data_5731 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for SCR3 peptide (18-34) ; _BMRB_accession_number 5731 _BMRB_flat_file_name bmr5731.str _Entry_type original _Submission_date 2003-03-12 _Accession_date 2003-03-12 _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 Pertinhez Thelma A. . 2 Sherwood Amanda K. . 3 Fraceto Leonardo F. . 4 Bouchard Mario . . 5 Pitkeathly Maureen . . 6 Smith Lorna J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 coupling_constants 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 298 "coupling constants" 29 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-09-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5732 'SCR3(18-54) peptide' 5733 'SCR3(34-54) peptide' 5734 'SCR3(27-33) peptide' stop_ _Original_release_date 2004-09-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Alpha and beta Conformational preferences in Fibril Forming Peptides Characterised using NMR and CD Techniques ; _Citation_status published _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 Pertinhez Thelma A. . 2 Sherwood Amanda K. . 3 Fraceto Leonardo F. . 4 Bouchard Mario . . 5 Pitkeathly Maureen . . 6 Smith Lorna J. . stop_ _Journal_abbreviation 'Spectroscopy (Amsterdam, Neth.)' _Journal_volume 18 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1 _Page_last 11 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_SCR3_peptides _Saveframe_category molecular_system _Mol_system_name 'SCR3 peptide (18-34)' _Abbreviation_common 'SCR3 peptide (18-34)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SCR3(18-34), monomer' $SCR3_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SCR3_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SCR3 peptide (18-34)' _Abbreviation_common 'SCR3 peptide (18-34)' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence STNRENFHYGSVVTYRS loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 18 SER 2 19 THR 3 20 ASN 4 21 ARG 5 22 GLU 6 23 ASN 7 24 PHE 8 25 HIS 9 26 TYR 10 27 GLY 11 28 SER 12 29 VAL 13 30 VAL 14 31 THR 15 32 TYR 16 33 ARG 17 34 SER 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 19458 CR1_2-3 94.12 136 100.00 100.00 2.20e-02 BMRB 6149 CR1 94.12 136 100.00 100.00 2.20e-02 PDB 2MCY "Cr1 Sushi Domains 2 And 3" 94.12 136 100.00 100.00 2.20e-02 PDB 2Q7Z "Solution Structure Of The 30 Scr Domains Of Human Complement Receptor 1" 94.12 1931 100.00 100.00 5.82e-02 EMBL CAA28933 "unnamed protein product [Homo sapiens]" 94.12 1537 100.00 100.00 7.42e-02 EMBL CAA32541 "unnamed protein product [Homo sapiens]" 94.12 559 100.00 100.00 4.65e-02 EMBL CAA68755 "unnamed protein product [Homo sapiens]" 94.12 2039 100.00 100.00 5.85e-02 GB AAA51438 "complement receptor 1, partial [Pan troglodytes]" 94.12 2014 100.00 100.00 5.84e-02 GB AAA51439 "complement receptor 1, partial [Pan troglodytes]" 94.12 661 100.00 100.00 4.90e-02 GB AAB60694 "complement receptor 1 [Homo sapiens]" 94.12 2039 100.00 100.00 5.85e-02 GB AAB60695 "complement receptor 1 [Homo sapiens]" 94.12 2489 100.00 100.00 5.93e-02 GB AEE81051 "codon optimized CR1-9CCP protein [synthetic construct]" 94.12 696 100.00 100.00 1.07e-01 REF NP_000564 "complement receptor type 1 isoform F precursor [Homo sapiens]" 94.12 2039 100.00 100.00 5.85e-02 REF NP_000642 "complement receptor type 1 isoform S precursor [Homo sapiens]" 94.12 2489 100.00 100.00 5.93e-02 REF NP_001180604 "complement receptor type 1 precursor [Pan troglodytes]" 94.12 2039 100.00 100.00 5.85e-02 REF XP_003822941 "PREDICTED: complement receptor type 1 [Pan paniscus]" 94.12 584 100.00 100.00 4.72e-02 REF XP_004028363 "PREDICTED: complement receptor type 1-like [Gorilla gorilla gorilla]" 94.12 1423 100.00 100.00 5.65e-02 SP P17927 "RecName: Full=Complement receptor type 1; AltName: Full=C3b/C4b receptor; AltName: CD_antigen=CD35; Flags: Precursor [Homo sapi" 94.12 2039 100.00 100.00 5.85e-02 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SCR3_peptide 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 $SCR3_peptide '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 $SCR3_peptide 2 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SCR3_peptide 2 mM . Trifluorethanol 30 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SCR3_peptide 2 mM . Trifluorethanol 80 % . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version '2000 and 2.3' _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer 'Home built' _Model . _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer 'Home built' _Model . _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_ROESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _Sample_label . save_ save_DQFCOSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQFCOSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . n/a temperature 298 . 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 . . . 1.0 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'SCR3(18-34), monomer' _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 SER HA H 4.23 0.02 1 2 . 1 SER HB2 H 3.98 0.02 1 3 . 1 SER HB3 H 3.98 0.02 1 4 . 2 THR H H 8.69 0.02 1 5 . 2 THR HA H 4.40 0.02 1 6 . 2 THR HB H 4.19 0.02 1 7 . 2 THR HG2 H 1.17 0.02 1 8 . 3 ASN H H 8.58 0.02 1 9 . 3 ASN HA H 4.69 0.02 1 10 . 3 ASN HB2 H 2.83 0.02 1 11 . 3 ASN HB3 H 2.78 0.02 1 12 . 3 ASN HD21 H 7.61 0.02 1 13 . 3 ASN HD22 H 7.13 0.02 1 14 . 4 ARG H H 8.43 0.02 1 15 . 4 ARG HA H 4.28 0.02 1 16 . 4 ARG HB2 H 1.86 0.02 1 17 . 4 ARG HB3 H 1.73 0.02 1 18 . 4 ARG HG2 H 1.60 0.02 1 19 . 4 ARG HG3 H 1.60 0.02 1 20 . 4 ARG HD2 H 3.16 0.02 1 21 . 4 ARG HD3 H 3.16 0.02 1 22 . 4 ARG HH11 H 7.15 0.02 2 23 . 4 ARG HH21 H 7.15 0.02 2 24 . 5 GLU H H 8.42 0.02 1 25 . 5 GLU HA H 4.19 0.02 1 26 . 5 GLU HB2 H 1.91 0.02 1 27 . 5 GLU HB3 H 1.91 0.02 1 28 . 5 GLU HG2 H 2.21 0.02 1 29 . 5 GLU HG3 H 2.21 0.02 1 30 . 6 ASN H H 8.36 0.02 1 31 . 6 ASN HA H 4.61 0.02 1 32 . 6 ASN HB2 H 2.73 0.02 1 33 . 6 ASN HB3 H 2.65 0.02 1 34 . 6 ASN HD21 H 7.52 0.02 1 35 . 6 ASN HD22 H 6.87 0.02 1 36 . 7 PHE H H 8.05 0.02 1 37 . 7 PHE HA H 4.46 0.02 1 38 . 7 PHE HB2 H 2.91 0.02 1 39 . 7 PHE HB3 H 2.91 0.02 1 40 . 7 PHE HD1 H 7.09 0.02 1 41 . 7 PHE HD2 H 7.09 0.02 1 42 . 7 PHE HE1 H 7.26 0.02 1 43 . 7 PHE HE2 H 7.26 0.02 1 44 . 8 HIS H H 8.23 0.02 1 45 . 8 HIS HA H 4.56 0.02 1 46 . 8 HIS HB2 H 2.97 0.02 1 47 . 8 HIS HB3 H 2.97 0.02 1 48 . 8 HIS HE1 H 8.45 0.02 1 49 . 8 HIS HE2 H 7.11 0.02 1 50 . 9 TYR H H 8.19 0.02 1 51 . 9 TYR HA H 4.46 0.02 1 52 . 9 TYR HB2 H 2.91 0.02 1 53 . 9 TYR HB3 H 2.91 0.02 1 54 . 9 TYR HD1 H 7.14 0.02 1 55 . 9 TYR HD2 H 7.14 0.02 1 56 . 9 TYR HE1 H 6.83 0.02 1 57 . 9 TYR HE2 H 6.83 0.02 1 58 . 10 GLY H H 8.36 0.02 1 59 . 10 GLY HA2 H 3.95 0.02 1 60 . 10 GLY HA3 H 3.88 0.02 1 61 . 11 SER H H 8.15 0.02 1 62 . 11 SER HA H 4.48 0.02 1 63 . 11 SER HB2 H 3.83 0.02 1 64 . 11 SER HB3 H 3.83 0.02 1 65 . 12 VAL H H 8.20 0.02 1 66 . 12 VAL HA H 4.14 0.02 1 67 . 12 VAL HB H 2.06 0.02 1 68 . 12 VAL HG1 H 0.91 0.02 1 69 . 12 VAL HG2 H 0.91 0.02 1 70 . 13 VAL H H 8.25 0.02 1 71 . 13 VAL HA H 4.10 0.02 1 72 . 13 VAL HB H 1.97 0.02 1 73 . 13 VAL HG1 H 0.88 0.02 1 74 . 13 VAL HG2 H 0.79 0.02 1 75 . 14 THR H H 8.14 0.02 1 76 . 14 THR HA H 4.29 0.02 1 77 . 14 THR HB H 4.10 0.02 1 78 . 14 THR HG2 H 1.13 0.02 1 79 . 15 TYR H H 8.20 0.02 1 80 . 15 TYR HA H 4.59 0.02 1 81 . 15 TYR HB2 H 3.07 0.02 1 82 . 15 TYR HB3 H 3.07 0.02 1 83 . 15 TYR HD1 H 7.09 0.02 1 84 . 15 TYR HD2 H 7.09 0.02 1 85 . 15 TYR HE1 H 6.78 0.02 1 86 . 15 TYR HE2 H 6.78 0.02 1 87 . 16 ARG H H 8.21 0.02 1 88 . 16 ARG HA H 4.31 0.02 1 89 . 16 ARG HB2 H 1.80 0.02 1 90 . 16 ARG HB3 H 1.68 0.02 1 91 . 16 ARG HG2 H 1.54 0.02 1 92 . 16 ARG HG3 H 1.54 0.02 1 93 . 16 ARG HD2 H 3.15 0.02 1 94 . 16 ARG HD3 H 3.15 0.02 1 95 . 16 ARG HH11 H 7.16 0.02 2 96 . 16 ARG HH21 H 7.16 0.02 2 97 . 17 SER H H 8.22 0.02 1 98 . 17 SER HA H 4.34 0.02 1 99 . 17 SER HB2 H 3.86 0.02 1 100 . 17 SER HB3 H 3.86 0.02 1 stop_ save_ save_chemical_shift_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'SCR3(18-34), monomer' _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 SER HA H 4.29 0.02 1 2 . 1 SER HB2 H 4.09 0.02 1 3 . 1 SER HB3 H 4.09 0.02 1 4 . 2 THR H H 8.65 0.02 1 5 . 2 THR HA H 4.49 0.02 1 6 . 2 THR HB H 4.30 0.02 1 7 . 2 THR HG2 H 1.27 0.02 1 8 . 3 ASN H H 8.56 0.02 1 9 . 3 ASN HA H 4.75 0.02 1 10 . 3 ASN HB2 H 2.88 0.02 1 11 . 3 ASN HB3 H 2.88 0.02 1 12 . 3 ASN HD21 H 7.57 0.02 1 13 . 3 ASN HD22 H 6.87 0.02 1 14 . 4 ARG H H 8.38 0.02 1 15 . 4 ARG HA H 4.30 0.02 1 16 . 4 ARG HB2 H 1.92 0.02 1 17 . 4 ARG HB3 H 1.81 0.02 1 18 . 4 ARG HG2 H 1.68 0.02 1 19 . 4 ARG HG3 H 1.68 0.02 1 20 . 4 ARG HD2 H 3.21 0.02 1 21 . 4 ARG HD3 H 3.21 0.02 1 22 . 4 ARG HH11 H 7.22 0.02 2 23 . 4 ARG HH21 H 7.22 0.02 2 24 . 5 GLU H H 8.37 0.02 1 25 . 5 GLU HA H 4.28 0.02 1 26 . 5 GLU HB2 H 2.04 0.02 1 27 . 5 GLU HB3 H 2.04 0.02 1 28 . 5 GLU HG2 H 2.37 0.02 1 29 . 5 GLU HG3 H 2.37 0.02 1 30 . 6 ASN H H 8.24 0.02 1 31 . 6 ASN HA H 4.68 0.02 1 32 . 6 ASN HB2 H 2.80 0.02 1 33 . 6 ASN HB3 H 2.72 0.02 1 34 . 6 ASN HD21 H 7.49 0.02 1 35 . 6 ASN HD22 H 6.80 0.02 1 36 . 7 PHE H H 8.00 0.02 1 37 . 7 PHE HA H 4.52 0.02 1 38 . 7 PHE HB2 H 3.03 0.02 1 39 . 7 PHE HB3 H 3.03 0.02 1 40 . 7 PHE HD1 H 7.19 0.02 1 41 . 7 PHE HD2 H 7.19 0.02 1 42 . 7 PHE HE1 H 7.30 0.02 1 43 . 7 PHE HE2 H 7.30 0.02 1 44 . 8 HIS H H 8.12 0.02 1 45 . 8 HIS HA H 4.61 0.02 1 46 . 8 HIS HB2 H 3.19 0.02 1 47 . 8 HIS HB3 H 3.09 0.02 1 48 . 8 HIS HE1 H 8.55 0.02 1 49 . 8 HIS HE2 H 7.16 0.02 1 50 . 9 TYR H H 8.04 0.02 1 51 . 9 TYR HA H 4.44 0.02 1 52 . 9 TYR HB2 H 3.09 0.02 1 53 . 9 TYR HB3 H 2.97 0.02 1 54 . 9 TYR HD1 H 7.14 0.02 1 55 . 9 TYR HD2 H 7.14 0.02 1 56 . 9 TYR HE1 H 6.87 0.02 1 57 . 9 TYR HE2 H 6.87 0.02 1 58 . 10 GLY H H 8.23 0.02 1 59 . 10 GLY HA2 H 4.00 0.02 1 60 . 10 GLY HA3 H 3.87 0.02 1 61 . 11 SER H H 8.03 0.02 1 62 . 11 SER HA H 4.51 0.02 1 63 . 11 SER HB2 H 3.95 0.02 1 64 . 11 SER HB3 H 3.88 0.02 1 65 . 12 VAL H H 8.01 0.02 1 66 . 12 VAL HA H 4.09 0.02 1 67 . 12 VAL HB H 2.16 0.02 1 68 . 12 VAL HG1 H 0.98 0.02 1 69 . 12 VAL HG2 H 0.98 0.02 1 70 . 13 VAL H H 7.93 0.02 1 71 . 13 VAL HA H 4.06 0.02 1 72 . 13 VAL HB H 2.07 0.02 1 73 . 13 VAL HG1 H 0.95 0.02 1 74 . 13 VAL HG2 H 0.89 0.02 1 75 . 14 THR H H 7.89 0.02 1 76 . 14 THR HA H 4.29 0.02 1 77 . 14 THR HB H 4.21 0.02 1 78 . 14 THR HG2 H 1.18 0.02 1 79 . 15 TYR H H 7.94 0.02 1 80 . 15 TYR HA H 4.55 0.02 1 81 . 15 TYR HB2 H 3.07 0.02 1 82 . 15 TYR HB3 H 3.07 0.02 1 83 . 15 TYR HD1 H 7.13 0.02 1 84 . 15 TYR HD2 H 7.13 0.02 1 85 . 15 TYR HE1 H 6.82 0.02 1 86 . 15 TYR HE2 H 6.82 0.02 1 87 . 16 ARG H H 8.05 0.02 1 88 . 16 ARG HA H 4.33 0.02 1 89 . 16 ARG HB2 H 1.89 0.02 1 90 . 16 ARG HB3 H 1.77 0.02 1 91 . 16 ARG HG2 H 1.64 0.02 1 92 . 16 ARG HG3 H 1.64 0.02 1 93 . 16 ARG HD2 H 3.19 0.02 1 94 . 16 ARG HD3 H 3.19 0.02 1 95 . 16 ARG HH11 H 7.18 0.02 2 96 . 16 ARG HH21 H 7.18 0.02 2 97 . 17 SER H H 8.01 0.02 1 98 . 17 SER HA H 4.40 0.02 1 99 . 17 SER HB2 H 3.92 0.02 1 100 . 17 SER HB3 H 3.92 0.02 1 stop_ save_ save_chemical_shift_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'SCR3(18-34), monomer' _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 THR H H 8.41 0.02 1 2 . 2 THR HA H 4.53 0.02 1 3 . 2 THR HB H 4.40 0.02 1 4 . 2 THR HG2 H 1.30 0.02 1 5 . 3 ASN H H 8.43 0.02 1 6 . 3 ASN HA H 4.74 0.02 1 7 . 3 ASN HB2 H 2.91 0.02 1 8 . 3 ASN HB3 H 2.91 0.02 1 9 . 3 ASN HD21 H 7.29 0.02 1 10 . 3 ASN HD22 H 6.57 0.02 1 11 . 4 ARG H H 8.18 0.02 1 12 . 4 ARG HA H 4.27 0.02 1 13 . 4 ARG HB2 H 1.95 0.02 1 14 . 4 ARG HB3 H 1.85 0.02 1 15 . 4 ARG HG2 H 1.75 0.02 1 16 . 4 ARG HG3 H 1.71 0.02 1 17 . 4 ARG HD2 H 3.22 0.02 1 18 . 4 ARG HD3 H 3.22 0.02 1 19 . 4 ARG HH11 H 7.10 0.02 2 20 . 4 ARG HH21 H 7.10 0.02 2 21 . 5 GLU H H 8.14 0.02 1 22 . 5 GLU HA H 4.30 0.02 1 23 . 5 GLU HB2 H 2.14 0.02 1 24 . 5 GLU HB3 H 2.14 0.02 1 25 . 5 GLU HG2 H 2.49 0.02 1 26 . 5 GLU HG3 H 2.49 0.02 1 27 . 6 ASN H H 8.12 0.02 1 28 . 6 ASN HA H 4.67 0.02 1 29 . 6 ASN HB2 H 2.84 0.02 1 30 . 6 ASN HB3 H 2.84 0.02 1 31 . 6 ASN HD21 H 7.27 0.02 1 32 . 6 ASN HD22 H 6.54 0.02 1 33 . 7 PHE H H 7.98 0.02 1 34 . 7 PHE HA H 4.50 0.02 1 35 . 7 PHE HB2 H 3.13 0.02 1 36 . 7 PHE HB3 H 3.13 0.02 1 37 . 7 PHE HD1 H 7.20 0.02 1 38 . 7 PHE HD2 H 7.20 0.02 1 39 . 7 PHE HE1 H 7.31 0.02 1 40 . 7 PHE HE2 H 7.31 0.02 1 41 . 7 PHE HZ H 7.27 0.02 1 42 . 8 HIS H H 8.11 0.02 1 43 . 8 HIS HA H 4.54 0.02 1 44 . 8 HIS HB2 H 3.29 0.02 1 45 . 8 HIS HB3 H 3.21 0.02 1 46 . 8 HIS HE1 H 8.44 0.02 1 47 . 8 HIS HE2 H 7.12 0.02 1 48 . 9 TYR H H 7.99 0.02 1 49 . 9 TYR HA H 4.38 0.02 1 50 . 9 TYR HB2 H 3.12 0.02 1 51 . 9 TYR HB3 H 3.05 0.02 1 52 . 9 TYR HD1 H 7.12 0.02 1 53 . 9 TYR HD2 H 7.12 0.02 1 54 . 9 TYR HE1 H 6.83 0.02 1 55 . 9 TYR HE2 H 6.83 0.02 1 56 . 10 GLY H H 8.16 0.02 1 57 . 10 GLY HA2 H 3.96 0.02 1 58 . 10 GLY HA3 H 3.84 0.02 1 59 . 11 SER H H 7.94 0.02 1 60 . 11 SER HA H 4.40 0.02 1 61 . 11 SER HB2 H 4.01 0.02 1 62 . 11 SER HB3 H 3.88 0.02 1 63 . 12 VAL H H 7.74 0.02 1 64 . 12 VAL HA H 3.92 0.02 1 65 . 12 VAL HB H 2.20 0.02 1 66 . 12 VAL HG1 H 1.01 0.02 1 67 . 12 VAL HG2 H 1.01 0.02 1 68 . 13 VAL H H 7.75 0.02 1 69 . 13 VAL HA H 3.86 0.02 1 70 . 13 VAL HB H 2.10 0.02 1 71 . 13 VAL HG1 H 0.95 0.02 1 72 . 13 VAL HG2 H 0.95 0.02 1 73 . 14 THR H H 7.79 0.02 1 74 . 14 THR HA H 4.13 0.02 1 75 . 14 THR HB H 4.27 0.02 1 76 . 14 THR HG2 H 1.21 0.02 1 77 . 15 TYR H H 7.90 0.02 1 78 . 15 TYR HA H 4.45 0.02 1 79 . 15 TYR HB2 H 3.16 0.02 1 80 . 15 TYR HB3 H 3.16 0.02 1 81 . 15 TYR HD1 H 7.13 0.02 1 82 . 15 TYR HD2 H 7.13 0.02 1 83 . 15 TYR HE1 H 6.86 0.02 1 84 . 15 TYR HE2 H 6.86 0.02 1 85 . 16 ARG H H 8.04 0.02 1 86 . 16 ARG HA H 4.26 0.02 1 87 . 16 ARG HB2 H 1.98 0.02 1 88 . 16 ARG HB3 H 1.87 0.02 1 89 . 16 ARG HG2 H 1.77 0.02 1 90 . 16 ARG HG3 H 1.71 0.02 1 91 . 16 ARG HD2 H 3.21 0.02 1 92 . 16 ARG HD3 H 3.21 0.02 1 93 . 16 ARG HH11 H 7.04 0.02 2 94 . 16 ARG HH21 H 7.04 0.02 2 95 . 17 SER H H 7.82 0.02 1 96 . 17 SER HA H 4.42 0.02 1 97 . 17 SER HB2 H 4.00 0.02 1 98 . 17 SER HB3 H 3.95 0.02 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_1 _Saveframe_category coupling_constants _Details ; J3HNHB and J3HAHB were only qualitatively measured and classified as big (HNHB <-3 Hz, HAHB >9 Hz) 9..11) or small (HNHB >-2.5Hz). ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'SCR3(18-34), monomer' _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 3 ASN H 3 ASN HA 6.9 . . 1.0 2 3JHNHA 4 ARG H 4 ARG HA 6.7 . . 1.0 3 3JHNHA 5 GLU H 5 GLU HA 6.3 . . 1.0 4 3JHNHA 6 ASN H 6 ASN HA 7.3 . . 1.0 5 3JHNHA 7 PHE H 7 PHE HA 6.8 . . 1.0 6 3JHNHA 8 HIS H 8 HIS HA 7.7 . . 1.0 7 3JHNHA 9 TYR H 9 TYR HA 6.7 . . 1.0 8 3JHNHA 11 SER H 11 SER HA 6.8 . . 1.0 9 3JHNHA 12 VAL H 12 VAL HA 7.4 . . 1.0 10 3JHNHA 13 VAL H 13 VAL HA 7.6 . . 1.0 11 3JHNHA 14 THR H 14 THR HA 7.9 . . 1.0 12 3JHNHA 15 TYR H 15 TYR HA 7.0 . . 1.0 13 3JHNHA 16 ARG H 16 ARG HA 7.2 . . 1.0 14 3JHNHA 17 SER H 17 SER HA 6.6 . . 1.0 stop_ save_ save_J_values_2 _Saveframe_category coupling_constants _Details ; J3HNHB and J3HAHB were only qualitatively measured and classified as big (HNHB <-3 Hz, HAHB >9 Hz) 9..11) or small (HNHB >-2.5Hz) ; loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'SCR3(18-34), monomer' _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 THR H 2 THR HA 7.6 . . 1.0 2 3JHNHA 3 ASN H 3 ASN HA 6.8 . . 1.0 3 3JHNHA 4 ARG H 4 ARG HA 6.9 . . 1.0 4 3JHNHA 5 GLU H 5 GLU HA 5.8 . . 1.0 5 3JHNHA 6 ASN H 6 ASN HA 6.4 . . 1.0 6 3JHNHA 7 PHE H 7 PHE HA 6.9 . . 1.0 7 3JHNHA 8 HIS H 8 HIS HA 6.3 . . 1.0 8 3JHNHA 9 TYR H 9 TYR HA 6.2 . . 1.0 9 3JHNHA 11 SER H 11 SER HA 6.4 . . 1.0 10 3JHNHA 12 VAL H 12 VAL HA 5.5 . . 1.0 11 3JHNHA 13 VAL H 13 VAL HA 5.3 . . 1.0 12 3JHNHA 14 THR H 14 THR HA 6.6 . . 1.0 13 3JHNHA 15 TYR H 15 TYR HA 5.8 . . 1.0 14 3JHNHA 16 ARG H 16 ARG HA 7.2 . . 1.0 15 3JHNHA 17 SER H 17 SER HA 7.3 . . 1.0 stop_ save_