data_17767 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of cl-BABP/SS complexed with glycochenodeoxycholic and glycocholic acids ; _BMRB_accession_number 17767 _BMRB_flat_file_name bmr17767.str _Entry_type original _Submission_date 2011-07-07 _Accession_date 2011-07-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The first 10 (1-10) structures of the deposited bundle correspond to cluster 2( see paper) and the second ten structures (11-20) belong to cluster 1 (see paper)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tomaselli Simona . . 2 Cogliati Clelia . . 3 Pagano Katiuscia . . 4 Zetta Lucia . . 5 Zanzoni Serena . . 6 Assfalg Michael . . 7 Molinari Henriette . . 8 Ragona Laura . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 677 "13C chemical shifts" 548 "15N chemical shifts" 129 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-27 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'A disulfide bridge allows for site-selective binding in liver bile Acid binding protein thereby stabilising the orientation of key amino Acid side chains.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22298334 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tomaselli Simona . . 2 Assfalg Michael . . 3 Pagano Katiuscia . . 4 Cogliati Clelia . . 5 Zanzoni Serena . . 6 Molinari Henriette . . 7 Ragona Laura . . stop_ _Journal_abbreviation Chemistry _Journal_name_full 'Chemistry (Weinheim an der Bergstrasse, Germany)' _Journal_volume 18 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2857 _Page_last 2866 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cl-BABP/SS complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cl_BABP $cl_BABP 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL $CHO 'SUGAR (4,5-DEHYDRO-D-GLUCURONIC ACID)' $GCH 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_cl_BABP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cl_BABP _Molecular_mass 14102.333 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; AFSGTWQVYAQENYEEFLKA LALPEDLIKMARDIKPIVEI QQKGDDFVVTSKTPRQTVTN SFTLGKEADITTMDGKKLKC TVHLANGKLVCKSEKFSHEQ EVKGNEMVETITFGGVTLIR RSKRV ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PHE 3 SER 4 GLY 5 THR 6 TRP 7 GLN 8 VAL 9 TYR 10 ALA 11 GLN 12 GLU 13 ASN 14 TYR 15 GLU 16 GLU 17 PHE 18 LEU 19 LYS 20 ALA 21 LEU 22 ALA 23 LEU 24 PRO 25 GLU 26 ASP 27 LEU 28 ILE 29 LYS 30 MET 31 ALA 32 ARG 33 ASP 34 ILE 35 LYS 36 PRO 37 ILE 38 VAL 39 GLU 40 ILE 41 GLN 42 GLN 43 LYS 44 GLY 45 ASP 46 ASP 47 PHE 48 VAL 49 VAL 50 THR 51 SER 52 LYS 53 THR 54 PRO 55 ARG 56 GLN 57 THR 58 VAL 59 THR 60 ASN 61 SER 62 PHE 63 THR 64 LEU 65 GLY 66 LYS 67 GLU 68 ALA 69 ASP 70 ILE 71 THR 72 THR 73 MET 74 ASP 75 GLY 76 LYS 77 LYS 78 LEU 79 LYS 80 CYS 81 THR 82 VAL 83 HIS 84 LEU 85 ALA 86 ASN 87 GLY 88 LYS 89 LEU 90 VAL 91 CYS 92 LYS 93 SER 94 GLU 95 LYS 96 PHE 97 SER 98 HIS 99 GLU 100 GLN 101 GLU 102 VAL 103 LYS 104 GLY 105 ASN 106 GLU 107 MET 108 VAL 109 GLU 110 THR 111 ILE 112 THR 113 PHE 114 GLY 115 GLY 116 VAL 117 THR 118 LEU 119 ILE 120 ARG 121 ARG 122 SER 123 LYS 124 ARG 125 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 15084 cl-BABP 100.00 125 99.20 99.20 8.08e-85 BMRB 15854 Gd(III)-chelate 100.00 125 99.20 99.20 8.08e-85 BMRB 16309 holo_T91C 100.00 125 100.00 100.00 3.92e-86 BMRB 16310 cL-BABP_T91C 100.00 125 100.00 100.00 3.92e-86 BMRB 16458 cL-BABP 100.00 125 99.20 99.20 8.08e-85 PDB 1MVG "Nmr Solution Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Lb-Fabp)" 100.00 125 99.20 99.20 8.08e-85 PDB 1TVQ "Crystal Structure Of Apo Chicken Liver Basic Fatty Acid Binding Protein (Or Bile Acid Binding Protein)" 100.00 125 99.20 99.20 8.08e-85 PDB 1TW4 "Crystal Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Bile Acid Binding Protein) Complexed With Cholic Acid" 100.00 125 99.20 99.20 8.08e-85 PDB 1ZRY "Nmr Structural Analysis Of Apo Chicken Liver Bile Acid Binding Protein" 100.00 125 99.20 99.20 8.08e-85 PDB 2JN3 "Nmr Structure Of Cl-Babp Complexed To Chenodeoxycholic Acid" 100.00 125 99.20 99.20 8.08e-85 PDB 2K62 "Nmr Solution Structure Of The Supramolecular Adduct Between A Liver Cytosolic Bile Acid Binding Protein And A Bile Acid-Based G" 100.00 125 99.20 99.20 8.08e-85 PDB 2LFO "Nmr Structure Of Cl-BabpSS COMPLEXED WITH GLYCOCHENODEOXYCHOLIC AND Glycocholic Acids" 100.00 125 100.00 100.00 3.92e-86 GB AAK58094 "liver basic fatty acid binding protein [Gallus gallus]" 100.00 126 100.00 100.00 3.60e-86 GB ADE59142 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 100.00 100.00 4.33e-86 GB ADE59143 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 99.20 99.20 7.98e-85 GB ADE59144 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 99.20 99.20 7.98e-85 GB ADE59145 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 99.20 99.20 7.98e-85 PRF 2106165A "fatty acid-binding protein [Gallus gallus]" 100.00 125 99.20 99.20 8.08e-85 REF NP_989965 "fatty acid-binding protein, liver [Gallus gallus]" 100.00 126 100.00 100.00 3.60e-86 REF XP_003212677 "PREDICTED: fatty acid-binding protein, liver [Meleagris gallopavo]" 100.00 126 97.60 99.20 3.34e-84 SP P80226 "RecName: Full=Fatty acid-binding protein, liver; AltName: Full=Fatty acid-binding protein 1; AltName: Full=Liver basic FABP; Sh" 100.00 126 99.20 99.20 7.17e-85 stop_ save_ ############# # Ligands # ############# save_CHO _Saveframe_category ligand _Mol_type "non-polymer (D-SACCHARIDE)" _Name_common "CHO (GLYCOCHENODEOXYCHOLIC ACID)" _BMRB_code . _PDB_code CHO _Molecular_mass 449.623 _Mol_charge 0 _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 Jul 14 10:29:54 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? O24 O24 O . 0 . ? N25 N25 N . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? OT1 OT1 O . 0 . ? OT2 OT2 O . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H3 H3 H . 0 . ? HO3 HO3 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H7 H7 H . 0 . ? HO7 HO7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H14 H14 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H17 H17 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H193 H193 H . 0 . ? H20 H20 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? H213 H213 H . 0 . ? H221 H221 H . 0 . ? H222 H222 H . 0 . ? H231 H231 H . 0 . ? H232 H232 H . 0 . ? HN HN H . 0 . ? H261 H261 H . 0 . ? H262 H262 H . 0 . ? HOT HOT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 C10 ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 O3 ? ? SING C3 C4 ? ? SING C3 H3 ? ? SING O3 HO3 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 C10 ? ? SING C5 H5 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 O7 ? ? SING C7 C8 ? ? SING C7 H7 ? ? SING O7 HO7 ? ? SING C8 C9 ? ? SING C8 C14 ? ? SING C8 H8 ? ? SING C9 C10 ? ? SING C9 C11 ? ? SING C9 H9 ? ? SING C10 C19 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 C17 ? ? SING C13 C18 ? ? SING C14 C15 ? ? SING C14 H14 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C20 ? ? SING C17 H17 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C19 H193 ? ? SING C20 C21 ? ? SING C20 C22 ? ? SING C20 H20 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING C21 H213 ? ? SING C22 C23 ? ? SING C22 H221 ? ? SING C22 H222 ? ? SING C23 C24 ? ? SING C23 H231 ? ? SING C23 H232 ? ? DOUB C24 O24 ? ? SING C24 N25 ? ? SING N25 C26 ? ? SING N25 HN ? ? SING C26 C27 ? ? SING C26 H261 ? ? SING C26 H262 ? ? DOUB C27 OT1 ? ? SING C27 OT2 ? ? SING OT2 HOT ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_GCH _Saveframe_category ligand _Mol_type non-polymer _Name_common "GCH (GLYCOCHOLIC ACID)" _BMRB_code . _PDB_code GCH _Molecular_mass 465.623 _Mol_charge 0 _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 Jul 14 10:32:10 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? O1 O1 O . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? N N N . 0 . ? CA CA C . 0 . ? O2 O2 O . 0 . ? C23 C23 C . 0 . ? O3 O3 O . 0 . ? C24 C24 C . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? H12 H12 H . 0 . ? H1 H1 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H9 H9 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H16 H16 H . 0 . ? H13 H13 H . 0 . ? H15 H15 H . 0 . ? H14 H14 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H40 H40 H . 0 . ? H35 H35 H . 0 . ? H33 H33 H . 0 . ? H34 H34 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H30 H30 H . 0 . ? H29 H29 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H24 H24 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H36 H36 H . 0 . ? H37 H37 H . 0 . ? H38 H38 H . 0 . ? H39 H39 H . 0 . ? H43 H43 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C O ? ? SING C C1 ? ? SING C C5 ? ? SING C H12 ? ? SING O H1 ? ? SING C1 C2 ? ? SING C1 H10 ? ? SING C1 H11 ? ? SING C2 C3 ? ? SING C2 C7 ? ? SING C2 H9 ? ? SING C3 C4 ? ? SING C3 C6 ? ? SING C3 C10 ? ? SING C4 C5 ? ? SING C4 H4 ? ? SING C4 H5 ? ? SING C5 H2 ? ? SING C5 H3 ? ? SING C6 H6 ? ? SING C6 H7 ? ? SING C6 H8 ? ? SING C7 C8 ? ? SING C7 H17 ? ? SING C7 H18 ? ? SING C8 O1 ? ? SING C8 C9 ? ? SING C8 H16 ? ? SING O1 H13 ? ? SING C9 C10 ? ? SING C9 C14 ? ? SING C9 H15 ? ? SING C10 C11 ? ? SING C10 H14 ? ? SING C11 C12 ? ? SING C11 H41 ? ? SING C11 H42 ? ? SING C12 C13 ? ? SING C12 O3 ? ? SING C12 H40 ? ? SING C13 C14 ? ? SING C13 C17 ? ? SING C13 C23 ? ? SING C14 C15 ? ? SING C14 H35 ? ? SING C15 C16 ? ? SING C15 H33 ? ? SING C15 H34 ? ? SING C16 C17 ? ? SING C16 H31 ? ? SING C16 H32 ? ? SING C17 C18 ? ? SING C17 H30 ? ? SING C18 C19 ? ? SING C18 C20 ? ? SING C18 H29 ? ? SING C19 H19 ? ? SING C19 H20 ? ? SING C19 H21 ? ? SING C20 C21 ? ? SING C20 H27 ? ? SING C20 H28 ? ? SING C21 C22 ? ? SING C21 H25 ? ? SING C21 H26 ? ? SING C22 N ? ? DOUB C22 O2 ? ? SING N CA ? ? SING N H24 ? ? SING CA C24 ? ? SING CA H22 ? ? SING CA H23 ? ? SING C23 H36 ? ? SING C23 H37 ? ? SING C23 H38 ? ? SING O3 H39 ? ? SING C24 O4 ? ? DOUB C24 O5 ? ? SING O4 H43 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide cl_BABP 80 CYS SG cl_BABP 91 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cl_BABP chicken 9031 Eukaryota Metazoa Gallus gallus 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 $cl_BABP 'recombinant technology' . . . . PET24D $CHO 'chemical synthesis' . . . . . $GCH 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cl_BABP 0.5 mM '[U-99% 13C; U-99% 15N]' $CHO 0.5 mM 'natural abundance' $GCH 0.75 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 30 mM 'natural abundance' NaN3 0.03 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cl_BABP 0.5 mM '[U-99% 13C; U-99% 15N]' $CHO 0.5 mM 'natural abundance' $GCH 0.75 mM 'natural abundance' D2O 100 % 'natural abundance' 'sodium phosphate' 30 mM 'natural abundance' NaN3 0.03 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cl_BABP 0.5 mM '[U-99% 15N]' $CHO 0.5 mM 'natural abundance' $GCH 0.75 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 30 mM 'natural abundance' NaN3 0.03 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.26 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_3 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_F1-[13C]-filtered,_F2-[13C]-separated,_F3-[15N,13C]-edited_NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D F1-[13C]-filtered, F2-[13C]-separated, F3-[15N,13C]-edited NOESY-HSQC' _Sample_label $sample_2 save_ save_F1/F2-[15N,13C]-filtered_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'F1/F2-[15N,13C]-filtered NOESY' _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 298 . K pH 7.2 . pH pressure 1 . atm 'ionic strength' 30 . 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 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 TSP C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 TSP N 15 'methyl protons' ppm 0.00 . 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 CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_3 $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name cl_BABP _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 4.030 0.001 1 2 1 1 ALA HB H 1.580 0.001 1 3 1 1 ALA CA C 52.400 0.03 1 4 1 1 ALA CB C 20.080 0.03 1 5 2 2 PHE HA H 4.460 0.001 1 6 2 2 PHE HB2 H 3.030 0.001 2 7 2 2 PHE HB3 H 3.330 0.001 2 8 2 2 PHE HD1 H 7.380 0.001 3 9 2 2 PHE HE1 H 7.240 0.001 3 10 2 2 PHE HZ H 7.610 0.001 1 11 2 2 PHE C C 175.900 0.03 1 12 2 2 PHE CA C 61.170 0.03 1 13 2 2 PHE CB C 40.690 0.03 1 14 2 2 PHE CD1 C 128.200 0.03 3 15 2 2 PHE CE1 C 128.500 0.03 3 16 2 2 PHE CZ C 127.900 0.03 1 17 3 3 SER H H 7.968 0.001 1 18 3 3 SER HA H 4.420 0.001 1 19 3 3 SER HB2 H 4.050 0.001 2 20 3 3 SER C C 174.700 0.03 1 21 3 3 SER CA C 60.000 0.03 1 22 3 3 SER CB C 64.140 0.03 1 23 3 3 SER N N 111.380 0.01 1 24 4 4 GLY H H 9.080 0.001 1 25 4 4 GLY HA2 H 3.850 0.001 2 26 4 4 GLY HA3 H 4.100 0.001 2 27 4 4 GLY C C 171.800 0.03 1 28 4 4 GLY CA C 44.150 0.03 1 29 4 4 GLY N N 111.480 0.01 1 30 5 5 THR H H 8.270 0.001 1 31 5 5 THR HA H 4.980 0.001 1 32 5 5 THR HB H 3.910 0.001 1 33 5 5 THR HG2 H 1.140 0.001 1 34 5 5 THR C C 173.190 0.03 1 35 5 5 THR CA C 62.930 0.03 1 36 5 5 THR CB C 69.310 0.03 1 37 5 5 THR CG2 C 22.140 0.03 1 38 5 5 THR N N 117.770 0.01 1 39 6 6 TRP H H 9.560 0.001 1 40 6 6 TRP HA H 5.130 0.001 1 41 6 6 TRP HB2 H 3.060 0.001 2 42 6 6 TRP HB3 H 3.230 0.001 2 43 6 6 TRP HD1 H 7.070 0.001 1 44 6 6 TRP HE1 H 9.500 0.001 1 45 6 6 TRP HE3 H 6.960 0.001 1 46 6 6 TRP HZ2 H 7.390 0.001 1 47 6 6 TRP HZ3 H 6.800 0.001 1 48 6 6 TRP HH2 H 6.990 0.001 1 49 6 6 TRP CA C 55.300 0.03 1 50 6 6 TRP CB C 32.290 0.03 1 51 6 6 TRP CD1 C 124.700 0.03 1 52 6 6 TRP CE3 C 116.470 0.03 1 53 6 6 TRP CZ2 C 112.370 0.03 1 54 6 6 TRP CH2 C 121.170 0.03 1 55 6 6 TRP N N 127.500 0.01 1 56 6 6 TRP NE1 N 126.111 0.01 1 57 7 7 GLN HA H 4.970 0.001 1 58 7 7 GLN HB2 H 2.170 0.001 2 59 7 7 GLN HG2 H 2.450 0.001 2 60 7 7 GLN HG3 H 2.400 0.001 2 61 7 7 GLN C C 175.900 0.03 1 62 7 7 GLN CA C 54.720 0.03 1 63 7 7 GLN CB C 32.400 0.03 1 64 7 7 GLN CG C 34.040 0.03 1 65 8 8 VAL H H 8.270 0.001 1 66 8 8 VAL HA H 4.450 0.001 1 67 8 8 VAL HB H 2.000 0.001 1 68 8 8 VAL HG1 H 0.780 0.001 2 69 8 8 VAL HG2 H 0.890 0.001 2 70 8 8 VAL CA C 63.500 0.03 1 71 8 8 VAL CB C 32.300 0.03 1 72 8 8 VAL CG1 C 20.270 0.03 1 73 8 8 VAL CG2 C 22.050 0.03 1 74 8 8 VAL N N 131.400 0.01 1 75 9 9 TYR H H 9.570 0.001 1 76 9 9 TYR HA H 5.140 0.001 1 77 9 9 TYR HB2 H 3.390 0.001 2 78 9 9 TYR HB3 H 2.840 0.001 2 79 9 9 TYR HD1 H 7.130 0.001 3 80 9 9 TYR HE1 H 6.820 0.001 3 81 9 9 TYR C C 174.600 0.03 1 82 9 9 TYR CA C 56.600 0.03 1 83 9 9 TYR CB C 40.880 0.03 1 84 9 9 TYR CD1 C 130.860 0.03 3 85 9 9 TYR CE1 C 115.890 0.03 3 86 9 9 TYR N N 123.300 0.01 1 87 10 10 ALA H H 7.330 0.001 1 88 10 10 ALA HA H 4.680 0.001 1 89 10 10 ALA HB H 1.180 0.001 1 90 10 10 ALA C C 175.200 0.03 1 91 10 10 ALA CA C 51.780 0.03 1 92 10 10 ALA CB C 22.070 0.03 1 93 10 10 ALA N N 125.800 0.01 1 94 11 11 GLN H H 8.700 0.001 1 95 11 11 GLN HA H 5.370 0.001 1 96 11 11 GLN HB2 H 1.790 0.001 2 97 11 11 GLN HB3 H 1.840 0.001 2 98 11 11 GLN HG2 H 1.900 0.001 2 99 11 11 GLN HG3 H 2.000 0.001 2 100 11 11 GLN HE21 H 6.780 0.001 2 101 11 11 GLN C C 174.700 0.03 1 102 11 11 GLN CA C 54.460 0.03 1 103 11 11 GLN CB C 32.870 0.03 1 104 11 11 GLN CG C 34.940 0.03 1 105 11 11 GLN N N 118.300 0.01 1 106 11 11 GLN NE2 N 105.300 0.01 1 107 12 12 GLU H H 9.130 0.001 1 108 12 12 GLU HA H 4.600 0.001 1 109 12 12 GLU HB2 H 2.110 0.001 2 110 12 12 GLU HB3 H 1.930 0.001 2 111 12 12 GLU HG2 H 2.220 0.001 2 112 12 12 GLU HG3 H 2.300 0.001 2 113 12 12 GLU C C 175.700 0.03 1 114 12 12 GLU CA C 55.300 0.03 1 115 12 12 GLU CB C 31.760 0.03 1 116 12 12 GLU CG C 35.940 0.03 1 117 12 12 GLU N N 123.800 0.01 1 118 13 13 ASN H H 9.130 0.001 1 119 13 13 ASN HA H 4.790 0.001 1 120 13 13 ASN HB2 H 3.200 0.001 2 121 13 13 ASN HB3 H 3.510 0.001 2 122 13 13 ASN HD21 H 7.790 0.001 2 123 13 13 ASN HD22 H 7.080 0.001 2 124 13 13 ASN C C 175.600 0.03 1 125 13 13 ASN CA C 54.100 0.03 1 126 13 13 ASN CB C 37.100 0.03 1 127 13 13 ASN N N 117.550 0.01 1 128 13 13 ASN ND2 N 113.500 0.01 1 129 14 14 TYR H H 7.900 0.001 1 130 14 14 TYR HA H 4.360 0.001 1 131 14 14 TYR HB2 H 2.870 0.001 2 132 14 14 TYR HB3 H 3.040 0.001 2 133 14 14 TYR HD1 H 7.085 0.001 3 134 14 14 TYR HE1 H 6.890 0.001 3 135 14 14 TYR C C 176.500 0.03 1 136 14 14 TYR CA C 60.590 0.03 1 137 14 14 TYR CB C 39.450 0.03 1 138 14 14 TYR CD1 C 129.400 0.03 3 139 14 14 TYR CE1 C 115.600 0.03 3 140 14 14 TYR N N 118.280 0.01 1 141 15 15 GLU H H 8.960 0.001 1 142 15 15 GLU HA H 3.550 0.001 1 143 15 15 GLU HB2 H 2.020 0.001 2 144 15 15 GLU HB3 H 2.080 0.001 2 145 15 15 GLU HG2 H 2.250 0.001 2 146 15 15 GLU HG3 H 2.320 0.001 2 147 15 15 GLU C C 178.500 0.03 1 148 15 15 GLU CA C 61.170 0.03 1 149 15 15 GLU CB C 28.700 0.03 1 150 15 15 GLU CG C 37.310 0.03 1 151 15 15 GLU N N 118.600 0.01 1 152 16 16 GLU H H 9.090 0.001 1 153 16 16 GLU HA H 3.880 0.001 1 154 16 16 GLU HB2 H 1.960 0.001 2 155 16 16 GLU HB3 H 2.070 0.001 2 156 16 16 GLU HG2 H 2.340 0.001 2 157 16 16 GLU HG3 H 2.370 0.001 2 158 16 16 GLU C C 178.600 0.03 1 159 16 16 GLU CA C 60.300 0.03 1 160 16 16 GLU CB C 28.600 0.03 1 161 16 16 GLU CG C 37.410 0.03 1 162 16 16 GLU N N 118.800 0.01 1 163 17 17 PHE H H 8.410 0.001 1 164 17 17 PHE HA H 3.960 0.001 1 165 17 17 PHE HB2 H 3.240 0.001 2 166 17 17 PHE HB3 H 3.340 0.001 2 167 17 17 PHE HD1 H 6.990 0.001 3 168 17 17 PHE HE1 H 7.280 0.001 3 169 17 17 PHE C C 176.400 0.03 1 170 17 17 PHE CA C 62.350 0.03 1 171 17 17 PHE CB C 40.380 0.03 1 172 17 17 PHE CD1 C 128.800 0.03 3 173 17 17 PHE CE1 C 128.800 0.03 3 174 17 17 PHE N N 124.200 0.01 1 175 18 18 LEU H H 8.200 0.001 1 176 18 18 LEU HA H 3.780 0.001 1 177 18 18 LEU HB2 H 1.140 0.001 2 178 18 18 LEU HB3 H 1.830 0.001 2 179 18 18 LEU HG H 1.600 0.001 1 180 18 18 LEU HD1 H 0.660 0.001 2 181 18 18 LEU HD2 H 0.300 0.001 2 182 18 18 LEU C C 178.800 0.03 1 183 18 18 LEU CA C 58.240 0.03 1 184 18 18 LEU CB C 41.220 0.03 1 185 18 18 LEU CG C 25.720 0.03 1 186 18 18 LEU CD1 C 22.090 0.03 1 187 18 18 LEU CD2 C 25.950 0.03 1 188 18 18 LEU N N 116.400 0.01 1 189 19 19 LYS H H 7.790 0.001 1 190 19 19 LYS HA H 4.040 0.001 1 191 19 19 LYS HB2 H 1.880 0.001 2 192 19 19 LYS HG2 H 1.610 0.001 2 193 19 19 LYS HG3 H 1.410 0.001 2 194 19 19 LYS HD2 H 1.690 0.001 2 195 19 19 LYS HE2 H 2.960 0.001 2 196 19 19 LYS C C 179.800 0.03 1 197 19 19 LYS CA C 58.820 0.03 1 198 19 19 LYS CB C 32.150 0.03 1 199 19 19 LYS CG C 25.950 0.03 1 200 19 19 LYS CD C 29.200 0.03 1 201 19 19 LYS CE C 41.870 0.03 1 202 19 19 LYS N N 116.590 0.01 1 203 20 20 ALA H H 7.990 0.001 1 204 20 20 ALA HA H 4.160 0.001 1 205 20 20 ALA HB H 1.540 0.001 1 206 20 20 ALA C C 178.600 0.03 1 207 20 20 ALA CA C 55.300 0.03 1 208 20 20 ALA CB C 17.700 0.03 1 209 20 20 ALA N N 126.110 0.01 1 210 21 21 LEU H H 7.380 0.001 1 211 21 21 LEU HA H 3.688 0.001 1 212 21 21 LEU HB2 H 1.270 0.001 2 213 21 21 LEU HB3 H 1.510 0.001 2 214 21 21 LEU HG H 1.160 0.001 1 215 21 21 LEU HD1 H -0.080 0.001 2 216 21 21 LEU HD2 H 0.400 0.001 2 217 21 21 LEU C C 176.100 0.03 1 218 21 21 LEU CA C 55.400 0.03 1 219 21 21 LEU CB C 42.700 0.03 1 220 21 21 LEU CG C 25.960 0.03 1 221 21 21 LEU CD1 C 22.240 0.03 1 222 21 21 LEU CD2 C 25.960 0.03 1 223 21 21 LEU N N 117.110 0.01 1 224 22 22 ALA H H 7.920 0.001 1 225 22 22 ALA HA H 3.985 0.001 1 226 22 22 ALA HB H 1.420 0.001 1 227 22 22 ALA C C 177.000 0.03 1 228 22 22 ALA CA C 52.370 0.03 1 229 22 22 ALA CB C 15.960 0.03 1 230 22 22 ALA N N 118.800 0.01 1 231 23 23 LEU H H 6.950 0.001 1 232 23 23 LEU HA H 4.425 0.001 1 233 23 23 LEU HB2 H 1.360 0.001 2 234 23 23 LEU HG H 1.710 0.001 1 235 23 23 LEU HD1 H 0.820 0.001 2 236 23 23 LEU HD2 H 0.804 0.001 2 237 23 23 LEU C C 174.500 0.03 1 238 23 23 LEU CA C 54.130 0.03 1 239 23 23 LEU CB C 41.220 0.03 1 240 23 23 LEU CG C 27.130 0.03 1 241 23 23 LEU CD1 C 22.920 0.03 1 242 23 23 LEU CD2 C 26.540 0.03 1 243 23 23 LEU N N 118.470 0.01 1 244 24 24 PRO HA H 4.475 0.001 1 245 24 24 PRO HB2 H 2.040 0.001 2 246 24 24 PRO HB3 H 2.480 0.001 2 247 24 24 PRO HG2 H 2.160 0.001 2 248 24 24 PRO HD2 H 3.530 0.001 2 249 24 24 PRO HD3 H 4.000 0.001 2 250 24 24 PRO C C 177.500 0.03 1 251 24 24 PRO CA C 62.940 0.03 1 252 24 24 PRO CB C 32.600 0.03 1 253 24 24 PRO CG C 28.300 0.03 1 254 24 24 PRO CD C 50.570 0.03 1 255 25 25 GLU H H 8.840 0.001 1 256 25 25 GLU HA H 3.860 0.001 1 257 25 25 GLU HB2 H 2.040 0.001 2 258 25 25 GLU HB3 H 2.090 0.001 2 259 25 25 GLU HG2 H 2.320 0.001 2 260 25 25 GLU HG3 H 2.360 0.001 2 261 25 25 GLU C C 177.900 0.03 1 262 25 25 GLU CA C 60.100 0.03 1 263 25 25 GLU CB C 29.690 0.03 1 264 25 25 GLU CG C 36.250 0.03 1 265 25 25 GLU N N 122.500 0.01 1 266 26 26 ASP H H 8.920 0.001 1 267 26 26 ASP HA H 4.360 0.001 1 268 26 26 ASP HB2 H 2.580 0.001 2 269 26 26 ASP HB3 H 2.680 0.001 2 270 26 26 ASP C C 177.900 0.03 1 271 26 26 ASP CA C 57.080 0.03 1 272 26 26 ASP CB C 40.040 0.03 1 273 26 26 ASP N N 117.110 0.01 1 274 27 27 LEU H H 7.220 0.001 1 275 27 27 LEU HA H 4.270 0.001 1 276 27 27 LEU HB2 H 1.730 0.001 2 277 27 27 LEU HG H 1.630 0.001 1 278 27 27 LEU HD1 H 0.930 0.001 2 279 27 27 LEU HD2 H 0.980 0.001 2 280 27 27 LEU C C 178.070 0.03 1 281 27 27 LEU CA C 57.650 0.03 1 282 27 27 LEU CB C 42.230 0.03 1 283 27 27 LEU CG C 27.700 0.03 1 284 27 27 LEU CD1 C 25.320 0.03 1 285 27 27 LEU CD2 C 24.330 0.03 1 286 27 27 LEU N N 121.990 0.01 1 287 28 28 ILE H H 7.900 0.001 1 288 28 28 ILE HA H 3.317 0.001 1 289 28 28 ILE HB H 1.870 0.001 1 290 28 28 ILE HG12 H 1.600 0.001 1 291 28 28 ILE HG2 H 0.810 0.001 1 292 28 28 ILE HD1 H 0.680 0.001 1 293 28 28 ILE C C 177.400 0.03 1 294 28 28 ILE CA C 67.040 0.03 1 295 28 28 ILE CB C 37.110 0.03 1 296 28 28 ILE CG1 C 29.870 0.03 1 297 28 28 ILE CG2 C 16.680 0.03 1 298 28 28 ILE CD1 C 12.980 0.03 1 299 28 28 ILE N N 120.350 0.01 1 300 29 29 LYS H H 7.850 0.001 1 301 29 29 LYS HA H 3.947 0.001 1 302 29 29 LYS HB2 H 1.900 0.001 2 303 29 29 LYS HG2 H 1.605 0.001 2 304 29 29 LYS HG3 H 1.430 0.001 2 305 29 29 LYS HD2 H 1.720 0.001 2 306 29 29 LYS HE2 H 3.000 0.001 2 307 29 29 LYS C C 178.900 0.03 1 308 29 29 LYS CA C 60.000 0.03 1 309 29 29 LYS CB C 32.390 0.03 1 310 29 29 LYS CG C 25.500 0.03 1 311 29 29 LYS CD C 29.300 0.03 1 312 29 29 LYS CE C 41.860 0.03 1 313 29 29 LYS N N 117.110 0.01 1 314 30 30 MET H H 7.450 0.001 1 315 30 30 MET HA H 4.320 0.001 1 316 30 30 MET HB2 H 2.160 0.001 2 317 30 30 MET HB3 H 2.280 0.001 2 318 30 30 MET HG2 H 2.790 0.001 2 319 30 30 MET HG3 H 2.630 0.001 2 320 30 30 MET HE H 2.070 0.001 1 321 30 30 MET C C 177.500 0.03 1 322 30 30 MET CA C 57.650 0.03 1 323 30 30 MET CB C 32.970 0.03 1 324 30 30 MET CG C 31.900 0.03 1 325 30 30 MET CE C 17.150 0.03 1 326 30 30 MET N N 117.110 0.01 1 327 31 31 ALA H H 8.420 0.001 1 328 31 31 ALA HA H 4.270 0.001 1 329 31 31 ALA HB H 1.450 0.001 1 330 31 31 ALA CA C 53.545 0.03 1 331 31 31 ALA CB C 19.290 0.03 1 332 31 31 ALA N N 120.480 0.01 1 333 32 32 ARG H H 7.770 0.001 1 334 32 32 ARG HA H 4.109 0.001 1 335 32 32 ARG HB2 H 2.040 0.001 2 336 32 32 ARG HB3 H 1.890 0.001 2 337 32 32 ARG HG2 H 1.700 0.001 2 338 32 32 ARG HG3 H 1.840 0.001 2 339 32 32 ARG HD2 H 3.270 0.001 2 340 32 32 ARG C C 176.500 0.03 1 341 32 32 ARG CA C 61.170 0.03 1 342 32 32 ARG CB C 30.600 0.03 1 343 32 32 ARG CG C 27.050 0.03 1 344 32 32 ARG CD C 43.520 0.03 1 345 32 32 ARG N N 122.170 0.01 1 346 33 33 ASP H H 8.330 0.001 1 347 33 33 ASP HA H 4.920 0.001 1 348 33 33 ASP HB2 H 2.590 0.001 2 349 33 33 ASP HB3 H 2.960 0.001 2 350 33 33 ASP C C 175.900 0.03 1 351 33 33 ASP CA C 54.130 0.03 1 352 33 33 ASP CB C 41.760 0.03 1 353 33 33 ASP N N 116.550 0.01 1 354 34 34 ILE H H 7.240 0.001 1 355 34 34 ILE HA H 4.120 0.001 1 356 34 34 ILE HB H 1.940 0.001 1 357 34 34 ILE HG12 H 1.400 0.001 1 358 34 34 ILE HG13 H 1.700 0.001 1 359 34 34 ILE HG2 H 0.890 0.001 1 360 34 34 ILE HD1 H 0.950 0.001 1 361 34 34 ILE C C 176.100 0.03 1 362 34 34 ILE CA C 61.170 0.03 1 363 34 34 ILE CB C 37.860 0.03 1 364 34 34 ILE CG1 C 28.300 0.03 1 365 34 34 ILE CG2 C 17.740 0.03 1 366 34 34 ILE CD1 C 12.460 0.03 1 367 34 34 ILE N N 120.060 0.01 1 368 35 35 LYS H H 8.980 0.001 1 369 35 35 LYS HA H 4.700 0.001 1 370 35 35 LYS HB2 H 1.720 0.001 2 371 35 35 LYS HB3 H 1.910 0.001 2 372 35 35 LYS HG2 H 1.125 0.001 2 373 35 35 LYS HG3 H 1.400 0.001 2 374 35 35 LYS HD2 H 1.610 0.001 2 375 35 35 LYS HE2 H 2.940 0.001 2 376 35 35 LYS HE3 H 2.990 0.001 2 377 35 35 LYS C C 173.700 0.03 1 378 35 35 LYS CA C 52.970 0.03 1 379 35 35 LYS CB C 32.750 0.03 1 380 35 35 LYS CG C 24.900 0.03 1 381 35 35 LYS CD C 27.700 0.03 1 382 35 35 LYS CE C 42.120 0.03 1 383 35 35 LYS N N 131.170 0.01 1 384 36 36 PRO HA H 4.510 0.001 1 385 36 36 PRO HB2 H 1.730 0.001 2 386 36 36 PRO HB3 H 2.160 0.001 2 387 36 36 PRO HG2 H 1.590 0.001 2 388 36 36 PRO HG3 H 1.860 0.001 2 389 36 36 PRO HD2 H 3.390 0.001 2 390 36 36 PRO HD3 H 3.915 0.001 2 391 36 36 PRO CA C 63.523 0.03 1 392 36 36 PRO CB C 32.840 0.03 1 393 36 36 PRO CG C 27.260 0.03 1 394 36 36 PRO CD C 51.780 0.03 1 395 37 37 ILE HA H 4.920 0.001 1 396 37 37 ILE HB H 1.710 0.001 1 397 37 37 ILE HG12 H 1.100 0.001 1 398 37 37 ILE HG13 H 1.750 0.001 1 399 37 37 ILE HG2 H 0.920 0.001 1 400 37 37 ILE HD1 H 0.930 0.001 1 401 37 37 ILE C C 175.500 0.03 1 402 37 37 ILE CA C 60.588 0.03 1 403 37 37 ILE CB C 40.630 0.03 1 404 37 37 ILE CG1 C 28.800 0.03 1 405 37 37 ILE CG2 C 13.630 0.03 1 406 37 37 ILE CD1 C 18.300 0.03 1 407 38 38 VAL H H 9.540 0.001 1 408 38 38 VAL HA H 5.120 0.001 1 409 38 38 VAL HB H 2.050 0.001 1 410 38 38 VAL HG1 H 0.930 0.001 2 411 38 38 VAL HG2 H 0.870 0.001 2 412 38 38 VAL C C 175.100 0.03 1 413 38 38 VAL CA C 61.176 0.03 1 414 38 38 VAL CB C 34.850 0.03 1 415 38 38 VAL CG1 C 21.010 0.03 1 416 38 38 VAL CG2 C 20.550 0.03 1 417 38 38 VAL N N 129.000 0.01 1 418 39 39 GLU H H 9.590 0.001 1 419 39 39 GLU HA H 5.440 0.001 1 420 39 39 GLU HB2 H 2.030 0.001 2 421 39 39 GLU HB3 H 2.135 0.001 2 422 39 39 GLU HG2 H 2.220 0.001 2 423 39 39 GLU HG3 H 2.280 0.001 2 424 39 39 GLU C C 176.000 0.03 1 425 39 39 GLU CA C 54.720 0.03 1 426 39 39 GLU CB C 32.410 0.03 1 427 39 39 GLU CG C 36.520 0.03 1 428 39 39 GLU N N 128.350 0.01 1 429 40 40 ILE H H 9.630 0.001 1 430 40 40 ILE HA H 5.050 0.001 1 431 40 40 ILE HB H 2.450 0.001 1 432 40 40 ILE HG12 H 1.210 0.001 1 433 40 40 ILE HG13 H 1.970 0.001 1 434 40 40 ILE HG2 H 0.840 0.001 1 435 40 40 ILE HD1 H 0.930 0.001 1 436 40 40 ILE C C 175.800 0.03 1 437 40 40 ILE CA C 61.330 0.03 1 438 40 40 ILE CB C 40.160 0.03 1 439 40 40 ILE CG1 C 28.630 0.03 1 440 40 40 ILE CG2 C 13.050 0.03 1 441 40 40 ILE CD1 C 17.090 0.03 1 442 40 40 ILE N N 126.110 0.01 1 443 41 41 GLN H H 9.270 0.001 1 444 41 41 GLN HA H 4.720 0.001 1 445 41 41 GLN HB2 H 1.975 0.001 2 446 41 41 GLN HB3 H 2.050 0.001 2 447 41 41 GLN HG2 H 2.280 0.001 2 448 41 41 GLN HE21 H 7.590 0.001 2 449 41 41 GLN HE22 H 6.800 0.001 2 450 41 41 GLN C C 173.900 0.03 1 451 41 41 GLN CA C 54.940 0.03 1 452 41 41 GLN CB C 31.820 0.03 1 453 41 41 GLN CG C 33.600 0.03 1 454 41 41 GLN N N 128.360 0.01 1 455 41 41 GLN NE2 N 110.800 0.01 1 456 42 42 GLN H H 8.250 0.001 1 457 42 42 GLN HA H 4.380 0.001 1 458 42 42 GLN HB2 H 1.720 0.001 2 459 42 42 GLN HG2 H 1.050 0.001 2 460 42 42 GLN HG3 H 1.790 0.001 2 461 42 42 GLN HE21 H 7.650 0.001 2 462 42 42 GLN HE22 H 6.870 0.001 2 463 42 42 GLN C C 174.700 0.03 1 464 42 42 GLN CA C 54.150 0.03 1 465 42 42 GLN CB C 30.000 0.03 1 466 42 42 GLN CG C 33.000 0.03 1 467 42 42 GLN N N 126.110 0.01 1 468 42 42 GLN NE2 N 108.180 0.01 1 469 43 43 LYS H H 8.820 0.001 1 470 43 43 LYS HA H 4.460 0.001 1 471 43 43 LYS HB2 H 1.670 0.001 2 472 43 43 LYS HB3 H 1.610 0.001 2 473 43 43 LYS HG2 H 1.340 0.001 2 474 43 43 LYS HD2 H 1.330 0.001 2 475 43 43 LYS HD3 H 1.590 0.001 2 476 43 43 LYS HE2 H 2.950 0.001 2 477 43 43 LYS C C 176.030 0.03 1 478 43 43 LYS CA C 55.306 0.03 1 479 43 43 LYS CB C 33.270 0.03 1 480 43 43 LYS CG C 24.230 0.03 1 481 43 43 LYS CD C 29.140 0.03 1 482 43 43 LYS CE C 41.810 0.03 1 483 43 43 LYS N N 130.610 0.01 1 484 44 44 GLY H H 8.940 0.001 1 485 44 44 GLY HA2 H 4.050 0.001 2 486 44 44 GLY HA3 H 3.730 0.001 2 487 44 44 GLY C C 174.300 0.03 1 488 44 44 GLY CA C 47.480 0.03 1 489 44 44 GLY N N 117.110 0.01 1 490 45 45 ASP H H 8.870 0.001 1 491 45 45 ASP HA H 4.870 0.001 1 492 45 45 ASP HB2 H 2.710 0.001 2 493 45 45 ASP HB3 H 3.140 0.001 2 494 45 45 ASP C C 174.700 0.03 1 495 45 45 ASP CA C 54.719 0.03 1 496 45 45 ASP CB C 41.270 0.03 1 497 45 45 ASP N N 127.799 0.01 1 498 46 46 ASP H H 8.060 0.001 1 499 46 46 ASP HA H 5.230 0.001 1 500 46 46 ASP HB2 H 2.740 0.001 2 501 46 46 ASP HB3 H 2.900 0.001 2 502 46 46 ASP C C 175.070 0.03 1 503 46 46 ASP CA C 54.132 0.03 1 504 46 46 ASP CB C 41.570 0.03 1 505 46 46 ASP N N 120.480 0.01 1 506 47 47 PHE H H 9.296 0.001 1 507 47 47 PHE HA H 5.090 0.001 1 508 47 47 PHE HB2 H 1.350 0.001 2 509 47 47 PHE HB3 H 1.730 0.001 2 510 47 47 PHE HD2 H 6.810 0.001 3 511 47 47 PHE HE2 H 6.960 0.001 3 512 47 47 PHE C C 176.400 0.03 1 513 47 47 PHE CA C 56.420 0.03 1 514 47 47 PHE CB C 44.150 0.03 1 515 47 47 PHE CD1 C 127.900 0.03 3 516 47 47 PHE CD2 C 127.900 0.03 3 517 47 47 PHE CE1 C 127.600 0.03 3 518 47 47 PHE CE2 C 127.600 0.03 3 519 47 47 PHE N N 122.730 0.01 1 520 48 48 VAL H H 8.520 0.001 1 521 48 48 VAL HA H 4.500 0.001 1 522 48 48 VAL HB H 1.870 0.001 1 523 48 48 VAL HG2 H 0.850 0.001 2 524 48 48 VAL C C 175.700 0.03 1 525 48 48 VAL CA C 62.930 0.03 1 526 48 48 VAL CB C 34.670 0.03 1 527 48 48 VAL CG2 C 21.150 0.03 1 528 48 48 VAL N N 121.690 0.01 1 529 49 49 VAL H H 9.330 0.001 1 530 49 49 VAL HA H 5.250 0.001 1 531 49 49 VAL HB H 2.060 0.001 1 532 49 49 VAL HG1 H 1.020 0.001 2 533 49 49 VAL HG2 H 1.080 0.001 2 534 49 49 VAL C C 175.700 0.03 1 535 49 49 VAL CA C 61.180 0.03 1 536 49 49 VAL CB C 34.660 0.03 1 537 49 49 VAL CG1 C 21.300 0.03 1 538 49 49 VAL CG2 C 20.700 0.03 1 539 49 49 VAL N N 127.200 0.01 1 540 50 50 THR H H 9.730 0.001 1 541 50 50 THR HA H 5.430 0.001 1 542 50 50 THR HB H 4.100 0.001 1 543 50 50 THR HG2 H 1.140 0.001 1 544 50 50 THR C C 173.810 0.03 1 545 50 50 THR CA C 61.530 0.03 1 546 50 50 THR CB C 70.760 0.03 1 547 50 50 THR CG2 C 21.740 0.03 1 548 50 50 THR N N 128.500 0.01 1 549 51 51 SER H H 9.190 0.001 1 550 51 51 SER HA H 5.430 0.001 1 551 51 51 SER HB2 H 3.790 0.001 2 552 51 51 SER HB3 H 3.870 0.001 2 553 51 51 SER C C 173.800 0.03 1 554 51 51 SER CA C 57.060 0.03 1 555 51 51 SER CB C 64.550 0.03 1 556 51 51 SER N N 122.730 0.01 1 557 52 52 LYS H H 9.490 0.001 1 558 52 52 LYS HA H 5.310 0.001 1 559 52 52 LYS HB2 H 1.800 0.001 2 560 52 52 LYS HB3 H 1.870 0.001 2 561 52 52 LYS HG2 H 1.430 0.001 2 562 52 52 LYS HD2 H 1.630 0.001 2 563 52 52 LYS HE2 H 2.860 0.001 2 564 52 52 LYS C C 175.900 0.03 1 565 52 52 LYS CA C 56.120 0.03 1 566 52 52 LYS CB C 36.130 0.03 1 567 52 52 LYS CG C 25.300 0.03 1 568 52 52 LYS CD C 29.540 0.03 1 569 52 52 LYS CE C 41.920 0.03 1 570 52 52 LYS N N 125.550 0.01 1 571 53 53 THR H H 8.760 0.001 1 572 53 53 THR HA H 5.024 0.001 1 573 53 53 THR HB H 3.950 0.001 1 574 53 53 THR HG2 H 1.170 0.001 1 575 53 53 THR C C 173.400 0.03 1 576 53 53 THR CA C 59.140 0.03 1 577 53 53 THR CB C 69.300 0.03 1 578 53 53 THR CG2 C 22.760 0.03 1 579 53 53 THR N N 115.980 0.01 1 580 54 54 PRO HA H 4.350 0.001 1 581 54 54 PRO HB2 H 1.880 0.001 2 582 54 54 PRO HB3 H 2.500 0.001 2 583 54 54 PRO HG2 H 2.050 0.001 2 584 54 54 PRO HG3 H 2.230 0.001 2 585 54 54 PRO HD2 H 3.790 0.001 2 586 54 54 PRO HD3 H 4.010 0.001 2 587 54 54 PRO C C 177.200 0.03 1 588 54 54 PRO CA C 66.458 0.03 1 589 54 54 PRO CB C 32.400 0.03 1 590 54 54 PRO CG C 28.890 0.03 1 591 54 54 PRO CD C 50.760 0.03 1 592 55 55 ARG H H 8.010 0.001 1 593 55 55 ARG HA H 4.510 0.001 1 594 55 55 ARG HB2 H 1.720 0.001 2 595 55 55 ARG HB3 H 2.000 0.001 2 596 55 55 ARG HG2 H 1.610 0.001 2 597 55 55 ARG HD2 H 3.240 0.001 2 598 55 55 ARG C C 175.800 0.03 1 599 55 55 ARG CA C 55.893 0.03 1 600 55 55 ARG CB C 32.520 0.03 1 601 55 55 ARG CG C 27.570 0.03 1 602 55 55 ARG CD C 43.000 0.03 1 603 55 55 ARG N N 111.480 0.01 1 604 56 56 GLN H H 7.530 0.001 1 605 56 56 GLN HA H 4.830 0.001 1 606 56 56 GLN HB2 H 1.890 0.001 2 607 56 56 GLN HB3 H 2.010 0.001 2 608 56 56 GLN HG2 H 2.160 0.001 2 609 56 56 GLN HG3 H 2.240 0.001 2 610 56 56 GLN HE21 H 7.260 0.001 2 611 56 56 GLN HE22 H 7.130 0.001 2 612 56 56 GLN C C 174.200 0.03 1 613 56 56 GLN CA C 55.610 0.03 1 614 56 56 GLN CB C 32.880 0.03 1 615 56 56 GLN CG C 33.700 0.03 1 616 56 56 GLN N N 118.230 0.01 1 617 56 56 GLN NE2 N 109.800 0.01 1 618 57 57 THR H H 8.610 0.001 1 619 57 57 THR HA H 5.330 0.001 1 620 57 57 THR HB H 4.000 0.001 1 621 57 57 THR HG2 H 1.140 0.001 1 622 57 57 THR C C 174.000 0.03 1 623 57 57 THR CA C 61.760 0.03 1 624 57 57 THR CB C 71.500 0.03 1 625 57 57 THR CG2 C 21.740 0.03 1 626 57 57 THR N N 120.480 0.01 1 627 58 58 VAL H H 8.830 0.001 1 628 58 58 VAL HA H 4.540 0.001 1 629 58 58 VAL HB H 1.960 0.001 1 630 58 58 VAL HG1 H 0.920 0.001 2 631 58 58 VAL HG2 H 0.820 0.001 2 632 58 58 VAL C C 174.400 0.03 1 633 58 58 VAL CA C 61.170 0.03 1 634 58 58 VAL CB C 35.560 0.03 1 635 58 58 VAL CG1 C 21.290 0.03 1 636 58 58 VAL CG2 C 21.290 0.03 1 637 58 58 VAL N N 125.200 0.01 1 638 59 59 THR H H 8.870 0.001 1 639 59 59 THR HA H 5.260 0.001 1 640 59 59 THR HB H 3.820 0.001 1 641 59 59 THR HG2 H 1.120 0.001 1 642 59 59 THR C C 173.400 0.03 1 643 59 59 THR CA C 61.980 0.03 1 644 59 59 THR CB C 71.150 0.03 1 645 59 59 THR CG2 C 21.700 0.03 1 646 59 59 THR N N 125.500 0.01 1 647 60 60 ASN H H 9.180 0.001 1 648 60 60 ASN HA H 5.270 0.001 1 649 60 60 ASN HB2 H 2.520 0.001 2 650 60 60 ASN HB3 H 2.690 0.001 2 651 60 60 ASN C C 173.300 0.03 1 652 60 60 ASN CA C 53.000 0.03 1 653 60 60 ASN CB C 44.700 0.03 1 654 60 60 ASN N N 124.700 0.01 1 655 61 61 SER H H 8.840 0.001 1 656 61 61 SER HA H 5.430 0.001 1 657 61 61 SER HB2 H 3.920 0.001 2 658 61 61 SER C C 173.300 0.03 1 659 61 61 SER CA C 57.060 0.03 1 660 61 61 SER CB C 65.590 0.03 1 661 61 61 SER N N 115.980 0.01 1 662 62 62 PHE H H 8.235 0.001 1 663 62 62 PHE HA H 5.020 0.001 1 664 62 62 PHE HB2 H 3.070 0.001 2 665 62 62 PHE HB3 H 3.380 0.001 2 666 62 62 PHE HD1 H 6.550 0.001 3 667 62 62 PHE HE1 H 6.260 0.001 3 668 62 62 PHE HZ H 6.460 0.001 1 669 62 62 PHE C C 173.100 0.03 1 670 62 62 PHE CA C 56.590 0.03 1 671 62 62 PHE CB C 40.030 0.03 1 672 62 62 PHE CD1 C 128.800 0.03 3 673 62 62 PHE CD2 C 128.800 0.03 3 674 62 62 PHE CE1 C 125.000 0.03 3 675 62 62 PHE CE2 C 125.000 0.03 3 676 62 62 PHE CZ C 127.600 0.03 1 677 62 62 PHE N N 117.670 0.01 1 678 63 63 THR H H 9.650 0.001 1 679 63 63 THR HA H 5.500 0.001 1 680 63 63 THR HB H 3.800 0.001 1 681 63 63 THR HG2 H 1.470 0.001 1 682 63 63 THR C C 175.600 0.03 1 683 63 63 THR CA C 61.170 0.03 1 684 63 63 THR CB C 72.320 0.03 1 685 63 63 THR CG2 C 21.850 0.03 1 686 63 63 THR N N 119.920 0.01 1 687 64 64 LEU H H 9.280 0.001 1 688 64 64 LEU HA H 4.430 0.001 1 689 64 64 LEU HB2 H 1.680 0.001 2 690 64 64 LEU HB3 H 1.950 0.001 2 691 64 64 LEU HG H 2.340 0.001 1 692 64 64 LEU HD1 H 0.660 0.001 2 693 64 64 LEU HD2 H 1.250 0.001 2 694 64 64 LEU C C 178.000 0.03 1 695 64 64 LEU CA C 56.100 0.03 1 696 64 64 LEU CB C 41.330 0.03 1 697 64 64 LEU CG C 26.600 0.03 1 698 64 64 LEU CD1 C 22.810 0.03 1 699 64 64 LEU CD2 C 27.100 0.03 1 700 64 64 LEU N N 126.300 0.01 1 701 65 65 GLY H H 9.110 0.001 1 702 65 65 GLY HA2 H 4.270 0.001 2 703 65 65 GLY HA3 H 3.320 0.001 2 704 65 65 GLY C C 173.800 0.03 1 705 65 65 GLY CA C 45.780 0.03 1 706 65 65 GLY N N 107.520 0.01 1 707 66 66 LYS H H 7.910 0.001 1 708 66 66 LYS HA H 4.780 0.001 1 709 66 66 LYS HB2 H 1.820 0.001 2 710 66 66 LYS HB3 H 1.950 0.001 2 711 66 66 LYS HG2 H 1.470 0.001 2 712 66 66 LYS HG3 H 1.400 0.001 2 713 66 66 LYS HD2 H 1.750 0.001 2 714 66 66 LYS HE2 H 3.090 0.001 2 715 66 66 LYS C C 175.600 0.03 1 716 66 66 LYS CA C 54.100 0.03 1 717 66 66 LYS CB C 34.620 0.03 1 718 66 66 LYS CG C 24.800 0.03 1 719 66 66 LYS CD C 29.080 0.03 1 720 66 66 LYS CE C 42.070 0.03 1 721 66 66 LYS N N 121.600 0.01 1 722 67 67 GLU H H 8.940 0.001 1 723 67 67 GLU HA H 4.070 0.001 1 724 67 67 GLU HB2 H 1.940 0.001 2 725 67 67 GLU HG2 H 1.950 0.001 2 726 67 67 GLU HG3 H 2.040 0.001 2 727 67 67 GLU C C 175.030 0.03 1 728 67 67 GLU CA C 59.220 0.03 1 729 67 67 GLU CB C 30.400 0.03 1 730 67 67 GLU CG C 37.700 0.03 1 731 67 67 GLU N N 129.400 0.01 1 732 68 68 ALA H H 8.660 0.001 1 733 68 68 ALA HA H 4.900 0.001 1 734 68 68 ALA HB H 1.670 0.001 1 735 68 68 ALA C C 176.000 0.03 1 736 68 68 ALA CA C 51.000 0.03 1 737 68 68 ALA CB C 22.440 0.03 1 738 68 68 ALA N N 130.940 0.01 1 739 69 69 ASP H H 8.330 0.001 1 740 69 69 ASP HA H 5.000 0.001 1 741 69 69 ASP HB2 H 2.630 0.001 2 742 69 69 ASP HB3 H 2.720 0.001 2 743 69 69 ASP C C 174.400 0.03 1 744 69 69 ASP CA C 54.670 0.03 1 745 69 69 ASP CB C 41.930 0.03 1 746 69 69 ASP N N 120.500 0.01 1 747 70 70 ILE H H 8.850 0.001 1 748 70 70 ILE HA H 4.510 0.001 1 749 70 70 ILE HB H 1.580 0.001 1 750 70 70 ILE HG12 H 0.990 0.001 1 751 70 70 ILE HG13 H 1.370 0.001 1 752 70 70 ILE HG2 H 0.570 0.001 1 753 70 70 ILE HD1 H 0.600 0.001 1 754 70 70 ILE C C 175.300 0.03 1 755 70 70 ILE CA C 57.690 0.03 1 756 70 70 ILE CB C 40.040 0.03 1 757 70 70 ILE CG1 C 27.130 0.03 1 758 70 70 ILE CG2 C 11.870 0.03 1 759 70 70 ILE CD1 C 18.770 0.03 1 760 70 70 ILE N N 125.540 0.01 1 761 71 71 THR H H 9.460 0.001 1 762 71 71 THR HA H 5.240 0.001 1 763 71 71 THR HB H 3.960 0.001 1 764 71 71 THR HG2 H 1.300 0.001 1 765 71 71 THR C C 174.600 0.03 1 766 71 71 THR CA C 61.610 0.03 1 767 71 71 THR CB C 70.370 0.03 1 768 71 71 THR CG2 C 21.300 0.03 1 769 71 71 THR N N 123.860 0.01 1 770 72 72 THR H H 8.700 0.001 1 771 72 72 THR HA H 4.550 0.001 1 772 72 72 THR HB H 4.670 0.001 1 773 72 72 THR HG2 H 0.990 0.001 1 774 72 72 THR C C 177.300 0.03 1 775 72 72 THR CA C 60.550 0.03 1 776 72 72 THR CB C 70.710 0.03 1 777 72 72 THR CG2 C 22.700 0.03 1 778 72 72 THR N N 115.980 0.01 1 779 73 73 MET H H 10.360 0.001 1 780 73 73 MET HA H 4.110 0.001 1 781 73 73 MET HB2 H 2.480 0.001 2 782 73 73 MET HB3 H 2.800 0.001 2 783 73 73 MET HG2 H 2.580 0.001 2 784 73 73 MET HG3 H 2.750 0.001 2 785 73 73 MET HE H 2.060 0.001 1 786 73 73 MET C C 176.200 0.03 1 787 73 73 MET CA C 58.900 0.03 1 788 73 73 MET CB C 34.760 0.03 1 789 73 73 MET CG C 34.200 0.03 1 790 73 73 MET CE C 18.330 0.03 1 791 73 73 MET N N 119.830 0.01 1 792 74 74 ASP H H 8.680 0.001 1 793 74 74 ASP HA H 4.800 0.001 1 794 74 74 ASP HB2 H 2.330 0.001 2 795 74 74 ASP HB3 H 2.920 0.001 2 796 74 74 ASP C C 175.600 0.03 1 797 74 74 ASP CA C 52.630 0.03 1 798 74 74 ASP CB C 38.870 0.03 1 799 74 74 ASP N N 112.220 0.01 1 800 75 75 GLY H H 7.600 0.001 1 801 75 75 GLY HA2 H 4.050 0.001 2 802 75 75 GLY HA3 H 3.700 0.001 2 803 75 75 GLY C C 175.000 0.03 1 804 75 75 GLY CA C 46.400 0.03 1 805 75 75 GLY N N 108.040 0.01 1 806 76 76 LYS H H 8.260 0.001 1 807 76 76 LYS HA H 4.440 0.001 1 808 76 76 LYS HB2 H 1.660 0.001 2 809 76 76 LYS HB3 H 1.800 0.001 2 810 76 76 LYS HG2 H 1.350 0.001 2 811 76 76 LYS HD2 H 1.620 0.001 2 812 76 76 LYS HE2 H 2.930 0.001 2 813 76 76 LYS C C 175.400 0.03 1 814 76 76 LYS CA C 55.240 0.03 1 815 76 76 LYS CB C 33.500 0.03 1 816 76 76 LYS CG C 24.520 0.03 1 817 76 76 LYS CD C 29.150 0.03 1 818 76 76 LYS CE C 42.060 0.03 1 819 76 76 LYS N N 120.500 0.01 1 820 77 77 LYS H H 8.130 0.001 1 821 77 77 LYS HA H 5.370 0.001 1 822 77 77 LYS HB2 H 1.870 0.001 2 823 77 77 LYS HB3 H 1.760 0.001 2 824 77 77 LYS HG2 H 1.500 0.001 2 825 77 77 LYS HG3 H 1.460 0.001 2 826 77 77 LYS HD2 H 1.740 0.001 2 827 77 77 LYS HD3 H 1.810 0.001 2 828 77 77 LYS HE2 H 2.980 0.001 2 829 77 77 LYS C C 176.100 0.03 1 830 77 77 LYS CA C 54.360 0.03 1 831 77 77 LYS CB C 32.840 0.03 1 832 77 77 LYS CG C 24.100 0.03 1 833 77 77 LYS CD C 33.780 0.03 1 834 77 77 LYS CE C 41.650 0.03 1 835 77 77 LYS N N 119.300 0.01 1 836 78 78 LEU H H 9.028 0.001 1 837 78 78 LEU HA H 4.910 0.001 1 838 78 78 LEU HB2 H 1.340 0.001 2 839 78 78 LEU HB3 H 1.710 0.001 2 840 78 78 LEU HG H 1.330 0.001 1 841 78 78 LEU HD1 H 0.840 0.001 2 842 78 78 LEU HD2 H 0.530 0.001 2 843 78 78 LEU C C 175.600 0.03 1 844 78 78 LEU CA C 53.170 0.03 1 845 78 78 LEU CB C 45.780 0.03 1 846 78 78 LEU CG C 26.900 0.03 1 847 78 78 LEU CD1 C 23.840 0.03 1 848 78 78 LEU CD2 C 27.130 0.03 1 849 78 78 LEU N N 123.860 0.01 1 850 79 79 LYS H H 8.240 0.001 1 851 79 79 LYS HA H 5.615 0.001 1 852 79 79 LYS HB2 H 1.660 0.001 2 853 79 79 LYS HG2 H 1.390 0.001 2 854 79 79 LYS HG3 H 1.520 0.001 2 855 79 79 LYS HD2 H 1.500 0.001 2 856 79 79 LYS HE2 H 2.910 0.001 2 857 79 79 LYS HE3 H 2.960 0.001 2 858 79 79 LYS C C 176.600 0.03 1 859 79 79 LYS CA C 55.000 0.03 1 860 79 79 LYS CB C 36.850 0.03 1 861 79 79 LYS CG C 24.960 0.03 1 862 79 79 LYS CD C 29.480 0.03 1 863 79 79 LYS CE C 42.220 0.03 1 864 79 79 LYS N N 119.280 0.01 1 865 80 80 CYS H H 8.306 0.001 1 866 80 80 CYS HA H 4.700 0.001 1 867 80 80 CYS HB2 H 2.860 0.001 2 868 80 80 CYS C C 173.500 0.03 1 869 80 80 CYS CA C 56.500 0.03 1 870 80 80 CYS CB C 45.700 0.03 1 871 80 80 CYS N N 115.980 0.01 1 872 81 81 THR H H 8.840 0.001 1 873 81 81 THR HA H 4.303 0.001 1 874 81 81 THR HB H 4.110 0.001 1 875 81 81 THR HG2 H 0.760 0.001 1 876 81 81 THR C C 173.100 0.03 1 877 81 81 THR CA C 62.460 0.03 1 878 81 81 THR CB C 68.200 0.03 1 879 81 81 THR CG2 C 20.990 0.03 1 880 81 81 THR N N 122.000 0.01 1 881 82 82 VAL H H 9.520 0.001 1 882 82 82 VAL HA H 4.449 0.001 1 883 82 82 VAL HB H 1.430 0.001 1 884 82 82 VAL HG1 H -0.079 0.001 2 885 82 82 VAL HG2 H 0.340 0.001 2 886 82 82 VAL C C 175.100 0.03 1 887 82 82 VAL CA C 61.760 0.03 1 888 82 82 VAL CB C 31.200 0.03 1 889 82 82 VAL CG1 C 22.430 0.03 1 890 82 82 VAL CG2 C 22.470 0.03 1 891 82 82 VAL N N 132.160 0.01 1 892 83 83 HIS H H 8.740 0.001 1 893 83 83 HIS HA H 5.009 0.001 1 894 83 83 HIS HB2 H 2.940 0.001 2 895 83 83 HIS HB3 H 3.070 0.001 2 896 83 83 HIS HD2 H 6.910 0.001 1 897 83 83 HIS HE1 H 7.830 0.001 1 898 83 83 HIS C C 173.500 0.03 1 899 83 83 HIS CA C 55.300 0.03 1 900 83 83 HIS CB C 33.400 0.03 1 901 83 83 HIS CD2 C 120.000 0.03 1 902 83 83 HIS CE1 C 134.400 0.03 1 903 83 83 HIS N N 123.860 0.01 1 904 83 83 HIS ND1 N 207.700 0.01 1 905 83 83 HIS NE2 N 197.600 0.01 1 906 84 84 LEU H H 8.850 0.001 1 907 84 84 LEU HA H 5.420 0.001 1 908 84 84 LEU HB2 H 1.530 0.001 2 909 84 84 LEU HB3 H 1.800 0.001 2 910 84 84 LEU HG H 1.580 0.001 1 911 84 84 LEU HD1 H 0.960 0.001 2 912 84 84 LEU C C 176.500 0.03 1 913 84 84 LEU CA C 53.790 0.03 1 914 84 84 LEU CB C 44.740 0.03 1 915 84 84 LEU CG C 27.830 0.03 1 916 84 84 LEU CD1 C 24.800 0.03 1 917 84 84 LEU N N 121.600 0.01 1 918 85 85 ALA H H 9.230 0.001 1 919 85 85 ALA HA H 4.750 0.001 1 920 85 85 ALA HB H 1.350 0.001 1 921 85 85 ALA C C 177.000 0.03 1 922 85 85 ALA CA C 51.480 0.03 1 923 85 85 ALA CB C 20.910 0.03 1 924 85 85 ALA N N 128.800 0.01 1 925 86 86 ASN HA H 4.430 0.001 1 926 86 86 ASN HB2 H 3.090 0.001 2 927 86 86 ASN HB3 H 2.790 0.001 2 928 86 86 ASN HD21 H 7.660 0.001 2 929 86 86 ASN HD22 H 6.960 0.001 2 930 86 86 ASN C C 175.400 0.03 1 931 86 86 ASN CA C 54.140 0.03 1 932 86 86 ASN CB C 37.550 0.03 1 933 86 86 ASN ND2 N 111.910 0.01 1 934 87 87 GLY H H 8.620 0.001 1 935 87 87 GLY HA2 H 4.310 0.001 2 936 87 87 GLY HA3 H 3.700 0.001 2 937 87 87 GLY C C 173.800 0.03 1 938 87 87 GLY CA C 45.670 0.03 1 939 87 87 GLY N N 103.430 0.01 1 940 88 88 LYS H H 7.880 0.001 1 941 88 88 LYS HA H 5.120 0.001 1 942 88 88 LYS HB2 H 1.870 0.001 2 943 88 88 LYS HG2 H 1.250 0.001 2 944 88 88 LYS HD2 H 1.580 0.001 2 945 88 88 LYS HE2 H 2.910 0.001 2 946 88 88 LYS HE3 H 2.940 0.001 2 947 88 88 LYS C C 175.500 0.03 1 948 88 88 LYS CA C 55.140 0.03 1 949 88 88 LYS CB C 34.610 0.03 1 950 88 88 LYS CG C 25.290 0.03 1 951 88 88 LYS CD C 30.060 0.03 1 952 88 88 LYS CE C 41.770 0.03 1 953 88 88 LYS N N 120.490 0.01 1 954 89 89 LEU H H 8.780 0.001 1 955 89 89 LEU HA H 4.730 0.001 1 956 89 89 LEU HB2 H 1.030 0.001 2 957 89 89 LEU HB3 H 1.080 0.001 2 958 89 89 LEU HG H 0.810 0.001 1 959 89 89 LEU HD1 H -0.098 0.001 2 960 89 89 LEU HD2 H 0.120 0.001 2 961 89 89 LEU C C 176.700 0.03 1 962 89 89 LEU CA C 54.500 0.03 1 963 89 89 LEU CB C 44.150 0.03 1 964 89 89 LEU CG C 26.060 0.03 1 965 89 89 LEU CD1 C 24.630 0.03 1 966 89 89 LEU CD2 C 24.190 0.03 1 967 89 89 LEU N N 124.420 0.01 1 968 90 90 VAL H H 9.050 0.001 1 969 90 90 VAL HA H 5.420 0.001 1 970 90 90 VAL HB H 1.680 0.001 1 971 90 90 VAL HG2 H 0.960 0.001 2 972 90 90 VAL C C 175.200 0.03 1 973 90 90 VAL CA C 60.350 0.03 1 974 90 90 VAL CB C 35.930 0.03 1 975 90 90 VAL CG2 C 21.550 0.03 1 976 90 90 VAL N N 122.500 0.01 1 977 91 91 CYS H H 8.820 0.001 1 978 91 91 CYS HA H 5.370 0.001 1 979 91 91 CYS HB2 H 2.990 0.001 2 980 91 91 CYS HB3 H 3.290 0.001 2 981 91 91 CYS C C 172.700 0.03 1 982 91 91 CYS CA C 55.230 0.03 1 983 91 91 CYS CB C 42.970 0.03 1 984 91 91 CYS N N 123.100 0.01 1 985 92 92 LYS H H 9.450 0.001 1 986 92 92 LYS HA H 5.000 0.001 1 987 92 92 LYS HB2 H 1.860 0.001 2 988 92 92 LYS HB3 H 1.930 0.001 2 989 92 92 LYS HG2 H 1.470 0.001 2 990 92 92 LYS HD2 H 1.700 0.001 2 991 92 92 LYS HE2 H 2.940 0.001 2 992 92 92 LYS C C 174.270 0.03 1 993 92 92 LYS CA C 55.360 0.03 1 994 92 92 LYS CB C 35.960 0.03 1 995 92 92 LYS CG C 24.800 0.03 1 996 92 92 LYS CD C 29.390 0.03 1 997 92 92 LYS CE C 41.960 0.03 1 998 92 92 LYS N N 128.900 0.01 1 999 93 93 SER H H 8.620 0.001 1 1000 93 93 SER HA H 4.710 0.001 1 1001 93 93 SER HB2 H 3.800 0.001 2 1002 93 93 SER HB3 H 2.890 0.001 2 1003 93 93 SER C C 174.200 0.03 1 1004 93 93 SER CA C 55.430 0.03 1 1005 93 93 SER CB C 66.460 0.03 1 1006 93 93 SER N N 119.300 0.01 1 1007 94 94 GLU H H 8.670 0.001 1 1008 94 94 GLU HA H 4.090 0.001 1 1009 94 94 GLU HB2 H 2.060 0.001 2 1010 94 94 GLU HG2 H 2.280 0.001 2 1011 94 94 GLU HG3 H 2.360 0.001 2 1012 94 94 GLU C C 177.600 0.03 1 1013 94 94 GLU CA C 59.440 0.03 1 1014 94 94 GLU CB C 29.360 0.03 1 1015 94 94 GLU CG C 36.420 0.03 1 1016 94 94 GLU N N 119.900 0.01 1 1017 95 95 LYS H H 8.300 0.001 1 1018 95 95 LYS HA H 4.430 0.001 1 1019 95 95 LYS HB2 H 1.920 0.001 2 1020 95 95 LYS HB3 H 2.020 0.001 2 1021 95 95 LYS HG2 H 1.400 0.001 2 1022 95 95 LYS HG3 H 1.590 0.001 2 1023 95 95 LYS HD2 H 1.820 0.001 2 1024 95 95 LYS HE2 H 3.060 0.001 2 1025 95 95 LYS C C 175.980 0.03 1 1026 95 95 LYS CA C 56.180 0.03 1 1027 95 95 LYS CB C 35.220 0.03 1 1028 95 95 LYS CG C 25.400 0.03 1 1029 95 95 LYS CD C 29.000 0.03 1 1030 95 95 LYS CE C 42.050 0.03 1 1031 95 95 LYS N N 113.500 0.01 1 1032 96 96 PHE H H 7.000 0.001 1 1033 96 96 PHE HA H 5.860 0.001 1 1034 96 96 PHE HB2 H 3.600 0.001 2 1035 96 96 PHE HB3 H 3.160 0.001 2 1036 96 96 PHE HD2 H 6.970 0.001 3 1037 96 96 PHE HE2 H 7.290 0.001 3 1038 96 96 PHE HZ H 7.280 0.001 1 1039 96 96 PHE C C 173.900 0.03 1 1040 96 96 PHE CA C 55.890 0.03 1 1041 96 96 PHE CB C 43.560 0.03 1 1042 96 96 PHE CD1 C 128.200 0.03 3 1043 96 96 PHE CD2 C 128.200 0.03 3 1044 96 96 PHE CE1 C 128.200 0.03 3 1045 96 96 PHE CE2 C 128.200 0.03 3 1046 96 96 PHE CZ C 128.200 0.03 1 1047 96 96 PHE N N 113.270 0.01 1 1048 97 97 SER H H 8.790 0.001 1 1049 97 97 SER HA H 5.220 0.001 1 1050 97 97 SER HB2 H 3.950 0.001 2 1051 97 97 SER C C 172.560 0.03 1 1052 97 97 SER CA C 57.870 0.03 1 1053 97 97 SER CB C 65.990 0.03 1 1054 97 97 SER N N 112.050 0.01 1 1055 98 98 HIS H H 9.190 0.001 1 1056 98 98 HIS HA H 5.190 0.001 1 1057 98 98 HIS HB2 H 2.850 0.001 2 1058 98 98 HIS HB3 H 3.340 0.001 2 1059 98 98 HIS HD2 H 6.410 0.001 1 1060 98 98 HIS HE1 H 7.830 0.001 1 1061 98 98 HIS HE2 H 11.500 0.001 1 1062 98 98 HIS C C 174.500 0.03 1 1063 98 98 HIS CA C 56.260 0.03 1 1064 98 98 HIS CB C 36.270 0.03 1 1065 98 98 HIS CD2 C 112.960 0.03 1 1066 98 98 HIS CE1 C 135.200 0.03 1 1067 98 98 HIS N N 126.300 0.01 1 1068 98 98 HIS ND1 N 257.700 0.01 1 1069 98 98 HIS NE2 N 167.900 0.01 1 1070 99 99 GLU H H 8.350 0.001 1 1071 99 99 GLU HA H 5.390 0.001 1 1072 99 99 GLU HB2 H 1.910 0.001 2 1073 99 99 GLU HB3 H 1.970 0.001 2 1074 99 99 GLU HG2 H 2.190 0.001 2 1075 99 99 GLU HG3 H 2.290 0.001 2 1076 99 99 GLU C C 175.400 0.03 1 1077 99 99 GLU CA C 55.000 0.03 1 1078 99 99 GLU CB C 34.000 0.03 1 1079 99 99 GLU CG C 36.980 0.03 1 1080 99 99 GLU N N 126.670 0.01 1 1081 100 100 GLN HE21 H 7.470 0.001 2 1082 100 100 GLN HE22 H 6.030 0.001 2 1083 100 100 GLN NE2 N 108.670 0.01 1 1084 101 101 GLU H H 8.900 0.001 1 1085 101 101 GLU HA H 5.160 0.001 1 1086 101 101 GLU HB2 H 1.870 0.001 2 1087 101 101 GLU HB3 H 2.000 0.001 2 1088 101 101 GLU HG2 H 2.140 0.001 2 1089 101 101 GLU HG3 H 2.190 0.001 2 1090 101 101 GLU CA C 54.090 0.03 1 1091 101 101 GLU CB C 34.800 0.03 1 1092 101 101 GLU CG C 36.040 0.03 1 1093 101 101 GLU N N 125.500 0.01 1 1094 102 102 VAL H H 8.790 0.001 1 1095 102 102 VAL HA H 4.630 0.001 1 1096 102 102 VAL HB H 1.520 0.001 1 1097 102 102 VAL HG1 H 0.808 0.001 2 1098 102 102 VAL HG2 H 0.570 0.001 2 1099 102 102 VAL C C 175.200 0.03 1 1100 102 102 VAL CA C 61.380 0.03 1 1101 102 102 VAL CB C 34.100 0.03 1 1102 102 102 VAL CG1 C 21.140 0.03 1 1103 102 102 VAL CG2 C 22.800 0.03 1 1104 102 102 VAL N N 124.420 0.01 1 1105 103 103 LYS H H 8.950 0.001 1 1106 103 103 LYS HA H 4.570 0.001 1 1107 103 103 LYS HB2 H 1.790 0.001 2 1108 103 103 LYS HB3 H 1.720 0.001 2 1109 103 103 LYS HG2 H 1.340 0.001 2 1110 103 103 LYS HD2 H 1.700 0.001 2 1111 103 103 LYS HE2 H 2.940 0.001 2 1112 103 103 LYS C C 176.500 0.03 1 1113 103 103 LYS CA C 55.340 0.03 1 1114 103 103 LYS CB C 33.760 0.03 1 1115 103 103 LYS CG C 24.500 0.03 1 1116 103 103 LYS CD C 29.160 0.03 1 1117 103 103 LYS CE C 41.780 0.03 1 1118 103 103 LYS N N 129.480 0.01 1 1119 104 104 GLY H H 9.140 0.001 1 1120 104 104 GLY HA2 H 3.620 0.001 2 1121 104 104 GLY HA3 H 4.000 0.001 2 1122 104 104 GLY C C 174.500 0.03 1 1123 104 104 GLY CA C 47.680 0.03 1 1124 104 104 GLY N N 116.700 0.01 1 1125 105 105 ASN H H 9.030 0.001 1 1126 105 105 ASN HA H 5.000 0.001 1 1127 105 105 ASN HB2 H 2.930 0.001 2 1128 105 105 ASN HB3 H 3.300 0.001 2 1129 105 105 ASN HD21 H 7.730 0.001 2 1130 105 105 ASN HD22 H 7.050 0.001 2 1131 105 105 ASN CA C 53.130 0.03 1 1132 105 105 ASN CB C 39.060 0.03 1 1133 105 105 ASN N N 125.540 0.01 1 1134 105 105 ASN ND2 N 112.970 0.01 1 1135 106 106 GLU H H 8.100 0.001 1 1136 106 106 GLU HA H 5.550 0.001 1 1137 106 106 GLU HB2 H 2.446 0.001 2 1138 106 106 GLU HB3 H 2.160 0.001 2 1139 106 106 GLU HG2 H 2.400 0.001 2 1140 106 106 GLU HG3 H 2.540 0.001 2 1141 106 106 GLU CA C 55.550 0.03 1 1142 106 106 GLU CB C 33.160 0.03 1 1143 106 106 GLU CG C 36.300 0.03 1 1144 106 106 GLU N N 120.480 0.01 1 1145 107 107 MET H H 8.930 0.001 1 1146 107 107 MET HA H 5.120 0.001 1 1147 107 107 MET HB2 H 1.550 0.001 2 1148 107 107 MET HG2 H 1.940 0.001 2 1149 107 107 MET HE H 1.110 0.001 1 1150 107 107 MET CA C 53.700 0.03 1 1151 107 107 MET CB C 36.800 0.03 1 1152 107 107 MET CG C 30.550 0.03 1 1153 107 107 MET CE C 15.980 0.03 1 1154 107 107 MET N N 124.080 0.01 1 1155 108 108 VAL H H 9.017 0.001 1 1156 108 108 VAL HA H 5.250 0.001 1 1157 108 108 VAL HB H 2.080 0.001 1 1158 108 108 VAL HG1 H 1.030 0.001 2 1159 108 108 VAL HG2 H 1.080 0.001 2 1160 108 108 VAL CA C 61.340 0.03 1 1161 108 108 VAL CB C 34.900 0.03 1 1162 108 108 VAL CG1 C 21.900 0.03 1 1163 108 108 VAL CG2 C 21.200 0.03 1 1164 108 108 VAL N N 126.820 0.01 1 1165 109 109 GLU H H 9.100 0.001 1 1166 109 109 GLU HA H 5.040 0.001 1 1167 109 109 GLU HB2 H 1.890 0.001 2 1168 109 109 GLU HB3 H 1.620 0.001 2 1169 109 109 GLU HG2 H 1.980 0.001 2 1170 109 109 GLU HG3 H 1.780 0.001 2 1171 109 109 GLU C C 174.410 0.03 1 1172 109 109 GLU CA C 54.440 0.03 1 1173 109 109 GLU CB C 34.760 0.03 1 1174 109 109 GLU CG C 37.920 0.03 1 1175 109 109 GLU N N 128.300 0.01 1 1176 110 110 THR H H 8.876 0.001 1 1177 110 110 THR HA H 4.850 0.001 1 1178 110 110 THR HB H 3.900 0.001 1 1179 110 110 THR HG2 H 0.990 0.001 1 1180 110 110 THR C C 174.900 0.03 1 1181 110 110 THR CA C 61.980 0.03 1 1182 110 110 THR CB C 69.520 0.03 1 1183 110 110 THR CG2 C 21.160 0.03 1 1184 110 110 THR N N 120.760 0.01 1 1185 111 111 ILE H H 9.490 0.001 1 1186 111 111 ILE HA H 5.240 0.001 1 1187 111 111 ILE HB H 1.480 0.001 1 1188 111 111 ILE HG12 H 1.150 0.001 1 1189 111 111 ILE HG13 H 1.000 0.001 1 1190 111 111 ILE HG2 H 1.080 0.001 1 1191 111 111 ILE HD1 H 0.690 0.001 1 1192 111 111 ILE C C 174.600 0.03 1 1193 111 111 ILE CA C 60.310 0.03 1 1194 111 111 ILE CB C 41.220 0.03 1 1195 111 111 ILE CG1 C 26.400 0.03 1 1196 111 111 ILE CG2 C 19.500 0.03 1 1197 111 111 ILE CD1 C 14.800 0.03 1 1198 111 111 ILE N N 131.030 0.01 1 1199 112 112 THR H H 9.490 0.001 1 1200 112 112 THR HA H 5.960 0.001 1 1201 112 112 THR HB H 4.020 0.001 1 1202 112 112 THR HG2 H 1.150 0.001 1 1203 112 112 THR C C 174.370 0.03 1 1204 112 112 THR CA C 61.180 0.03 1 1205 112 112 THR CB C 71.250 0.03 1 1206 112 112 THR CG2 C 21.180 0.03 1 1207 112 112 THR N N 122.800 0.01 1 1208 113 113 PHE H H 9.000 0.001 1 1209 113 113 PHE HA H 4.820 0.001 1 1210 113 113 PHE HB2 H 2.640 0.001 2 1211 113 113 PHE HB3 H 3.160 0.001 2 1212 113 113 PHE HD2 H 6.900 0.001 3 1213 113 113 PHE HE2 H 7.240 0.001 3 1214 113 113 PHE HZ H 7.480 0.001 1 1215 113 113 PHE C C 175.700 0.03 1 1216 113 113 PHE CA C 58.800 0.03 1 1217 113 113 PHE CB C 43.480 0.03 1 1218 113 113 PHE CD1 C 125.300 0.03 3 1219 113 113 PHE CD2 C 125.300 0.03 3 1220 113 113 PHE CE1 C 128.500 0.03 3 1221 113 113 PHE CE2 C 129.400 0.03 3 1222 113 113 PHE CZ C 129.400 0.03 1 1223 113 113 PHE N N 124.980 0.01 1 1224 114 114 GLY H H 8.410 0.001 1 1225 114 114 GLY HA3 H 3.490 0.001 2 1226 114 114 GLY C C 175.300 0.03 1 1227 114 114 GLY CA C 46.840 0.03 1 1228 114 114 GLY N N 116.550 0.01 1 1229 115 115 GLY H H 8.560 0.001 1 1230 115 115 GLY HA2 H 4.140 0.001 2 1231 115 115 GLY HA3 H 3.630 0.001 2 1232 115 115 GLY C C 174.200 0.03 1 1233 115 115 GLY CA C 44.890 0.03 1 1234 115 115 GLY N N 105.640 0.01 1 1235 116 116 VAL H H 8.164 0.001 1 1236 116 116 VAL HA H 4.310 0.001 1 1237 116 116 VAL HB H 2.310 0.001 1 1238 116 116 VAL HG1 H 0.980 0.001 2 1239 116 116 VAL HG2 H 1.110 0.001 2 1240 116 116 VAL C C 174.640 0.03 1 1241 116 116 VAL CA C 62.250 0.03 1 1242 116 116 VAL CB C 34.170 0.03 1 1243 116 116 VAL CG1 C 21.300 0.03 1 1244 116 116 VAL CG2 C 22.500 0.03 1 1245 116 116 VAL N N 123.600 0.01 1 1246 117 117 THR H H 8.770 0.001 1 1247 117 117 THR HA H 5.250 0.001 1 1248 117 117 THR HB H 3.840 0.001 1 1249 117 117 THR HG2 H 1.020 0.001 1 1250 117 117 THR C C 173.800 0.03 1 1251 117 117 THR CA C 61.900 0.03 1 1252 117 117 THR CB C 70.450 0.03 1 1253 117 117 THR CG2 C 22.050 0.03 1 1254 117 117 THR N N 123.270 0.01 1 1255 118 118 LEU H H 9.700 0.001 1 1256 118 118 LEU HA H 4.880 0.001 1 1257 118 118 LEU HB2 H 1.220 0.001 2 1258 118 118 LEU HB3 H 0.830 0.001 2 1259 118 118 LEU HG H 0.390 0.001 1 1260 118 118 LEU HD1 H 0.840 0.001 2 1261 118 118 LEU HD2 H 1.130 0.001 2 1262 118 118 LEU C C 175.200 0.03 1 1263 118 118 LEU CA C 53.570 0.03 1 1264 118 118 LEU CB C 44.730 0.03 1 1265 118 118 LEU CG C 28.890 0.03 1 1266 118 118 LEU CD1 C 24.780 0.03 1 1267 118 118 LEU CD2 C 27.720 0.03 1 1268 118 118 LEU N N 132.800 0.01 1 1269 119 119 ILE H H 7.800 0.001 1 1270 119 119 ILE HA H 5.240 0.001 1 1271 119 119 ILE HB H 1.660 0.001 1 1272 119 119 ILE HG12 H 1.470 0.001 1 1273 119 119 ILE HG13 H 1.140 0.001 1 1274 119 119 ILE HG2 H 0.710 0.001 1 1275 119 119 ILE HD1 H 0.810 0.001 1 1276 119 119 ILE C C 175.900 0.03 1 1277 119 119 ILE CA C 59.340 0.03 1 1278 119 119 ILE CB C 39.550 0.03 1 1279 119 119 ILE CG1 C 27.640 0.03 1 1280 119 119 ILE CG2 C 17.740 0.03 1 1281 119 119 ILE CD1 C 13.190 0.03 1 1282 119 119 ILE N N 124.980 0.01 1 1283 120 120 ARG H H 9.400 0.001 1 1284 120 120 ARG HA H 5.040 0.001 1 1285 120 120 ARG HB2 H 1.910 0.001 2 1286 120 120 ARG HB3 H 1.590 0.001 2 1287 120 120 ARG HG2 H 1.470 0.001 2 1288 120 120 ARG HG3 H 1.590 0.001 2 1289 120 120 ARG HD2 H 3.140 0.001 2 1290 120 120 ARG HD3 H 2.920 0.001 2 1291 120 120 ARG C C 175.300 0.03 1 1292 120 120 ARG CA C 54.990 0.03 1 1293 120 120 ARG CB C 34.760 0.03 1 1294 120 120 ARG CG C 27.720 0.03 1 1295 120 120 ARG CD C 45.330 0.03 1 1296 120 120 ARG N N 126.110 0.01 1 1297 121 121 ARG H H 9.110 0.001 1 1298 121 121 ARG HA H 5.350 0.001 1 1299 121 121 ARG HB2 H 1.890 0.001 2 1300 121 121 ARG HB3 H 1.090 0.001 2 1301 121 121 ARG HG2 H 1.370 0.001 2 1302 121 121 ARG HG3 H 1.490 0.001 2 1303 121 121 ARG HD2 H 3.290 0.001 2 1304 121 121 ARG C C 175.020 0.03 1 1305 121 121 ARG CA C 55.250 0.03 1 1306 121 121 ARG CB C 31.830 0.03 1 1307 121 121 ARG CG C 28.590 0.03 1 1308 121 121 ARG CD C 42.870 0.03 1 1309 121 121 ARG N N 126.600 0.01 1 1310 122 122 SER H H 9.290 0.001 1 1311 122 122 SER HA H 5.730 0.001 1 1312 122 122 SER HB2 H 3.700 0.001 2 1313 122 122 SER HB3 H 3.870 0.001 2 1314 122 122 SER C C 173.010 0.03 1 1315 122 122 SER CA C 58.100 0.03 1 1316 122 122 SER CB C 66.850 0.03 1 1317 122 122 SER N N 118.200 0.01 1 1318 123 123 LYS H H 8.650 0.001 1 1319 123 123 LYS HA H 5.780 0.001 1 1320 123 123 LYS HB2 H 2.000 0.001 2 1321 123 123 LYS HG2 H 1.630 0.001 2 1322 123 123 LYS HG3 H 1.520 0.001 2 1323 123 123 LYS HD2 H 1.518 0.001 2 1324 123 123 LYS HE2 H 2.590 0.001 2 1325 123 123 LYS C C 175.600 0.03 1 1326 123 123 LYS CA C 54.130 0.03 1 1327 123 123 LYS CB C 36.330 0.03 1 1328 123 123 LYS CG C 24.740 0.03 1 1329 123 123 LYS CD C 29.230 0.03 1 1330 123 123 LYS CE C 41.630 0.03 1 1331 123 123 LYS N N 120.480 0.01 1 1332 124 124 ARG H H 8.200 0.001 1 1333 124 124 ARG HA H 3.940 0.001 1 1334 124 124 ARG HB2 H 1.380 0.001 2 1335 124 124 ARG HB3 H 1.140 0.001 2 1336 124 124 ARG HG2 H 0.780 0.001 2 1337 124 124 ARG HD2 H 2.860 0.001 2 1338 124 124 ARG HD3 H 2.990 0.001 2 1339 124 124 ARG C C 176.500 0.03 1 1340 124 124 ARG CA C 56.900 0.03 1 1341 124 124 ARG CB C 30.380 0.03 1 1342 124 124 ARG CG C 27.720 0.03 1 1343 124 124 ARG CD C 43.560 0.03 1 1344 124 124 ARG N N 124.980 0.01 1 1345 125 125 VAL H H 8.240 0.001 1 1346 125 125 VAL HA H 4.020 0.001 1 1347 125 125 VAL HB H 2.000 0.001 1 1348 125 125 VAL HG1 H 0.800 0.001 2 1349 125 125 VAL HG2 H 0.930 0.001 2 1350 125 125 VAL CA C 64.110 0.03 1 1351 125 125 VAL CB C 33.180 0.03 1 1352 125 125 VAL CG1 C 20.630 0.03 1 1353 125 125 VAL CG2 C 21.940 0.03 1 1354 125 125 VAL N N 128.530 0.01 1 stop_ save_