data_7232 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Trans-(4-aminomethyl)phenylazobenzoic acid-aPP bound to DPC micelles ; _BMRB_accession_number 7232 _BMRB_flat_file_name bmr7232.str _Entry_type original _Submission_date 2006-07-14 _Accession_date 2006-07-26 _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 Jurt S. . . 2 Aemissegger A. . . 3 Guentert P. . . 4 Zerbe O. . . 5 Hilvert D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 219 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-10-19 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 7233 'The same peptide containing cis instead of trans-4-aminomethylphenylazobenzoic acid' stop_ _Original_release_date 2006-10-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Photoswitchable Miniprotein based on the Sequence of Avian Pancreatic Polypeptide ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16933352 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jurt S. . . 2 Aemissegger A. . . 3 Guentert P. . . 4 Zerbe O. . . 5 Hilvert D. . . stop_ _Journal_abbreviation 'Angew Chem. Int. Ed. Engl.' _Journal_volume 45 _Journal_issue 38 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6297 _Page_last 6300 _Year 2006 _Details . loop_ _Keyword photoswitch 'pp folding' stop_ save_ ################################## # Molecular system description # ################################## save_system_Pancreatic_hormone _Saveframe_category molecular_system _Mol_system_name 'Pancreatic hormone' _Abbreviation_common 'Pancreatic hormone' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Pancreatic hormone, 1' $Pancreatic_hormone_1 'Pancreatic hormone, 2' $Pancreatic_hormone_2 '(3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC ACID' $EAB stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Pancreatic_hormone_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Pancreatic hormone, 1' _Abbreviation_common 'Pancreatic hormone, 1' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 9 _Mol_residue_sequence GPSQPTYPG loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 SER 4 GLN 5 PRO 6 THR 7 TYR 8 PRO 9 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Pancreatic_hormone_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Pancreatic hormone, 2' _Abbreviation_common 'Pancreatic hormone, 2' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 25 _Mol_residue_sequence ; PVEDLIRFYNDLQQYLNVVT RHRYX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 11 PRO 2 12 VAL 3 13 GLU 4 14 ASP 5 15 LEU 6 16 ILE 7 17 ARG 8 18 PHE 9 19 TYR 10 20 ASN 11 21 ASP 12 22 LEU 13 23 GLN 14 24 GLN 15 25 TYR 16 26 LEU 17 27 ASN 18 28 VAL 19 29 VAL 20 30 THR 21 31 ARG 22 32 HIS 23 33 ARG 24 34 TYR 25 35 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 16:42:51 2011 ; 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_EAB _Saveframe_category ligand _Mol_type non-polymer _Name_common "EAB ((3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC ACID)" _BMRB_code . _PDB_code EAB _Molecular_mass 269.299 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 16:45:54 2011 ; 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 . ? CG2 CG2 C . 0 . ? CD2 CD2 C . 0 . ? CE CE C . 0 . ? CD1 CD1 C . 0 . ? CG1 CG1 C . 0 . ? NG NG N . 0 . ? NI NI N . 0 . ? CI CI C . 0 . ? CJ2 CJ2 C . 0 . ? CK2 CK2 C . 0 . ? CL CL C . 0 . ? CK1 CK1 C . 0 . ? CJ1 CJ1 C . 0 . ? CM CM C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HA2 HA2 H . 0 . ? HA3 HA3 H . 0 . ? HG2 HG2 H . 0 . ? HD2 HD2 H . 0 . ? HE HE H . 0 . ? HG1 HG1 H . 0 . ? HJ2 HJ2 H . 0 . ? HK2 HK2 H . 0 . ? HL HL H . 0 . ? HJ1 HJ1 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 SING N CA ? ? SING N HN1 ? ? SING N HN2 ? ? SING CA CB ? ? SING CA HA2 ? ? SING CA HA3 ? ? DOUB CB CG2 ? ? SING CB CG1 ? ? SING CG2 CD2 ? ? SING CG2 HG2 ? ? DOUB CD2 CE ? ? SING CD2 HD2 ? ? SING CE CD1 ? ? SING CE HE ? ? DOUB CD1 CG1 ? ? SING CD1 NG ? ? SING CG1 HG1 ? ? DOUB NG NI ? ? SING NI CI ? ? SING CI CJ2 ? ? DOUB CI CJ1 ? ? DOUB CJ2 CK2 ? ? SING CJ2 HJ2 ? ? SING CK2 CL ? ? SING CK2 HK2 ? ? DOUB CL CK1 ? ? SING CL HL ? ? SING CK1 CJ1 ? ? SING CK1 CM ? ? SING CJ1 HJ1 ? ? SING CM C ? ? SING CM HM3 ? ? SING CM HM2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? 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 $Pancreatic_hormone_1 . . . . . . $Pancreatic_hormone_2 . . . . . . 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 $Pancreatic_hormone_1 'chemical synthesis' . . . . . $Pancreatic_hormone_2 '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 $Pancreatic_hormone_1 2 mM . $Pancreatic_hormone_2 2 mM . $EAB 2 mM . DPC 300 mM . 'MES buffer' 50 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.2.2 loop_ _Task refinement 'structure solution' stop_ _Details 'Guentert, P. et al.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50.0 . mM pH 6.0 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label water H 1 protons ppm 4.63 internal direct . . . 1.0 $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Pancreatic hormone, 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 PRO HA H 4.452 0.020 1 2 . 2 PRO HB2 H 2.279 0.020 1 3 . 2 PRO HB3 H 2.279 0.020 1 4 . 2 PRO HG2 H 1.927 0.020 1 5 . 2 PRO HG3 H 1.927 0.020 1 6 . 2 PRO HD2 H 3.483 0.020 2 7 . 2 PRO HD3 H 3.556 0.020 2 8 . 3 SER H H 8.409 0.020 1 9 . 3 SER HA H 4.631 0.020 1 10 . 3 SER HB2 H 3.798 0.020 2 11 . 3 SER HB3 H 4.380 0.020 2 12 . 4 GLN H H 8.209 0.020 1 13 . 4 GLN HA H 4.637 0.020 1 14 . 4 GLN HB2 H 1.870 0.020 1 15 . 4 GLN HB3 H 1.870 0.020 1 16 . 4 GLN HG2 H 2.013 0.020 2 17 . 4 GLN HG3 H 2.298 0.020 2 18 . 5 PRO HA H 4.383 0.020 1 19 . 5 PRO HB2 H 1.706 0.020 2 20 . 5 PRO HB3 H 2.165 0.020 2 21 . 5 PRO HG2 H 1.929 0.020 1 22 . 5 PRO HG3 H 1.929 0.020 1 23 . 5 PRO HD2 H 3.592 0.020 2 24 . 5 PRO HD3 H 3.711 0.020 2 25 . 6 THR H H 8.095 0.020 1 26 . 6 THR HA H 4.095 0.020 1 27 . 6 THR HB H 3.936 0.020 1 28 . 6 THR HG2 H 0.998 0.020 1 29 . 7 TYR H H 7.971 0.020 1 30 . 7 TYR HA H 4.673 0.020 1 31 . 7 TYR HB2 H 2.525 0.020 2 32 . 7 TYR HB3 H 2.671 0.020 2 33 . 7 TYR HD1 H 6.877 0.020 1 34 . 7 TYR HE1 H 6.640 0.020 1 35 . 7 TYR HE2 H 6.640 0.020 1 36 . 7 TYR HD2 H 6.877 0.020 1 37 . 8 PRO HA H 4.316 0.020 1 38 . 8 PRO HB2 H 2.164 0.020 1 39 . 8 PRO HB3 H 2.164 0.020 1 40 . 8 PRO HG2 H 1.861 0.020 1 41 . 8 PRO HG3 H 1.861 0.020 1 42 . 8 PRO HD2 H 3.354 0.020 2 43 . 8 PRO HD3 H 3.654 0.020 2 44 . 9 GLY H H 8.125 0.020 1 45 . 9 GLY HA2 H 3.903 0.020 1 46 . 9 GLY HA3 H 3.903 0.020 1 stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Pancreatic hormone, 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 . 1 PRO HA H 4.741 0.020 1 2 . 1 PRO HB2 H 2.148 0.020 2 3 . 1 PRO HB3 H 2.222 0.020 2 4 . 1 PRO HG2 H 1.962 0.020 2 5 . 1 PRO HG3 H 2.017 0.020 2 6 . 1 PRO HD2 H 3.473 0.020 2 7 . 1 PRO HD3 H 3.748 0.020 2 8 . 2 VAL H H 8.428 0.020 1 9 . 2 VAL HA H 3.548 0.020 1 10 . 2 VAL HB H 2.015 0.020 1 11 . 2 VAL HG1 H 0.862 0.020 2 12 . 2 VAL HG2 H 0.929 0.020 2 13 . 3 GLU H H 8.972 0.020 1 14 . 3 GLU HA H 3.965 0.020 1 15 . 3 GLU HB2 H 1.969 0.020 1 16 . 3 GLU HB3 H 1.969 0.020 1 17 . 3 GLU HG2 H 2.291 0.020 1 18 . 3 GLU HG3 H 2.291 0.020 1 19 . 4 ASP H H 7.709 0.020 1 20 . 4 ASP HA H 4.402 0.020 1 21 . 4 ASP HB2 H 2.480 0.020 2 22 . 4 ASP HB3 H 2.698 0.020 2 23 . 5 LEU H H 7.778 0.020 1 24 . 5 LEU HA H 4.074 0.020 1 25 . 5 LEU HB2 H 1.714 0.020 2 26 . 5 LEU HB3 H 1.895 0.020 2 27 . 5 LEU HG H 1.530 0.020 1 28 . 5 LEU HD1 H 0.788 0.020 1 29 . 5 LEU HD2 H 0.788 0.020 1 30 . 6 ILE H H 8.121 0.020 1 31 . 6 ILE HA H 3.675 0.020 1 32 . 6 ILE HB H 1.862 0.020 1 33 . 6 ILE HG2 H 0.931 0.020 1 34 . 6 ILE HG12 H 1.047 0.020 2 35 . 6 ILE HG13 H 1.686 0.020 2 36 . 6 ILE HD1 H 0.785 0.020 1 37 . 7 ARG H H 7.631 0.020 1 38 . 7 ARG HA H 4.077 0.020 1 39 . 7 ARG HB2 H 1.893 0.020 1 40 . 7 ARG HB3 H 1.893 0.020 1 41 . 7 ARG HG2 H 1.537 0.020 2 42 . 7 ARG HG3 H 1.682 0.020 2 43 . 7 ARG HD2 H 3.136 0.020 2 44 . 7 ARG HD3 H 3.201 0.020 2 45 . 7 ARG HE H 7.401 0.020 1 46 . 8 PHE H H 8.124 0.020 1 47 . 8 PHE HA H 4.476 0.020 1 48 . 8 PHE HB2 H 3.235 0.020 1 49 . 8 PHE HB3 H 3.235 0.020 1 50 . 8 PHE HD1 H 7.175 0.020 1 51 . 8 PHE HE1 H 7.152 0.020 1 52 . 8 PHE HZ H 7.100 0.020 1 53 . 8 PHE HE2 H 7.152 0.020 1 54 . 8 PHE HD2 H 7.175 0.020 1 55 . 9 TYR H H 8.497 0.020 1 56 . 9 TYR HA H 3.970 0.020 1 57 . 9 TYR HB2 H 3.077 0.020 2 58 . 9 TYR HB3 H 3.248 0.020 2 59 . 9 TYR HD1 H 6.944 0.020 1 60 . 9 TYR HE1 H 6.690 0.020 1 61 . 9 TYR HE2 H 6.690 0.020 1 62 . 9 TYR HD2 H 6.944 0.020 1 63 . 10 ASN H H 8.526 0.020 1 64 . 10 ASN HA H 4.272 0.020 1 65 . 10 ASN HB2 H 2.750 0.020 2 66 . 10 ASN HB3 H 2.906 0.020 2 67 . 10 ASN HD21 H 6.917 0.020 2 68 . 10 ASN HD22 H 7.419 0.020 2 69 . 11 ASP H H 8.343 0.020 1 70 . 11 ASP HA H 4.402 0.020 1 71 . 11 ASP HB2 H 2.594 0.020 2 72 . 11 ASP HB3 H 3.048 0.020 2 73 . 12 LEU H H 8.200 0.020 1 74 . 12 LEU HA H 3.994 0.020 1 75 . 12 LEU HB2 H 1.587 0.020 1 76 . 12 LEU HB3 H 1.587 0.020 1 77 . 12 LEU HG H 1.541 0.020 1 78 . 12 LEU HD1 H 0.772 0.020 1 79 . 12 LEU HD2 H 0.772 0.020 1 80 . 13 GLN H H 8.120 0.020 1 81 . 13 GLN HA H 3.705 0.020 1 82 . 13 GLN HB2 H 1.939 0.020 1 83 . 13 GLN HB3 H 1.939 0.020 1 84 . 13 GLN HG2 H 2.023 0.020 2 85 . 13 GLN HG3 H 2.173 0.020 2 86 . 13 GLN HE21 H 6.545 0.020 2 87 . 13 GLN HE22 H 6.586 0.020 2 88 . 14 GLN H H 7.775 0.020 1 89 . 14 GLN HA H 4.011 0.020 1 90 . 14 GLN HB2 H 1.956 0.020 2 91 . 14 GLN HB3 H 2.021 0.020 2 92 . 14 GLN HG2 H 2.238 0.020 1 93 . 14 GLN HG3 H 2.238 0.020 1 94 . 14 GLN HE21 H 6.720 0.020 2 95 . 14 GLN HE22 H 7.285 0.020 2 96 . 15 TYR H H 7.887 0.020 1 97 . 15 TYR HA H 4.318 0.020 1 98 . 15 TYR HB2 H 2.977 0.020 2 99 . 15 TYR HB3 H 3.034 0.020 2 100 . 15 TYR HD1 H 6.985 0.020 1 101 . 15 TYR HE1 H 6.707 0.020 1 102 . 15 TYR HE2 H 6.707 0.020 1 103 . 15 TYR HD2 H 6.985 0.020 1 104 . 16 LEU H H 8.297 0.020 1 105 . 16 LEU HA H 4.001 0.020 1 106 . 16 LEU HB2 H 1.761 0.020 2 107 . 16 LEU HB3 H 1.799 0.020 2 108 . 16 LEU HG H 1.547 0.020 1 109 . 16 LEU HD1 H 0.829 0.020 1 110 . 16 LEU HD2 H 0.829 0.020 1 111 . 17 ASN H H 8.000 0.020 1 112 . 17 ASN HA H 4.437 0.020 1 113 . 17 ASN HB2 H 2.740 0.020 2 114 . 17 ASN HB3 H 2.859 0.020 2 115 . 17 ASN HD21 H 6.847 0.020 2 116 . 17 ASN HD22 H 7.505 0.020 2 117 . 18 VAL H H 7.622 0.020 1 118 . 18 VAL HA H 3.775 0.020 1 119 . 18 VAL HB H 2.249 0.020 1 120 . 18 VAL HG1 H 0.930 0.020 2 121 . 18 VAL HG2 H 1.061 0.020 2 122 . 19 VAL H H 7.818 0.020 1 123 . 19 VAL HA H 3.854 0.020 1 124 . 19 VAL HB H 2.161 0.020 1 125 . 19 VAL HG1 H 0.889 0.020 2 126 . 19 VAL HG2 H 0.946 0.020 2 127 . 20 THR H H 7.953 0.020 1 128 . 20 THR HA H 4.153 0.020 1 129 . 20 THR HB H 4.328 0.020 1 130 . 20 THR HG2 H 1.242 0.020 1 131 . 21 ARG H H 7.850 0.020 1 132 . 21 ARG HA H 4.110 0.020 1 133 . 21 ARG HB2 H 1.806 0.020 1 134 . 21 ARG HB3 H 1.806 0.020 1 135 . 21 ARG HG2 H 1.570 0.020 1 136 . 21 ARG HG3 H 1.570 0.020 1 137 . 21 ARG HD2 H 3.118 0.020 1 138 . 21 ARG HD3 H 3.118 0.020 1 139 . 21 ARG HE H 7.206 0.020 1 140 . 22 HIS H H 8.078 0.020 1 141 . 22 HIS HA H 4.434 0.020 1 142 . 22 HIS HB2 H 3.143 0.020 2 143 . 22 HIS HB3 H 3.236 0.020 2 144 . 22 HIS HD2 H 7.150 0.020 1 145 . 23 ARG H H 7.951 0.020 1 146 . 23 ARG HA H 4.116 0.020 1 147 . 23 ARG HB2 H 1.612 0.020 1 148 . 23 ARG HB3 H 1.612 0.020 1 149 . 23 ARG HG2 H 1.331 0.020 2 150 . 23 ARG HG3 H 1.428 0.020 2 151 . 23 ARG HD2 H 3.033 0.020 1 152 . 23 ARG HD3 H 3.033 0.020 1 153 . 23 ARG HE H 7.306 0.020 1 154 . 24 TYR H H 8.004 0.020 1 155 . 24 TYR HA H 4.488 0.020 1 156 . 24 TYR HB2 H 2.792 0.020 2 157 . 24 TYR HB3 H 3.072 0.020 2 158 . 24 TYR HD1 H 7.089 0.020 1 159 . 24 TYR HE1 H 6.756 0.020 1 160 . 24 TYR HE2 H 6.756 0.020 1 161 . 24 TYR HD2 H 7.089 0.020 1 stop_ save_ save_chemical_shift_set_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name '(3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC ACID' _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 EAB HN1 H 8.281 0.020 1 2 . 1 EAB HA2 H 4.405 0.020 2 3 . 1 EAB HA3 H 4.430 0.020 2 4 . 1 EAB HG2 H 7.474 0.020 1 5 . 1 EAB HD2 H 7.393 0.020 1 6 . 1 EAB HE H 7.631 0.020 1 7 . 1 EAB HG1 H 7.819 0.020 1 8 . 1 EAB HK2 H 7.657 0.020 1 9 . 1 EAB HL H 7.360 0.020 1 10 . 1 EAB HJ1 H 7.768 0.020 1 11 . 1 EAB HM2 H 3.829 0.020 2 12 . 1 EAB HM3 H 3.829 0.020 2 stop_ save_