data_6948 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift assignments for monomeric E. coli Ferric Uptake Regulator (Fur). ; _BMRB_accession_number 6948 _BMRB_flat_file_name bmr6948.str _Entry_type original _Submission_date 2006-01-24 _Accession_date 2006-01-24 _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 Pecqueur Ludovic . . 2 D'Autreaux Benoit . . 3 Brutscher Bernhard . . 4 Michaud-Soret Isabelle . . 5 Bersch Beate . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 116 "13C chemical shifts" 317 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-05-12 update author 'add disulfide bonds' 2006-05-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural changes of E. coli Ferric uptake regulator during metal-dependent dimerization and activation explored by NMR and X-ray crystallography ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16690618 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pecqueur Ludovic . . 2 D'Autreaux Benoit . . 3 Dupuy Jerome . . 4 Nicolet Yvain . . 5 Jacquamet Lilian . . 6 Brutscher Bernhard . . 7 Michaud-Soret Isabelle . . 8 Bersch Beate . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 281 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 21286 _Page_last 21295 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Fur _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Fur monomer' $Fur stop_ _System_molecular_weight 17000 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Fur monomer' stop_ loop_ _Biological_function 'the dimeric protein is a transcriptional regulator, activity of monomeric form not yet defined' stop_ _Database_query_date . _Details 'Fur monomer' save_ ######################## # Monomeric polymers # ######################## save_Fur _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Fur _Molecular_mass 17000 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 147 _Mol_residue_sequence ; TDNNTALKKAGLKVTLPRLK ILEVLQEPDNHHVSAEDLYK RLIDMGEEIGLATVYRVLNQ FDDAGIVTRHNFEGGKSVFE LTQQHHHDHLICLDCGKVIE FSDDSIEARQREIAAKHGIR LTNHSLYLYGHCAEGDCRED EHAHEGK ; loop_ _Residue_seq_code _Residue_label 1 THR 2 ASP 3 ASN 4 ASN 5 THR 6 ALA 7 LEU 8 LYS 9 LYS 10 ALA 11 GLY 12 LEU 13 LYS 14 VAL 15 THR 16 LEU 17 PRO 18 ARG 19 LEU 20 LYS 21 ILE 22 LEU 23 GLU 24 VAL 25 LEU 26 GLN 27 GLU 28 PRO 29 ASP 30 ASN 31 HIS 32 HIS 33 VAL 34 SER 35 ALA 36 GLU 37 ASP 38 LEU 39 TYR 40 LYS 41 ARG 42 LEU 43 ILE 44 ASP 45 MET 46 GLY 47 GLU 48 GLU 49 ILE 50 GLY 51 LEU 52 ALA 53 THR 54 VAL 55 TYR 56 ARG 57 VAL 58 LEU 59 ASN 60 GLN 61 PHE 62 ASP 63 ASP 64 ALA 65 GLY 66 ILE 67 VAL 68 THR 69 ARG 70 HIS 71 ASN 72 PHE 73 GLU 74 GLY 75 GLY 76 LYS 77 SER 78 VAL 79 PHE 80 GLU 81 LEU 82 THR 83 GLN 84 GLN 85 HIS 86 HIS 87 HIS 88 ASP 89 HIS 90 LEU 91 ILE 92 CYS 93 LEU 94 ASP 95 CYS 96 GLY 97 LYS 98 VAL 99 ILE 100 GLU 101 PHE 102 SER 103 ASP 104 ASP 105 SER 106 ILE 107 GLU 108 ALA 109 ARG 110 GLN 111 ARG 112 GLU 113 ILE 114 ALA 115 ALA 116 LYS 117 HIS 118 GLY 119 ILE 120 ARG 121 LEU 122 THR 123 ASN 124 HIS 125 SER 126 LEU 127 TYR 128 LEU 129 TYR 130 GLY 131 HIS 132 CYS 133 ALA 134 GLU 135 GLY 136 ASP 137 CYS 138 ARG 139 GLU 140 ASP 141 GLU 142 HIS 143 ALA 144 HIS 145 GLU 146 GLY 147 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-18 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 6947 Fur 100.00 147 100.00 100.00 3.14e-102 PDB 2FU4 "Crystal Structure Of The Dna Binding Domain Of E.Coli Fur (Ferric Uptake Regulator)" 55.78 83 100.00 100.00 6.03e-51 DBJ BAA35331 "DNA-binding transcriptional dual regulator [Escherichia coli str. K-12 substr. W3110]" 100.00 148 100.00 100.00 2.32e-102 DBJ BAB34137 "negative regulator [Escherichia coli O157:H7 str. Sakai]" 100.00 148 100.00 100.00 2.32e-102 DBJ BAG76269 "ferric uptake regulator [Escherichia coli SE11]" 100.00 148 100.00 100.00 2.32e-102 DBJ BAI24074 "DNA-binding transcriptional dual regulator Fur of siderophore biosynthesis and transport [Escherichia coli O26:H11 str. 11368]" 100.00 148 100.00 100.00 2.32e-102 DBJ BAI29542 "DNA-binding transcriptional dual regulator Fur of siderophore biosynthesis and transport [Escherichia coli O103:H2 str. 12009]" 100.00 148 100.00 100.00 2.32e-102 EMBL CAA26429 "fur protein [Escherichia coli]" 100.00 148 100.00 100.00 2.32e-102 EMBL CAD05156 "ferric uptake regulation protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 98.64 150 99.31 100.00 2.81e-100 EMBL CAP75172 "Ferric uptake regulation protein [Escherichia coli LF82]" 100.00 148 100.00 100.00 2.32e-102 EMBL CAQ31148 "fur [Escherichia coli BL21(DE3)]" 100.00 148 100.00 100.00 2.32e-102 EMBL CAQ89925 "DNA-binding transcriptional dual regulator of siderophore biosynthesis and transport [Escherichia fergusonii ATCC 35469]" 100.00 148 100.00 100.00 2.32e-102 GB AAB51077 "ferric uptake regulator [Klebsiella pneumoniae]" 94.56 155 97.84 99.28 7.53e-95 GB AAC73777 "ferric iron uptake regulon transcriptional repressor; autorepressor [Escherichia coli str. K-12 substr. MG1655]" 100.00 148 100.00 100.00 2.32e-102 GB AAG55006 "negative regulator [Escherichia coli O157:H7 str. EDL933]" 100.00 148 100.00 100.00 2.32e-102 GB AAL19637 "transcriptional repressor of iron-responsive genes (Fur family) (ferric uptake regulator) [Salmonella enterica subsp. enterica " 98.64 150 99.31 100.00 2.81e-100 GB AAN42248 "negative regulator [Shigella flexneri 2a str. 301]" 100.00 148 98.64 99.32 1.20e-100 PIR AB0586 "ferric uptake regulation protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 98.64 150 99.31 100.00 2.81e-100 REF NP_286398 "ferric uptake regulator [Escherichia coli O157:H7 str. EDL933]" 100.00 148 100.00 100.00 2.32e-102 REF NP_308741 "ferric uptake regulator [Escherichia coli O157:H7 str. Sakai]" 100.00 148 100.00 100.00 2.32e-102 REF NP_415209 "ferric iron uptake regulon transcriptional repressor; autorepressor [Escherichia coli str. K-12 substr. MG1655]" 100.00 148 100.00 100.00 2.32e-102 REF NP_455254 "ferric uptake regulation protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 98.64 150 99.31 100.00 2.81e-100 REF NP_459678 "ferric uptake regulator [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 98.64 150 99.31 100.00 2.81e-100 SP P0A9A9 "RecName: Full=Ferric uptake regulation protein; Short=Ferric uptake regulator [Escherichia coli K-12]" 100.00 148 100.00 100.00 2.32e-102 SP P0A9B0 "RecName: Full=Ferric uptake regulation protein; Short=Ferric uptake regulator [Escherichia coli CFT073]" 100.00 148 100.00 100.00 2.32e-102 SP P0A9B1 "RecName: Full=Ferric uptake regulation protein; Short=Ferric uptake regulator [Escherichia coli O157:H7]" 100.00 148 100.00 100.00 2.32e-102 SP P45599 "RecName: Full=Ferric uptake regulation protein; Short=Ferric uptake regulator [Klebsiella pneumoniae]" 94.56 155 97.84 99.28 7.53e-95 SP Q83S79 "RecName: Full=Ferric uptake regulation protein; Short=Ferric uptake regulator [Shigella flexneri]" 100.00 148 98.64 99.32 1.20e-100 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Fur '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_type _Vector_name $Fur 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET30 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details double-labeled loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fur 2 mM '[U-97% 15N; U-13C]' MOPS 100 mM . KCl 500 mM . EDTA 20 mM . D20 7 % . stop_ save_ ############################ # Computer software used # ############################ save_Felix_2000 _Saveframe_category software _Name FELIX _Version 2000 loop_ _Vendor _Address _Electronic_address Accelrys . . stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_1H15N13C_MQ_COHNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N13C_MQ_COHNCA _Sample_label $sample_1 save_ save_1H15N13C_MQ_HNCOCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N13C_MQ_HNCOCA _Sample_label $sample_1 save_ save_1H15N13C_HNCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N13C_HNCACO _Sample_label $sample_1 save_ save_1H15N13C_HN(CA)CB_5 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N13C_HN(CA)CB _Sample_label $sample_1 save_ save_1H15N13C_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N13C_HN(COCA)CB _Sample_label $sample_1 save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_2 _Saveframe_category sample_conditions _Details 'MOPS 100 mM, KCl 500 mM, EDTA 20 mM, pH 7.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.05 pH temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $citation_1 $citation_1 H2O H 1 protons ppm 4.77 internal direct . . . 1.0 $citation_1 $citation_1 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $citation_1 $citation_1 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_monomer _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Felix_2000 stop_ loop_ _Experiment_label 1H15N_HSQC 1H15N13C_MQ_COHNCA 1H15N13C_MQ_HNCOCA 1H15N13C_HNCACO 1H15N13C_HN(CA)CB 1H15N13C_HN(COCA)CB HNCO stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_2 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Fur monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 5 5 THR H H 8.04 0.05 1 2 5 5 THR C C 175.68 0.5 1 3 5 5 THR CA C 65.42 0.5 1 4 5 5 THR CB C 67.52 0.5 1 5 5 5 THR N N 116.11 0.1 1 6 6 6 ALA H H 8.04 0.05 1 7 6 6 ALA C C 180.41 0.5 1 8 6 6 ALA CA C 54.49 0.5 1 9 6 6 ALA CB C 17.24 0.5 1 10 6 6 ALA N N 123.30 0.1 1 11 7 7 LEU H H 7.57 0.05 1 12 7 7 LEU C C 178.14 0.5 1 13 7 7 LEU CA C 57.16 0.5 1 14 7 7 LEU CB C 40.01 0.5 1 15 7 7 LEU N N 116.27 0.1 1 16 8 8 LYS H H 7.78 0.05 1 17 8 8 LYS C C 181.71 0.5 1 18 8 8 LYS CA C 59.10 0.5 1 19 8 8 LYS N N 119.11 0.1 1 20 9 9 LYS H H 8.78 0.05 1 21 9 9 LYS C C 177.66 0.5 1 22 9 9 LYS CA C 58.06 0.5 1 23 9 9 LYS CB C 31.30 0.5 1 24 9 9 LYS N N 120.74 0.1 1 25 10 10 ALA H H 7.31 0.05 1 26 10 10 ALA C C 176.90 0.5 1 27 10 10 ALA CA C 51.12 0.5 1 28 10 10 ALA CB C 18.57 0.5 1 29 10 10 ALA N N 119.47 0.1 1 30 11 11 GLY H H 7.91 0.05 1 31 11 11 GLY C C 174.21 0.5 1 32 11 11 GLY CA C 44.67 0.5 1 33 11 11 GLY N N 106.32 0.1 1 34 12 12 LEU H H 7.96 0.05 1 35 12 12 LEU C C 175.80 0.5 1 36 12 12 LEU CA C 52.35 0.5 1 37 12 12 LEU CB C 43.06 0.5 1 38 12 12 LEU N N 120.33 0.1 1 39 13 13 LYS H H 8.03 0.05 1 40 13 13 LYS C C 177.01 0.5 1 41 13 13 LYS CA C 55.41 0.5 1 42 13 13 LYS CB C 32.22 0.5 1 43 13 13 LYS N N 120.69 0.1 1 44 14 14 VAL H H 8.64 0.05 1 45 14 14 VAL C C 175.67 0.5 1 46 14 14 VAL CA C 63.91 0.5 1 47 14 14 VAL N N 124.28 0.1 1 48 15 15 THR H H 6.78 0.05 1 49 15 15 THR C C 173.75 0.5 1 50 15 15 THR CA C 57.80 0.5 1 51 15 15 THR N N 116.90 0.1 1 52 16 16 LEU H H 9.10 0.05 1 53 16 16 LEU N N 122.14 0.1 1 54 17 17 PRO C C 178.43 0.5 1 55 17 17 PRO CA C 65.72 0.5 1 56 18 18 ARG H H 6.99 0.05 1 57 18 18 ARG C C 177.83 0.5 1 58 18 18 ARG CA C 59.57 0.5 1 59 18 18 ARG CB C 30.79 0.5 1 60 18 18 ARG N N 112.07 0.1 1 61 19 19 LEU H H 8.06 0.05 1 62 19 19 LEU C C 179.53 0.5 1 63 19 19 LEU CA C 57.16 0.5 1 64 19 19 LEU CB C 41.43 0.5 1 65 19 19 LEU N N 117.77 0.1 1 66 20 20 LYS H H 8.51 0.05 1 67 20 20 LYS C C 178.61 0.5 1 68 20 20 LYS CA C 56.54 0.5 1 69 20 20 LYS N N 117.62 0.1 1 70 21 21 ILE H H 8.06 0.05 1 71 21 21 ILE C C 177.37 0.5 1 72 21 21 ILE CA C 65.27 0.5 1 73 21 21 ILE N N 117.84 0.1 1 74 22 22 LEU H H 7.94 0.05 1 75 22 22 LEU C C 177.73 0.5 1 76 22 22 LEU CA C 57.88 0.5 1 77 22 22 LEU CB C 40.96 0.5 1 78 22 22 LEU N N 119.65 0.1 1 79 23 23 GLU H H 8.01 0.05 1 80 23 23 GLU C C 180.29 0.5 1 81 23 23 GLU CA C 58.69 0.5 1 82 23 23 GLU CB C 28.63 0.5 1 83 23 23 GLU N N 116.43 0.1 1 84 24 24 VAL H H 7.79 0.05 1 85 24 24 VAL C C 179.36 0.5 1 86 24 24 VAL CA C 65.77 0.5 1 87 24 24 VAL N N 118.51 0.1 1 88 25 25 LEU H H 8.10 0.05 1 89 25 25 LEU C C 177.19 0.5 1 90 25 25 LEU CA C 56.60 0.5 1 91 25 25 LEU CB C 42.03 0.5 1 92 25 25 LEU N N 120.11 0.1 1 93 26 26 GLN H H 7.50 0.05 1 94 26 26 GLN C C 176.95 0.5 1 95 26 26 GLN CA C 55.31 0.5 1 96 26 26 GLN CB C 28.08 0.5 1 97 26 26 GLN N N 113.71 0.1 1 98 27 27 GLU H H 7.66 0.05 1 99 27 27 GLU N N 123.26 0.1 1 100 28 28 PRO C C 177.62 0.5 1 101 28 28 PRO CA C 64.24 0.5 1 102 28 28 PRO CB C 31.21 0.5 1 103 29 29 ASP H H 8.50 0.05 1 104 29 29 ASP C C 176.24 0.5 1 105 29 29 ASP CA C 54.38 0.5 1 106 29 29 ASP CB C 39.47 0.5 1 107 29 29 ASP N N 114.36 0.1 1 108 30 30 ASN H H 7.85 0.05 1 109 30 30 ASN C C 173.28 0.5 1 110 30 30 ASN CA C 51.70 0.5 1 111 30 30 ASN CB C 38.04 0.5 1 112 30 30 ASN N N 117.73 0.1 1 113 31 31 HIS H H 7.50 0.05 1 114 31 31 HIS C C 174.92 0.5 1 115 31 31 HIS CA C 56.43 0.5 1 116 31 31 HIS CB C 29.48 0.5 1 117 31 31 HIS N N 116.70 0.1 1 118 32 32 HIS H H 7.81 0.05 1 119 32 32 HIS C C 175.04 0.5 1 120 32 32 HIS CA C 54.78 0.5 1 121 32 32 HIS CB C 30.23 0.5 1 122 32 32 HIS N N 116.66 0.1 1 123 33 33 VAL H H 8.78 0.05 1 124 33 33 VAL C C 174.73 0.5 1 125 33 33 VAL CA C 59.08 0.5 1 126 33 33 VAL CB C 34.65 0.5 1 127 33 33 VAL N N 118.40 0.1 1 128 34 34 SER H H 9.19 0.05 1 129 34 34 SER C C 175.03 0.5 1 130 34 34 SER CA C 55.90 0.5 1 131 34 34 SER CB C 65.20 0.5 1 132 34 34 SER N N 121.22 0.1 1 133 35 35 ALA H H 9.69 0.05 1 134 35 35 ALA C C 179.13 0.5 1 135 35 35 ALA CA C 54.70 0.5 1 136 35 35 ALA CB C 16.97 0.5 1 137 35 35 ALA N N 123.66 0.1 1 138 36 36 GLU H H 8.81 0.05 1 139 36 36 GLU C C 179.17 0.5 1 140 36 36 GLU CA C 60.60 0.5 1 141 36 36 GLU CB C 28.00 0.5 1 142 36 36 GLU N N 115.59 0.1 1 143 37 37 ASP H H 8.07 0.05 1 144 37 37 ASP C C 179.13 0.5 1 145 37 37 ASP CA C 56.43 0.5 1 146 37 37 ASP CB C 39.39 0.5 1 147 37 37 ASP N N 120.81 0.1 1 148 38 38 LEU H H 8.17 0.05 1 149 38 38 LEU C C 178.26 0.5 1 150 38 38 LEU CA C 58.30 0.5 1 151 38 38 LEU CB C 41.30 0.5 1 152 38 38 LEU N N 124.08 0.1 1 153 39 39 TYR H H 8.62 0.05 1 154 39 39 TYR C C 175.97 0.5 1 155 39 39 TYR CA C 60.23 0.5 1 156 39 39 TYR CB C 38.56 0.5 1 157 39 39 TYR N N 119.08 0.1 1 158 40 40 LYS H H 7.89 0.05 1 159 40 40 LYS C C 178.60 0.5 1 160 40 40 LYS CA C 58.73 0.5 1 161 40 40 LYS CB C 31.53 0.5 1 162 40 40 LYS N N 117.55 0.1 1 163 41 41 ARG H H 7.66 0.05 1 164 41 41 ARG C C 178.38 0.5 1 165 41 41 ARG CA C 57.26 0.5 1 166 41 41 ARG CB C 27.84 0.5 1 167 41 41 ARG N N 118.88 0.1 1 168 42 42 LEU H H 8.06 0.05 1 169 42 42 LEU C C 179.43 0.5 1 170 42 42 LEU CA C 57.22 0.5 1 171 42 42 LEU CB C 40.47 0.5 1 172 42 42 LEU N N 119.40 0.1 1 173 43 43 ILE H H 8.06 0.05 1 174 43 43 ILE C C 181.64 0.5 1 175 43 43 ILE CA C 62.63 0.5 1 176 43 43 ILE CB C 35.49 0.5 1 177 43 43 ILE N N 119.57 0.1 1 178 44 44 ASP H H 8.22 0.05 1 179 44 44 ASP C C 178.31 0.5 1 180 44 44 ASP CA C 56.40 0.5 1 181 44 44 ASP CB C 39.58 0.5 1 182 44 44 ASP N N 123.86 0.1 1 183 45 45 MET H H 7.81 0.05 1 184 45 45 MET C C 176.44 0.5 1 185 45 45 MET CA C 55.79 0.5 1 186 45 45 MET CB C 33.70 0.5 1 187 45 45 MET N N 116.46 0.1 1 188 46 46 GLY H H 8.06 0.05 1 189 46 46 GLY C C 174.98 0.5 1 190 46 46 GLY CA C 44.61 0.5 1 191 46 46 GLY N N 107.76 0.1 1 192 47 47 GLU H H 7.90 0.05 1 193 47 47 GLU C C 175.97 0.5 1 194 47 47 GLU CA C 54.00 0.5 1 195 47 47 GLU CB C 29.23 0.5 1 196 47 47 GLU N N 118.44 0.1 1 197 48 48 GLU H H 8.85 0.05 1 198 48 48 GLU C C 175.10 0.5 1 199 48 48 GLU CA C 54.38 0.5 1 200 48 48 GLU CB C 28.57 0.5 1 201 48 48 GLU N N 122.77 0.1 1 202 49 49 ILE H H 7.51 0.05 1 203 49 49 ILE C C 174.79 0.5 1 204 49 49 ILE CA C 59.70 0.5 1 205 49 49 ILE CB C 39.76 0.5 1 206 49 49 ILE N N 123.79 0.1 1 207 50 50 GLY H H 8.47 0.05 1 208 50 50 GLY C C 174.50 0.5 1 209 50 50 GLY CA C 44.24 0.5 1 210 50 50 GLY N N 112.15 0.1 1 211 51 51 LEU H H 8.31 0.05 1 212 51 51 LEU C C 178.13 0.5 1 213 51 51 LEU CA C 57.48 0.5 1 214 51 51 LEU CB C 40.25 0.5 1 215 51 51 LEU N N 124.74 0.1 1 216 52 52 ALA H H 8.63 0.05 1 217 52 52 ALA C C 181.25 0.5 1 218 52 52 ALA CA C 54.59 0.5 1 219 52 52 ALA CB C 16.99 0.5 1 220 52 52 ALA N N 118.58 0.1 1 221 53 53 THR H H 7.36 0.05 1 222 53 53 THR C C 174.86 0.5 1 223 53 53 THR CA C 65.67 0.5 1 224 53 53 THR CB C 67.17 0.5 1 225 53 53 THR N N 116.32 0.1 1 226 54 54 VAL H H 7.76 0.05 1 227 54 54 VAL C C 177.55 0.5 1 228 54 54 VAL CA C 66.76 0.5 1 229 54 54 VAL CB C 30.13 0.5 1 230 54 54 VAL N N 121.97 0.1 1 231 55 55 TYR H H 8.13 0.05 1 232 55 55 TYR C C 177.96 0.5 1 233 55 55 TYR CA C 62.39 0.5 1 234 55 55 TYR CB C 37.82 0.5 1 235 55 55 TYR N N 115.56 0.1 1 236 56 56 ARG H H 7.82 0.05 1 237 56 56 ARG C C 179.13 0.5 1 238 56 56 ARG CA C 59.11 0.5 1 239 56 56 ARG CB C 29.25 0.5 1 240 56 56 ARG N N 118.95 0.1 1 241 57 57 VAL H H 8.54 0.05 1 242 57 57 VAL C C 177.96 0.5 1 243 57 57 VAL CA C 65.00 0.5 1 244 57 57 VAL N N 119.49 0.1 1 245 58 58 LEU H H 8.09 0.05 1 246 58 58 LEU C C 178.90 0.5 1 247 58 58 LEU CA C 57.43 0.5 1 248 58 58 LEU CB C 39.39 0.5 1 249 58 58 LEU N N 118.44 0.1 1 250 59 59 ASN H H 8.18 0.05 1 251 59 59 ASN C C 178.20 0.5 1 252 59 59 ASN CA C 55.85 0.5 1 253 59 59 ASN CB C 37.28 0.5 1 254 59 59 ASN N N 117.29 0.1 1 255 60 60 GLN H H 8.06 0.05 1 256 60 60 GLN C C 180.24 0.5 1 257 60 60 GLN CA C 58.02 0.5 1 258 60 60 GLN CB C 27.09 0.5 1 259 60 60 GLN N N 120.35 0.1 1 260 61 61 PHE H H 9.20 0.05 1 261 61 61 PHE C C 178.09 0.5 1 262 61 61 PHE CA C 56.34 0.5 1 263 61 61 PHE CB C 36.29 0.5 1 264 61 61 PHE N N 119.78 0.1 1 265 62 62 ASP H H 8.63 0.05 1 266 62 62 ASP C C 179.65 0.5 1 267 62 62 ASP CA C 55.74 0.5 1 268 62 62 ASP N N 125.27 0.1 1 269 63 63 ASP H H 8.07 0.05 1 270 63 63 ASP C C 178.01 0.5 1 271 63 63 ASP CA C 56.85 0.5 1 272 63 63 ASP CB C 39.95 0.5 1 273 63 63 ASP N N 120.72 0.1 1 274 64 64 ALA H H 7.94 0.05 1 275 64 64 ALA C C 177.61 0.5 1 276 64 64 ALA CA C 51.46 0.5 1 277 64 64 ALA CB C 19.31 0.5 1 278 64 64 ALA N N 116.80 0.1 1 279 65 65 GLY H H 8.04 0.05 1 280 65 65 GLY C C 174.92 0.5 1 281 65 65 GLY CA C 45.03 0.5 1 282 65 65 GLY N N 106.92 0.1 1 283 66 66 ILE H H 8.37 0.05 1 284 66 66 ILE C C 176.43 0.5 1 285 66 66 ILE CA C 62.37 0.5 1 286 66 66 ILE CB C 38.62 0.5 1 287 66 66 ILE N N 119.79 0.1 1 288 67 67 VAL H H 7.05 0.05 1 289 67 67 VAL C C 174.33 0.5 1 290 67 67 VAL CA C 56.97 0.5 1 291 67 67 VAL CB C 34.54 0.5 1 292 67 67 VAL N N 107.67 0.1 1 293 68 68 THR H H 9.10 0.05 1 294 68 68 THR C C 172.45 0.5 1 295 68 68 THR CA C 60.41 0.5 1 296 68 68 THR CB C 70.43 0.5 1 297 68 68 THR N N 115.45 0.1 1 298 69 69 ARG H H 8.76 0.05 1 299 69 69 ARG C C 174.51 0.5 1 300 69 69 ARG CA C 53.84 0.5 1 301 69 69 ARG CB C 32.11 0.5 1 302 69 69 ARG N N 127.60 0.1 1 303 70 70 HIS H H 8.92 0.05 1 304 70 70 HIS C C 173.86 0.5 1 305 70 70 HIS CA C 53.89 0.5 1 306 70 70 HIS CB C 31.51 0.5 1 307 70 70 HIS N N 126.27 0.1 1 308 71 71 ASN H H 8.56 0.05 1 309 71 71 ASN C C 174.38 0.5 1 310 71 71 ASN CA C 51.68 0.5 1 311 71 71 ASN CB C 39.44 0.5 1 312 71 71 ASN N N 121.03 0.1 1 313 72 72 PHE H H 8.63 0.05 1 314 72 72 PHE C C 175.62 0.5 1 315 72 72 PHE CA C 55.55 0.5 1 316 72 72 PHE CB C 40.17 0.5 1 317 72 72 PHE N N 121.98 0.1 1 318 73 73 GLU H H 8.64 0.05 1 319 73 73 GLU C C 175.97 0.5 1 320 73 73 GLU CA C 55.53 0.5 1 321 73 73 GLU CB C 28.54 0.5 1 322 73 73 GLU N N 121.76 0.1 1 323 75 75 GLY H H 8.20 0.05 1 324 75 75 GLY C C 174.27 0.5 1 325 75 75 GLY CA C 44.71 0.5 1 326 75 75 GLY N N 107.76 0.1 1 327 76 76 LYS H H 7.54 0.05 1 328 76 76 LYS C C 176.02 0.5 1 329 76 76 LYS CA C 55.06 0.5 1 330 76 76 LYS CB C 32.82 0.5 1 331 76 76 LYS N N 120.73 0.1 1 332 77 77 SER H H 8.53 0.05 1 333 77 77 SER C C 173.79 0.5 1 334 77 77 SER CA C 57.42 0.5 1 335 77 77 SER CB C 64.41 0.5 1 336 77 77 SER N N 117.92 0.1 1 337 78 78 VAL H H 8.55 0.05 1 338 78 78 VAL C C 173.37 0.5 1 339 78 78 VAL CA C 59.16 0.5 1 340 78 78 VAL CB C 34.75 0.5 1 341 78 78 VAL N N 117.74 0.1 1 342 79 79 PHE H H 8.97 0.05 1 343 79 79 PHE C C 174.32 0.5 1 344 79 79 PHE CA C 56.56 0.5 1 345 79 79 PHE CB C 41.36 0.5 1 346 79 79 PHE N N 120.23 0.1 1 347 80 80 GLU H H 8.66 0.05 1 348 80 80 GLU C C 175.80 0.5 1 349 80 80 GLU CA C 52.64 0.5 1 350 80 80 GLU CB C 33.74 0.5 1 351 80 80 GLU N N 119.88 0.1 1 352 81 81 LEU H H 9.13 0.05 1 353 81 81 LEU C C 177.24 0.5 1 354 81 81 LEU CA C 55.98 0.5 1 355 81 81 LEU N N 127.20 0.1 1 356 82 82 THR H H 8.34 0.05 1 357 82 82 THR C C 175.14 0.5 1 358 82 82 THR CA C 61.89 0.5 1 359 82 82 THR CB C 68.88 0.5 1 360 82 82 THR N N 120.44 0.1 1 361 83 83 GLN H H 8.51 0.05 1 362 83 83 GLN N N 122.60 0.1 1 363 84 84 GLN H H 8.44 0.05 1 364 84 84 GLN C C 175.72 0.5 1 365 84 84 GLN CA C 55.48 0.5 1 366 84 84 GLN N N 120.33 0.1 1 367 98 98 VAL H H 8.18 0.05 1 368 98 98 VAL C C 175.96 0.5 1 369 98 98 VAL CA C 61.66 0.5 1 370 98 98 VAL CB C 31.86 0.5 1 371 98 98 VAL N N 121.93 0.1 1 372 99 99 ILE H H 8.20 0.05 1 373 99 99 ILE C C 175.73 0.5 1 374 99 99 ILE CA C 60.04 0.5 1 375 99 99 ILE CB C 37.90 0.5 1 376 99 99 ILE N N 125.08 0.1 1 377 100 100 GLU H H 8.32 0.05 1 378 100 100 GLU C C 175.78 0.5 1 379 100 100 GLU CA C 55.38 0.5 1 380 100 100 GLU CB C 30.02 0.5 1 381 100 100 GLU N N 124.95 0.1 1 382 101 101 PHE H H 8.26 0.05 1 383 101 101 PHE C C 175.60 0.5 1 384 101 101 PHE CA C 56.76 0.5 1 385 101 101 PHE CB C 39.04 0.5 1 386 101 101 PHE N N 121.25 0.1 1 387 102 102 SER H H 8.31 0.05 1 388 102 102 SER C C 174.21 0.5 1 389 102 102 SER CA C 57.21 0.5 1 390 102 102 SER CB C 63.26 0.5 1 391 102 102 SER N N 117.29 0.1 1 392 103 103 ASP H H 8.37 0.05 1 393 103 103 ASP C C 176.14 0.5 1 394 103 103 ASP CA C 53.94 0.5 1 395 103 103 ASP CB C 40.45 0.5 1 396 103 103 ASP N N 122.53 0.1 1 397 105 105 SER H H 8.21 0.05 1 398 105 105 SER C C 175.45 0.5 1 399 105 105 SER CA C 58.37 0.5 1 400 105 105 SER CB C 63.13 0.5 1 401 105 105 SER N N 115.99 0.1 1 402 106 106 ILE H H 8.15 0.05 1 403 106 106 ILE C C 177.42 0.5 1 404 106 106 ILE CA C 62.26 0.5 1 405 106 106 ILE CB C 37.31 0.5 1 406 106 106 ILE N N 122.65 0.1 1 407 107 107 GLU H H 8.41 0.05 1 408 107 107 GLU C C 177.95 0.5 1 409 107 107 GLU CA C 57.95 0.5 1 410 107 107 GLU CB C 28.64 0.5 1 411 107 107 GLU N N 122.05 0.1 1 412 108 108 ALA H H 8.09 0.05 1 413 108 108 ALA C C 179.54 0.5 1 414 108 108 ALA CA C 53.52 0.5 1 415 108 108 ALA CB C 17.84 0.5 1 416 108 108 ALA N N 122.61 0.1 1 417 109 109 ARG H H 8.03 0.05 1 418 109 109 ARG N N 118.50 0.1 1 419 114 114 ALA H H 8.12 0.05 1 420 114 114 ALA C C 178.71 0.5 1 421 114 114 ALA CA C 52.93 0.5 1 422 114 114 ALA CB C 17.77 0.5 1 423 114 114 ALA N N 124.35 0.1 1 424 115 115 ALA H H 7.97 0.05 1 425 115 115 ALA C C 178.89 0.5 1 426 115 115 ALA CA C 52.62 0.5 1 427 115 115 ALA CB C 18.13 0.5 1 428 115 115 ALA N N 120.98 0.1 1 429 116 116 LYS H H 7.97 0.05 1 430 116 116 LYS C C 177.02 0.5 1 431 116 116 LYS CA C 56.31 0.5 1 432 116 116 LYS CB C 31.99 0.5 1 433 116 116 LYS N N 118.70 0.1 1 434 117 117 HIS H H 8.01 0.05 1 435 117 117 HIS C C 176.03 0.5 1 436 117 117 HIS CA C 55.89 0.5 1 437 117 117 HIS CB C 30.11 0.5 1 438 117 117 HIS N N 118.04 0.1 1 439 118 118 GLY H H 8.16 0.05 1 440 118 118 GLY C C 174.10 0.5 1 441 118 118 GLY CA C 44.97 0.5 1 442 118 118 GLY N N 108.94 0.1 1 443 119 119 ILE H H 7.93 0.05 1 444 119 119 ILE C C 175.96 0.5 1 445 119 119 ILE CA C 60.19 0.5 1 446 119 119 ILE CB C 38.18 0.5 1 447 119 119 ILE N N 119.67 0.1 1 448 120 120 ARG H H 8.38 0.05 1 449 120 120 ARG C C 176.03 0.5 1 450 120 120 ARG CA C 55.01 0.5 1 451 120 120 ARG CB C 30.14 0.5 1 452 120 120 ARG N N 124.72 0.1 1 453 121 121 LEU H H 8.34 0.05 1 454 121 121 LEU C C 177.44 0.5 1 455 121 121 LEU CA C 54.35 0.5 1 456 121 121 LEU CB C 41.60 0.5 1 457 121 121 LEU N N 123.81 0.1 1 458 126 126 LEU H H 8.15 0.05 1 459 126 126 LEU C C 177.19 0.5 1 460 126 126 LEU CA C 55.02 0.5 1 461 126 126 LEU CB C 41.53 0.5 1 462 126 126 LEU N N 122.88 0.1 1 463 127 127 TYR H H 7.97 0.05 1 464 127 127 TYR C C 175.91 0.5 1 465 127 127 TYR CA C 57.12 0.5 1 466 127 127 TYR CB C 37.76 0.5 1 467 127 127 TYR N N 119.29 0.1 1 468 128 128 LEU H H 7.91 0.05 1 469 128 128 LEU N N 122.17 0.1 1 470 129 129 TYR H H 7.91 0.05 1 471 129 129 TYR C C 176.44 0.5 1 472 129 129 TYR CA C 57.05 0.5 1 473 129 129 TYR CB C 37.78 0.5 1 474 129 129 TYR N N 118.64 0.1 1 475 130 130 GLY H H 8.22 0.05 1 476 130 130 GLY C C 173.80 0.5 1 477 130 130 GLY CA C 44.69 0.5 1 478 130 130 GLY N N 109.18 0.1 1 479 131 131 HIS H H 7.97 0.05 1 480 131 131 HIS C C 176.42 0.5 1 481 131 131 HIS N N 120.53 0.1 1 482 134 134 GLU H H 8.26 0.05 1 483 134 134 GLU C C 176.44 0.5 1 484 134 134 GLU CA C 55.84 0.5 1 485 134 134 GLU CB C 29.26 0.5 1 486 134 134 GLU N N 116.64 0.1 1 487 135 135 GLY H H 8.22 0.05 1 488 135 135 GLY C C 173.81 0.5 1 489 135 135 GLY CA C 44.79 0.5 1 490 135 135 GLY N N 109.20 0.1 1 491 136 136 ASP H H 8.20 0.05 1 492 136 136 ASP C C 176.21 0.5 1 493 136 136 ASP CA C 53.32 0.5 1 494 136 136 ASP CB C 40.41 0.5 1 495 136 136 ASP N N 119.77 0.1 1 496 137 137 CYS H H 8.41 0.05 1 497 137 137 CYS C C 174.67 0.5 1 498 137 137 CYS CA C 55.02 0.5 1 499 137 137 CYS CB C 40.57 0.5 1 500 137 137 CYS N N 118.47 0.1 1 501 138 138 ARG H H 8.39 0.05 1 502 138 138 ARG C C 176.48 0.5 1 503 138 138 ARG CA C 55.53 0.5 1 504 138 138 ARG CB C 30.09 0.5 1 505 138 138 ARG N N 121.36 0.1 1 506 139 139 GLU H H 8.54 0.05 1 507 139 139 GLU C C 176.26 0.5 1 508 139 139 GLU CA C 55.98 0.5 1 509 139 139 GLU CB C 29.57 0.5 1 510 139 139 GLU N N 121.55 0.1 1 511 140 140 ASP H H 8.32 0.05 1 512 140 140 ASP C C 176.49 0.5 1 513 140 140 ASP CA C 53.45 0.5 1 514 140 140 ASP CB C 40.48 0.5 1 515 140 140 ASP N N 120.55 0.1 1 516 141 141 GLU H H 8.34 0.05 1 517 141 141 GLU C C 176.50 0.5 1 518 141 141 GLU CA C 56.41 0.5 1 519 141 141 GLU CB C 29.36 0.5 1 520 141 141 GLU N N 121.11 0.1 1 521 142 142 HIS H H 8.25 0.05 1 522 142 142 HIS C C 175.32 0.5 1 523 142 142 HIS CA C 55.14 0.5 1 524 142 142 HIS CB C 29.58 0.5 1 525 142 142 HIS N N 119.06 0.1 1 526 143 143 ALA H H 8.03 0.05 1 527 143 143 ALA C C 177.54 0.5 1 528 143 143 ALA CA C 51.94 0.5 1 529 143 143 ALA CB C 18.24 0.5 1 530 143 143 ALA N N 124.17 0.1 1 531 144 144 HIS H H 8.25 0.05 1 532 144 144 HIS C C 175.51 0.5 1 533 144 144 HIS CA C 55.40 0.5 1 534 144 144 HIS CB C 30.04 0.5 1 535 144 144 HIS N N 118.21 0.1 1 536 145 145 GLU H H 8.26 0.05 1 537 145 145 GLU C C 176.85 0.5 1 538 145 145 GLU CA C 55.95 0.5 1 539 145 145 GLU CB C 29.55 0.5 1 540 145 145 GLU N N 121.76 0.1 1 541 146 146 GLY H H 8.44 0.05 1 542 146 146 GLY C C 173.32 0.5 1 543 146 146 GLY CA C 44.68 0.5 1 544 146 146 GLY N N 110.32 0.1 1 545 147 147 LYS H H 7.79 0.05 1 546 147 147 LYS C C 181.57 0.5 1 547 147 147 LYS CA C 56.86 0.5 1 548 147 147 LYS CB C 33.06 0.5 1 549 147 147 LYS N N 125.67 0.1 1 stop_ save_