data_6947 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift assignments for dimeric E.coli Ferric Uptake Regulator (Fur) ; _BMRB_accession_number 6947 _BMRB_flat_file_name bmr6947.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" 388 "13C chemical shifts" 517 "15N chemical shifts" 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-06 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6948 'assignment of monomeric Fur' stop_ _Original_release_date 2007-02-06 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 FurD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Fur subunit 1' $Fur 'Fur subunit 2' $Fur 'ZINC (II) ION, 1' $ZN 'ZINC (II) ION, 2' $ZN stop_ _System_molecular_weight 34000 _System_physical_state native _System_oligomer_state homodimer _System_paramagnetic no _System_thiol_state 'free and other bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Fur subunit 1' 1 'Fur subunit 2' stop_ loop_ _Biological_function 'transcriptional regulator' stop_ _Database_query_date . _Details 'Fur homodimer containing Zn(II) in the structural zinc-binding site' 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 'free and other 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 . 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 no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 2 09:48:05 2011 ; 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 $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 triple-labeled loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fur 2.6 mM '[U-46% 2H; U-97% 15N; U-13C]' MOPS 100 mM . KCl 500 mM . DTT 10 mM . D20 7 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details N15-labeled loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fur 2.1 mM '[U-97% 15N]' MOPS 100 mM . KCl 500 mM . DTT 10 mM . D20 7 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'double-labeled, H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fur 1.5 mM '[U-97% 15N; U-13C]' MOPS 100 mM . KCl 500 mM . DTT 10 mM . D20 7 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'double-labled D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fur 1.5 mM '[U-97% 15N; U-13C]' MOPS 100 mM . KCl 500 mM . DTT 10 mM . D20 100 % . 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_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_4 save_ save_(H)CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-TOCSY _Sample_label $sample_4 save_ save_(H)CCONH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCONH-TOCSY _Sample_label $sample_3 save_ save_H(C)CONH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CONH-TOCSY _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details 'MOPS 100 mM, KCl 500 mM, DTT 10 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_dimer_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Felix_2000 stop_ loop_ _Experiment_label 1H15N_HSQC 1H15N13C_MQ_HNCOCA 1H15N13C_HNCACO 1H15N13C_HN(CA)CB 1H15N13C_HN(COCA)CB HNCO 1H15N13C_MQ_COHNCA HCCH-TOCSY (H)CCH-TOCSY (H)CCONH-TOCSY H(C)CONH-TOCSY stop_ loop_ _Sample_label $sample_1 $sample_4 $sample_3 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Fur subunit 1' _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 4 4 ASN C C 175.86 0.5 1 2 4 4 ASN CA C 53.24 0.5 1 3 4 4 ASN CB C 38.21 0.5 1 4 5 5 THR H H 8.09 0.05 1 5 5 5 THR HA H 4.24 0.05 1 6 5 5 THR HB H 4.22 0.05 1 7 5 5 THR HG2 H 1.21 0.05 1 8 5 5 THR C C 174.62 0.5 1 9 5 5 THR CA C 62.10 0.5 1 10 5 5 THR CB C 68.87 0.5 1 11 5 5 THR CG2 C 21.13 0.5 1 12 5 5 THR N N 114.56 0.1 1 13 6 6 ALA H H 8.20 0.05 1 14 6 6 ALA HA H 4.29 0.05 1 15 6 6 ALA HB H 1.39 0.05 1 16 6 6 ALA C C 177.96 0.5 1 17 6 6 ALA CA C 52.36 0.5 1 18 6 6 ALA CB C 18.52 0.5 1 19 6 6 ALA N N 125.56 0.1 1 20 7 7 LEU H H 7.98 0.05 1 21 7 7 LEU HA H 4.28 0.05 1 22 7 7 LEU HG H 1.60 0.05 1 23 7 7 LEU HD1 H 0.83 0.05 2 24 7 7 LEU HD2 H 0.89 0.05 2 25 7 7 LEU C C 177.55 0.5 1 26 7 7 LEU CA C 54.85 0.5 1 27 7 7 LEU CB C 41.32 0.5 1 28 7 7 LEU CG C 26.70 0.5 1 29 7 7 LEU CD1 C 23.03 0.5 2 30 7 7 LEU CD2 C 24.30 0.5 2 31 7 7 LEU N N 120.45 0.1 1 32 8 8 LYS H H 8.14 0.05 1 33 8 8 LYS HA H 4.29 0.05 1 34 8 8 LYS HB2 H 1.77 0.05 2 35 8 8 LYS HB3 H 1.82 0.05 2 36 8 8 LYS HG2 H 1.46 0.05 2 37 8 8 LYS HG3 H 1.39 0.05 2 38 8 8 LYS HE2 H 2.99 0.05 2 39 8 8 LYS C C 176.77 0.5 1 40 8 8 LYS CA C 55.84 0.5 1 41 8 8 LYS CB C 32.21 0.5 1 42 8 8 LYS CG C 24.47 0.5 1 43 8 8 LYS CD C 28.59 0.5 1 44 8 8 LYS CE C 41.60 0.5 1 45 8 8 LYS N N 121.82 0.1 1 46 9 9 LYS H H 8.24 0.05 1 47 9 9 LYS HA H 4.29 0.05 1 48 9 9 LYS HB2 H 1.82 0.05 2 49 9 9 LYS HG2 H 1.41 0.05 2 50 9 9 LYS HG3 H 1.45 0.05 2 51 9 9 LYS HD2 H 1.75 0.05 2 52 9 9 LYS HE2 H 2.98 0.05 2 53 9 9 LYS C C 176.41 0.5 1 54 9 9 LYS CA C 55.89 0.5 1 55 9 9 LYS CB C 32.26 0.5 1 56 9 9 LYS CG C 24.24 0.5 1 57 9 9 LYS CD C 28.62 0.5 1 58 9 9 LYS CE C 41.70 0.5 1 59 9 9 LYS N N 122.31 0.1 1 60 10 10 ALA H H 8.25 0.05 1 61 10 10 ALA HA H 4.34 0.05 1 62 10 10 ALA HB H 1.39 0.05 1 63 10 10 ALA C C 178.16 0.5 1 64 10 10 ALA CA C 52.07 0.5 1 65 10 10 ALA CB C 18.82 0.5 1 66 10 10 ALA N N 124.93 0.1 1 67 11 11 GLY H H 8.30 0.05 1 68 11 11 GLY HA2 H 3.94 0.05 2 69 11 11 GLY C C 174.05 0.5 1 70 11 11 GLY CA C 44.95 0.5 1 71 11 11 GLY N N 107.82 0.1 1 72 12 12 LEU H H 8.01 0.05 1 73 12 12 LEU HA H 4.34 0.05 1 74 12 12 LEU HB2 H 1.59 0.05 2 75 12 12 LEU HG H 1.60 0.05 1 76 12 12 LEU HD1 H 0.87 0.05 2 77 12 12 LEU HD2 H 0.93 0.05 2 78 12 12 LEU C C 177.26 0.5 1 79 12 12 LEU CA C 54.63 0.5 1 80 12 12 LEU CB C 42.10 0.5 1 81 12 12 LEU CG C 26.51 0.5 1 82 12 12 LEU CD1 C 23.26 0.5 2 83 12 12 LEU CD2 C 24.46 0.5 2 84 12 12 LEU N N 121.56 0.1 1 85 13 13 LYS H H 8.33 0.05 1 86 13 13 LYS HA H 4.36 0.05 1 87 13 13 LYS HB2 H 1.80 0.05 1 88 13 13 LYS C C 176.33 0.5 1 89 13 13 LYS CA C 55.57 0.5 1 90 13 13 LYS CB C 32.27 0.5 1 91 13 13 LYS CG C 24.28 0.5 1 92 13 13 LYS CD C 28.46 0.5 1 93 13 13 LYS N N 122.82 0.1 1 94 14 14 VAL H H 8.18 0.05 1 95 14 14 VAL HA H 4.20 0.05 1 96 14 14 VAL HB H 2.03 0.05 1 97 14 14 VAL HG1 H 0.92 0.05 2 98 14 14 VAL HG2 H 0.89 0.05 2 99 14 14 VAL C C 176.19 0.5 1 100 14 14 VAL CA C 61.38 0.5 1 101 14 14 VAL CB C 32.54 0.5 1 102 14 14 VAL CG1 C 20.38 0.5 2 103 14 14 VAL N N 122.13 0.1 1 104 15 15 THR H H 8.30 0.05 1 105 15 15 THR HA H 4.44 0.05 1 106 15 15 THR HB H 4.14 0.05 1 107 15 15 THR HG2 H 1.24 0.05 1 108 15 15 THR C C 174.28 0.5 1 109 15 15 THR CA C 60.90 0.5 1 110 15 15 THR CB C 69.28 0.5 1 111 15 15 THR CG2 C 21.20 0.5 1 112 15 15 THR N N 120.22 0.1 1 113 16 16 LEU H H 8.39 0.05 1 114 16 16 LEU C C 176.73 0.5 1 115 16 16 LEU CA C 51.95 0.5 1 116 16 16 LEU N N 125.16 0.1 1 117 17 17 PRO C C 175.97 0.5 1 118 17 17 PRO CA C 62.77 0.5 1 119 17 17 PRO CB C 27.33 0.5 1 120 18 18 ARG H H 8.37 0.05 1 121 18 18 ARG C C 177.65 0.5 1 122 18 18 ARG CA C 59.92 0.5 1 123 18 18 ARG CB C 29.99 0.5 1 124 18 18 ARG N N 120.32 0.1 1 125 19 19 LEU H H 8.17 0.05 1 126 19 19 LEU HA H 4.05 0.05 1 127 19 19 LEU HB2 H 1.72 0.05 2 128 19 19 LEU HG H 1.73 0.05 1 129 19 19 LEU HD1 H 0.70 0.05 2 130 19 19 LEU HD2 H 0.77 0.05 2 131 19 19 LEU C C 179.73 0.5 1 132 19 19 LEU CA C 57.80 0.5 1 133 19 19 LEU CB C 39.98 0.5 1 134 19 19 LEU CG C 27.95 0.5 1 135 19 19 LEU CD1 C 23.02 0.5 2 136 19 19 LEU CD2 C 23.35 0.5 2 137 19 19 LEU N N 117.24 0.1 1 138 20 20 LYS H H 7.86 0.05 1 139 20 20 LYS C C 178.20 0.5 1 140 20 20 LYS CA C 57.14 0.5 1 141 20 20 LYS CB C 30.80 0.5 1 142 20 20 LYS N N 119.32 0.1 1 143 21 21 ILE H H 7.44 0.05 1 144 21 21 ILE HA H 3.58 0.05 1 145 21 21 ILE HB H 1.85 0.05 1 146 21 21 ILE HG12 H 1.02 0.05 2 147 21 21 ILE HG13 H 1.62 0.05 2 148 21 21 ILE HG2 H 0.67 0.05 1 149 21 21 ILE HD1 H 0.61 0.05 1 150 21 21 ILE C C 177.25 0.5 1 151 21 21 ILE CA C 64.91 0.5 1 152 21 21 ILE CB C 36.39 0.5 1 153 21 21 ILE CG1 C 30.57 0.5 1 154 21 21 ILE CG2 C 16.60 0.5 1 155 21 21 ILE CD1 C 13.40 0.5 1 156 21 21 ILE N N 117.02 0.1 1 157 22 22 LEU H H 7.99 0.05 1 158 22 22 LEU HA H 3.95 0.05 1 159 22 22 LEU HB2 H 1.62 0.05 2 160 22 22 LEU HB3 H 1.81 0.05 2 161 22 22 LEU HG H 1.67 0.05 1 162 22 22 LEU HD1 H 0.58 0.05 2 163 22 22 LEU HD2 H 0.71 0.05 2 164 22 22 LEU C C 178.26 0.5 1 165 22 22 LEU CA C 57.94 0.5 1 166 22 22 LEU CB C 41.30 0.5 1 167 22 22 LEU CG C 26.51 0.5 1 168 22 22 LEU CD1 C 24.03 0.5 2 169 22 22 LEU CD2 C 24.44 0.5 2 170 22 22 LEU N N 119.55 0.1 1 171 23 23 GLU H H 8.07 0.05 1 172 23 23 GLU HA H 3.93 0.05 1 173 23 23 GLU HB2 H 2.19 0.05 2 174 23 23 GLU HG2 H 2.11 0.05 2 175 23 23 GLU HG3 H 2.42 0.05 2 176 23 23 GLU C C 179.98 0.5 1 177 23 23 GLU CA C 59.00 0.5 1 178 23 23 GLU CB C 28.88 0.5 1 179 23 23 GLU CG C 35.95 0.5 1 180 23 23 GLU N N 117.70 0.1 1 181 24 24 VAL H H 7.58 0.05 1 182 24 24 VAL HA H 3.78 0.05 1 183 24 24 VAL HB H 2.04 0.05 1 184 24 24 VAL HG1 H 1.02 0.05 2 185 24 24 VAL HG2 H 0.90 0.05 2 186 24 24 VAL C C 179.20 0.5 1 187 24 24 VAL CA C 65.52 0.5 1 188 24 24 VAL CB C 30.93 0.5 1 189 24 24 VAL CG1 C 22.45 0.5 2 190 24 24 VAL CG2 C 22.24 0.5 2 191 24 24 VAL N N 118.24 0.1 1 192 25 25 LEU H H 7.94 0.05 1 193 25 25 LEU C C 177.09 0.5 1 194 25 25 LEU CA C 56.68 0.5 1 195 25 25 LEU CB C 42.07 0.5 1 196 25 25 LEU N N 119.31 0.1 1 197 26 26 GLN H H 7.53 0.05 1 198 26 26 GLN HA H 4.20 0.05 1 199 26 26 GLN HB2 H 2.10 0.05 2 200 26 26 GLN HB3 H 2.56 0.05 2 201 26 26 GLN HG2 H 2.31 0.05 2 202 26 26 GLN HG3 H 2.56 0.05 2 203 26 26 GLN C C 176.65 0.5 1 204 26 26 GLN CA C 55.51 0.5 1 205 26 26 GLN CB C 28.91 0.5 1 206 26 26 GLN CG C 34.44 0.5 1 207 26 26 GLN N N 114.44 0.1 1 208 27 27 GLU H H 7.50 0.05 1 209 27 27 GLU C C 176.92 0.5 1 210 27 27 GLU CA C 54.83 0.5 1 211 27 27 GLU N N 122.74 0.1 1 212 28 28 PRO C C 177.83 0.5 1 213 28 28 PRO CA C 64.49 0.5 1 214 28 28 PRO CB C 31.22 0.5 1 215 28 28 PRO CG C 26.90 0.5 1 216 29 29 ASP H H 8.48 0.05 1 217 29 29 ASP HA H 4.52 0.05 1 218 29 29 ASP HB2 H 2.57 0.05 2 219 29 29 ASP HB3 H 2.72 0.05 2 220 29 29 ASP C C 176.14 0.5 1 221 29 29 ASP CA C 54.72 0.5 1 222 29 29 ASP CB C 39.75 0.5 1 223 29 29 ASP N N 114.62 0.1 1 224 30 30 ASN H H 7.80 0.05 1 225 30 30 ASN HA H 4.87 0.05 1 226 30 30 ASN HB2 H 2.79 0.05 2 227 30 30 ASN C C 173.25 0.5 1 228 30 30 ASN CA C 51.78 0.5 1 229 30 30 ASN CB C 38.13 0.5 1 230 30 30 ASN N N 117.89 0.1 1 231 31 31 HIS H H 7.49 0.05 1 232 31 31 HIS HA H 4.54 0.05 1 233 31 31 HIS HB2 H 3.10 0.05 2 234 31 31 HIS C C 174.92 0.5 1 235 31 31 HIS CA C 56.88 0.5 1 236 31 31 HIS CB C 29.38 0.5 1 237 31 31 HIS N N 117.57 0.1 1 238 32 32 HIS H H 7.75 0.05 1 239 32 32 HIS HA H 4.95 0.05 1 240 32 32 HIS HB2 H 2.76 0.05 2 241 32 32 HIS HB3 H 2.91 0.05 2 242 32 32 HIS C C 175.17 0.5 1 243 32 32 HIS CA C 54.33 0.5 1 244 32 32 HIS CB C 30.97 0.5 1 245 32 32 HIS N N 115.66 0.1 1 246 33 33 VAL H H 8.74 0.05 1 247 33 33 VAL HA H 4.86 0.05 1 248 33 33 VAL HB H 2.14 0.05 1 249 33 33 VAL HG1 H 1.01 0.05 2 250 33 33 VAL HG2 H 0.92 0.05 2 251 33 33 VAL C C 174.74 0.5 1 252 33 33 VAL CA C 59.24 0.5 1 253 33 33 VAL CB C 34.52 0.5 1 254 33 33 VAL CG1 C 20.92 0.5 2 255 33 33 VAL CG2 C 21.11 0.5 2 256 33 33 VAL N N 118.59 0.1 1 257 34 34 SER H H 9.24 0.05 1 258 34 34 SER C C 174.91 0.5 1 259 34 34 SER CA C 56.26 0.5 1 260 34 34 SER CB C 65.41 0.5 1 261 34 34 SER N N 122.11 0.1 1 262 35 35 ALA H H 9.64 0.05 1 263 35 35 ALA HA H 3.51 0.05 1 264 35 35 ALA HB H 0.62 0.05 1 265 35 35 ALA C C 179.03 0.5 1 266 35 35 ALA CA C 54.82 0.5 1 267 35 35 ALA CB C 16.76 0.5 1 268 35 35 ALA N N 123.69 0.1 1 269 36 36 GLU H H 8.77 0.05 1 270 36 36 GLU HG2 H 2.59 0.05 2 271 36 36 GLU HG3 H 2.29 0.05 2 272 36 36 GLU C C 179.10 0.5 1 273 36 36 GLU CA C 60.75 0.5 1 274 36 36 GLU CB C 27.83 0.5 1 275 36 36 GLU CG C 37.52 0.5 1 276 36 36 GLU N N 115.64 0.1 1 277 37 37 ASP H H 8.09 0.05 1 278 37 37 ASP HB2 H 2.93 0.05 2 279 37 37 ASP C C 179.05 0.5 1 280 37 37 ASP CA C 56.51 0.5 1 281 37 37 ASP CB C 39.52 0.5 1 282 37 37 ASP N N 121.01 0.1 1 283 38 38 LEU H H 8.17 0.05 1 284 38 38 LEU HA H 3.84 0.05 1 285 38 38 LEU HB2 H 1.74 0.05 2 286 38 38 LEU HG H 1.60 0.05 1 287 38 38 LEU C C 178.12 0.5 1 288 38 38 LEU CA C 58.37 0.5 1 289 38 38 LEU CB C 40.82 0.5 1 290 38 38 LEU CD1 C 25.35 0.5 2 291 38 38 LEU N N 124.17 0.1 1 292 39 39 TYR H H 8.52 0.05 1 293 39 39 TYR HB2 H 3.25 0.05 2 294 39 39 TYR C C 175.71 0.5 1 295 39 39 TYR CA C 60.39 0.5 1 296 39 39 TYR CB C 38.45 0.5 1 297 39 39 TYR N N 119.05 0.1 1 298 40 40 LYS H H 7.85 0.05 1 299 40 40 LYS C C 178.51 0.5 1 300 40 40 LYS CA C 58.84 0.5 1 301 40 40 LYS CB C 31.47 0.5 1 302 40 40 LYS N N 117.86 0.1 1 303 41 41 ARG H H 7.68 0.05 1 304 41 41 ARG C C 178.51 0.5 1 305 41 41 ARG CA C 57.28 0.5 1 306 41 41 ARG CB C 27.87 0.5 1 307 41 41 ARG CG C 26.64 0.5 1 308 41 41 ARG CD C 41.82 0.5 1 309 41 41 ARG N N 118.64 0.1 1 310 42 42 LEU H H 8.01 0.05 1 311 42 42 LEU C C 179.41 0.5 1 312 42 42 LEU CA C 57.53 0.5 1 313 42 42 LEU CB C 40.00 0.5 1 314 42 42 LEU N N 119.11 0.1 1 315 43 43 ILE H H 8.05 0.05 1 316 43 43 ILE HA H 3.92 0.05 1 317 43 43 ILE HB H 1.86 0.05 1 318 43 43 ILE HG12 H 0.91 0.05 2 319 43 43 ILE HG2 H 0.81 0.05 1 320 43 43 ILE HD1 H 0.57 0.05 1 321 43 43 ILE C C 181.70 0.5 1 322 43 43 ILE CA C 62.69 0.5 1 323 43 43 ILE CB C 35.40 0.5 1 324 43 43 ILE CG1 C 26.56 0.5 1 325 43 43 ILE CG2 C 16.75 0.5 1 326 43 43 ILE CD1 C 10.02 0.5 1 327 43 43 ILE N N 119.97 0.1 1 328 44 44 ASP H H 8.20 0.05 1 329 44 44 ASP HA H 4.39 0.05 1 330 44 44 ASP HB2 H 2.69 0.05 2 331 44 44 ASP HB3 H 2.92 0.05 2 332 44 44 ASP C C 178.23 0.5 1 333 44 44 ASP CA C 56.73 0.5 1 334 44 44 ASP CB C 39.76 0.5 1 335 44 44 ASP N N 123.82 0.1 1 336 45 45 MET H H 7.72 0.05 1 337 45 45 MET C C 176.44 0.5 1 338 45 45 MET CA C 55.96 0.5 1 339 45 45 MET CB C 33.56 0.5 1 340 45 45 MET CG C 31.23 0.5 1 341 45 45 MET N N 116.76 0.1 1 342 46 46 GLY H H 8.01 0.05 1 343 46 46 GLY C C 174.91 0.5 1 344 46 46 GLY CA C 44.61 0.5 1 345 46 46 GLY N N 107.76 0.1 1 346 47 47 GLU H H 7.85 0.05 1 347 47 47 GLU HG2 H 2.06 0.05 2 348 47 47 GLU C C 175.85 0.5 1 349 47 47 GLU CA C 54.55 0.5 1 350 47 47 GLU CB C 29.18 0.5 1 351 47 47 GLU CG C 35.30 0.5 1 352 47 47 GLU N N 118.87 0.1 1 353 48 48 GLU H H 8.73 0.05 1 354 48 48 GLU HG2 H 2.13 0.05 2 355 48 48 GLU C C 174.88 0.5 1 356 48 48 GLU CA C 54.70 0.5 1 357 48 48 GLU CB C 28.38 0.5 1 358 48 48 GLU CG C 35.70 0.5 1 359 48 48 GLU N N 123.48 0.1 1 360 49 49 ILE H H 7.43 0.05 1 361 49 49 ILE HA H 4.37 0.05 1 362 49 49 ILE HB H 1.65 0.05 1 363 49 49 ILE HG12 H 1.61 0.05 2 364 49 49 ILE HG13 H 1.23 0.05 2 365 49 49 ILE HG2 H 0.82 0.05 1 366 49 49 ILE HD1 H 0.80 0.05 1 367 49 49 ILE C C 174.08 0.5 1 368 49 49 ILE CA C 59.20 0.5 1 369 49 49 ILE CB C 40.60 0.5 1 370 49 49 ILE CG1 C 27.36 0.5 1 371 49 49 ILE CG2 C 16.67 0.5 1 372 49 49 ILE CD1 C 14.48 0.5 1 373 49 49 ILE N N 122.98 0.1 1 374 50 50 GLY H H 8.27 0.05 1 375 50 50 GLY HA2 H 3.97 0.05 2 376 50 50 GLY HA3 H 4.45 0.05 2 377 50 50 GLY C C 174.57 0.5 1 378 50 50 GLY CA C 43.86 0.5 1 379 50 50 GLY N N 111.32 0.1 1 380 51 51 LEU H H 8.36 0.05 1 381 51 51 LEU C C 178.34 0.5 1 382 51 51 LEU CA C 57.51 0.5 1 383 51 51 LEU CB C 39.80 0.5 1 384 51 51 LEU N N 125.27 0.1 1 385 52 52 ALA H H 8.65 0.05 1 386 52 52 ALA HA H 3.94 0.05 1 387 52 52 ALA HB H 1.35 0.05 1 388 52 52 ALA C C 180.95 0.5 1 389 52 52 ALA CA C 54.61 0.5 1 390 52 52 ALA CB C 17.06 0.5 1 391 52 52 ALA N N 118.63 0.1 1 392 53 53 THR H H 7.35 0.05 1 393 53 53 THR HA H 3.77 0.05 1 394 53 53 THR HB H 3.85 0.05 1 395 53 53 THR HG2 H 1.11 0.05 1 396 53 53 THR C C 175.09 0.5 1 397 53 53 THR CA C 65.51 0.5 1 398 53 53 THR CB C 67.23 0.5 1 399 53 53 THR CG2 C 22.46 0.5 1 400 53 53 THR N N 117.02 0.1 1 401 54 54 VAL H H 7.43 0.05 1 402 54 54 VAL HB H 2.24 0.05 1 403 54 54 VAL HG1 H 0.71 0.05 2 404 54 54 VAL HG2 H 0.92 0.05 2 405 54 54 VAL C C 177.69 0.5 1 406 54 54 VAL CA C 67.00 0.5 1 407 54 54 VAL CB C 30.40 0.5 1 408 54 54 VAL CG1 C 21.50 0.5 2 409 54 54 VAL CG2 C 23.11 0.5 2 410 54 54 VAL N N 122.18 0.1 1 411 55 55 TYR H H 8.00 0.05 1 412 55 55 TYR HB2 H 2.61 0.05 2 413 55 55 TYR C C 177.58 0.5 1 414 55 55 TYR CA C 62.42 0.5 1 415 55 55 TYR CB C 37.93 0.5 1 416 55 55 TYR N N 115.62 0.1 1 417 56 56 ARG H H 7.75 0.05 1 418 56 56 ARG C C 178.63 0.5 1 419 56 56 ARG CA C 59.07 0.5 1 420 56 56 ARG CB C 29.04 0.5 1 421 56 56 ARG N N 119.19 0.1 1 422 57 57 VAL H H 7.73 0.05 1 423 57 57 VAL HB H 1.49 0.05 1 424 57 57 VAL HG1 H -0.01 0.05 2 425 57 57 VAL HG2 H 0.62 0.05 2 426 57 57 VAL C C 177.07 0.5 1 427 57 57 VAL CA C 65.44 0.5 1 428 57 57 VAL CB C 30.42 0.5 1 429 57 57 VAL CG1 C 21.56 0.5 2 430 57 57 VAL CG2 C 23.16 0.5 2 431 57 57 VAL N N 117.30 0.1 1 432 58 58 LEU H H 7.92 0.05 1 433 58 58 LEU HG H 1.20 0.05 1 434 58 58 LEU HD1 H 0.12 0.05 2 435 58 58 LEU HD2 H -0.05 0.05 2 436 58 58 LEU C C 178.71 0.5 1 437 58 58 LEU CA C 57.38 0.5 1 438 58 58 LEU CB C 39.48 0.5 1 439 58 58 LEU CG C 25.20 0.5 1 440 58 58 LEU CD1 C 20.67 0.5 2 441 58 58 LEU N N 117.20 0.1 1 442 59 59 ASN H H 8.42 0.05 1 443 59 59 ASN C C 177.55 0.5 1 444 59 59 ASN CA C 56.14 0.5 1 445 59 59 ASN CB C 37.40 0.5 1 446 59 59 ASN N N 116.78 0.1 1 447 60 60 GLN H H 7.65 0.05 1 448 60 60 GLN C C 181.34 0.5 1 449 60 60 GLN CA C 58.26 0.5 1 450 60 60 GLN CB C 26.61 0.5 1 451 60 60 GLN N N 119.61 0.1 1 452 61 61 PHE H H 8.78 0.05 1 453 61 61 PHE C C 178.01 0.5 1 454 61 61 PHE CA C 56.30 0.5 1 455 61 61 PHE CB C 36.13 0.5 1 456 61 61 PHE N N 120.34 0.1 1 457 62 62 ASP H H 8.78 0.05 1 458 62 62 ASP C C 179.16 0.5 1 459 62 62 ASP CA C 56.43 0.5 1 460 62 62 ASP CB C 41.06 0.5 1 461 62 62 ASP N N 125.19 0.1 1 462 63 63 ASP H H 8.42 0.05 1 463 63 63 ASP C C 177.56 0.5 1 464 63 63 ASP CA C 56.73 0.5 1 465 63 63 ASP CB C 40.03 0.5 1 466 63 63 ASP N N 120.20 0.1 1 467 64 64 ALA H H 7.13 0.05 1 468 64 64 ALA HA H 4.50 0.05 1 469 64 64 ALA HB H 1.20 0.05 1 470 64 64 ALA C C 177.14 0.5 1 471 64 64 ALA CA C 50.53 0.5 1 472 64 64 ALA CB C 20.31 0.5 1 473 64 64 ALA N N 114.88 0.1 1 474 65 65 GLY H H 8.09 0.05 1 475 65 65 GLY C C 173.73 0.5 1 476 65 65 GLY CA C 45.85 0.5 1 477 65 65 GLY N N 109.13 0.1 1 478 66 66 ILE H H 8.10 0.05 1 479 66 66 ILE HA H 3.40 0.05 1 480 66 66 ILE HB H 0.94 0.05 1 481 66 66 ILE HG12 H 0.36 0.05 2 482 66 66 ILE HG13 H 0.97 0.05 2 483 66 66 ILE HG2 H -0.05 0.05 1 484 66 66 ILE HD1 H -0.41 0.05 1 485 66 66 ILE C C 175.58 0.5 1 486 66 66 ILE CA C 62.70 0.5 1 487 66 66 ILE CB C 39.02 0.5 1 488 66 66 ILE CG1 C 29.10 0.5 1 489 66 66 ILE CG2 C 15.15 0.5 1 490 66 66 ILE CD1 C 12.69 0.5 1 491 66 66 ILE N N 118.50 0.1 1 492 67 67 VAL HA H 4.99 0.05 1 493 67 67 VAL HB H 2.22 0.05 1 494 67 67 VAL HG1 H 0.71 0.05 2 495 67 67 VAL HG2 H 0.78 0.05 2 496 67 67 VAL C C 174.50 0.5 1 497 67 67 VAL CA C 56.51 0.5 1 498 67 67 VAL CB C 33.82 0.5 1 499 67 67 VAL CG1 C 18.34 0.5 2 500 67 67 VAL CG2 C 21.76 0.5 2 501 68 68 THR H H 8.96 0.05 1 502 68 68 THR HA H 4.32 0.05 1 503 68 68 THR HB H 3.68 0.05 1 504 68 68 THR HG2 H 0.68 0.05 1 505 68 68 THR C C 172.06 0.5 1 506 68 68 THR CA C 61.78 0.5 1 507 68 68 THR CB C 70.82 0.5 1 508 68 68 THR CG2 C 19.60 0.5 1 509 68 68 THR N N 115.11 0.1 1 510 69 69 ARG H H 8.62 0.05 1 511 69 69 ARG C C 174.42 0.5 1 512 69 69 ARG CA C 53.64 0.5 1 513 69 69 ARG CB C 31.90 0.5 1 514 69 69 ARG N N 128.30 0.1 1 515 70 70 HIS H H 8.86 0.05 1 516 70 70 HIS C C 173.88 0.5 1 517 70 70 HIS CA C 53.95 0.5 1 518 70 70 HIS CB C 32.21 0.5 1 519 70 70 HIS N N 126.13 0.1 1 520 71 71 ASN H H 8.57 0.05 1 521 71 71 ASN HB2 H 2.56 0.05 2 522 71 71 ASN HB3 H 2.64 0.05 2 523 71 71 ASN C C 174.15 0.5 1 524 71 71 ASN CA C 52.00 0.5 1 525 71 71 ASN CB C 39.74 0.5 1 526 71 71 ASN N N 120.84 0.1 1 527 72 72 PHE H H 8.59 0.05 1 528 72 72 PHE HB2 H 2.80 0.05 2 529 72 72 PHE HB3 H 3.26 0.05 2 530 72 72 PHE C C 175.64 0.5 1 531 72 72 PHE CA C 55.60 0.5 1 532 72 72 PHE CB C 40.79 0.5 1 533 72 72 PHE N N 121.85 0.1 1 534 73 73 GLU H H 8.64 0.05 1 535 73 73 GLU C C 177.22 0.5 1 536 73 73 GLU CA C 57.00 0.5 1 537 73 73 GLU CB C 29.09 0.5 1 538 73 73 GLU CG C 35.67 0.5 1 539 73 73 GLU N N 121.40 0.1 1 540 74 74 GLY HA2 H 3.83 0.05 2 541 74 74 GLY HA3 H 4.16 0.05 2 542 74 74 GLY C C 175.63 0.5 1 543 74 74 GLY CA C 45.01 0.5 1 544 75 75 GLY H H 8.19 0.05 1 545 75 75 GLY HA2 H 3.94 0.05 2 546 75 75 GLY HA3 H 4.11 0.05 2 547 75 75 GLY C C 174.36 0.5 1 548 75 75 GLY CA C 44.98 0.5 1 549 75 75 GLY N N 107.75 0.1 1 550 76 76 LYS H H 7.40 0.05 1 551 76 76 LYS C C 175.77 0.5 1 552 76 76 LYS CA C 55.54 0.5 1 553 76 76 LYS CB C 32.80 0.5 1 554 76 76 LYS CG C 24.48 0.5 1 555 76 76 LYS CD C 28.50 0.5 1 556 76 76 LYS CE C 41.85 0.5 1 557 76 76 LYS N N 121.07 0.1 1 558 77 77 SER H H 8.45 0.05 1 559 77 77 SER HB2 H 3.49 0.05 2 560 77 77 SER C C 173.81 0.5 1 561 77 77 SER CA C 57.51 0.5 1 562 77 77 SER CB C 64.88 0.5 1 563 77 77 SER N N 118.30 0.1 1 564 78 78 VAL H H 8.45 0.05 1 565 78 78 VAL HA H 4.45 0.05 1 566 78 78 VAL HB H 1.76 0.05 1 567 78 78 VAL HG1 H 0.63 0.05 2 568 78 78 VAL HG2 H 0.77 0.05 2 569 78 78 VAL C C 173.11 0.5 1 570 78 78 VAL CA C 59.06 0.5 1 571 78 78 VAL CB C 35.10 0.5 1 572 78 78 VAL CG1 C 19.29 0.5 2 573 78 78 VAL CG2 C 21.45 0.5 2 574 78 78 VAL N N 116.82 0.1 1 575 79 79 PHE H H 8.90 0.05 1 576 79 79 PHE C C 174.10 0.5 1 577 79 79 PHE CA C 56.86 0.5 1 578 79 79 PHE CB C 41.83 0.5 1 579 79 79 PHE N N 119.46 0.1 1 580 80 80 GLU H H 8.63 0.05 1 581 80 80 GLU C C 175.98 0.5 1 582 80 80 GLU CA C 53.01 0.5 1 583 80 80 GLU CB C 34.03 0.5 1 584 80 80 GLU CG C 34.90 0.5 1 585 80 80 GLU N N 118.80 0.1 1 586 81 81 LEU H H 9.29 0.05 1 587 81 81 LEU HD1 H 0.78 0.05 2 588 81 81 LEU HD2 H 0.70 0.05 2 589 81 81 LEU C C 173.77 0.5 1 590 81 81 LEU CA C 53.86 0.5 1 591 81 81 LEU CB C 39.52 0.5 1 592 81 81 LEU CD1 C 23.58 0.5 2 593 81 81 LEU CD2 C 25.86 0.5 2 594 81 81 LEU N N 130.01 0.1 1 595 82 82 THR H H 7.87 0.05 1 596 82 82 THR HA H 4.37 0.05 1 597 82 82 THR HB H 3.81 0.05 1 598 82 82 THR HG2 H 1.09 0.05 1 599 82 82 THR C C 172.43 0.5 1 600 82 82 THR CA C 60.80 0.5 1 601 82 82 THR CB C 70.32 0.5 1 602 82 82 THR CG2 C 21.24 0.5 1 603 82 82 THR N N 124.23 0.1 1 604 83 83 GLN H H 8.21 0.05 1 605 83 83 GLN HA H 4.20 0.05 1 606 83 83 GLN HB2 H 1.94 0.05 2 607 83 83 GLN HG2 H 2.22 0.05 2 608 83 83 GLN HG3 H 2.36 0.05 2 609 83 83 GLN C C 175.87 0.5 1 610 83 83 GLN CA C 55.57 0.5 1 611 83 83 GLN CB C 28.59 0.5 1 612 83 83 GLN CG C 33.25 0.5 1 613 83 83 GLN N N 125.43 0.1 1 614 84 84 GLN H H 8.58 0.05 1 615 84 84 GLN HA H 4.54 0.05 1 616 84 84 GLN HG2 H 2.28 0.05 1 617 84 84 GLN C C 175.32 0.5 1 618 84 84 GLN CA C 53.40 0.5 1 619 84 84 GLN CB C 31.22 0.5 1 620 84 84 GLN CG C 32.92 0.5 1 621 84 84 GLN N N 121.87 0.1 1 622 85 85 HIS H H 8.61 0.05 1 623 85 85 HIS C C 176.77 0.5 1 624 85 85 HIS CA C 55.84 0.5 1 625 85 85 HIS CB C 32.21 0.5 1 626 85 85 HIS N N 124.84 0.1 1 627 86 86 HIS H H 8.24 0.05 1 628 86 86 HIS C C 176.40 0.5 1 629 86 86 HIS CA C 55.88 0.5 1 630 86 86 HIS CB C 32.55 0.5 1 631 86 86 HIS N N 122.31 0.1 1 632 87 87 HIS C C 173.93 0.5 1 633 87 87 HIS CA C 54.86 0.5 1 634 88 88 ASP H H 8.05 0.05 1 635 88 88 ASP C C 174.69 0.5 1 636 88 88 ASP CA C 53.26 0.5 1 637 88 88 ASP CB C 40.77 0.5 1 638 88 88 ASP N N 120.24 0.1 1 639 89 89 HIS H H 7.05 0.05 1 640 89 89 HIS C C 172.55 0.5 1 641 89 89 HIS CA C 55.91 0.5 1 642 89 89 HIS CB C 33.03 0.5 1 643 89 89 HIS N N 113.56 0.1 1 644 90 90 LEU H H 9.37 0.05 1 645 90 90 LEU C C 173.18 0.5 1 646 90 90 LEU CA C 52.70 0.5 1 647 90 90 LEU CB C 42.59 0.5 1 648 90 90 LEU N N 127.42 0.1 1 649 91 91 ILE H H 9.06 0.05 1 650 91 91 ILE HB H 1.68 0.05 1 651 91 91 ILE HG12 H 1.12 0.05 2 652 91 91 ILE HG13 H 1.42 0.05 2 653 91 91 ILE HG2 H 0.76 0.05 1 654 91 91 ILE HD1 H 0.77 0.05 1 655 91 91 ILE C C 174.51 0.5 1 656 91 91 ILE CA C 59.54 0.5 1 657 91 91 ILE CB C 40.27 0.5 1 658 91 91 ILE CG1 C 29.49 0.5 1 659 91 91 ILE CG2 C 17.00 0.5 1 660 91 91 ILE CD1 C 14.20 0.5 1 661 91 91 ILE N N 127.87 0.1 1 662 92 92 CYS H H 8.18 0.05 1 663 92 92 CYS C C 177.14 0.5 1 664 92 92 CYS CA C 57.36 0.5 1 665 92 92 CYS CB C 30.71 0.5 1 666 92 92 CYS N N 127.16 0.1 1 667 93 93 LEU H H 9.19 0.05 1 668 93 93 LEU C C 175.08 0.5 1 669 93 93 LEU CA C 54.81 0.5 1 670 93 93 LEU CB C 40.52 0.5 1 671 93 93 LEU CG C 24.11 0.5 1 672 93 93 LEU CD2 C 20.29 0.5 2 673 93 93 LEU N N 127.83 0.1 1 674 94 94 ASP H H 9.57 0.05 1 675 94 94 ASP C C 176.57 0.5 1 676 94 94 ASP CA C 56.12 0.5 1 677 94 94 ASP CB C 41.63 0.5 1 678 94 94 ASP N N 120.25 0.1 1 679 95 95 CYS H H 8.08 0.05 1 680 95 95 CYS HB2 H 3.19 0.05 2 681 95 95 CYS HB3 H 3.29 0.05 2 682 95 95 CYS C C 177.46 0.5 1 683 95 95 CYS CA C 57.36 0.5 1 684 95 95 CYS CB C 32.02 0.5 1 685 95 95 CYS N N 115.55 0.1 1 686 96 96 GLY H H 8.29 0.05 1 687 96 96 GLY HA2 H 3.80 0.05 2 688 96 96 GLY C C 173.38 0.5 1 689 96 96 GLY CA C 45.63 0.5 1 690 96 96 GLY N N 115.89 0.1 1 691 97 97 LYS H H 8.65 0.05 1 692 97 97 LYS C C 173.71 0.5 1 693 97 97 LYS CA C 57.69 0.5 1 694 97 97 LYS CB C 33.29 0.5 1 695 97 97 LYS CG C 25.23 0.5 1 696 97 97 LYS CD C 28.92 0.5 1 697 97 97 LYS N N 124.31 0.1 1 698 98 98 VAL H H 8.05 0.05 1 699 98 98 VAL HG1 H 0.92 0.05 2 700 98 98 VAL HG2 H 1.12 0.05 2 701 98 98 VAL C C 175.71 0.5 1 702 98 98 VAL CA C 60.69 0.5 1 703 98 98 VAL CB C 32.76 0.5 1 704 98 98 VAL CG1 C 21.43 0.5 2 705 98 98 VAL CG2 C 20.87 0.5 2 706 98 98 VAL N N 122.42 0.1 1 707 99 99 ILE H H 9.92 0.05 1 708 99 99 ILE HA H 4.23 0.05 1 709 99 99 ILE HB H 1.59 0.05 1 710 99 99 ILE HG12 H 1.04 0.05 2 711 99 99 ILE HG13 H 1.21 0.05 2 712 99 99 ILE HG2 H 0.34 0.05 1 713 99 99 ILE HD1 H 0.58 0.05 1 714 99 99 ILE C C 175.42 0.5 1 715 99 99 ILE CA C 59.67 0.5 1 716 99 99 ILE CB C 39.48 0.5 1 717 99 99 ILE CG1 C 28.00 0.5 1 718 99 99 ILE CG2 C 16.52 0.5 1 719 99 99 ILE CD1 C 13.95 0.5 1 720 99 99 ILE N N 131.44 0.1 1 721 100 100 GLU H H 8.49 0.05 1 722 100 100 GLU HA H 4.98 0.05 1 723 100 100 GLU HB2 H 1.82 0.05 2 724 100 100 GLU HG2 H 1.92 0.05 2 725 100 100 GLU HG3 H 2.20 0.05 2 726 100 100 GLU C C 176.38 0.5 1 727 100 100 GLU CA C 54.27 0.5 1 728 100 100 GLU CB C 30.19 0.5 1 729 100 100 GLU CG C 36.23 0.5 1 730 100 100 GLU N N 127.20 0.1 1 731 101 101 PHE H H 8.51 0.05 1 732 101 101 PHE HB2 H 2.66 0.05 2 733 101 101 PHE C C 171.97 0.5 1 734 101 101 PHE CA C 55.87 0.5 1 735 101 101 PHE CB C 41.58 0.5 1 736 101 101 PHE N N 120.02 0.1 1 737 102 102 SER H H 8.23 0.05 1 738 102 102 SER HA H 4.55 0.05 1 739 102 102 SER HB2 H 3.73 0.05 2 740 102 102 SER C C 173.19 0.5 1 741 102 102 SER CA C 57.67 0.5 1 742 102 102 SER CB C 64.86 0.5 1 743 102 102 SER N N 113.35 0.1 1 744 103 103 ASP H H 9.82 0.05 1 745 103 103 ASP C C 174.90 0.5 1 746 103 103 ASP CA C 53.66 0.5 1 747 103 103 ASP CB C 45.21 0.5 1 748 103 103 ASP N N 126.79 0.1 1 749 105 105 SER C C 177.83 0.5 1 750 105 105 SER CA C 61.58 0.5 1 751 106 106 ILE H H 8.59 0.05 1 752 106 106 ILE HA H 3.66 0.05 1 753 106 106 ILE HB H 2.09 0.05 1 754 106 106 ILE HG12 H 1.08 0.05 2 755 106 106 ILE HG13 H 1.96 0.05 2 756 106 106 ILE HG2 H 0.91 0.05 1 757 106 106 ILE HD1 H 0.94 0.05 1 758 106 106 ILE C C 177.76 0.5 1 759 106 106 ILE CA C 65.56 0.5 1 760 106 106 ILE CG1 C 29.65 0.5 1 761 106 106 ILE CG2 C 17.02 0.5 1 762 106 106 ILE CD1 C 13.00 0.5 1 763 106 106 ILE N N 124.40 0.1 1 764 107 107 GLU H H 7.82 0.05 1 765 107 107 GLU HA H 3.74 0.05 1 766 107 107 GLU HG2 H 2.05 0.05 1 767 107 107 GLU HG3 H 2.44 0.05 1 768 107 107 GLU C C 178.78 0.5 1 769 107 107 GLU CA C 59.32 0.5 1 770 107 107 GLU CG C 36.03 0.5 1 771 107 107 GLU N N 119.94 0.1 1 772 108 108 ALA H H 8.05 0.05 1 773 108 108 ALA HA H 4.05 0.05 1 774 108 108 ALA HB H 1.52 0.05 1 775 108 108 ALA C C 180.80 0.5 1 776 108 108 ALA CA C 54.55 0.5 1 777 108 108 ALA CB C 17.52 0.5 1 778 108 108 ALA N N 120.20 0.1 1 779 109 109 ARG H H 7.70 0.05 1 780 109 109 ARG C C 178.81 0.5 1 781 109 109 ARG CA C 56.50 0.5 1 782 109 109 ARG CB C 28.12 0.5 1 783 109 109 ARG N N 118.16 0.1 1 784 110 110 GLN H H 8.50 0.05 1 785 110 110 GLN C C 177.77 0.5 1 786 110 110 GLN CA C 58.76 0.5 1 787 110 110 GLN CB C 27.07 0.5 1 788 110 110 GLN N N 118.01 0.1 1 789 111 111 ARG H H 7.76 0.05 1 790 111 111 ARG C C 179.38 0.5 1 791 111 111 ARG CA C 59.83 0.5 1 792 111 111 ARG CB C 29.40 0.5 1 793 111 111 ARG N N 117.01 0.1 1 794 112 112 GLU H H 7.69 0.05 1 795 112 112 GLU HA H 4.10 0.05 1 796 112 112 GLU HB2 H 2.07 0.05 2 797 112 112 GLU HB3 H 2.31 0.05 2 798 112 112 GLU HG2 H 2.24 0.05 2 799 112 112 GLU HG3 H 2.51 0.05 2 800 112 112 GLU C C 179.44 0.5 1 801 112 112 GLU CA C 58.68 0.5 1 802 112 112 GLU CB C 29.38 0.5 1 803 112 112 GLU CG C 35.82 0.5 1 804 112 112 GLU N N 120.55 0.1 1 805 113 113 ILE H H 8.32 0.05 1 806 113 113 ILE HB H 1.45 0.05 1 807 113 113 ILE HG12 H 1.46 0.05 2 808 113 113 ILE HG13 H 1.53 0.05 2 809 113 113 ILE HG2 H 0.03 0.05 1 810 113 113 ILE HD1 H 0.65 0.05 1 811 113 113 ILE C C 177.96 0.5 1 812 113 113 ILE CA C 64.35 0.5 1 813 113 113 ILE CB C 37.00 0.5 1 814 113 113 ILE CG1 C 28.18 0.5 1 815 113 113 ILE CG2 C 14.77 0.5 1 816 113 113 ILE CD1 C 13.97 0.5 1 817 113 113 ILE N N 121.85 0.1 1 818 114 114 ALA H H 7.83 0.05 1 819 114 114 ALA HA H 3.97 0.05 1 820 114 114 ALA HB H 1.32 0.05 1 821 114 114 ALA C C 180.06 0.5 1 822 114 114 ALA CA C 54.79 0.5 1 823 114 114 ALA CB C 17.29 0.5 1 824 114 114 ALA N N 120.01 0.1 1 825 115 115 ALA H H 8.21 0.05 1 826 115 115 ALA HA H 4.17 0.05 1 827 115 115 ALA HB H 1.56 0.05 1 828 115 115 ALA CA C 54.44 0.5 1 829 115 115 ALA CB C 17.49 0.5 1 830 115 115 ALA N N 120.67 0.1 1 831 116 116 LYS HA H 4.03 0.05 1 832 116 116 LYS HB2 H 1.89 0.05 2 833 116 116 LYS HD2 H 1.60 0.05 2 834 116 116 LYS HE2 H 2.88 0.05 2 835 116 116 LYS C C 176.46 0.5 1 836 116 116 LYS CA C 57.95 0.5 1 837 116 116 LYS CB C 31.23 0.5 1 838 116 116 LYS CG C 24.17 0.5 1 839 116 116 LYS CD C 28.63 0.5 1 840 116 116 LYS CE C 41.25 0.5 1 841 117 117 HIS H H 7.31 0.05 1 842 117 117 HIS C C 175.27 0.5 1 843 117 117 HIS CA C 55.21 0.5 1 844 117 117 HIS CB C 28.87 0.5 1 845 117 117 HIS N N 114.10 0.1 1 846 118 118 GLY H H 8.09 0.05 1 847 118 118 GLY HA2 H 4.15 0.05 2 848 118 118 GLY C C 175.01 0.5 1 849 118 118 GLY CA C 46.72 0.5 1 850 118 118 GLY N N 108.63 0.1 1 851 119 119 ILE H H 8.29 0.05 1 852 119 119 ILE HB H 1.46 0.05 1 853 119 119 ILE HG12 H 1.43 0.05 2 854 119 119 ILE HG2 H 0.57 0.05 1 855 119 119 ILE HD1 H 0.22 0.05 1 856 119 119 ILE C C 174.08 0.5 1 857 119 119 ILE CA C 59.45 0.5 1 858 119 119 ILE CB C 40.55 0.5 1 859 119 119 ILE CG1 C 29.08 0.5 1 860 119 119 ILE CG2 C 15.82 0.5 1 861 119 119 ILE CD1 C 12.94 0.5 1 862 119 119 ILE N N 121.96 0.1 1 863 120 120 ARG H H 9.40 0.05 1 864 120 120 ARG C C 174.85 0.5 1 865 120 120 ARG CA C 53.70 0.5 1 866 120 120 ARG CB C 29.93 0.5 1 867 120 120 ARG N N 129.15 0.1 1 868 121 121 LEU H H 8.31 0.05 1 869 121 121 LEU HA H 4.15 0.05 1 870 121 121 LEU HB2 H 1.57 0.05 2 871 121 121 LEU HD1 H 0.86 0.05 2 872 121 121 LEU HD2 H 0.90 0.05 2 873 121 121 LEU C C 177.03 0.5 1 874 121 121 LEU CA C 55.89 0.5 1 875 121 121 LEU CB C 42.40 0.5 1 876 121 121 LEU N N 128.61 0.1 1 877 122 122 THR H H 9.72 0.05 1 878 122 122 THR HG2 H 1.33 0.05 1 879 122 122 THR C C 174.68 0.5 1 880 122 122 THR CA C 62.19 0.5 1 881 122 122 THR CB C 70.27 0.5 1 882 122 122 THR CG2 C 20.85 0.5 1 883 122 122 THR N N 116.18 0.1 1 884 123 123 ASN H H 8.29 0.05 1 885 123 123 ASN C C 172.83 0.5 1 886 123 123 ASN CA C 52.91 0.5 1 887 123 123 ASN CB C 43.13 0.5 1 888 123 123 ASN N N 118.17 0.1 1 889 124 124 HIS H H 9.01 0.05 1 890 124 124 HIS C C 172.02 0.5 1 891 124 124 HIS CA C 55.96 0.5 1 892 124 124 HIS CB C 33.23 0.5 1 893 124 124 HIS N N 115.64 0.1 1 894 125 125 SER H H 9.47 0.05 1 895 125 125 SER C C 172.99 0.5 1 896 125 125 SER CA C 56.65 0.5 1 897 125 125 SER CB C 65.12 0.5 1 898 125 125 SER N N 113.01 0.1 1 899 126 126 LEU H H 9.61 0.05 1 900 126 126 LEU C C 174.12 0.5 1 901 126 126 LEU CA C 54.09 0.5 1 902 126 126 LEU CB C 43.65 0.5 1 903 126 126 LEU N N 130.28 0.1 1 904 127 127 TYR H H 9.15 0.05 1 905 127 127 TYR C C 174.64 0.5 1 906 127 127 TYR CA C 56.65 0.5 1 907 127 127 TYR CB C 42.84 0.5 1 908 127 127 TYR N N 126.30 0.1 1 909 128 128 LEU H H 9.25 0.05 1 910 128 128 LEU HD1 H 1.05 0.05 2 911 128 128 LEU C C 174.55 0.5 1 912 128 128 LEU CA C 52.78 0.5 1 913 128 128 LEU CB C 44.45 0.5 1 914 128 128 LEU CG C 26.33 0.5 1 915 128 128 LEU CD1 C 24.13 0.5 2 916 128 128 LEU N N 120.44 0.1 1 917 129 129 TYR H H 8.95 0.05 1 918 129 129 TYR C C 176.19 0.5 1 919 129 129 TYR CA C 55.02 0.5 1 920 129 129 TYR CB C 42.33 0.5 1 921 129 129 TYR N N 116.51 0.1 1 922 130 130 GLY H H 8.11 0.05 1 923 130 130 GLY C C 170.56 0.5 1 924 130 130 GLY CA C 45.73 0.5 1 925 130 130 GLY N N 106.87 0.1 1 926 131 131 HIS H H 7.80 0.05 1 927 131 131 HIS C C 173.73 0.5 1 928 131 131 HIS CA C 53.80 0.5 1 929 131 131 HIS CB C 32.03 0.5 1 930 131 131 HIS N N 116.44 0.1 1 931 132 132 CYS H H 9.63 0.05 1 932 132 132 CYS C C 176.37 0.5 1 933 132 132 CYS CA C 60.30 0.5 1 934 132 132 CYS CB C 28.61 0.5 1 935 132 132 CYS N N 124.03 0.1 1 936 133 133 ALA H H 8.67 0.05 1 937 133 133 ALA HA H 4.17 0.05 1 938 133 133 ALA HB H 1.33 0.05 1 939 133 133 ALA C C 177.26 0.5 1 940 133 133 ALA CA C 53.87 0.5 1 941 133 133 ALA CB C 19.02 0.5 1 942 133 133 ALA N N 130.90 0.1 1 943 134 134 GLU H H 7.96 0.05 1 944 134 134 GLU HA H 4.52 0.05 1 945 134 134 GLU HB2 H 1.89 0.05 2 946 134 134 GLU HB3 H 1.98 0.05 2 947 134 134 GLU HG2 H 2.15 0.05 2 948 134 134 GLU HG3 H 2.22 0.05 2 949 134 134 GLU C C 175.14 0.5 1 950 134 134 GLU CA C 54.90 0.5 1 951 134 134 GLU CB C 31.45 0.5 1 952 134 134 GLU CG C 35.31 0.5 1 953 134 134 GLU N N 116.51 0.1 1 954 135 135 GLY H H 8.52 0.05 1 955 135 135 GLY C C 172.91 0.5 1 956 135 135 GLY CA C 44.69 0.5 1 957 135 135 GLY N N 111.46 0.1 1 958 136 136 ASP H H 8.39 0.05 1 959 136 136 ASP HB2 H 2.52 0.05 2 960 136 136 ASP C C 176.41 0.5 1 961 136 136 ASP CA C 52.62 0.5 1 962 136 136 ASP CB C 40.82 0.5 1 963 136 136 ASP N N 119.80 0.1 1 964 137 137 CYS H H 7.96 0.05 1 965 137 137 CYS C C 176.76 0.5 1 966 137 137 CYS CA C 59.07 0.5 1 967 137 137 CYS CB C 30.75 0.5 1 968 137 137 CYS N N 126.34 0.1 1 969 138 138 ARG H H 8.22 0.05 1 970 138 138 ARG C C 177.73 0.5 1 971 138 138 ARG CA C 58.21 0.5 1 972 138 138 ARG CB C 28.65 0.5 1 973 138 138 ARG N N 122.31 0.1 1 974 139 139 GLU H H 7.58 0.05 1 975 139 139 GLU HA H 4.42 0.05 1 976 139 139 GLU HB2 H 1.83 0.05 2 977 139 139 GLU HB3 H 2.22 0.05 2 978 139 139 GLU HG2 H 2.22 0.05 2 979 139 139 GLU C C 175.42 0.5 1 980 139 139 GLU CA C 54.99 0.5 1 981 139 139 GLU CB C 29.93 0.5 1 982 139 139 GLU CG C 35.41 0.5 1 983 139 139 GLU N N 115.15 0.1 1 984 140 140 ASP H H 7.35 0.05 1 985 140 140 ASP C C 176.22 0.5 1 986 140 140 ASP CA C 52.23 0.5 1 987 140 140 ASP CB C 41.32 0.5 1 988 140 140 ASP N N 118.81 0.1 1 989 141 141 GLU H H 8.95 0.05 1 990 141 141 GLU HA H 4.12 0.05 1 991 141 141 GLU HB2 H 1.84 0.05 1 992 141 141 GLU HG2 H 1.90 0.05 2 993 141 141 GLU HG3 H 1.97 0.05 2 994 141 141 GLU C C 177.00 0.5 1 995 141 141 GLU CA C 57.50 0.5 1 996 141 141 GLU CB C 28.72 0.5 1 997 141 141 GLU CG C 35.20 0.5 1 998 141 141 GLU N N 125.05 0.1 1 999 142 142 HIS H H 8.46 0.05 1 1000 142 142 HIS C C 175.69 0.5 1 1001 142 142 HIS CA C 54.52 0.5 1 1002 142 142 HIS N N 117.24 0.1 1 1003 143 143 ALA H H 7.37 0.05 1 1004 143 143 ALA HA H 3.91 0.05 1 1005 143 143 ALA HB H 1.18 0.05 1 1006 143 143 ALA C C 178.94 0.5 1 1007 143 143 ALA CA C 54.12 0.5 1 1008 143 143 ALA CB C 19.07 0.5 1 1009 143 143 ALA N N 122.84 0.1 1 1010 144 144 HIS H H 8.82 0.05 1 1011 144 144 HIS C C 175.12 0.5 1 1012 144 144 HIS CA C 54.15 0.5 1 1013 144 144 HIS N N 111.60 0.1 1 1014 145 145 GLU H H 7.43 0.05 1 1015 145 145 GLU HA H 4.38 0.05 1 1016 145 145 GLU HB2 H 2.07 0.05 2 1017 145 145 GLU HB3 H 2.16 0.05 2 1018 145 145 GLU HG2 H 2.41 0.05 2 1019 145 145 GLU C C 177.26 0.5 1 1020 145 145 GLU CA C 56.50 0.5 1 1021 145 145 GLU CB C 29.65 0.5 1 1022 145 145 GLU CG C 36.18 0.5 1 1023 145 145 GLU N N 118.87 0.1 1 1024 146 146 GLY H H 8.72 0.05 1 1025 146 146 GLY HA2 H 3.56 0.05 2 1026 146 146 GLY HA3 H 3.82 0.05 2 1027 146 146 GLY C C 173.42 0.5 1 1028 146 146 GLY CA C 45.03 0.5 1 1029 146 146 GLY N N 109.68 0.1 1 1030 147 147 LYS H H 7.86 0.05 1 1031 147 147 LYS HA H 4.15 0.05 1 1032 147 147 LYS HG2 H 1.38 0.05 2 1033 147 147 LYS HE2 H 2.96 0.05 2 1034 147 147 LYS C C 173.46 0.5 1 1035 147 147 LYS CA C 56.85 0.5 1 1036 147 147 LYS CB C 33.05 0.5 1 1037 147 147 LYS CG C 28.45 0.5 1 1038 147 147 LYS CD C 28.45 0.5 1 1039 147 147 LYS CE C 41.44 0.5 1 1040 147 147 LYS N N 126.99 0.1 1 stop_ save_