data_18980 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of HIV-1 nucleocapsid protein in complex with an inhibitor displaying a 2 inhibitors:1 NC stoichiometry ; _BMRB_accession_number 18980 _BMRB_flat_file_name bmr18980.str _Entry_type original _Submission_date 2013-01-28 _Accession_date 2013-01-28 _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 Goudreau Nathalie . . 2 Hucke Oliver . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 367 "13C chemical shifts" 154 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-10 update BMRB 'update entry citation' 2013-02-21 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Discovery and structural characterization of a new inhibitor series of HIV-1 nucleocapsid function: NMR solution structure determination of a ternary complex involving a 2:1 inhibitor/NC stoichiometry.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23485336 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goudreau Nathalie . . 2 Hucke Oliver . . 3 Faucher Anne-Marie . . 4 Grand-Maitre Chantal . . 5 Lepage Olivier . . 6 Bonneau Pierre R. . 7 Mason Stephen W. . 8 Titolo Steve . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 425 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1982 _Page_last 1998 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NC inhibitor 3 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NC inhibitor 3' $entity_1 'ZINC ION_1' $entity_ZN 'ZINC ION_2' $entity_ZN 3,6-BIS{3-[(2R)-(2-ETHYLPIPERIDINO)]PROPIONAMIDO}ACRIDINE_1 $entity_1HF 3,6-BIS{3-[(2R)-(2-ETHYLPIPERIDINO)]PROPIONAMIDO}ACRIDINE_2 $entity_1HF stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 6368.487 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; IQKGNFRNQRKTVKCFNCGK EGHIAKNCRAPRKKGCWKCG KEGHQMKDCTERQAN ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 GLN 3 LYS 4 GLY 5 ASN 6 PHE 7 ARG 8 ASN 9 GLN 10 ARG 11 LYS 12 THR 13 VAL 14 LYS 15 CYS 16 PHE 17 ASN 18 CYS 19 GLY 20 LYS 21 GLU 22 GLY 23 HIS 24 ILE 25 ALA 26 LYS 27 ASN 28 CYS 29 ARG 30 ALA 31 PRO 32 ARG 33 LYS 34 LYS 35 GLY 36 CYS 37 TRP 38 LYS 39 CYS 40 GLY 41 LYS 42 GLU 43 GLY 44 HIS 45 GLN 46 MET 47 LYS 48 ASP 49 CYS 50 THR 51 GLU 52 ARG 53 GLN 54 ALA 55 ASN 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 PDB 1A1T "Structure Of The Hiv-1 Nucleocapsid Protein Bound To The Sl3 Psi-Rna Recognition Element, Nmr, 25 Structures" 98.18 55 100.00 100.00 1.91e-29 PDB 1F6U "Nmr Structure Of The Hiv-1 Nucleocapsid Protein Bound To Stem-Loop Sl2 Of The Psi-Rna Packaging Signal. Implications For Genome" 100.00 56 98.18 100.00 7.51e-30 PDB 1MFS "Dynamical Behavior Of The Hiv-1 Nucleocapsid Protein; Nmr, 30 Structures" 98.18 55 100.00 100.00 1.91e-29 PDB 2M3Z "Nmr Solution Structure Of Hiv-1 Nucleocapsid Protein In Complex With An Inhibitor Displaying A 2 Inhibitors:1 Nc Stoichiometry" 100.00 55 100.00 100.00 2.76e-30 DBJ BAC77511 "Gag-Pol fusion protein [Human immunodeficiency virus 1]" 100.00 1438 98.18 100.00 4.27e-29 DBJ BAC77512 "Gag polyprotein [Human immunodeficiency virus 1]" 100.00 503 98.18 100.00 4.17e-30 DBJ BAF34641 "gag polyprotein [HIV-1 vector pNL-DT5R]" 100.00 498 100.00 100.00 1.33e-30 DBJ BAO09940 "gag protein [Human immunodeficiency virus 1]" 100.00 500 100.00 100.00 1.40e-30 EMBL CBI61180 "gag polyprotein [HIV-1 M:B 2003_KC005]" 100.00 497 100.00 100.00 1.59e-30 EMBL CBI61183 "gag polyprotein [HIV-1 M:B 2003_KC005]" 100.00 497 100.00 100.00 1.36e-30 EMBL CBI61184 "gag polyprotein [HIV-1 M:B 2003_KC005]" 100.00 497 100.00 100.00 1.55e-30 EMBL CBI61185 "gag polyprotein [HIV-1 M:B 2003_KC005]" 100.00 497 100.00 100.00 1.55e-30 EMBL CBI61186 "gag polyprotein [HIV-1 M:B 2003_KC005]" 100.00 497 100.00 100.00 1.59e-30 GB AAA44987 "gag polyprotein [Human immunodeficiency virus 1]" 100.00 500 100.00 100.00 1.51e-30 GB AAB08996 "p24/NCp7, partial [Human immunodeficiency virus 1]" 74.55 71 97.56 100.00 1.85e-19 GB AAB60571 "Gag polyprotein precursor [Human immunodeficiency virus 1]" 100.00 500 100.00 100.00 1.59e-30 GB AAB82953 "gag protein [Human immunodeficiency virus 1]" 72.73 96 97.50 100.00 1.18e-19 GB AAB82955 "gag protein [Human immunodeficiency virus 1]" 70.91 95 97.44 100.00 1.40e-18 SP P12493 "RecName: Full=Gag polyprotein; AltName: Full=Pr55Gag; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: RecName: " 100.00 500 100.00 100.00 1.51e-30 SP P12497 "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " 100.00 1435 100.00 100.00 1.25e-29 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . 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_ save_1HF _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid' _BMRB_code 1HF _PDB_code 1HF _Molecular_mass 418.404 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C9 C9 C . 0 . ? C10 C10 C . 0 . ? C13 C13 C . 0 . ? C6 C6 C . 0 . ? C4 C4 C . 0 . ? C3 C3 C . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? C C C . 0 . ? C1 C1 C . 0 . ? C5 C5 C . 0 . ? N N N . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? O O O . 0 . ? N2 N2 N . 0 . ? S S S . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? O1 O1 O . 0 . ? N3 N3 N . 0 . ? O2 O2 O . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? S1 S1 S . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? H9 H9 H . 0 . ? H12 H12 H . 0 . ? H4 H4 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H1 H1 H . 0 . ? H8 H8 H . 0 . ? H11 H11 H . 0 . ? H10 H10 H . 0 . ? H2 H2 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 DOUB C1 C2 ? ? SING C1 C ? ? SING N2 C ? ? SING N2 C8 ? ? SING C2 C3 ? ? DOUB C C5 ? ? DOUB O C8 ? ? SING C8 C6 ? ? DOUB O3 S1 ? ? SING C3 S1 ? ? DOUB C3 C4 ? ? SING C5 C6 ? ? SING C5 C4 ? ? DOUB C6 N ? ? DOUB S1 O5 ? ? SING S1 O4 ? ? SING N N1 ? ? DOUB N1 C7 ? ? SING C7 S ? ? SING C7 N3 ? ? SING S C9 ? ? SING N3 C12 ? ? SING O2 C13 ? ? SING O2 C11 ? ? DOUB C13 C14 ? ? SING C9 C12 ? ? DOUB C9 C10 ? ? DOUB C12 O1 ? ? SING C11 C10 ? ? DOUB C11 C15 ? ? SING C14 C15 ? ? SING C10 H9 ? ? SING C13 H12 ? ? SING C4 H4 ? ? SING C2 H6 ? ? SING C1 H7 ? ? SING N2 H1 ? ? SING N3 H8 ? ? SING C14 H11 ? ? SING C15 H10 ? ? SING O4 H2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 HIV-1 11676 Viruses . Lentivirus HIV-1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . pET-11a $entity_1HF 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '25 mM sodium phosphate (pH 6.5) in 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 250 uM '[U-100% 13C; U-100% 15N]' $entity_1HF 500 uM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 8.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '25 mM sodium phosphate (pH 6.5) in 90% H2O/10% D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.025 . M pH 6.5 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NC inhibitor 3' _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 ILE HA H 4.126 0.02 1 2 1 1 ILE HB H 1.769 0.02 1 3 1 1 ILE HG12 H 1.151 0.02 2 4 1 1 ILE HG13 H 1.431 0.02 2 5 1 1 ILE HG2 H 0.857 0.02 1 6 1 1 ILE HD1 H 0.813 0.02 1 7 1 1 ILE CA C 58.309 0.3 1 8 1 1 ILE CB C 35.811 0.3 1 9 1 1 ILE CG1 C 24.492 0.3 1 10 1 1 ILE CG2 C 14.397 0.3 1 11 2 2 GLN H H 8.503 0.02 1 12 2 2 GLN HA H 4.309 0.02 1 13 2 2 GLN HB2 H 1.921 0.02 2 14 2 2 GLN HB3 H 1.921 0.02 2 15 2 2 GLN HG2 H 2.293 0.02 2 16 2 2 GLN HG3 H 2.293 0.02 2 17 2 2 GLN CA C 52.755 0.3 1 18 2 2 GLN CB C 26.728 0.3 1 19 2 2 GLN N N 125.073 0.3 1 20 3 3 LYS H H 8.414 0.02 1 21 3 3 LYS HA H 4.271 0.02 1 22 3 3 LYS HB2 H 1.798 0.02 2 23 3 3 LYS HB3 H 1.798 0.02 2 24 3 3 LYS HG2 H 1.399 0.02 2 25 3 3 LYS HG3 H 1.399 0.02 2 26 3 3 LYS HD2 H 1.698 0.02 2 27 3 3 LYS HD3 H 1.698 0.02 2 28 3 3 LYS HE2 H 2.927 0.02 2 29 3 3 LYS HE3 H 2.927 0.02 2 30 3 3 LYS CA C 53.658 0.3 1 31 3 3 LYS CB C 30.442 0.3 1 32 3 3 LYS CG C 21.962 0.3 1 33 3 3 LYS N N 123.202 0.3 1 34 4 4 GLY H H 8.394 0.02 1 35 4 4 GLY HA2 H 3.855 0.02 1 36 4 4 GLY HA3 H 3.855 0.02 1 37 4 4 GLY CA C 42.455 0.3 1 38 4 4 GLY N N 109.574 0.3 1 39 5 5 ASN H H 8.240 0.02 1 40 5 5 ASN HA H 4.625 0.02 1 41 5 5 ASN HB2 H 2.705 0.02 2 42 5 5 ASN HB3 H 2.615 0.02 2 43 5 5 ASN HD21 H 6.763 0.02 2 44 5 5 ASN HD22 H 7.458 0.02 2 45 5 5 ASN CA C 50.146 0.3 1 46 5 5 ASN CB C 36.059 0.3 1 47 5 5 ASN N N 118.311 0.3 1 48 5 5 ASN ND2 N 112.514 0.3 1 49 6 6 PHE H H 8.164 0.02 1 50 6 6 PHE HA H 4.541 0.02 1 51 6 6 PHE HB2 H 3.111 0.02 2 52 6 6 PHE HB3 H 2.979 0.02 2 53 6 6 PHE HD1 H 7.177 0.02 3 54 6 6 PHE HD2 H 7.177 0.02 3 55 6 6 PHE HE1 H 7.284 0.02 3 56 6 6 PHE HE2 H 7.284 0.02 3 57 6 6 PHE HZ H 7.243 0.02 1 58 6 6 PHE CA C 55.112 0.3 1 59 6 6 PHE CB C 36.457 0.3 1 60 6 6 PHE N N 120.460 0.3 1 61 7 7 ARG H H 8.184 0.02 1 62 7 7 ARG HA H 4.193 0.02 1 63 7 7 ARG HB2 H 1.688 0.02 2 64 7 7 ARG HB3 H 1.688 0.02 2 65 7 7 ARG HG2 H 1.552 0.02 2 66 7 7 ARG HG3 H 1.552 0.02 2 67 7 7 ARG HD2 H 3.114 0.02 2 68 7 7 ARG HD3 H 3.114 0.02 2 69 7 7 ARG CA C 53.586 0.3 1 70 7 7 ARG CB C 27.788 0.3 1 71 7 7 ARG CG C 24.293 0.3 1 72 7 7 ARG CD C 42.345 0.3 1 73 7 7 ARG N N 121.606 0.3 1 74 8 8 ASN H H 8.294 0.02 1 75 8 8 ASN HA H 4.570 0.02 1 76 8 8 ASN HB2 H 2.776 0.02 2 77 8 8 ASN HB3 H 2.682 0.02 2 78 8 8 ASN HD21 H 6.881 0.02 2 79 8 8 ASN HD22 H 7.587 0.02 2 80 8 8 ASN CA C 50.518 0.3 1 81 8 8 ASN CB C 35.894 0.3 1 82 8 8 ASN N N 118.773 0.3 1 83 8 8 ASN ND2 N 112.443 0.3 1 84 9 9 GLN H H 8.218 0.02 1 85 9 9 GLN HA H 4.245 0.02 1 86 9 9 GLN HB2 H 2.044 0.02 2 87 9 9 GLN HB3 H 1.918 0.02 2 88 9 9 GLN HG2 H 2.290 0.02 2 89 9 9 GLN HG3 H 2.290 0.02 2 90 9 9 GLN HE21 H 6.804 0.02 2 91 9 9 GLN HE22 H 7.455 0.02 2 92 9 9 GLN CA C 53.202 0.3 1 93 9 9 GLN CB C 26.688 0.3 1 94 9 9 GLN CG C 31.267 0.3 1 95 9 9 GLN N N 120.522 0.3 1 96 9 9 GLN NE2 N 112.060 0.3 1 97 10 10 ARG H H 8.273 0.02 1 98 10 10 ARG HA H 4.244 0.02 1 99 10 10 ARG HB2 H 1.764 0.02 2 100 10 10 ARG HB3 H 1.677 0.02 2 101 10 10 ARG HG2 H 1.546 0.02 2 102 10 10 ARG HG3 H 1.546 0.02 2 103 10 10 ARG HD2 H 3.131 0.02 2 104 10 10 ARG HD3 H 3.131 0.02 2 105 10 10 ARG CA C 53.208 0.3 1 106 10 10 ARG CB C 27.939 0.3 1 107 10 10 ARG CG C 24.349 0.3 1 108 10 10 ARG CD C 40.408 0.3 1 109 10 10 ARG N N 121.826 0.3 1 110 11 11 LYS H H 8.299 0.02 1 111 11 11 LYS HA H 4.263 0.02 1 112 11 11 LYS HB2 H 1.730 0.02 2 113 11 11 LYS HB3 H 1.730 0.02 2 114 11 11 LYS HG2 H 1.345 0.02 2 115 11 11 LYS HG3 H 1.345 0.02 2 116 11 11 LYS HD2 H 1.585 0.02 2 117 11 11 LYS HD3 H 1.585 0.02 2 118 11 11 LYS HE2 H 2.915 0.02 2 119 11 11 LYS HE3 H 2.915 0.02 2 120 11 11 LYS CA C 53.578 0.3 1 121 11 11 LYS CB C 30.323 0.3 1 122 11 11 LYS CG C 21.890 0.3 1 123 11 11 LYS CE C 39.242 0.3 1 124 11 11 LYS N N 122.737 0.3 1 125 12 12 THR H H 8.088 0.02 1 126 12 12 THR HA H 4.254 0.02 1 127 12 12 THR HB H 3.990 0.02 1 128 12 12 THR HG2 H 1.064 0.02 1 129 12 12 THR CA C 58.726 0.3 1 130 12 12 THR CB C 66.915 0.3 1 131 12 12 THR CG2 C 18.619 0.3 1 132 12 12 THR N N 116.442 0.3 1 133 13 13 VAL H H 8.209 0.02 1 134 13 13 VAL HA H 4.021 0.02 1 135 13 13 VAL HB H 1.558 0.02 1 136 13 13 VAL HG1 H 0.349 0.02 1 137 13 13 VAL HG2 H 0.297 0.02 1 138 13 13 VAL CA C 58.497 0.3 1 139 13 13 VAL CB C 30.485 0.3 1 140 13 13 VAL CG1 C 16.693 0.3 1 141 13 13 VAL CG2 C 17.711 0.3 1 142 13 13 VAL N N 122.626 0.3 1 143 14 14 LYS H H 8.012 0.02 1 144 14 14 LYS HA H 4.412 0.02 1 145 14 14 LYS HB2 H 1.482 0.02 1 146 14 14 LYS HB3 H 1.411 0.02 1 147 14 14 LYS HG2 H 1.143 0.02 1 148 14 14 LYS HG3 H 1.014 0.02 1 149 14 14 LYS HD2 H 1.594 0.02 2 150 14 14 LYS HD3 H 1.594 0.02 2 151 14 14 LYS HE2 H 2.905 0.02 2 152 14 14 LYS HE3 H 2.905 0.02 2 153 14 14 LYS CA C 51.599 0.3 1 154 14 14 LYS CB C 31.540 0.3 1 155 14 14 LYS CG C 22.320 0.3 1 156 14 14 LYS CD C 26.433 0.3 1 157 14 14 LYS N N 123.504 0.3 1 158 15 15 CYS H H 8.256 0.02 1 159 15 15 CYS HA H 4.215 0.02 1 160 15 15 CYS HB2 H 2.672 0.02 1 161 15 15 CYS HB3 H 1.761 0.02 1 162 15 15 CYS CA C 56.967 0.3 1 163 15 15 CYS CB C 27.829 0.3 1 164 15 15 CYS N N 129.731 0.3 1 165 16 16 PHE H H 9.299 0.02 1 166 16 16 PHE HA H 4.615 0.02 1 167 16 16 PHE HB2 H 3.513 0.02 1 168 16 16 PHE HB3 H 2.589 0.02 1 169 16 16 PHE HD1 H 6.652 0.02 3 170 16 16 PHE HD2 H 6.652 0.02 3 171 16 16 PHE HE1 H 7.155 0.02 3 172 16 16 PHE HE2 H 7.155 0.02 3 173 16 16 PHE HZ H 6.929 0.02 1 174 16 16 PHE CA C 56.137 0.3 1 175 16 16 PHE CB C 37.103 0.3 1 176 16 16 PHE N N 128.836 0.3 1 177 17 17 ASN H H 9.156 0.02 1 178 17 17 ASN HA H 3.816 0.02 1 179 17 17 ASN HB2 H 2.420 0.02 1 180 17 17 ASN HB3 H 0.799 0.02 1 181 17 17 ASN HD21 H 7.984 0.02 1 182 17 17 ASN HD22 H 6.372 0.02 1 183 17 17 ASN CA C 53.075 0.3 1 184 17 17 ASN CB C 36.212 0.3 1 185 17 17 ASN N N 118.280 0.3 1 186 17 17 ASN ND2 N 115.237 0.3 1 187 18 18 CYS H H 8.489 0.02 1 188 18 18 CYS HA H 4.696 0.02 1 189 18 18 CYS HB2 H 3.168 0.02 1 190 18 18 CYS HB3 H 2.341 0.02 1 191 18 18 CYS CA C 56.126 0.3 1 192 18 18 CYS CB C 29.066 0.3 1 193 18 18 CYS N N 116.876 0.3 1 194 19 19 GLY H H 7.703 0.02 1 195 19 19 GLY HA2 H 4.067 0.02 1 196 19 19 GLY HA3 H 3.811 0.02 1 197 19 19 GLY CA C 43.589 0.3 1 198 19 19 GLY N N 112.394 0.3 1 199 20 20 LYS H H 8.162 0.02 1 200 20 20 LYS HA H 4.364 0.02 1 201 20 20 LYS HB2 H 1.820 0.02 2 202 20 20 LYS HB3 H 1.820 0.02 2 203 20 20 LYS HG2 H 1.554 0.02 2 204 20 20 LYS HG3 H 1.447 0.02 2 205 20 20 LYS HD2 H 1.674 0.02 2 206 20 20 LYS HD3 H 1.674 0.02 2 207 20 20 LYS HE2 H 2.970 0.02 2 208 20 20 LYS HE3 H 2.970 0.02 2 209 20 20 LYS CA C 53.066 0.3 1 210 20 20 LYS CB C 30.653 0.3 1 211 20 20 LYS CG C 22.903 0.3 1 212 20 20 LYS CD C 25.667 0.3 1 213 20 20 LYS CE C 39.215 0.3 1 214 20 20 LYS N N 120.951 0.3 1 215 21 21 GLU H H 8.454 0.02 1 216 21 21 GLU HA H 4.602 0.02 1 217 21 21 GLU HB2 H 1.837 0.02 2 218 21 21 GLU HB3 H 1.837 0.02 2 219 21 21 GLU HG2 H 2.198 0.02 2 220 21 21 GLU HG3 H 2.065 0.02 2 221 21 21 GLU CA C 53.327 0.3 1 222 21 21 GLU CB C 28.049 0.3 1 223 21 21 GLU CG C 35.622 0.3 1 224 21 21 GLU N N 119.095 0.3 1 225 22 22 GLY H H 8.639 0.02 1 226 22 22 GLY HA2 H 4.371 0.02 1 227 22 22 GLY HA3 H 3.652 0.02 1 228 22 22 GLY CA C 42.965 0.3 1 229 22 22 GLY N N 107.727 0.3 1 230 23 23 HIS H H 6.992 0.02 1 231 23 23 HIS HA H 4.613 0.02 1 232 23 23 HIS HB2 H 3.036 0.02 2 233 23 23 HIS HB3 H 3.036 0.02 2 234 23 23 HIS HD2 H 6.722 0.02 1 235 23 23 HIS HE1 H 7.300 0.02 1 236 23 23 HIS CA C 52.409 0.3 1 237 23 23 HIS CB C 27.389 0.3 1 238 23 23 HIS N N 113.019 0.3 1 239 24 24 ILE H H 7.578 0.02 1 240 24 24 ILE HA H 4.313 0.02 1 241 24 24 ILE HB H 1.726 0.02 1 242 24 24 ILE HG12 H 0.921 0.02 1 243 24 24 ILE HG13 H 0.846 0.02 1 244 24 24 ILE HG2 H 0.499 0.02 1 245 24 24 ILE HD1 H 0.180 0.02 1 246 24 24 ILE CA C 56.515 0.3 1 247 24 24 ILE CB C 38.320 0.3 1 248 24 24 ILE CG1 C 22.720 0.3 1 249 24 24 ILE CG2 C 15.155 0.3 1 250 24 24 ILE CD1 C 11.364 0.3 1 251 24 24 ILE N N 105.931 0.3 1 252 25 25 ALA H H 8.944 0.02 1 253 25 25 ALA HA H 4.521 0.02 1 254 25 25 ALA HB H 1.810 0.02 1 255 25 25 ALA CA C 53.097 0.3 1 256 25 25 ALA CB C 16.460 0.3 1 257 25 25 ALA N N 122.665 0.3 1 258 26 26 LYS H H 6.448 0.02 1 259 26 26 LYS HA H 2.735 0.02 1 260 26 26 LYS HB2 H 1.074 0.02 2 261 26 26 LYS HB3 H 1.074 0.02 2 262 26 26 LYS HG2 H 0.954 0.02 2 263 26 26 LYS HG3 H 0.954 0.02 2 264 26 26 LYS HD2 H 1.389 0.02 2 265 26 26 LYS HD3 H 1.389 0.02 2 266 26 26 LYS HE2 H 2.827 0.02 2 267 26 26 LYS HE3 H 2.827 0.02 2 268 26 26 LYS CA C 55.268 0.3 1 269 26 26 LYS CB C 31.527 0.3 1 270 26 26 LYS CG C 21.786 0.3 1 271 26 26 LYS CD C 30.343 0.3 1 272 26 26 LYS CE C 39.231 0.3 1 273 26 26 LYS N N 117.327 0.3 1 274 27 27 ASN H H 7.536 0.02 1 275 27 27 ASN HA H 4.844 0.02 1 276 27 27 ASN HB2 H 2.943 0.02 1 277 27 27 ASN HB3 H 2.288 0.02 1 278 27 27 ASN HD21 H 6.919 0.02 1 279 27 27 ASN HD22 H 7.765 0.02 1 280 27 27 ASN CA C 48.766 0.3 1 281 27 27 ASN CB C 37.372 0.3 1 282 27 27 ASN N N 111.844 0.3 1 283 27 27 ASN ND2 N 112.911 0.3 1 284 28 28 CYS H H 7.195 0.02 1 285 28 28 CYS HA H 3.590 0.02 1 286 28 28 CYS HB2 H 3.164 0.02 1 287 28 28 CYS HB3 H 2.899 0.02 1 288 28 28 CYS CA C 58.923 0.3 1 289 28 28 CYS CB C 28.111 0.3 1 290 28 28 CYS N N 122.908 0.3 1 291 29 29 ARG H H 8.885 0.02 1 292 29 29 ARG HA H 4.446 0.02 1 293 29 29 ARG HB2 H 1.983 0.02 2 294 29 29 ARG HB3 H 1.519 0.02 2 295 29 29 ARG HG2 H 1.427 0.02 2 296 29 29 ARG HG3 H 1.427 0.02 2 297 29 29 ARG HD2 H 3.039 0.02 2 298 29 29 ARG HD3 H 3.039 0.02 2 299 29 29 ARG CA C 52.480 0.3 1 300 29 29 ARG CB C 27.564 0.3 1 301 29 29 ARG CG C 24.170 0.3 1 302 29 29 ARG N N 129.416 0.3 1 303 30 30 ALA H H 8.744 0.02 1 304 30 30 ALA HA H 4.475 0.02 1 305 30 30 ALA HB H 1.271 0.02 1 306 30 30 ALA CA C 48.220 0.3 1 307 30 30 ALA CB C 15.112 0.3 1 308 30 30 ALA N N 127.959 0.3 1 309 31 31 PRO HA H 4.238 0.02 1 310 31 31 PRO HB2 H 2.269 0.02 1 311 31 31 PRO HB3 H 1.666 0.02 1 312 31 31 PRO HG2 H 2.015 0.02 1 313 31 31 PRO HG3 H 1.938 0.02 1 314 31 31 PRO HD2 H 3.724 0.02 1 315 31 31 PRO HD3 H 3.440 0.02 1 316 31 31 PRO CA C 60.017 0.3 1 317 31 31 PRO CB C 28.726 0.3 1 318 31 31 PRO CG C 27.879 0.3 1 319 31 31 PRO CD C 47.182 0.3 1 320 32 32 ARG H H 8.740 0.02 1 321 32 32 ARG HA H 4.391 0.02 1 322 32 32 ARG HB2 H 1.899 0.02 1 323 32 32 ARG HB3 H 1.583 0.02 1 324 32 32 ARG HG2 H 1.934 0.02 2 325 32 32 ARG HG3 H 1.934 0.02 2 326 32 32 ARG HD2 H 3.204 0.02 1 327 32 32 ARG HD3 H 2.952 0.02 1 328 32 32 ARG CA C 53.336 0.3 1 329 32 32 ARG CB C 27.689 0.3 1 330 32 32 ARG CG C 25.203 0.3 1 331 32 32 ARG CD C 40.875 0.3 1 332 32 32 ARG N N 123.635 0.3 1 333 33 33 LYS H H 8.868 0.02 1 334 33 33 LYS HA H 4.339 0.02 1 335 33 33 LYS HB2 H 1.929 0.02 2 336 33 33 LYS HB3 H 1.929 0.02 2 337 33 33 LYS HG2 H 1.666 0.02 2 338 33 33 LYS HG3 H 1.527 0.02 2 339 33 33 LYS HD2 H 1.741 0.02 2 340 33 33 LYS HD3 H 1.741 0.02 2 341 33 33 LYS HE2 H 3.211 0.02 2 342 33 33 LYS HE3 H 3.211 0.02 2 343 33 33 LYS CA C 53.372 0.3 1 344 33 33 LYS CB C 30.439 0.3 1 345 33 33 LYS CG C 21.910 0.3 1 346 33 33 LYS CD C 27.436 0.3 1 347 33 33 LYS CE C 39.596 0.3 1 348 33 33 LYS N N 127.972 0.3 1 349 34 34 LYS H H 8.300 0.02 1 350 34 34 LYS HA H 4.393 0.02 1 351 34 34 LYS HB2 H 1.802 0.02 2 352 34 34 LYS HB3 H 1.802 0.02 2 353 34 34 LYS HG2 H 1.476 0.02 2 354 34 34 LYS HG3 H 1.476 0.02 2 355 34 34 LYS HD2 H 1.826 0.02 2 356 34 34 LYS HD3 H 1.826 0.02 2 357 34 34 LYS HE2 H 2.981 0.02 2 358 34 34 LYS HE3 H 2.981 0.02 2 359 34 34 LYS CA C 54.385 0.3 1 360 34 34 LYS CB C 30.651 0.3 1 361 34 34 LYS CG C 22.226 0.3 1 362 34 34 LYS CD C 26.689 0.3 1 363 34 34 LYS N N 120.697 0.3 1 364 35 35 GLY H H 8.518 0.02 1 365 35 35 GLY HA2 H 3.797 0.02 1 366 35 35 GLY HA3 H 3.415 0.02 1 367 35 35 GLY CA C 40.646 0.3 1 368 35 35 GLY N N 109.787 0.3 1 369 36 36 CYS H H 8.249 0.02 1 370 36 36 CYS HA H 3.994 0.02 1 371 36 36 CYS HB2 H 2.724 0.02 1 372 36 36 CYS HB3 H 1.762 0.02 1 373 36 36 CYS CA C 57.328 0.3 1 374 36 36 CYS CB C 27.259 0.3 1 375 36 36 CYS N N 122.657 0.3 1 376 37 37 TRP H H 9.218 0.02 1 377 37 37 TRP HA H 4.763 0.02 1 378 37 37 TRP HB2 H 3.367 0.02 2 379 37 37 TRP HB3 H 3.367 0.02 2 380 37 37 TRP HD1 H 7.118 0.02 1 381 37 37 TRP HE1 H 10.298 0.02 1 382 37 37 TRP HE3 H 7.548 0.02 1 383 37 37 TRP HZ2 H 6.045 0.02 1 384 37 37 TRP HZ3 H 6.683 0.02 1 385 37 37 TRP HH2 H 6.436 0.02 1 386 37 37 TRP CA C 54.955 0.3 1 387 37 37 TRP CB C 26.102 0.3 1 388 37 37 TRP N N 132.646 0.3 1 389 37 37 TRP NE1 N 131.218 0.3 1 390 38 38 LYS H H 9.626 0.02 1 391 38 38 LYS HA H 4.200 0.02 1 392 38 38 LYS HB2 H 1.935 0.02 1 393 38 38 LYS HB3 H 1.617 0.02 1 394 38 38 LYS HG2 H 1.090 0.02 1 395 38 38 LYS HG3 H 0.938 0.02 1 396 38 38 LYS HD2 H 1.498 0.02 2 397 38 38 LYS HD3 H 1.498 0.02 2 398 38 38 LYS HE2 H 2.724 0.02 2 399 38 38 LYS HE3 H 2.724 0.02 2 400 38 38 LYS CA C 55.916 0.3 1 401 38 38 LYS CB C 31.288 0.3 1 402 38 38 LYS CG C 23.201 0.3 1 403 38 38 LYS CD C 26.505 0.3 1 404 38 38 LYS N N 121.676 0.3 1 405 39 39 CYS H H 8.612 0.02 1 406 39 39 CYS HA H 4.929 0.02 1 407 39 39 CYS HB2 H 3.205 0.02 1 408 39 39 CYS HB3 H 2.451 0.02 1 409 39 39 CYS CA C 56.058 0.3 1 410 39 39 CYS CB C 29.705 0.3 1 411 39 39 CYS N N 117.746 0.3 1 412 40 40 GLY H H 8.050 0.02 1 413 40 40 GLY HA2 H 4.218 0.02 1 414 40 40 GLY HA3 H 3.953 0.02 1 415 40 40 GLY CA C 43.398 0.3 1 416 40 40 GLY N N 113.510 0.3 1 417 41 41 LYS H H 8.340 0.02 1 418 41 41 LYS HA H 4.296 0.02 1 419 41 41 LYS HB2 H 1.752 0.02 2 420 41 41 LYS HB3 H 1.752 0.02 2 421 41 41 LYS HG2 H 1.476 0.02 2 422 41 41 LYS HG3 H 1.476 0.02 2 423 41 41 LYS HD2 H 1.600 0.02 2 424 41 41 LYS HD3 H 1.600 0.02 2 425 41 41 LYS HE2 H 3.054 0.02 2 426 41 41 LYS HE3 H 3.054 0.02 2 427 41 41 LYS CA C 54.068 0.3 1 428 41 41 LYS CB C 30.765 0.3 1 429 41 41 LYS CG C 23.157 0.3 1 430 41 41 LYS CD C 30.770 0.3 1 431 41 41 LYS CE C 40.196 0.3 1 432 41 41 LYS N N 121.911 0.3 1 433 42 42 GLU H H 8.501 0.02 1 434 42 42 GLU HA H 4.116 0.02 1 435 42 42 GLU HB2 H 1.923 0.02 1 436 42 42 GLU HB3 H 1.828 0.02 1 437 42 42 GLU HG2 H 2.254 0.02 1 438 42 42 GLU HG3 H 2.057 0.02 1 439 42 42 GLU CA C 54.054 0.3 1 440 42 42 GLU CB C 27.786 0.3 1 441 42 42 GLU CG C 34.023 0.3 1 442 42 42 GLU N N 119.418 0.3 1 443 43 43 GLY H H 8.719 0.02 1 444 43 43 GLY HA2 H 4.315 0.02 1 445 43 43 GLY HA3 H 3.562 0.02 1 446 43 43 GLY CA C 42.789 0.3 1 447 43 43 GLY N N 107.782 0.3 1 448 44 44 HIS H H 6.810 0.02 1 449 44 44 HIS HA H 4.587 0.02 1 450 44 44 HIS HB2 H 3.071 0.02 2 451 44 44 HIS HB3 H 3.071 0.02 2 452 44 44 HIS HD2 H 6.675 0.02 1 453 44 44 HIS HE1 H 7.353 0.02 1 454 44 44 HIS CA C 52.665 0.3 1 455 44 44 HIS CB C 27.416 0.3 1 456 44 44 HIS N N 111.284 0.3 1 457 45 45 GLN H H 8.781 0.02 1 458 45 45 GLN HA H 3.773 0.02 1 459 45 45 GLN HB2 H 1.499 0.02 2 460 45 45 GLN HB3 H 1.499 0.02 2 461 45 45 GLN HG2 H 1.754 0.02 1 462 45 45 GLN HG3 H 1.340 0.02 1 463 45 45 GLN HE21 H 6.730 0.02 1 464 45 45 GLN HE22 H 6.567 0.02 1 465 45 45 GLN CA C 51.454 0.3 1 466 45 45 GLN CB C 28.905 0.3 1 467 45 45 GLN CG C 31.406 0.3 1 468 45 45 GLN N N 117.297 0.3 1 469 45 45 GLN NE2 N 110.974 0.3 1 470 46 46 MET H H 9.008 0.02 1 471 46 46 MET HA H 4.820 0.02 1 472 46 46 MET HB2 H 2.515 0.02 1 473 46 46 MET HB3 H 2.015 0.02 1 474 46 46 MET HG2 H 2.526 0.02 2 475 46 46 MET HG3 H 2.526 0.02 2 476 46 46 MET HE H 2.310 0.02 1 477 46 46 MET CA C 57.542 0.3 1 478 46 46 MET CB C 29.549 0.3 1 479 46 46 MET CG C 30.561 0.3 1 480 46 46 MET CE C 15.827 0.3 1 481 46 46 MET N N 117.926 0.3 1 482 47 47 LYS H H 6.430 0.02 1 483 47 47 LYS HA H 3.448 0.02 1 484 47 47 LYS HB2 H 1.346 0.02 1 485 47 47 LYS HB3 H 0.851 0.02 1 486 47 47 LYS HG2 H 0.940 0.02 1 487 47 47 LYS HG3 H 0.671 0.02 1 488 47 47 LYS HD2 H 1.300 0.02 1 489 47 47 LYS HD3 H 1.210 0.02 1 490 47 47 LYS HE2 H 2.770 0.02 2 491 47 47 LYS HE3 H 2.688 0.02 2 492 47 47 LYS CA C 54.988 0.3 1 493 47 47 LYS CB C 28.285 0.3 1 494 47 47 LYS CG C 20.436 0.3 1 495 47 47 LYS CD C 26.110 0.3 1 496 47 47 LYS N N 117.631 0.3 1 497 48 48 ASP H H 7.560 0.02 1 498 48 48 ASP HA H 4.780 0.02 1 499 48 48 ASP HB2 H 2.812 0.02 1 500 48 48 ASP HB3 H 2.273 0.02 1 501 48 48 ASP CA C 50.600 0.3 1 502 48 48 ASP CB C 40.029 0.3 1 503 48 48 ASP N N 117.363 0.3 1 504 49 49 CYS H H 7.091 0.02 1 505 49 49 CYS HA H 3.682 0.02 1 506 49 49 CYS HB2 H 3.080 0.02 1 507 49 49 CYS HB3 H 2.786 0.02 1 508 49 49 CYS CA C 59.557 0.3 1 509 49 49 CYS CB C 28.040 0.3 1 510 49 49 CYS N N 122.910 0.3 1 511 50 50 THR H H 8.139 0.02 1 512 50 50 THR HA H 4.293 0.02 1 513 50 50 THR HB H 4.348 0.02 1 514 50 50 THR HG2 H 1.023 0.02 1 515 50 50 THR CA C 58.855 0.3 1 516 50 50 THR CB C 66.355 0.3 1 517 50 50 THR CG2 C 18.435 0.3 1 518 50 50 THR N N 119.675 0.3 1 519 51 51 GLU H H 8.551 0.02 1 520 51 51 GLU HA H 4.164 0.02 1 521 51 51 GLU HB2 H 1.993 0.02 2 522 51 51 GLU HB3 H 1.893 0.02 2 523 51 51 GLU HG2 H 2.358 0.02 2 524 51 51 GLU HG3 H 2.194 0.02 2 525 51 51 GLU CA C 54.061 0.3 1 526 51 51 GLU CB C 27.130 0.3 1 527 51 51 GLU CG C 33.369 0.3 1 528 51 51 GLU N N 124.935 0.3 1 529 52 52 ARG H H 8.287 0.02 1 530 52 52 ARG HA H 4.248 0.02 1 531 52 52 ARG HB2 H 1.717 0.02 2 532 52 52 ARG HB3 H 1.717 0.02 2 533 52 52 ARG HG2 H 1.555 0.02 2 534 52 52 ARG HG3 H 1.555 0.02 2 535 52 52 ARG HD2 H 3.100 0.02 2 536 52 52 ARG HD3 H 3.100 0.02 2 537 52 52 ARG CA C 53.402 0.3 1 538 52 52 ARG CB C 28.028 0.3 1 539 52 52 ARG CG C 24.272 0.3 1 540 52 52 ARG N N 122.624 0.3 1 541 53 53 GLN H H 8.381 0.02 1 542 53 53 GLN HA H 4.248 0.02 1 543 53 53 GLN HB2 H 2.040 0.02 2 544 53 53 GLN HB3 H 1.924 0.02 2 545 53 53 GLN HG2 H 2.300 0.02 2 546 53 53 GLN HG3 H 2.300 0.02 2 547 53 53 GLN CA C 52.946 0.3 1 548 53 53 GLN CB C 26.794 0.3 1 549 53 53 GLN CG C 32.441 0.3 1 550 53 53 GLN N N 121.647 0.3 1 551 54 54 ALA H H 8.338 0.02 1 552 54 54 ALA HA H 4.296 0.02 1 553 54 54 ALA HB H 1.337 0.02 1 554 54 54 ALA CA C 49.575 0.3 1 555 54 54 ALA CB C 16.704 0.3 1 556 54 54 ALA N N 125.878 0.3 1 557 55 55 ASN H H 7.938 0.02 1 558 55 55 ASN HA H 4.410 0.02 1 559 55 55 ASN HB2 H 2.720 0.02 2 560 55 55 ASN HB3 H 2.627 0.02 2 561 55 55 ASN HD21 H 6.821 0.02 2 562 55 55 ASN HD22 H 7.483 0.02 2 563 55 55 ASN CA C 51.934 0.3 1 564 55 55 ASN CB C 37.714 0.3 1 565 55 55 ASN N N 123.272 0.3 1 566 55 55 ASN ND2 N 112.284 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 3,6-BIS{3-[(2R)-(2-ETHYLPIPERIDINO)]PROPIONAMIDO}ACRIDINE_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 58 1 1HF HN1 H 10.347 0.02 1 2 58 1 1HF H4 H 8.658 0.02 1 3 58 1 1HF H6 H 7.794 0.02 1 4 58 1 1HF H7 H 7.019 0.02 1 5 58 1 1HF H9 H 7.220 0.02 1 6 58 1 1HF H10 H 7.531 0.02 1 7 58 1 1HF H11 H 6.705 0.02 1 8 58 1 1HF H12 H 6.873 0.02 1 stop_ save_ save_assigned_chem_shift_list_1_5 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 3,6-BIS{3-[(2R)-(2-ETHYLPIPERIDINO)]PROPIONAMIDO}ACRIDINE_2 _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 59 1 1HF HN1 H 10.300 0.02 1 2 59 1 1HF H4 H 8.417 0.02 1 3 59 1 1HF H6 H 7.747 0.02 1 4 59 1 1HF H7 H 7.441 0.02 1 5 59 1 1HF H9 H 7.244 0.02 1 6 59 1 1HF H10 H 7.533 0.02 1 7 59 1 1HF H11 H 6.702 0.02 1 8 59 1 1HF H12 H 6.910 0.02 1 stop_ save_