data_30244 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Heterogeneous-backbone Foldamer Mimic of the Sp1-3 Zinc Finger ; _BMRB_accession_number 30244 _BMRB_flat_file_name bmr30244.str _Entry_type original _Submission_date 2017-02-13 _Accession_date 2017-02-13 _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 George K. L. . 2 Horne W. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 203 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-27 update BMRB 'update entry citation' 2017-05-25 original author 'original release' stop_ _Original_release_date 2017-05-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Heterogeneous-Backbone Foldamer Mimics of Zinc Finger Tertiary Structure ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28509549 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 George K. L. . 2 Horne W. S. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 139 _Journal_issue 23 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7931 _Page_last 7938 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Heterogeneous-backbone Foldamer Mimic of the Sp1-3 Zinc Finger' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_ZN stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; Heterogeneous-Backbone Variant of the Sp1-3 Zinc Finger: N-Me-Ala3, N-Me-Arg10, beta-3-Asp15, beta-3-Lys19, beta3-Lys22, beta-3-Gln25 ; save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3484.174 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; KYXCPECPKXFXRSXHLSXH IXTHXNKKX ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 TYR 3 MAA 4 CYS 5 PRO 6 GLU 7 CYS 8 PRO 9 LYS 10 MMO 11 PHE 12 NLE 13 ARG 14 SER 15 B3D 16 HIS 17 LEU 18 SER 19 B3K 20 HIS 21 ILE 22 B3K 23 THR 24 HIS 25 B3Q 26 ASN 27 LYS 28 LYS 29 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_B3D _Saveframe_category polymer_residue _Mol_type PEPTIDE-LIKE _Name_common '3-AMINOPENTANEDIOIC ACID' _BMRB_code B3D _PDB_code B3D _Standard_residue_derivative . _Molecular_mass 147.129 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons OE1 OE1 O . 0 . ? CD CD C . 0 . ? OE2 OE2 O . 0 . ? CG CG C . 0 . ? CB CB C . 0 . ? N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? HE1 HE1 H . 0 . ? HG3 HG3 H . 0 . ? HG2 HG2 H . 0 . ? HB HB H . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA1 HA1 H . 0 . ? HA2 HA2 H . 0 . ? HXT HXT 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 OE1 CD ? ? SING OE1 HE1 ? ? DOUB CD OE2 ? ? SING CD CG ? ? SING CG CB ? ? SING CG HG3 ? ? SING CG HG2 ? ? SING CB N ? ? SING CB CA ? ? SING CB HB ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA HA1 ? ? SING CA HA2 ? ? SING C OXT ? ? DOUB C O ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_B3K _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common '(3S)-3,7-DIAMINOHEPTANOIC ACID' _BMRB_code B3K _PDB_code B3K _Standard_residue_derivative . _Molecular_mass 160.214 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? CF CF C . 0 . ? NZ NZ N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB HB H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HF1 HF1 H . 0 . ? HF2 HF2 H . 0 . ? HNZ1 HNZ1 H . 0 . ? HNZ2 HNZ2 H . 0 . ? HA1 HA1 H . 0 . ? HA2 HA2 H . 0 . ? HXT HXT 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 N CB ? ? SING N H ? ? SING N H2 ? ? SING CB CG ? ? SING CB CA ? ? SING CB HB ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE CF ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING CF NZ ? ? SING CF HF1 ? ? SING CF HF2 ? ? SING NZ HNZ1 ? ? SING NZ HNZ2 ? ? SING CA C ? ? SING CA HA1 ? ? SING CA HA2 ? ? SING C OXT ? ? DOUB C O ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_B3Q _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common '(3S)-3,6-diamino-6-oxohexanoic acid' _BMRB_code B3Q _PDB_code B3Q _Standard_residue_derivative . _Molecular_mass 160.171 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? HN HN H . 0 . ? HB HB H . 0 . ? HG HG H . 0 . ? HGA HGA H . 0 . ? HA HA H . 0 . ? HAA HAA H . 0 . ? HNA HNA H . 0 . ? CD CD C . 0 . ? OXT OXT O . 0 . ? CE CE C . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? HXT HXT H . 0 . ? NF2 NF2 N . 0 . ? OF1 OF1 O . 0 . ? H11 H11 H . 0 . ? H12 H12 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 N HN ? ? SING N HNA ? ? SING CB N ? ? SING CB CG ? ? SING CG HG ? ? SING CG HGA ? ? SING CG CD ? ? SING CA CB ? ? SING CA HA ? ? SING C CA ? ? SING C OXT ? ? DOUB O C ? ? SING HB CB ? ? SING HAA CA ? ? SING CD CE ? ? SING CD H8 ? ? SING CD H9 ? ? SING OXT HXT ? ? SING CE NF2 ? ? DOUB CE OF1 ? ? SING NF2 H11 ? ? SING NF2 H12 ? ? stop_ save_ save_chem_comp_MAA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-methyl-L-alanine _BMRB_code MAA _PDB_code MAA _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CM CM C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HM1 HM1 H . 0 . ? HM2 HM2 H . 0 . ? HM3 HM3 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT 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 N CM ? ? SING N CA ? ? SING N H ? ? SING CM HM1 ? ? SING CM HM2 ? ? SING CM HM3 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_MMO _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N~2~-methyl-L-arginine _BMRB_code MMO _PDB_code MMO _Standard_residue_derivative . _Molecular_mass 188.228 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? NE NE N . 0 . ? CZ CZ C . 0 . ? NH2 NH2 N . 0 . ? NH1 NH1 N . 0 . ? CN CN C . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HCB1 HCB1 H . 0 . ? HCB2 HCB2 H . 0 . ? HCG1 HCG1 H . 0 . ? HCG2 HCG2 H . 0 . ? HCD1 HCD1 H . 0 . ? HCD2 HCD2 H . 0 . ? HH21 HH21 H . 0 . ? HH22 HH22 H . 0 . ? HH11 HH11 H . 0 . ? HC1 HC1 H . 0 . ? HC2 HC2 H . 0 . ? HC3 HC3 H . 0 . ? OXT OXT O . 0 . ? HXT HXT H . 0 . ? HE HE 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 N CA ? ? SING N CN ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING CB CG ? ? SING CB HCB1 ? ? SING CB HCB2 ? ? SING CG CD ? ? SING CG HCG1 ? ? SING CG HCG2 ? ? SING CD NE ? ? SING CD HCD1 ? ? SING CD HCD2 ? ? SING NE CZ ? ? SING CZ NH2 ? ? DOUB CZ NH1 ? ? SING NH2 HH21 ? ? SING NH2 HH22 ? ? SING NH1 HH11 ? ? SING CN HC1 ? ? SING CN HC2 ? ? SING CN HC3 ? ? SING C OXT ? ? SING OXT HXT ? ? SING NE HE ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 N HN1 ? ? SING N HN2 ? ? stop_ save_ save_chem_comp_NLE _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common NORLEUCINE _BMRB_code NLE _PDB_code NLE _Standard_residue_derivative . _Molecular_mass 131.173 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 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 N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.2 mM NA DSS, 1.5 mM NA zinc chloride, 1.25 mM NA peptide, 9:1 H2O/D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 0.2 mM 'natural abundance' $entity_1 1.25 mM 'natural abundance' 'zinc chloride' 1.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY' _Sample_label $sample_1 save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 5 . mM pH 7.0 . pH pressure 1 . atm temperature 277 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 H 1 'methyl protons' ppm 0 internal direct . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D TOCSY' '2D COSY' '2D NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 2 2 TYR H H 9.011 0.00 1 2 2 2 TYR HA H 5.142 0.00 1 3 2 2 TYR HB2 H 2.600 0.00 2 4 2 2 TYR HB3 H 3.028 0.00 2 5 2 2 TYR HD1 H 7.019 0.00 3 6 2 2 TYR HD2 H 7.019 0.00 3 7 2 2 TYR HE1 H 6.879 0.00 3 8 2 2 TYR HE2 H 6.879 0.00 3 9 3 3 MAA HA H 5.425 0.00 1 10 3 3 MAA HB1 H 1.481 0.00 1 11 3 3 MAA HB2 H 1.481 0.00 1 12 3 3 MAA HB3 H 1.481 0.00 1 13 3 3 MAA HM1 H 3.403 0.00 1 14 3 3 MAA HM2 H 3.403 0.00 1 15 3 3 MAA HM3 H 3.403 0.00 1 16 4 4 CYS H H 8.644 0.00 1 17 4 4 CYS HA H 4.863 0.00 1 18 4 4 CYS HB2 H 2.867 0.00 2 19 4 4 CYS HB3 H 3.734 0.00 2 20 5 5 PRO HA H 4.599 0.00 1 21 5 5 PRO HB2 H 2.394 0.00 1 22 5 5 PRO HB3 H 2.394 0.00 1 23 5 5 PRO HG2 H 2.069 0.00 2 24 5 5 PRO HG3 H 2.155 0.00 2 25 5 5 PRO HD2 H 3.931 0.00 2 26 5 5 PRO HD3 H 4.503 0.00 2 27 6 6 GLU H H 9.683 0.00 1 28 6 6 GLU HA H 4.454 0.00 1 29 6 6 GLU HB2 H 0.603 0.00 2 30 6 6 GLU HB3 H 1.645 0.00 2 31 6 6 GLU HG2 H 1.833 0.00 2 32 6 6 GLU HG3 H 1.875 0.00 2 33 7 7 CYS H H 8.193 0.00 1 34 7 7 CYS HA H 5.166 0.00 1 35 7 7 CYS HB2 H 3.149 0.00 2 36 7 7 CYS HB3 H 3.470 0.00 2 37 8 8 PRO HA H 4.697 0.00 1 38 8 8 PRO HB2 H 2.022 0.00 2 39 8 8 PRO HB3 H 2.328 0.00 2 40 8 8 PRO HG2 H 1.978 0.00 1 41 8 8 PRO HG3 H 1.978 0.00 1 42 8 8 PRO HD2 H 3.644 0.00 2 43 8 8 PRO HD3 H 3.854 0.00 2 44 9 9 LYS H H 8.332 0.00 1 45 9 9 LYS HA H 4.415 0.00 1 46 9 9 LYS HB2 H 1.431 0.00 1 47 9 9 LYS HB3 H 1.431 0.00 1 48 9 9 LYS HG2 H 1.282 0.00 1 49 9 9 LYS HG3 H 1.282 0.00 1 50 9 9 LYS HD2 H 1.571 0.00 2 51 9 9 LYS HD3 H 1.644 0.00 2 52 9 9 LYS HE2 H 3.010 0.00 1 53 9 9 LYS HE3 H 3.010 0.00 1 54 10 10 MMO HA H 5.656 0.00 1 55 10 10 MMO HC1 H 2.914 0.00 1 56 10 10 MMO HC2 H 2.914 0.00 1 57 10 10 MMO HC3 H 2.914 0.00 1 58 10 10 MMO HCB1 H 1.810 0.00 2 59 10 10 MMO HCB2 H 1.568 0.00 2 60 10 10 MMO HCD1 H 3.066 0.00 2 61 10 10 MMO HCD2 H 3.066 0.00 2 62 10 10 MMO HCG1 H 1.512 0.00 2 63 10 10 MMO HCG2 H 1.332 0.00 2 64 11 11 PHE H H 8.717 0.00 1 65 11 11 PHE HA H 4.740 0.01 1 66 11 11 PHE HB2 H 2.597 0.00 2 67 11 11 PHE HB3 H 3.357 0.00 2 68 11 11 PHE HD1 H 7.059 0.00 3 69 11 11 PHE HD2 H 7.059 0.00 3 70 11 11 PHE HE1 H 6.753 0.00 3 71 11 11 PHE HE2 H 6.753 0.00 3 72 11 11 PHE HZ H 5.990 0.00 1 73 12 12 NLE HA H 4.341 0.00 1 74 12 12 NLE HB2 H 1.970 0.00 2 75 12 12 NLE HB3 H 2.019 0.00 2 76 12 12 NLE HD2 H 1.415 0.00 2 77 12 12 NLE HD3 H 1.415 0.00 2 78 12 12 NLE HE1 H 0.931 0.00 2 79 12 12 NLE HE2 H 0.931 0.00 1 80 12 12 NLE HE3 H 0.931 0.00 1 81 12 12 NLE HG2 H 1.522 0.00 1 82 12 12 NLE HG3 H 1.522 0.00 2 83 13 13 ARG H H 7.854 0.00 1 84 13 13 ARG HA H 4.947 0.00 1 85 13 13 ARG HB2 H 1.987 0.00 1 86 13 13 ARG HB3 H 1.987 0.00 1 87 13 13 ARG HG2 H 1.541 0.00 2 88 13 13 ARG HG3 H 1.647 0.00 2 89 13 13 ARG HD2 H 3.198 0.00 2 90 13 13 ARG HD3 H 3.198 0.00 2 91 13 13 ARG HE H 7.137 0.00 1 92 14 14 SER H H 8.610 0.00 1 93 14 14 SER HA H 3.535 0.00 1 94 14 14 SER HB2 H 3.416 0.00 2 95 14 14 SER HB3 H 3.416 0.00 2 96 15 15 B3D H H 8.451 0.00 1 97 15 15 B3D HA1 H 2.366 0.00 2 98 15 15 B3D HA2 H 2.447 0.00 2 99 15 15 B3D HB H 4.650 0.00 1 100 15 15 B3D HG2 H 2.362 0.00 2 101 15 15 B3D HG3 H 2.362 0.00 2 102 16 16 HIS H H 7.138 0.00 1 103 16 16 HIS HA H 4.345 0.00 1 104 16 16 HIS HB2 H 3.376 0.00 2 105 16 16 HIS HB3 H 3.431 0.00 2 106 16 16 HIS HD1 H 7.090 0.00 1 107 16 16 HIS HE1 H 6.932 0.00 1 108 17 17 LEU H H 7.684 0.00 1 109 17 17 LEU HA H 3.181 0.00 1 110 17 17 LEU HB2 H 2.108 0.00 2 111 17 17 LEU HB3 H 2.108 0.00 2 112 17 17 LEU HG H 1.499 0.00 1 113 17 17 LEU HD1 H 0.899 0.00 2 114 17 17 LEU HD2 H 1.129 0.00 2 115 18 18 SER H H 7.943 0.00 1 116 18 18 SER HA H 3.994 0.00 1 117 18 18 SER HB2 H 3.932 0.00 1 118 18 18 SER HB3 H 3.932 0.00 1 119 19 19 B3K H H 7.600 0.00 1 120 19 19 B3K HA1 H 2.365 0.00 2 121 19 19 B3K HA2 H 2.434 0.00 2 122 19 19 B3K HB H 4.103 0.00 1 123 19 19 B3K HD2 H 1.355 0.00 2 124 19 19 B3K HD3 H 1.355 0.00 2 125 19 19 B3K HE2 H 1.588 0.00 2 126 19 19 B3K HE3 H 1.588 0.00 2 127 19 19 B3K HF1 H 2.925 0.00 2 128 19 19 B3K HF2 H 2.925 0.00 2 129 19 19 B3K HG2 H 1.536 0.00 2 130 19 19 B3K HG3 H 1.536 0.00 2 131 20 20 HIS H H 8.176 0.00 1 132 20 20 HIS HA H 4.212 0.00 1 133 20 20 HIS HB2 H 2.709 0.00 2 134 20 20 HIS HB3 H 3.293 0.00 2 135 20 20 HIS HD2 H 7.159 0.00 1 136 20 20 HIS HE1 H 7.887 0.00 1 137 21 21 ILE H H 8.980 0.00 1 138 21 21 ILE HA H 3.425 0.00 1 139 21 21 ILE HB H 1.939 0.00 1 140 21 21 ILE HG12 H 1.390 0.00 2 141 21 21 ILE HG13 H 1.390 0.00 2 142 21 21 ILE HG2 H 0.974 0.00 1 143 21 21 ILE HD1 H 0.938 0.00 1 144 22 22 B3K H H 6.900 0.00 1 145 22 22 B3K HA1 H 2.359 0.00 2 146 22 22 B3K HA2 H 2.526 0.00 2 147 22 22 B3K HB H 3.987 0.00 1 148 22 22 B3K HD2 H 1.390 0.00 2 149 22 22 B3K HD3 H 1.390 0.00 2 150 22 22 B3K HE2 H 1.515 0.00 2 151 22 22 B3K HE3 H 1.515 0.00 2 152 22 22 B3K HF1 H 2.985 0.00 2 153 22 22 B3K HF2 H 2.985 0.00 2 154 22 22 B3K HG2 H 1.630 0.00 2 155 22 22 B3K HG3 H 1.630 0.00 2 156 23 23 THR H H 7.570 0.00 1 157 23 23 THR HA H 3.908 0.00 1 158 23 23 THR HB H 3.794 0.00 1 159 23 23 THR HG2 H 1.020 0.00 1 160 24 24 HIS H H 7.776 0.00 1 161 24 24 HIS HA H 4.776 0.00 1 162 24 24 HIS HB2 H 3.272 0.00 2 163 24 24 HIS HB3 H 3.357 0.00 2 164 24 24 HIS HD2 H 6.383 0.00 1 165 24 24 HIS HE1 H 7.900 0.00 1 166 25 25 B3Q H8 H 2.447 0.00 2 167 25 25 B3Q H9 H 2.322 0.00 2 168 25 25 B3Q H11 H 6.907 0.00 2 169 25 25 B3Q H12 H 7.663 0.00 2 170 25 25 B3Q HA H 2.545 0.00 2 171 25 25 B3Q HAA H 2.545 0.00 2 172 25 25 B3Q HB H 4.242 0.00 1 173 25 25 B3Q HG H 1.908 0.00 2 174 25 25 B3Q HGA H 1.725 0.00 2 175 25 25 B3Q HN H 7.496 0.00 1 176 26 26 ASN H H 8.519 0.00 1 177 26 26 ASN HA H 4.609 0.00 1 178 26 26 ASN HB2 H 2.764 0.00 2 179 26 26 ASN HB3 H 2.851 0.00 2 180 26 26 ASN HD21 H 7.015 0.00 2 181 26 26 ASN HD22 H 7.738 0.00 2 182 27 27 LYS H H 8.471 0.00 1 183 27 27 LYS HA H 4.319 0.00 1 184 27 27 LYS HB2 H 1.795 0.00 2 185 27 27 LYS HB3 H 1.898 0.00 2 186 27 27 LYS HG2 H 1.445 0.00 2 187 27 27 LYS HG3 H 1.445 0.00 2 188 27 27 LYS HD2 H 1.688 0.00 2 189 27 27 LYS HD3 H 1.688 0.00 2 190 27 27 LYS HE2 H 3.005 0.00 2 191 27 27 LYS HE3 H 3.005 0.00 2 192 28 28 LYS H H 8.434 0.00 1 193 28 28 LYS HA H 4.259 0.00 1 194 28 28 LYS HB2 H 1.804 0.00 2 195 28 28 LYS HB3 H 1.860 0.00 2 196 28 28 LYS HG2 H 1.459 0.00 2 197 28 28 LYS HG3 H 1.459 0.00 2 198 28 28 LYS HD2 H 1.690 0.00 2 199 28 28 LYS HD3 H 1.690 0.00 2 200 28 28 LYS HE2 H 3.008 0.00 2 201 28 28 LYS HE3 H 3.008 0.00 2 202 29 29 NH2 HN1 H 7.699 0.00 2 203 29 29 NH2 HN2 H 7.243 0.00 2 stop_ save_