data_5405 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; STRUCTURE OF SYNTHETIC 26-MER PEPTIDE CONTAINING 145-169 SHEEP PRION PROTEIN SEGMENT AND C-TERMINAL CYSTEINE IN TFE SOLUTION ; _BMRB_accession_number 5405 _BMRB_flat_file_name bmr5405.str _Entry_type original _Submission_date 2002-06-25 _Accession_date 2002-06-25 _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 Megy Simon . . 2 Bertho Gildas . . 3 Coadou Gael . . 4 Kozin Sergey A. . 5 Debey Pascale . . 6 'Hui Bon Hoa' Gaston . . 7 Girault Jean-Pierre . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 191 "coupling constants" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-06-27 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4650 'Same protein in H2O/D2O solution.' stop_ _Original_release_date 2002-06-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural duality of a peptide fragment from sheep prion protein spanning helix 1 and beta-strand 2: a potential nucleation site for conformational transition to PrPSc ; _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 Megy Simon . . 2 Bertho Gildas . . 3 Coadou Gael . . 4 Kozin Sergey A. . 5 Debey Pascale . . 6 'Hui Bon Hoa' Gaston . . 7 Girault Jean-Pierre . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'beta hairpin' helix peptide prion 'solution structure' TFE stop_ save_ ################################## # Molecular system description # ################################## save_system_PrP _Saveframe_category molecular_system _Mol_system_name 'peptide n3' _Abbreviation_common n3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'peptide n3' $PrP stop_ _System_molecular_weight . _System_physical_state 'molten globule' _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PrP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Major Prion Protein' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; GNDYEDRYYRENMYRYPNQV YYRPVC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 145 GLY 2 146 ASN 3 147 ASP 4 148 TYR 5 149 GLU 6 150 ASP 7 151 ARG 8 152 TYR 9 153 TYR 10 154 ARG 11 155 GLU 12 156 ASN 13 157 MET 14 158 TYR 15 159 ARG 16 160 TYR 17 161 PRO 18 162 ASN 19 163 GLN 20 164 VAL 21 165 TYR 22 166 TYR 23 167 ARG 24 168 PRO 25 169 VAL 26 . CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15394 "rpp mutation S173N" 96.15 138 100.00 100.00 3.26e-08 BMRB 15399 "rpp I214V" 96.15 138 100.00 100.00 2.47e-08 BMRB 16328 prion_protein 96.15 145 100.00 100.00 2.44e-08 BMRB 16616 prion 96.15 145 100.00 100.00 2.27e-08 BMRB 4650 PrP 100.00 26 100.00 100.00 2.19e-08 BMRB 6083 SheepPrP(135-155) 53.85 21 100.00 100.00 9.12e+00 BMRB 6377 prion_protein 96.15 113 100.00 100.00 5.58e-08 BMRB 6381 ovPrP_H168 96.15 113 100.00 100.00 4.84e-08 BMRB 6383 eprp 96.15 113 100.00 100.00 5.25e-08 BMRB 6403 Ovine_Prion_Protein_Variant_R168 96.15 113 100.00 100.00 5.47e-08 BMRB 6953 entity 96.15 138 100.00 100.00 2.49e-08 BMRB 7142 "prion protein" 96.15 138 100.00 100.00 2.49e-08 PDB 1G04 "Solution Structure Of Synthetic 26-Mer Peptide Containing 145-169 Sheep Prion Protein Segment And C-Terminal Cysteine" 100.00 26 100.00 100.00 2.19e-08 PDB 1M25 "Structure Of Synthetic 26-Mer Peptide Containing 145-169 Sheep Prion Protein Segment And C-Terminal Cysteine In Tfe Solution" 100.00 26 100.00 100.00 2.19e-08 PDB 1TPX "Ovine Recombinant Prp(114-234), Arq Variant In Complex With The Fab Of The Vrq14 Antibody" 96.15 121 100.00 100.00 3.36e-08 PDB 1TQB "Ovine Recombinant Prp(114-234), Vrq Variant In Complex With The Fab Of The Vrq14 Antibody" 96.15 102 100.00 100.00 5.67e-08 PDB 1TQC "Ovine Recombinant Prp(114-234), Arr Variant In Complex With The Vrq14 Fab Fragment (Igg2a)" 96.15 102 100.00 100.00 6.09e-08 PDB 1XYJ "Nmr Structure Of The Cat Prion Protein" 96.15 111 100.00 100.00 6.31e-08 PDB 1XYU "Solution Structure Of The Sheep Prion Protein With Polymorphism H168" 96.15 111 100.00 100.00 5.47e-08 PDB 1XYW "Elk Prion Protein" 96.15 111 100.00 100.00 5.99e-08 PDB 1Y2S "Ovine Prion Protein Variant R168" 96.15 113 100.00 100.00 5.47e-08 PDB 2FJ3 "Nmr Solution Of Rabbit Prion Protein (91-228)" 96.15 138 100.00 100.00 2.49e-08 PDB 2JOH "Nmr Structure Of Rabbit Prion Protein Mutation S173n" 96.15 148 100.00 100.00 2.35e-08 PDB 2JOM "Nmr Structure Of Rabbit Prion Protein Mutation I214v" 96.15 148 100.00 100.00 2.07e-08 PDB 3O79 "Crystal Structure Of Wild-Type Rabbit Prp 126-230" 96.15 105 100.00 100.00 3.48e-08 PDB 4HLS "Crystal Structure Of Mutant Rabbit Prp 121-230 (s170n)" 96.15 132 100.00 100.00 2.60e-08 PDB 4HMM "Crystal Structure Of Mutant Rabbit Prp 121-230 (s174n)" 96.15 132 100.00 100.00 2.60e-08 PDB 4HMR "Crystal Structure Of Mutant Rabbit Prp 121-230 (s170n/s174n)" 96.15 132 100.00 100.00 2.96e-08 DBJ BAA07376 "PrP [Ovis sp.]" 96.15 256 100.00 100.00 1.08e-09 DBJ BAB69955 "prion protein [Ovis aries musimon]" 96.15 256 100.00 100.00 1.08e-09 DBJ BAB69956 "prion protein [Ovis aries musimon]" 96.15 256 100.00 100.00 1.08e-09 DBJ BAD51981 "prion protein [Macaca fascicularis]" 96.15 253 100.00 100.00 1.35e-09 DBJ BAE91721 "unnamed protein product [Macaca fascicularis]" 96.15 253 100.00 100.00 1.35e-09 EMBL CAA04234 "Prion protein [Ovis aries]" 96.15 256 100.00 100.00 1.08e-09 EMBL CAA04235 "Prion protein [Ovis aries]" 96.15 256 100.00 100.00 1.17e-09 EMBL CAA04236 "Prion protein [Ovis aries]" 96.15 256 100.00 100.00 8.98e-10 EMBL CAA04272 "Prion protein [Ovis aries]" 96.15 256 100.00 100.00 1.08e-09 EMBL CAA04273 "Prion protein [Ovis aries]" 96.15 256 100.00 100.00 1.08e-09 GB AAA68634 "major prion protein precursor [Ateles paniscus x Ateles fusciceps]" 96.15 252 100.00 100.00 8.31e-08 GB AAA68635 "major prion protein precursor [Macaca mulatta]" 96.15 253 100.00 100.00 1.35e-09 GB AAA68941 "prion protein precursor [Odocoileus hemionus hemionus]" 96.15 256 100.00 100.00 1.41e-09 GB AAB03105 "prion protein [Trachypithecus francoisi]" 96.15 253 100.00 100.00 1.38e-09 GB AAB50623 "prion protein, partial [Lophocebus aterrimus]" 96.15 238 100.00 100.00 2.23e-09 PRF 1921132A "PrP protein" 96.15 256 100.00 100.00 1.08e-09 REF NP_001009481 "major prion protein precursor [Ovis aries]" 96.15 256 100.00 100.00 1.08e-09 REF NP_001040617 "major prion protein precursor [Macaca mulatta]" 96.15 253 100.00 100.00 1.35e-09 REF NP_001075490 "major prion protein precursor [Oryctolagus cuniculus]" 96.15 254 100.00 100.00 5.82e-10 REF NP_001124544 "major prion protein precursor [Pongo abelii]" 96.15 253 100.00 100.00 1.79e-09 REF NP_001137270 "major prion protein precursor [Equus caballus]" 96.15 255 100.00 100.00 6.47e-10 SP O18754 "RecName: Full=Major prion protein; Short=PrP; AltName: CD_antigen=CD230; Flags: Precursor [Felis catus]" 96.15 256 100.00 100.00 1.34e-09 SP P23907 "RecName: Full=Major prion protein; Short=PrP; AltName: CD_antigen=CD230; Flags: Precursor [Ovis aries]" 96.15 256 100.00 100.00 1.17e-09 SP P40245 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 96.15 239 100.00 100.00 4.31e-09 SP P40246 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 96.15 232 100.00 100.00 6.88e-08 SP P40247 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 96.15 252 100.00 100.00 2.07e-09 TPE CAJ43808 "TPA: prion protein PrP [Pongo abelii]" 96.15 253 100.00 100.00 1.79e-09 TPE CAL59564 "TPA: prion protein PrP [Pteropus vampyrus]" 96.15 264 100.00 100.00 9.49e-10 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PrP Sheep 9940 Eukaryota Metazoa Ovis aries 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 $PrP '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 $PrP 4.5 mM . 'sodium phosphate' 10 mM . TFE 87 % . D2O 13 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.1 loop_ _Task collection stop_ _Details 'Bruker software' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _Sample_label . save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_2D_1H-1H_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label . save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label . save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label . save_ save_2D_1H-13C_HMBC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _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' 15 . mM pH 6.5 . na pressure 1 . atm temperature 278 . 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.00000000 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_TFE _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H ROESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '2D 1H-13C HMBC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'peptide n3' _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 GLY HA2 H 3.92 0.01 1 2 . 1 GLY HA3 H 3.92 0.01 1 3 . 2 ASN H H 8.33 0.01 1 4 . 2 ASN HA H 4.86 0.01 1 5 . 2 ASN HB2 H 2.94 0.01 1 6 . 2 ASN HB3 H 2.94 0.01 1 7 . 2 ASN HD21 H 7.26 0.01 2 8 . 2 ASN HD22 H 6.45 0.01 2 9 . 3 ASP H H 8.38 0.01 1 10 . 3 ASP HA H 4.65 0.01 1 11 . 3 ASP HB2 H 2.87 0.01 1 12 . 3 ASP HB3 H 2.87 0.01 1 13 . 4 TYR H H 7.94 0.01 1 14 . 4 TYR HA H 4.32 0.01 1 15 . 4 TYR HB2 H 3.13 0.01 1 16 . 4 TYR HB3 H 3.13 0.01 1 17 . 4 TYR HD1 H 7.12 0.01 1 18 . 4 TYR HD2 H 7.12 0.01 1 19 . 4 TYR HE1 H 6.87 0.01 1 20 . 4 TYR HE2 H 6.87 0.01 1 21 . 5 GLU H H 8.16 0.01 1 22 . 5 GLU HA H 4.12 0.01 1 23 . 5 GLU HB2 H 2.18 0.01 1 24 . 5 GLU HB3 H 2.18 0.01 1 25 . 5 GLU HG2 H 2.56 0.01 1 26 . 5 GLU HG3 H 2.56 0.01 1 27 . 6 ASP H H 8.11 0.01 1 28 . 6 ASP HA H 4.62 0.01 1 29 . 6 ASP HB2 H 3.00 0.01 2 30 . 6 ASP HB3 H 2.95 0.01 2 31 . 7 ARG H H 7.83 0.01 1 32 . 7 ARG HA H 4.07 0.01 1 33 . 7 ARG HB2 H 1.89 0.01 1 34 . 7 ARG HB3 H 1.89 0.01 1 35 . 7 ARG HG2 H 1.68 0.01 2 36 . 7 ARG HG3 H 1.61 0.01 2 37 . 7 ARG HD2 H 3.16 0.01 1 38 . 7 ARG HD3 H 3.16 0.01 1 39 . 7 ARG HE H 7.05 0.01 1 40 . 7 ARG HH11 H 6.51 0.01 1 41 . 7 ARG HH12 H 6.51 0.01 1 42 . 7 ARG HH21 H 6.51 0.01 1 43 . 7 ARG HH22 H 6.51 0.01 1 44 . 8 TYR H H 9.97 0.01 1 45 . 8 TYR HA H 4.24 0.01 1 46 . 8 TYR HB2 H 3.09 0.01 2 47 . 8 TYR HB3 H 2.98 0.01 2 48 . 8 TYR HD1 H 6.99 0.01 1 49 . 8 TYR HD2 H 6.99 0.01 1 50 . 8 TYR HE1 H 6.82 0.01 1 51 . 8 TYR HE2 H 6.82 0.01 1 52 . 9 TYR H H 8.15 0.01 1 53 . 9 TYR HA H 4.31 0.01 1 54 . 9 TYR HB2 H 3.20 0.01 1 55 . 9 TYR HB3 H 3.20 0.01 1 56 . 9 TYR HD1 H 7.18 0.01 1 57 . 9 TYR HD2 H 7.18 0.01 1 58 . 9 TYR HE1 H 6.88 0.01 1 59 . 9 TYR HE2 H 6.88 0.01 1 60 . 10 ARG H H 8.06 0.01 1 61 . 10 ARG HA H 4.08 0.01 1 62 . 10 ARG HB2 H 1.99 0.01 2 63 . 10 ARG HB3 H 1.89 0.01 2 64 . 10 ARG HG2 H 1.74 0.01 1 65 . 10 ARG HG3 H 1.74 0.01 1 66 . 10 ARG HD2 H 3.26 0.01 1 67 . 10 ARG HD3 H 3.26 0.01 1 68 . 10 ARG HE H 7.16 0.01 1 69 . 10 ARG HH11 H 6.55 0.01 1 70 . 10 ARG HH12 H 6.55 0.01 1 71 . 10 ARG HH21 H 6.55 0.01 1 72 . 10 ARG HH22 H 6.55 0.01 1 73 . 11 GLU H H 8.17 0.01 1 74 . 11 GLU HA H 4.22 0.01 1 75 . 11 GLU HB2 H 2.18 0.01 1 76 . 11 GLU HB3 H 2.18 0.01 1 77 . 11 GLU HG2 H 2.58 0.01 2 78 . 11 GLU HG3 H 2.62 0.01 2 79 . 12 ASN H H 7.75 0.01 1 80 . 12 ASN HA H 4.61 0.01 1 81 . 12 ASN HB2 H 2.67 0.01 1 82 . 12 ASN HB3 H 2.67 0.01 1 83 . 12 ASN HD21 H 6.98 0.01 2 84 . 12 ASN HD22 H 6.02 0.01 2 85 . 13 MET H H 7.82 0.01 1 86 . 13 MET HA H 4.25 0.01 1 87 . 13 MET HB2 H 1.96 0.01 1 88 . 13 MET HB3 H 1.96 0.01 1 89 . 13 MET HG2 H 2.40 0.01 1 90 . 13 MET HG3 H 2.40 0.01 1 91 . 13 MET HE H 2.03 0.01 1 92 . 14 TYR H H 7.57 0.01 1 93 . 14 TYR HA H 4.53 0.01 1 94 . 14 TYR HB2 H 3.01 0.01 1 95 . 14 TYR HB3 H 3.01 0.01 1 96 . 14 TYR HD1 H 7.13 0.01 1 97 . 14 TYR HD2 H 7.13 0.01 1 98 . 14 TYR HE1 H 6.84 0.01 1 99 . 14 TYR HE2 H 6.84 0.01 1 100 . 15 ARG H H 7.48 0.01 1 101 . 15 ARG HA H 4.30 0.01 1 102 . 15 ARG HB2 H 1.70 0.01 1 103 . 15 ARG HB3 H 1.70 0.01 1 104 . 15 ARG HG2 H 1.48 0.01 1 105 . 15 ARG HG3 H 1.48 0.01 1 106 . 15 ARG HD2 H 3.15 0.01 1 107 . 15 ARG HD3 H 3.15 0.01 1 108 . 15 ARG HE H 6.98 0.01 1 109 . 15 ARG HH11 H 6.51 0.01 1 110 . 15 ARG HH12 H 6.51 0.01 1 111 . 15 ARG HH21 H 6.51 0.01 1 112 . 15 ARG HH22 H 6.51 0.01 1 113 . 16 TYR H H 7.68 0.01 1 114 . 16 TYR HA H 4.92 0.01 1 115 . 16 TYR HB2 H 3.15 0.01 2 116 . 16 TYR HB3 H 2.96 0.01 2 117 . 16 TYR HD1 H 7.17 0.01 1 118 . 16 TYR HD2 H 7.17 0.01 1 119 . 16 TYR HE1 H 6.85 0.01 1 120 . 16 TYR HE2 H 6.85 0.01 1 121 . 17 PRO HA H 4.89 0.01 1 122 . 17 PRO HB2 H 2.31 0.01 2 123 . 17 PRO HB3 H 2.07 0.01 2 124 . 17 PRO HG2 H 2.05 0.01 1 125 . 17 PRO HG3 H 2.05 0.01 1 126 . 17 PRO HD2 H 3.84 0.01 1 127 . 17 PRO HD3 H 3.62 0.01 1 128 . 18 ASN H H 7.91 0.01 1 129 . 18 ASN HA H 4.69 0.01 1 130 . 18 ASN HB2 H 2.88 0.01 1 131 . 18 ASN HB3 H 2.88 0.01 1 132 . 18 ASN HD21 H 7.22 0.01 2 133 . 18 ASN HD22 H 6.42 0.01 2 134 . 19 GLN H H 8.19 0.01 1 135 . 19 GLN HA H 4.28 0.01 1 136 . 19 GLN HB2 H 2.13 0.01 1 137 . 19 GLN HB3 H 2.13 0.01 1 138 . 19 GLN HG2 H 2.42 0.01 1 139 . 19 GLN HG3 H 2.42 0.01 1 140 . 19 GLN HE21 H 6.42 0.01 2 141 . 19 GLN HE22 H 7.17 0.01 2 142 . 20 VAL H H 7.66 0.01 1 143 . 20 VAL HA H 3.98 0.01 1 144 . 20 VAL HB H 2.05 0.01 1 145 . 20 VAL HG1 H 0.89 0.01 2 146 . 20 VAL HG2 H 0.80 0.01 2 147 . 21 TYR H H 7.46 0.01 1 148 . 21 TYR HA H 4.54 0.01 1 149 . 21 TYR HB2 H 3.06 0.01 2 150 . 21 TYR HB3 H 2.89 0.01 2 151 . 21 TYR HD1 H 7.06 0.01 1 152 . 21 TYR HD2 H 7.06 0.01 1 153 . 21 TYR HE1 H 6.83 0.01 1 154 . 21 TYR HE2 H 6.83 0.01 1 155 . 22 TYR H H 7.52 0.01 1 156 . 22 TYR HA H 4.56 0.01 1 157 . 22 TYR HB2 H 3.03 0.01 1 158 . 22 TYR HB3 H 3.03 0.01 1 159 . 22 TYR HD1 H 7.10 0.01 1 160 . 22 TYR HD2 H 7.10 0.01 1 161 . 22 TYR HE1 H 6.83 0.01 1 162 . 22 TYR HE2 H 6.83 0.01 1 163 . 23 ARG H H 7.39 0.01 1 164 . 23 ARG HA H 4.48 0.01 1 165 . 23 ARG HB2 H 1.86 0.01 2 166 . 23 ARG HB3 H 1.75 0.01 2 167 . 23 ARG HG2 H 1.67 0.01 1 168 . 23 ARG HG3 H 1.67 0.01 1 169 . 23 ARG HD2 H 3.26 0.01 2 170 . 23 ARG HD3 H 3.20 0.01 2 171 . 23 ARG HE H 7.04 0.01 1 172 . 23 ARG HH11 H 6.55 0.01 1 173 . 23 ARG HH12 H 6.55 0.01 1 174 . 23 ARG HH21 H 6.55 0.01 1 175 . 23 ARG HH22 H 6.55 0.01 1 176 . 24 PRO HA H 4.49 0.01 1 177 . 24 PRO HB2 H 2.07 0.01 2 178 . 24 PRO HB3 H 2.31 0.01 2 179 . 24 PRO HG2 H 2.05 0.01 1 180 . 24 PRO HG3 H 2.05 0.01 1 181 . 24 PRO HD2 H 3.64 0.01 1 182 . 24 PRO HD3 H 3.64 0.01 1 183 . 25 VAL H H 7.48 0.01 1 184 . 25 VAL HA H 4.22 0.01 1 185 . 25 VAL HB H 2.17 0.01 1 186 . 25 VAL HG1 H 1.01 0.01 1 187 . 25 VAL HG2 H 1.01 0.01 1 188 . 26 CYS H H 7.68 0.01 1 189 . 26 CYS HA H 4.65 0.01 1 190 . 26 CYS HB2 H 3.02 0.01 2 191 . 26 CYS HB3 H 2.10 0.01 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_set_TFE _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'peptide n3' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 ASN H 2 ASN HA 7.4 . . 0.1 2 3JHNHA 3 ASP H 3 ASP HA 3.9 . . 0.1 3 3JHNHA 4 TYR H 4 TYR HA 3.4 . . 0.1 4 3JHNHA 5 GLU H 5 GLU HA 3.1 . . 0.1 5 3JHNHA 6 ASP H 6 ASP HA 3.4 . . 0.1 6 3JHNHA 7 ARG H 7 ARG HA 3.1 . . 0.1 7 3JHNHA 8 TYR H 8 TYR HA 3.1 . . 0.1 8 3JHNHA 10 ARG H 10 ARG HA 2.8 . . 0.1 9 3JHNHA 11 GLU H 11 GLU HA 3.7 . . 0.1 10 3JHNHA 12 ASN H 12 ASN HA 4.9 . . 0.1 11 3JHNHA 13 MET H 13 MET HA 4.3 . . 0.1 12 3JHNHA 14 TYR H 14 TYR HA 4.9 . . 0.1 13 3JHNHA 15 ARG H 15 ARG HA 7.4 . . 0.1 14 3JHNHA 16 TYR H 16 TYR HA 5.9 . . 0.1 15 3JHNHA 18 ASN H 18 ASN HA 4.9 . . 0.1 16 3JHNHA 19 GLN H 19 GLN HA 4.3 . . 0.1 17 3JHNHA 20 VAL H 20 VAL HA 6.5 . . 0.1 18 3JHNHA 21 TYR H 21 TYR HA 5.6 . . 0.1 19 3JHNHA 22 TYR H 22 TYR HA 5.6 . . 0.1 20 3JHNHA 23 ARG H 23 ARG HA 6.8 . . 0.1 21 3JHNHA 25 VAL H 25 VAL HA 7.7 . . 0.1 22 3JHNHA 26 CYS H 26 CYS HA 7.1 . . 0.1 stop_ save_