2 239 40 40 ARG HB3 H 2.228 0.004 2 240 40 40 ARG HD2 H 2.515 0.000 2 241 40 40 ARG HD3 H 2.722 0.012 2 242 40 40 ARG HE H 7.043 0.004 1 243 40 40 ARG HG2 H 1.221 0.011 2 244 40 40 ARG HG3 H 1.267 0.002 2 245 40 40 ARG N N 127.385 0.023 1 246 40 40 ARG NE N 107.001 0.029 1 247 41 41 ALA H H 9.659 0.004 1 248 41 41 ALA HA H 4.539 0.004 1 249 41 41 ALA HB H 1.217 0.005 1 250 41 41 ALA N N 125.466 0.022 1 251 42 42 GLY H H 7.800 0.007 1 252 42 42 GLY HA2 H 3.750 0.007 2 253 42 42 GLY HA3 H 3.924 0.006 2 254 42 42 GLY N N 114.096 0.023 1 255 43 43 ALA H H 6.678 0.005 1 256 43 43 ALA HA H 4.678 0.009 1 257 43 43 ALA HB H 1.214 0.004 1 258 43 43 ALA N N 124.639 0.007 1 259 44 44 CYS H H 7.727 0.002 1 260 44 44 CYS HA H 3.855 0.003 1 261 44 44 CYS HB2 H 2.839 0.007 2 262 44 44 CYS HB3 H 2.917 0.008 2 263 44 44 CYS N N 127.156 0.012 1 264 45 45 SER H H 6.954 0.005 1 265 45 45 SER HA H 4.231 0.009 1 266 45 45 SER HB2 H 3.257 0.000 2 267 45 45 SER HB3 H 3.254 0.003 2 268 45 45 SER N N 103.429 0.008 1 269 46 46 THR H H 9.309 0.003 1 270 46 46 THR HA H 3.922 0.003 1 271 46 46 THR HB H 3.607 0.009 1 272 46 46 THR HG2 H 0.809 0.005 1 273 46 46 THR N N 123.915 0.009 1 274 47 47 CYS H H 7.046 0.007 1 275 47 47 CYS HA H 4.824 0.008 1 276 47 47 CYS HB2 H 2.692 0.005 2 277 47 47 CYS HB3 H 3.424 0.016 2 278 47 47 CYS N N 114.207 0.007 1 279 48 48 ALA H H 7.278 0.006 1 280 48 48 ALA HA H 4.779 0.009 1 281 48 48 ALA HB H 1.130 0.011 1 282 48 48 ALA N N 127.272 0.028 1 283 49 49 GLY H H 9.697 0.005 1 284 49 49 GLY HA2 H 3.208 0.004 2 285 49 49 GLY HA3 H 4.733 0.018 2 286 49 49 GLY N N 112.445 0.009 1 287 50 50 LYS H H 9.381 0.004 1 288 50 50 LYS HA H 4.740 0.004 1 289 50 50 LYS HB2 H 1.564 0.004 2 290 50 50 LYS HB3 H 1.566 0.006 2 291 50 50 LYS HD2 H 1.195 0.000 2 292 50 50 LYS HD3 H 1.200 0.004 2 293 50 50 LYS HE2 H 2.450 0.000 2 294 50 50 LYS HE3 H 2.521 0.000 2 295 50 50 LYS HG2 H 0.352 0.002 2 296 50 50 LYS HG3 H 0.695 0.004 2 297 50 50 LYS N N 122.147 0.021 1 298 51 51 ILE H H 9.575 0.004 1 299 51 51 ILE HA H 4.512 0.006 1 300 51 51 ILE HB H 1.370 0.005 1 301 51 51 ILE HD1 H 0.504 0.006 1 302 51 51 ILE HG12 H 0.598 0.002 2 303 51 51 ILE HG13 H 1.585 0.003 2 304 51 51 ILE HG2 H 0.696 0.006 1 305 51 51 ILE N N 129.156 0.015 1 306 52 52 THR H H 8.584 0.004 1 307 52 52 THR HA H 4.335 0.004 1 308 52 52 THR HB H 4.179 0.004 1 309 52 52 THR HG2 H 0.855 0.007 1 310 52 52 THR N N 118.396 0.029 1 311 53 53 ALA H H 7.557 0.006 1 312 53 53 ALA HA H 4.364 0.008 1 313 53 53 ALA HB H 1.265 0.002 1 314 53 53 ALA N N 124.335 0.008 1 315 54 54 GLY H H 8.455 0.002 1 316 54 54 GLY HA2 H 3.552 0.001 2 317 54 54 GLY HA3 H 4.375 0.006 2 318 54 54 GLY N N 108.287 0.022 1 319 55 55 SER H H 7.610 0.002 1 320 55 55 SER HA H 4.588 0.006 1 321 55 55 SER HB2 H 3.396 0.010 2 322 55 55 SER HB3 H 3.525 0.000 2 323 55 55 SER N N 111.848 0.008 1 324 56 56 VAL H H 8.217 0.007 1 325 56 56 VAL HA H 4.948 0.005 1 326 56 56 VAL HB H 1.832 0.004 1 327 56 56 VAL HG1 H 0.543 0.014 2 328 56 56 VAL HG2 H 0.613 0.005 2 329 56 56 VAL N N 110.130 0.048 1 330 57 57 ASP H H 9.468 0.006 1 331 57 57 ASP HA H 4.862 0.003 1 332 57 57 ASP HB2 H 2.540 0.005 2 333 57 57 ASP HB3 H 2.902 0.002 2 334 57 57 ASP N N 120.485 0.011 1 335 58 58 GLN H H 9.135 0.003 1 336 58 58 GLN HA H 5.464 0.006 1 337 58 58 GLN HB2 H 1.205 0.001 2 338 58 58 GLN HB3 H 2.245 0.003 2 339 58 58 GLN HE21 H 6.709 0.004 2 340 58 58 GLN HE22 H 7.012 0.003 2 341 58 58 GLN HG2 H 2.100 0.006 2 342 58 58 GLN HG3 H 2.284 0.004 2 343 58 58 GLN N N 123.975 0.029 1 344 58 58 GLN NE2 N 107.758 0.023 1 345 59 59 SER H H 8.277 0.003 1 346 59 59 SER HA H 4.087 0.008 1 347 59 59 SER HB2 H 3.920 0.000 2 348 59 59 SER HB3 H 3.952 0.014 2 349 59 59 SER N N 117.507 0.018 1 350 60 60 ASP H H 8.677 0.004 1 351 60 60 ASP HA H 4.619 0.005 1 352 60 60 ASP HB2 H 2.465 0.005 2 353 60 60 ASP HB3 H 2.761 0.002 2 354 60 60 ASP N N 119.047 0.015 1 355 61 61 GLN H H 8.389 0.004 1 356 61 61 GLN HA H 4.257 0.001 1 357 61 61 GLN HB2 H 3.036 0.002 2 358 61 61 GLN HB3 H 3.039 0.002 2 359 61 61 GLN HE21 H 6.791 0.003 2 360 61 61 GLN HE22 H 7.316 0.005 2 361 61 61 GLN HG2 H 2.713 0.006 2 362 61 61 GLN HG3 H 2.722 0.001 2 363 61 61 GLN N N 122.717 0.036 1 364 61 61 GLN NE2 N 110.670 0.023 1 365 62 62 SER H H 8.975 0.003 1 366 62 62 SER HB2 H 3.562 0.004 2 367 62 62 SER HB3 H 3.822 0.011 2 368 62 62 SER N N 114.921 0.011 1 369 63 63 PHE H H 7.580 0.003 1 370 63 63 PHE HA H 4.249 0.004 1 371 63 63 PHE HB2 H 2.673 0.003 2 372 63 63 PHE HB3 H 2.761 0.010 2 373 63 63 PHE HD1 H 6.731 0.004 3 374 63 63 PHE HD2 H 6.731 0.004 3 375 63 63 PHE HE1 H 7.155 0.000 3 376 63 63 PHE HE2 H 7.155 0.000 3 377 63 63 PHE HZ H 7.047 0.001 1 378 63 63 PHE N N 123.208 0.029 1 379 64 64 LEU H H 10.338 0.005 1 380 64 64 LEU HA H 4.194 0.005 1 381 64 64 LEU HB2 H 1.173 0.006 2 382 64 64 LEU HB3 H 1.549 0.006 2 383 64 64 LEU HD1 H 0.535 0.004 2 384 64 64 LEU HD2 H 0.607 0.008 2 385 64 64 LEU HG H 1.642 0.009 1 386 64 64 LEU N N 121.289 0.057 1 387 65 65 ASP H H 8.601 0.006 1 388 65 65 ASP HA H 4.478 0.003 1 389 65 65 ASP HB2 H 2.455 0.002 2 390 65 65 ASP HB3 H 2.989 0.004 2 391 65 65 ASP N N 122.687 0.070 1 392 66 66 ASP H H 8.243 0.002 1 393 66 66 ASP HA H 4.166 0.005 1 394 66 66 ASP HB2 H 2.430 0.008 2 395 66 66 ASP HB3 H 2.574 0.009 2 396 66 66 ASP N N 116.647 0.020 1 397 67 67 ASP H H 8.053 0.004 1 398 67 67 ASP HA H 4.278 0.010 1 399 67 67 ASP HB2 H 2.497 0.014 2 400 67 67 ASP HB3 H 2.682 0.006 2 401 67 67 ASP N N 121.176 0.013 1 402 68 68 GLN H H 8.598 0.006 1 403 68 68 GLN HA H 4.125 0.000 1 404 68 68 GLN HB2 H 2.374 0.016 2 405 68 68 GLN HB3 H 2.352 0.005 2 406 68 68 GLN HE21 H 6.325 0.003 2 407 68 68 GLN HE22 H 7.292 0.006 2 408 68 68 GLN HG2 H 2.037 0.006 2 409 68 68 GLN HG3 H 2.607 0.012 2 410 68 68 GLN N N 123.076 0.152 1 411 68 68 GLN NE2 N 110.764 0.020 1 412 69 69 ILE H H 8.301 0.004 1 413 69 69 ILE HA H 3.848 0.014 1 414 69 69 ILE HB H 1.880 0.003 1 415 69 69 ILE HD1 H 0.614 0.006 1 416 69 69 ILE HG12 H 0.908 0.001 2 417 69 69 ILE HG13 H 1.505 0.002 2 418 69 69 ILE HG2 H 0.831 0.015 1 419 69 69 ILE N N 120.914 0.021 1 420 70 70 GLU H H 8.333 0.005 1 421 70 70 GLU HA H 3.929 0.003 1 422 70 70 GLU HB2 H 2.059 0.005 2 423 70 70 GLU HB3 H 2.086 0.000 2 424 70 70 GLU HG2 H 2.224 0.010 2 425 70 70 GLU HG3 H 2.272 0.000 2 426 70 70 GLU N N 123.826 0.018 1 427 71 71 ALA H H 7.564 0.003 1 428 71 71 ALA HA H 4.159 0.004 1 429 71 71 ALA HB H 1.559 0.002 1 430 71 71 ALA N N 119.261 0.026 1 431 72 72 GLY H H 7.618 0.004 1 432 72 72 GLY HA2 H 3.579 0.007 2 433 72 72 GLY HA3 H 4.081 0.011 2 434 72 72 GLY N N 103.723 0.019 1 435 73 73 TYR H H 7.825 0.006 1 436 73 73 TYR HA H 4.874 0.012 1 437 73 73 TYR HB2 H 2.479 0.006 2 438 73 73 TYR HB3 H 2.646 0.006 2 439 73 73 TYR HD1 H 7.156 0.006 3 440 73 73 TYR HD2 H 7.156 0.006 3 441 73 73 TYR HE1 H 6.589 0.003 3 442 73 73 TYR HE2 H 6.589 0.003 3 443 73 73 TYR N N 118.814 0.010 1 444 74 74 VAL H H 8.556 0.003 1 445 74 74 VAL HA H 4.802 0.011 1 446 74 74 VAL HB H 1.543 0.007 1 447 74 74 VAL HG1 H 0.434 0.004 2 448 74 74 VAL HG2 H 0.501 0.013 2 449 74 74 VAL N N 116.772 0.018 1 450 75 75 LEU H H 8.126 0.004 1 451 75 75 LEU HA H 4.579 0.008 1 452 75 75 LEU HB2 H 1.181 0.009 2 453 75 75 LEU HB3 H 1.677 0.007 2 454 75 75 LEU HD1 H 0.806 0.011 2 455 75 75 LEU HD2 H 1.398 0.008 2 456 75 75 LEU HG H 1.646 0.012 1 457 75 75 LEU N N 126.368 0.019 1 458 76 76 THR H H 6.732 0.007 1 459 76 76 THR HA H 3.377 0.005 1 460 76 76 THR HB H 3.752 0.005 1 461 76 76 THR HG2 H 1.076 0.002 1 462 76 76 THR N N 115.534 0.027 1 463 77 77 CYS H H 8.559 0.003 1 464 77 77 CYS HA H 4.221 0.005 1 465 77 77 CYS HB2 H 2.202 0.006 2 466 77 77 CYS HB3 H 2.687 0.008 2 467 77 77 CYS N N 118.802 0.022 1 468 78 78 VAL H H 6.706 0.004 1 469 78 78 VAL HA H 2.948 0.005 1 470 78 78 VAL HB H 2.127 0.006 1 471 78 78 VAL HG1 H 0.293 0.005 2 472 78 78 VAL HG2 H 0.479 0.007 2 473 78 78 VAL N N 112.098 0.012 1 474 79 79 ALA H H 6.169 0.007 1 475 79 79 ALA HA H 4.918 0.010 1 476 79 79 ALA HB H 0.841 0.006 1 477 79 79 ALA N N 121.256 0.019 1 478 80 80 TYR H H 8.918 0.004 1 479 80 80 TYR HA H 5.293 0.004 1 480 80 80 TYR HB2 H 2.660 0.006 2 481 80 80 TYR HB3 H 3.009 0.007 2 482 80 80 TYR HD1 H 6.203 0.013 3 483 80 80 TYR HD2 H 6.203 0.013 3 484 80 80 TYR HE1 H 6.868 0.004 3 485 80 80 TYR HE2 H 6.868 0.004 3 486 80 80 TYR N N 123.061 0.077 1 487 81 81 PRO HA H 4.267 0.000 1 488 81 81 PRO HB2 H 1.846 0.001 2 489 81 81 PRO HB3 H 3.056 0.010 2 490 81 81 PRO HG2 H 2.132 0.000 2 491 81 81 PRO HG3 H 2.709 0.001 2 492 82 82 THR H H 8.251 0.004 1 493 82 82 THR HA H 4.197 0.004 1 494 82 82 THR HB H 4.296 0.006 1 495 82 82 THR HG2 H 0.975 0.002 1 496 82 82 THR N N 110.129 0.056 1 497 83 83 SER H H 7.485 0.005 1 498 83 83 SER HA H 3.311 0.006 1 499 83 83 SER HB2 H 3.558 0.002 2 500 83 83 SER HB3 H 3.858 0.003 2 501 83 83 SER N N 115.787 0.007 1 502 84 84 ASP H H 8.436 0.005 1 503 84 84 ASP HA H 4.990 0.007 1 504 84 84 ASP HB2 H 2.434 0.002 2 505 84 84 ASP HB3 H 2.869 0.002 2 506 84 84 ASP N N 119.885 0.009 1 507 85 85 CYS H H 8.603 0.002 1 508 85 85 CYS HA H 4.994 0.006 1 509 85 85 CYS HB2 H 2.810 0.007 2 510 85 85 CYS HB3 H 2.856 0.008 2 511 85 85 CYS N N 120.723 0.024 1 512 86 86 THR H H 8.337 0.005 1 513 86 86 THR HA H 5.299 0.008 1 514 86 86 THR HB H 3.827 0.005 1 515 86 86 THR HG2 H 0.949 0.005 1 516 86 86 THR N N 117.252 0.017 1 517 87 87 ILE H H 9.211 0.003 1 518 87 87 ILE HA H 4.679 0.006 1 519 87 87 ILE HB H 1.461 0.008 1 520 87 87 ILE HD1 H 0.523 0.008 1 521 87 87 ILE HG12 H 0.700 0.009 2 522 87 87 ILE HG13 H 1.266 0.006 2 523 87 87 ILE HG2 H 0.327 0.005 1 524 87 87 ILE N N 126.291 0.008 1 525 88 88 GLU H H 9.300 0.005 1 526 88 88 GLU HA H 5.061 0.005 1 527 88 88 GLU HB2 H 1.961 0.007 2 528 88 88 GLU HB3 H 1.955 0.002 2 529 88 88 GLU HG2 H 2.027 0.004 2 530 88 88 GLU HG3 H 2.256 0.004 2 531 88 88 GLU N N 127.001 0.012 1 532 89 89 THR H H 8.250 0.004 1 533 89 89 THR HA H 4.395 0.006 1 534 89 89 THR HB H 4.609 0.008 1 535 89 89 THR HG2 H 0.950 0.008 1 536 89 89 THR N N 115.241 0.016 1 537 90 90 HIS H H 9.253 0.003 1 538 90 90 HIS HA H 4.454 0.010 1 539 90 90 HIS HB2 H 3.184 0.002 2 540 90 90 HIS HB3 H 3.189 0.003 2 541 90 90 HIS HD1 H 7.058 0.000 1 542 90 90 HIS HE1 H 7.664 0.000 1 543 90 90 HIS N N 113.336 0.018 1 544 91 91 LYS H H 7.336 0.003 1 545 91 91 LYS HA H 4.626 0.006 1 546 91 91 LYS HB2 H 1.086 0.006 2 547 91 91 LYS HB3 H 2.257 0.006 2 548 91 91 LYS HD2 H 1.272 0.003 2 549 91 91 LYS HD3 H 1.582 0.003 2 550 91 91 LYS HE2 H 2.771 0.002 2 551 91 91 LYS HE3 H 2.937 0.001 2 552 91 91 LYS HG2 H 1.148 0.006 2 553 91 91 LYS HG3 H 1.276 0.001 2 554 91 91 LYS N N 113.841 0.007 1 555 92 92 GLU H H 8.312 0.004 1 556 92 92 GLU HA H 3.519 0.006 1 557 92 92 GLU HB2 H 1.831 0.014 2 558 92 92 GLU HB3 H 1.929 0.005 2 559 92 92 GLU HG2 H 2.029 0.004 2 560 92 92 GLU HG3 H 2.243 0.002 2 561 92 92 GLU N N 121.882 0.073 1 562 93 93 GLU H H 8.539 0.007 1 563 93 93 GLU HA H 3.714 0.006 1 564 93 93 GLU HB2 H 1.910 0.007 2 565 93 93 GLU HB3 H 1.947 0.000 2 566 93 93 GLU HG2 H 2.149 0.000 2 567 93 93 GLU HG3 H 2.196 0.007 2 568 93 93 GLU N N 113.232 0.026 1 569 94 94 ASP H H 7.760 0.003 1 570 94 94 ASP HA H 4.242 0.003 1 571 94 94 ASP HB2 H 2.682 0.007 2 572 94 94 ASP HB3 H 2.798 0.006 2 573 94 94 ASP N N 119.258 0.028 1 574 95 95 LEU H H 7.606 0.005 1 575 95 95 LEU HA H 3.803 0.007 1 576 95 95 LEU HB2 H 1.117 0.006 2 577 95 95 LEU HB3 H 1.508 0.002 2 578 95 95 LEU HD1 H -0.162 0.008 2 579 95 95 LEU HD2 H 0.472 0.003 2 580 95 95 LEU HG H 1.058 0.015 1 581 95 95 LEU N N 117.738 0.086 1 582 96 96 TYR H H 6.921 0.003 1 583 96 96 TYR HA H 4.241 0.003 1 584 96 96 TYR HB2 H 2.629 0.001 2 585 96 96 TYR HB3 H 3.023 0.003 2 586 96 96 TYR HD1 H 6.992 0.000 3 587 96 96 TYR HD2 H 6.992 0.000 3 588 96 96 TYR HE1 H 6.645 0.002 3 589 96 96 TYR HE2 H 6.645 0.002 3 590 96 96 TYR N N 123.791 0.008 1 stop_ save_