data_30644 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone-modified variant of zinc finger 2 from the transcription factor Sp1 DNA binding domain: altered helix, loop, turn, and sheet ; _BMRB_accession_number 30644 _BMRB_flat_file_name bmr30644.str _Entry_type original _Submission_date 2019-07-19 _Accession_date 2019-07-19 _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 Rao S. R. . 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" 186 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-06-19 original BMRB . stop_ _Original_release_date 2019-09-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone-modified variant of zinc finger 2 from the transcription factor Sp1 DNA binding domain: altered helix, loop, turn, and sheet ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rao S. R. . 2 Horne W. S. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Transcription factor Sp1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZINC ION' $entity_ZN stop_ _System_molecular_weight . _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 3649.238 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; PFXCTWXGCGKXFTRSXELQ XHKXTHXGEKX ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 PHE 3 9KK 4 CYS 5 THR 6 TRP 7 AIB 8 GLY 9 CYS 10 GLY 11 LYS 12 MMO 13 PHE 14 THR 15 ARG 16 SER 17 B3D 18 GLU 19 LEU 20 GLN 21 HMR 22 HIS 23 LYS 24 HMR 25 THR 26 HIS 27 B3T 28 GLY 29 GLU 30 LYS 31 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_9KK _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'N-methyl norleucine' _BMRB_code 9KK _PDB_code 9KK _Standard_residue_derivative . _Molecular_mass 145.199 _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 . ? CE CE C . 0 . ? CD CD C . 0 . ? CG CG C . 0 . ? CB CB C . 0 . ? CA CA C . 0 . ? CM CM C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HE3 HE3 H . 0 . ? HE2 HE2 H . 0 . ? HE1 HE1 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HA HA H . 0 . ? HM1 HM1 H . 0 . ? HM3 HM3 H . 0 . ? HM2 HM2 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 DOUB O C ? ? SING C CA ? ? SING CD CG ? ? SING CD CE ? ? SING CB CA ? ? SING CB CG ? ? SING CA N ? ? SING N CM ? ? SING C OXT ? ? SING N H ? ? SING CE HE3 ? ? SING CE HE2 ? ? SING CE HE1 ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CA HA ? ? SING CM HM1 ? ? SING CM HM3 ? ? SING CM HM2 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_AIB _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'ALPHA-AMINOISOBUTYRIC ACID' _BMRB_code AIB _PDB_code AIB _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 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB1 CB1 C . 0 . ? CB2 CB2 C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HO2 HO2 H . 0 . ? HB11 HB11 H . 0 . ? HB12 HB12 H . 0 . ? HB13 HB13 H . 0 . ? HB21 HB21 H . 0 . ? HB22 HB22 H . 0 . ? HB23 HB23 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 H2 ? ? SING CA C ? ? SING CA CB1 ? ? SING CA CB2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HO2 ? ? SING CB1 HB11 ? ? SING CB1 HB12 ? ? SING CB1 HB13 ? ? SING CB2 HB21 ? ? SING CB2 HB22 ? ? SING CB2 HB23 ? ? stop_ save_ 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_B3T _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common '3-amino-2,3,5-trideoxy-D-threo-pentonic acid' _BMRB_code B3T _PDB_code B3T _Standard_residue_derivative . _Molecular_mass 133.146 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CG CG C . 0 . ? OD1 OD1 O . 0 . ? CD2 CD2 C . 0 . ? CB CB C . 0 . ? N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? HG HG H . 0 . ? HOD1 HOD1 H . 0 . ? H1D2 H1D2 H . 0 . ? H2D2 H2D2 H . 0 . ? H3D2 H3D2 H . 0 . ? HB HB H . 0 . ? HN HN H . 0 . ? HA HA H . 0 . ? HAA HAA H . 0 . ? HNA HNA H . 0 . ? OXT OXT O . 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 CG CD2 ? ? SING OD1 CG ? ? SING CD2 H1D2 ? ? SING CD2 H2D2 ? ? SING CD2 H3D2 ? ? SING CB CG ? ? SING CB N ? ? SING N HNA ? ? SING CA CB ? ? SING CA HA ? ? SING CA HAA ? ? SING C CA ? ? SING C OXT ? ? DOUB O C ? ? SING HG CG ? ? SING HOD1 OD1 ? ? SING HB CB ? ? SING HN N ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_HMR _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common BETA-HOMOARGININE _BMRB_code HMR _PDB_code HMR _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 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? NE NE N . 0 . ? CZ CZ C . 0 . ? NH1 NH1 N . 0 . ? NH2 NH2 N . 0 . ? C C C . 0 . ? O O O . 0 . ? CH2 CH2 C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA 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 . ? HE HE H . 0 . ? HH1 HH1 H . 0 . ? HH21 HH21 H . 0 . ? HH22 HH22 H . 0 . ? HC1 HC1 H . 0 . ? HC2 HC2 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 CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA CH2 ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD NE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING NE CZ ? ? SING NE HE ? ? DOUB CZ NH1 ? ? SING CZ NH2 ? ? SING NH1 HH1 ? ? SING NH2 HH21 ? ? SING NH2 HH22 ? ? DOUB C O ? ? SING C CH2 ? ? SING C OXT ? ? SING CH2 HC1 ? ? SING CH2 HC2 ? ? 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_ ############# # 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 ; 1.2 mM zinc finger 2 from transcription factor Sp1 DNA-binding domain, fully modified variant, 10 mM [U-2H] TRIS, 0.05 mM DSS, 1.8 mM zinc chloride, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM 'natural abundance' TRIS 10 mM [U-2H] DSS 0.05 mM 'natural abundance' 'zinc chloride' 1.8 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing 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 ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure calculation' 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_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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' 10 . mM pH 6 . pH* pressure 1 . atm temperature 298 . 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 0.000 internal direct . . . 1.0 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 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-1H 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 1 1 PRO HA H 4.377 0.000 1 2 1 1 PRO HB2 H 2.327 0.000 2 3 1 1 PRO HB3 H 1.758 0.002 2 4 1 1 PRO HG2 H 1.986 0.004 2 5 1 1 PRO HG3 H 1.904 0.000 2 6 1 1 PRO HD2 H 3.322 0.001 1 7 1 1 PRO HD3 H 3.322 0.001 1 8 2 2 PHE H H 9.405 0.003 1 9 2 2 PHE HA H 5.055 0.001 1 10 2 2 PHE HB2 H 3.147 0.002 2 11 2 2 PHE HB3 H 2.617 0.002 2 12 2 2 PHE HD1 H 7.186 0.002 1 13 2 2 PHE HD2 H 7.186 0.002 1 14 2 2 PHE HE1 H 7.489 0.001 1 15 2 2 PHE HE2 H 7.489 0.001 1 16 2 2 PHE HZ H 7.434 0.001 1 17 3 3 9KK HA H 5.434 0.002 1 18 3 3 9KK HB2 H 1.522 0.004 2 19 3 3 9KK HB3 H 1.926 0.002 2 20 3 3 9KK QD H 1.242 0.004 1 21 3 3 9KK QE H 0.820 0.001 1 22 3 3 9KK QG H 1.074 0.006 1 23 3 3 9KK QM H 3.481 0.002 1 24 4 4 CYS H H 9.091 0.002 1 25 4 4 CYS HA H 4.557 0.001 1 26 4 4 CYS HB2 H 3.445 0.001 2 27 4 4 CYS HB3 H 2.917 0.000 2 28 5 5 THR HA H 4.516 0.002 1 29 5 5 THR HB H 4.685 0.000 1 30 5 5 THR HG2 H 1.300 0.001 1 31 6 6 TRP H H 8.707 0.000 1 32 6 6 TRP HA H 3.992 0.001 1 33 6 6 TRP HB2 H 2.728 0.002 2 34 6 6 TRP HB3 H 2.535 0.001 2 35 6 6 TRP HD1 H 6.864 0.000 1 36 6 6 TRP HE1 H 10.113 0.000 1 37 6 6 TRP HE3 H 7.395 0.000 1 38 6 6 TRP HZ2 H 7.484 0.000 1 39 6 6 TRP HZ3 H 7.069 0.000 1 40 6 6 TRP HH2 H 7.162 0.001 1 41 7 7 AIB H H 8.323 0.001 1 42 7 7 AIB QB1 H 1.201 0.000 2 43 7 7 AIB QB2 H 1.376 0.000 2 44 8 8 GLY H H 8.085 0.002 1 45 8 8 GLY HA2 H 4.014 0.004 2 46 8 8 GLY HA3 H 3.748 0.000 2 47 9 9 CYS H H 8.096 0.000 1 48 9 9 CYS HA H 4.417 0.001 1 49 9 9 CYS HB2 H 3.306 0.001 2 50 9 9 CYS HB3 H 3.197 0.002 2 51 10 10 GLY H H 8.214 0.001 1 52 10 10 GLY HA2 H 4.028 0.001 2 53 10 10 GLY HA3 H 3.859 0.001 2 54 11 11 LYS H H 7.983 0.000 1 55 11 11 LYS HA H 4.440 0.002 1 56 11 11 LYS HB2 H 1.473 0.000 1 57 11 11 LYS HB3 H 1.473 0.000 1 58 11 11 LYS HG2 H 1.736 0.001 1 59 11 11 LYS HG3 H 1.736 0.001 1 60 11 11 LYS HD2 H 1.611 0.002 1 61 11 11 LYS HD3 H 1.611 0.002 1 62 11 11 LYS HE2 H 3.080 0.001 1 63 11 11 LYS HE3 H 3.080 0.001 1 64 12 12 MMO HA H 5.736 0.001 1 65 12 12 MMO HC1 H 2.933 0.000 1 66 12 12 MMO HCB1 H 1.472 0.006 2 67 12 12 MMO HCB2 H 1.816 0.005 2 68 12 12 MMO HCD1 H 3.028 0.002 1 69 12 12 MMO HCG1 H 1.273 0.003 1 70 13 13 PHE H H 8.834 0.000 1 71 13 13 PHE HA H 4.798 0.002 1 72 13 13 PHE HB2 H 3.428 0.000 2 73 13 13 PHE HB3 H 2.542 0.003 2 74 13 13 PHE HD1 H 7.135 0.001 1 75 13 13 PHE HD2 H 7.135 0.001 1 76 13 13 PHE HE1 H 6.833 0.000 1 77 13 13 PHE HE2 H 6.833 0.000 1 78 13 13 PHE HZ H 6.129 0.000 1 79 14 14 THR H H 9.255 0.001 1 80 14 14 THR HA H 4.229 0.001 1 81 14 14 THR HB H 4.418 0.002 1 82 14 14 THR HG2 H 1.359 0.000 1 83 15 15 ARG H H 7.921 0.002 1 84 15 15 ARG HA H 4.888 0.001 1 85 15 15 ARG HB2 H 2.042 0.001 2 86 15 15 ARG HB3 H 1.935 0.001 2 87 15 15 ARG HG2 H 1.757 0.006 1 88 15 15 ARG HG3 H 1.757 0.006 1 89 15 15 ARG HD2 H 3.380 0.005 2 90 15 15 ARG HD3 H 3.306 0.007 2 91 16 16 SER H H 8.203 0.000 1 92 16 16 SER HA H 3.512 0.000 1 93 16 16 SER HB2 H 3.189 0.001 2 94 16 16 SER HB3 H 2.821 0.001 2 95 17 17 B3D H H 8.144 0.001 1 96 17 17 B3D HA1 H 2.295 0.000 2 97 17 17 B3D HA2 H 2.329 0.001 2 98 17 17 B3D HB H 4.503 0.002 1 99 17 17 B3D HG2 H 2.359 0.001 2 100 17 17 B3D HG3 H 2.414 0.001 2 101 18 18 GLU H H 7.377 0.001 1 102 18 18 GLU HA H 3.844 0.002 1 103 18 18 GLU HB2 H 2.317 0.002 2 104 18 18 GLU HB3 H 2.173 0.003 2 105 18 18 GLU HG2 H 2.536 0.003 2 106 18 18 GLU HG3 H 2.455 0.006 2 107 19 19 LEU H H 7.364 0.002 1 108 19 19 LEU HA H 3.157 0.002 1 109 19 19 LEU HB2 H 2.266 0.002 2 110 19 19 LEU HB3 H 1.226 0.003 2 111 19 19 LEU HG H 1.438 0.000 1 112 19 19 LEU HD1 H 0.947 0.002 2 113 19 19 LEU HD2 H 0.982 0.001 2 114 20 20 GLN H H 7.945 0.000 1 115 20 20 GLN HA H 3.884 0.001 1 116 20 20 GLN HB2 H 2.135 0.003 2 117 20 20 GLN HB3 H 2.081 0.004 2 118 20 20 GLN HG2 H 2.499 0.002 1 119 20 20 GLN HG3 H 2.499 0.002 1 120 20 20 GLN HE21 H 6.947 0.000 2 121 20 20 GLN HE22 H 7.229 0.000 2 122 21 21 HMR H H 7.813 0.001 1 123 21 21 HMR HA H 4.064 0.003 1 124 21 21 HMR HB2 H 1.498 0.000 1 125 21 21 HMR HC1 H 2.334 0.000 1 126 21 21 HMR HD2 H 3.074 0.000 1 127 21 21 HMR HG2 H 1.549 0.001 1 128 22 22 HIS H H 8.259 0.000 1 129 22 22 HIS HA H 4.149 0.001 1 130 22 22 HIS HB2 H 3.216 0.000 2 131 22 22 HIS HB3 H 2.737 0.001 2 132 22 22 HIS HD2 H 7.036 0.000 1 133 22 22 HIS HE1 H 7.905 0.000 1 134 23 23 LYS H H 8.608 0.000 1 135 23 23 LYS HA H 3.407 0.002 1 136 23 23 LYS HB2 H 1.921 0.001 1 137 23 23 LYS HB3 H 1.921 0.001 1 138 23 23 LYS HG2 H 1.577 0.000 1 139 23 23 LYS HG3 H 1.577 0.000 1 140 23 23 LYS HD2 H 1.847 0.004 2 141 23 23 LYS HD3 H 1.772 0.004 2 142 23 23 LYS HE2 H 3.168 0.004 1 143 23 23 LYS HE3 H 3.168 0.004 1 144 24 24 HMR H H 6.835 0.001 1 145 24 24 HMR HA H 4.104 0.003 1 146 24 24 HMR HB2 H 1.572 0.000 2 147 24 24 HMR HB3 H 1.622 0.000 2 148 24 24 HMR HC1 H 2.317 0.003 2 149 24 24 HMR HC2 H 2.433 0.001 2 150 24 24 HMR HD2 H 3.122 0.000 1 151 24 24 HMR HG2 H 1.685 0.000 1 152 25 25 THR H H 7.462 0.000 1 153 25 25 THR HA H 3.743 0.001 1 154 25 25 THR HB H 3.550 0.002 1 155 25 25 THR HG2 H 0.829 0.000 1 156 26 26 HIS H H 7.156 0.000 1 157 26 26 HIS HA H 4.266 0.001 1 158 26 26 HIS HB2 H 2.255 0.001 2 159 26 26 HIS HB3 H 1.063 0.001 2 160 26 26 HIS HD2 H 6.142 0.000 1 161 26 26 HIS HE1 H 7.980 0.000 1 162 27 27 B3T H1D2 H 1.022 0.000 1 163 27 27 B3T HA H 2.475 0.000 2 164 27 27 B3T HAA H 2.582 0.002 2 165 27 27 B3T HB H 4.069 0.001 1 166 27 27 B3T HG H 3.881 0.002 1 167 27 27 B3T HN H 7.168 0.000 1 168 28 28 GLY H H 8.062 0.000 1 169 28 28 GLY HA2 H 3.978 0.002 2 170 28 28 GLY HA3 H 3.739 0.001 2 171 29 29 GLU H H 8.354 0.000 1 172 29 29 GLU HA H 4.255 0.001 1 173 29 29 GLU HB2 H 2.075 0.001 2 174 29 29 GLU HB3 H 1.998 0.001 2 175 29 29 GLU HG2 H 2.305 0.000 2 176 29 29 GLU HG3 H 2.258 0.000 2 177 30 30 LYS H H 8.338 0.000 1 178 30 30 LYS HA H 4.284 0.001 1 179 30 30 LYS HB2 H 1.882 0.004 2 180 30 30 LYS HB3 H 1.802 0.002 2 181 30 30 LYS HG2 H 1.446 0.000 1 182 30 30 LYS HG3 H 1.446 0.000 1 183 30 30 LYS HD2 H 1.700 0.001 2 184 30 30 LYS HD3 H 1.499 0.001 2 185 30 30 LYS HE2 H 3.018 0.001 1 186 30 30 LYS HE3 H 3.018 0.001 1 stop_ save_