data_4071 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments and Interproton 3JNHA Coupling Constants of Raphanus sativus Antifungal Protein 1 (Rs-AFP1), a Plant Defensin Isolated from Seeds of Radish ; _BMRB_accession_number 4071 _BMRB_flat_file_name bmr4071.str _Entry_type original _Submission_date 1997-11-07 _Accession_date 1997-11-18 _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 Fant Franky . . 2 Vranken Wim F. . 3 Martins Jose C. . 4 Borremans Frans A.M. . 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" 305 "coupling constants" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Fant, F., Vranken, W. F., Martins, J. C., and Borremans F. A.M., "1H Chemical Shift Assignments and Interproton 3JNHA Coupling Constants of Raphanus sativus Antifungal Protein 1 (Rs-AFP1), a Plant Defensin Isolated from Seeds of Radish," Bull. Soc. Chim. Belg. 106, 51-57 (1997). ; _Citation_title ; 1H Chemical Shift Assignments and Interproton 3JNHA Coupling Constants of Raphanus sativus Antifungal Protein 1 (Rs-AFP1), a Plant Defensin Isolated from Seeds of Radish ; _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 Fant Franky . . 2 Vranken Wim F. . 3 Martins Jose C. . 4 Borremans Frans A.M. . stop_ _Journal_abbreviation 'Bull. Soc. Chim. Belg.' _Journal_volume 106 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 51 _Page_last 57 _Year 1997 _Details . loop_ _Keyword antifungal defensin NMR 'nuclear magnetic resonance' 'plant defensin' protein radish 'raphanus sativus' Rs-AFP1 stop_ save_ ################################## # Molecular system description # ################################## save_system_Rs-AFP1 _Saveframe_category molecular_system _Mol_system_name 'Antifungal Protein 1' _Abbreviation_common Rs-AFP1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rs-AFP1 $Rs-AFP1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . loop_ _Biological_function antifungal 'plant defensin' stop_ _Database_query_date . _Details ; The first residue is named here PCA according to the PDB accession code for pyroglutamic acid and in the PDB coordinates file PYR. ; save_ ######################## # Monomeric polymers # ######################## save_Rs-AFP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Antifungal_Protein_1 _Abbreviation_common Rs-AFP1 _Molecular_mass 5662.5 _Mol_thiol_state . _Details 'The peptide bond between residues 40 and 41 is in the cis configuration' ############################## # Polymer residue sequence # ############################## _Residue_count 51 _Mol_residue_sequence ; XKLCERPSGTWSGVCGNNNA CKNQCINLEKARHGSCNYVF PAHKCICYFPC ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 LYS 3 LEU 4 CYS 5 GLU 6 ARG 7 PRO 8 SER 9 GLY 10 THR 11 TRP 12 SER 13 GLY 14 VAL 15 CYS 16 GLY 17 ASN 18 ASN 19 ASN 20 ALA 21 CYS 22 LYS 23 ASN 24 GLN 25 CYS 26 ILE 27 ASN 28 LEU 29 GLU 30 LYS 31 ALA 32 ARG 33 HIS 34 GLY 35 SER 36 CYS 37 ASN 38 TYR 39 VAL 40 PHE 41 PRO 42 ALA 43 HIS 44 LYS 45 CYS 46 ILE 47 CYS 48 TYR 49 PHE 50 PRO 51 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 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 PDB 1AYJ "Determination Of The Three-Dimensional Solution Structure Of Raphanus Sativus Antifungal Protein 1 (Rs-Afp1) By 1h Nmr, 20 Stru" 98.04 51 100.00 100.00 1.72e-27 DBJ BAJ41194 "defensin [Brassica juncea]" 98.04 51 100.00 100.00 1.49e-27 DBJ BAM15659 "thionin, partial [Brassica oleracea var. viridis]" 84.31 66 97.67 97.67 3.82e-22 EMBL CAA63009 "anther-specific protein homologue [Arabidopsis thaliana]" 98.04 80 98.00 100.00 2.53e-28 EMBL CAC37558 "defensin [Brassica oleracea]" 98.04 80 98.00 98.00 5.59e-28 EMBL CDX68117 "BnaA07g21570D [Brassica napus]" 98.04 80 98.00 98.00 5.65e-28 EMBL CDX73205 "BnaC06g36530D [Brassica napus]" 98.04 80 98.00 98.00 3.78e-28 EMBL CDX85923 "BnaC06g22110D [Brassica napus]" 98.04 80 98.00 98.00 6.02e-28 GB AAA69541 "antifungal protein 1 preprotein [Raphanus sativus]" 98.04 80 100.00 100.00 7.45e-29 GB AAB22709 "antifungal protein 1, Rs-AFP1 {N-terminal} [Raphanus sativus=radishes, seeds, Peptide Partial, 44 aa]" 84.31 44 100.00 100.00 5.30e-22 GB AAB25086 "antifungal protein 1, AFP1 {N-terminal} [Brassica rapa, Peptide Partial, 27 aa]" 50.98 27 100.00 100.00 2.04e-08 GB AAB25088 "antifungal protein 1, AFP1 {N-terminal} [Brassica napus, Peptide Partial, 30 aa]" 56.86 30 100.00 100.00 1.26e-10 GB AAD02502 "antifungal protein [Arabidopsis thaliana]" 98.04 80 98.00 100.00 2.53e-28 REF NP_565119 "PLANT DEFENSIN 1.1 [Arabidopsis thaliana]" 98.04 80 98.00 100.00 2.53e-28 REF XP_002887615 "hypothetical protein ARALYDRAFT_476731 [Arabidopsis lyrata subsp. lyrata]" 98.04 80 98.00 98.00 3.74e-28 REF XP_006390974 "hypothetical protein EUTSA_v10019396mg [Eutrema salsugineum]" 98.04 80 100.00 100.00 1.05e-28 REF XP_009123203 "PREDICTED: defensin-like protein 1, partial [Brassica rapa]" 66.67 40 100.00 100.00 6.13e-15 REF XP_009128139 "PREDICTED: defensin-like protein 1 [Brassica rapa]" 98.04 80 100.00 100.00 1.09e-28 SP P30224 "RecName: Full=Defensin-like protein 13; AltName: Full=Anther-specific protein S18 homolog; AltName: Full=Cysteine-rich antifung" 98.04 80 98.00 100.00 2.53e-28 SP P30227 "RecName: Full=Defensin-like protein 1; AltName: Full=Cysteine-rich antifungal protein 1; Short=AFP1" 50.98 27 100.00 100.00 2.04e-08 SP P30231 "RecName: Full=Defensin-like protein 1; AltName: Full=Cysteine-rich antifungal protein 1; Short=AFP1; AltName: Full=M1" 98.04 51 100.00 100.00 1.49e-27 SP P69240 "RecName: Full=Defensin-like protein 1; AltName: Full=Cysteine-rich antifungal protein 1; Short=AFP1" 84.31 44 100.00 100.00 5.30e-22 SP P69241 "RecName: Full=Defensin-like protein 1; AltName: Full=Cysteine-rich antifungal protein 1; Short=AFP1; Flags: Precursor" 98.04 80 100.00 100.00 7.45e-29 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code . _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 12:29:48 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 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 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 CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Rs-AFP1 radish 3726 Eukaryota Viridiplantae Raphanus sativus ; Natural, i.e. Isolation from the seeds of radish and purification by S-Sepharose cation exchange and RP-HPLC. ; 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 $Rs-AFP1 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rs-AFP1 1.3 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_PRONTO _Saveframe_category software _Name PRONTO _Version 921101 loop_ _Vendor _Address _Electronic_address 'Carlsberg A/S and CRI A/S' . . stop_ loop_ _Task 'assignments and integration' stop_ _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.2 . n/a temperature 305 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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_citation_label _Correction_value_citation_label DSS H 1 methyl ppm 0.0 internal direct . . . $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_assigned_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name Rs-AFP1 _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 PCA H H 7.77 . 1 2 . 1 PCA HA H 3.9 . 1 3 . 1 PCA HB2 H 1.87 . 1 4 . 1 PCA HB3 H 1.87 . 1 5 . 1 PCA HG2 H 0.86 . 1 6 . 1 PCA HG3 H 0.86 . 1 7 . 2 LYS H H 8.32 . 1 8 . 2 LYS HA H 4.33 . 1 9 . 2 LYS HB2 H 1.87 . 1 10 . 2 LYS HB3 H 1.78 . 1 11 . 2 LYS HG2 H 1.47 . 1 12 . 2 LYS HG3 H 1.47 . 1 13 . 2 LYS HD2 H 1.72 . 1 14 . 2 LYS HD3 H 1.72 . 1 15 . 2 LYS HE2 H 3.03 . 1 16 . 2 LYS HE3 H 3.03 . 1 17 . 2 LYS HZ H 7.53 . 1 18 . 3 LEU H H 8.37 . 1 19 . 3 LEU HA H 5.09 . 1 20 . 3 LEU HB2 H 1.82 . 1 21 . 3 LEU HB3 H 1.35 . 1 22 . 3 LEU HG H 1.68 . 1 23 . 3 LEU HD1 H 0.73 . 1 24 . 3 LEU HD2 H 0.68 . 1 25 . 4 CYS H H 9.67 . 1 26 . 4 CYS HA H 5.08 . 1 27 . 4 CYS HB2 H 3.01 . 1 28 . 4 CYS HB3 H 2.97 . 1 29 . 5 GLU H H 8.72 . 1 30 . 5 GLU HA H 4.46 . 1 31 . 5 GLU HB2 H 1.68 . 1 32 . 5 GLU HB3 H 1.65 . 1 33 . 5 GLU HG2 H 2.06 . 1 34 . 5 GLU HG3 H 1.81 . 1 35 . 6 ARG H H 9.06 . 1 36 . 6 ARG HA H 4.8 . 1 37 . 6 ARG HB2 H 1.9 . 1 38 . 6 ARG HB3 H 1.75 . 1 39 . 6 ARG HG2 H 1.68 . 1 40 . 6 ARG HG3 H 1.59 . 1 41 . 6 ARG HD2 H 3.04 . 1 42 . 6 ARG HD3 H 2.92 . 1 43 . 6 ARG HE H 7.00 . 1 44 . 7 PRO HA H 4.5 . 1 45 . 7 PRO HB2 H 2.29 . 1 46 . 7 PRO HB3 H 1.92 . 1 47 . 7 PRO HG2 H 2.15 . 1 48 . 7 PRO HG3 H 1.92 . 1 49 . 7 PRO HD2 H 3.85 . 1 50 . 7 PRO HD3 H 3.63 . 1 51 . 8 SER H H 7.88 . 1 52 . 8 SER HA H 4.4 . 1 53 . 8 SER HB2 H 2.57 . 1 54 . 8 SER HB3 H 2.4 . 1 55 . 8 SER HG H 2.08 . 1 56 . 9 GLY H H 10.55 . 1 57 . 9 GLY HA2 H 4.39 . 1 58 . 9 GLY HA3 H 3.9 . 1 59 . 10 THR H H 8.17 . 1 60 . 10 THR HA H 4.5 . 1 61 . 10 THR HB H 4.16 . 1 62 . 10 THR HG2 H 1.13 . 1 63 . 11 TRP H H 8.11 . 1 64 . 11 TRP HA H 4.16 . 1 65 . 11 TRP HB2 H 3.24 . 1 66 . 11 TRP HB3 H 3.11 . 1 67 . 11 TRP HD1 H 7.1 . 1 68 . 11 TRP HE1 H 8.66 . 1 69 . 11 TRP HE3 H 7.35 . 1 70 . 11 TRP HZ2 H 7.82 . 1 71 . 11 TRP HZ3 H 6.81 . 1 72 . 11 TRP HH2 H 7.25 . 1 73 . 12 SER H H 7.36 . 1 74 . 12 SER HA H 4.63 . 1 75 . 12 SER HB2 H 3.58 . 1 76 . 12 SER HB3 H 3.58 . 1 77 . 13 GLY H H 8.32 . 1 78 . 13 GLY HA2 H 4.16 . 1 79 . 13 GLY HA3 H 3.89 . 1 80 . 14 VAL H H 8.48 . 1 81 . 14 VAL HA H 4.07 . 1 82 . 14 VAL HB H 2.14 . 1 83 . 14 VAL HG1 H 1.08 . 1 84 . 14 VAL HG2 H 0.98 . 1 85 . 15 CYS H H 8.2 . 1 86 . 15 CYS HA H 4.93 . 1 87 . 15 CYS HB2 H 2.9 . 1 88 . 15 CYS HB3 H 1.91 . 1 89 . 16 GLY H H 8.59 . 1 90 . 16 GLY HA2 H 4.39 . 1 91 . 16 GLY HA3 H 3.7 . 1 92 . 17 ASN H H 7.33 . 1 93 . 17 ASN HA H 4.87 . 1 94 . 17 ASN HB2 H 3.05 . 1 95 . 17 ASN HB3 H 2.83 . 1 96 . 17 ASN HD21 H 7.84 . 1 97 . 17 ASN HD22 H 7.1 . 1 98 . 18 ASN H H 8.96 . 1 99 . 18 ASN HA H 4.27 . 1 100 . 18 ASN HB2 H 3.06 . 1 101 . 18 ASN HB3 H 2.75 . 1 102 . 18 ASN HD21 H 7.61 . 1 103 . 18 ASN HD22 H 7.04 . 1 104 . 19 ASN H H 8.44 . 1 105 . 19 ASN HA H 4.4 . 1 106 . 19 ASN HB2 H 2.91 . 1 107 . 19 ASN HB3 H 2.84 . 1 108 . 19 ASN HD21 H 7.73 . 1 109 . 19 ASN HD22 H 7.08 . 1 110 . 20 ALA H H 7.95 . 1 111 . 20 ALA HA H 4.32 . 1 112 . 20 ALA HB H 1.75 . 1 113 . 21 CYS H H 7.31 . 1 114 . 21 CYS HA H 4.18 . 1 115 . 21 CYS HB2 H 2.23 . 1 116 . 21 CYS HB3 H 2.12 . 1 117 . 22 LYS H H 8.38 . 1 118 . 22 LYS HA H 3.22 . 1 119 . 22 LYS HB2 H 1.93 . 1 120 . 22 LYS HB3 H 1.93 . 1 121 . 22 LYS HG2 H 1.31 . 1 122 . 22 LYS HG3 H 1.24 . 1 123 . 22 LYS HE2 H 3.04 . 1 124 . 22 LYS HE3 H 3.04 . 1 125 . 23 ASN H H 8.25 . 1 126 . 23 ASN HA H 4.38 . 1 127 . 23 ASN HB2 H 2.88 . 1 128 . 23 ASN HB3 H 2.83 . 1 129 . 23 ASN HD21 H 7.54 . 1 130 . 23 ASN HD22 H 6.87 . 1 131 . 24 GLN H H 8.19 . 1 132 . 24 GLN HA H 4.16 . 1 133 . 24 GLN HB2 H 2.58 . 1 134 . 24 GLN HB3 H 2.38 . 1 135 . 24 GLN HG2 H 2.58 . 1 136 . 24 GLN HG3 H 2.58 . 1 137 . 24 GLN HE21 H 7.78 . 1 138 . 24 GLN HE22 H 6.56 . 1 139 . 25 CYS H H 8.72 . 1 140 . 25 CYS HA H 4.25 . 1 141 . 25 CYS HB2 H 2.81 . 1 142 . 25 CYS HB3 H 2.52 . 1 143 . 26 ILE H H 8.31 . 1 144 . 26 ILE HA H 3.86 . 1 145 . 26 ILE HB H 1.65 . 1 146 . 26 ILE HG12 H 1.65 . 1 147 . 26 ILE HG13 H 1.42 . 1 148 . 26 ILE HG2 H 0.86 . 1 149 . 26 ILE HD1 H 0.81 . 1 150 . 27 ASN H H 8.7 . 1 151 . 27 ASN HA H 4.56 . 1 152 . 27 ASN HB2 H 2.99 . 1 153 . 27 ASN HB3 H 2.8 . 1 154 . 27 ASN HD21 H 7.53 . 1 155 . 27 ASN HD22 H 7.00 . 1 156 . 28 LEU H H 8.48 . 1 157 . 28 LEU HA H 4.75 . 1 158 . 28 LEU HB2 H 2.23 . 1 159 . 28 LEU HB3 H 1.83 . 1 160 . 28 LEU HG H 1.7 . 1 161 . 28 LEU HD1 H 0.92 . 1 162 . 28 LEU HD2 H 0.92 . 1 163 . 29 GLU H H 7.04 . 1 164 . 29 GLU HA H 4.77 . 1 165 . 29 GLU HB2 H 2.75 . 1 166 . 29 GLU HB3 H 2.65 . 1 167 . 29 GLU HG2 H 2.4 . 1 168 . 29 GLU HG3 H 2.27 . 1 169 . 30 LYS H H 7.35 . 1 170 . 30 LYS HA H 4.27 . 1 171 . 30 LYS HB2 H 2.25 . 1 172 . 30 LYS HB3 H 2.14 . 1 173 . 30 LYS HG2 H 1.46 . 1 174 . 30 LYS HG3 H 1.39 . 1 175 . 30 LYS HD2 H 1.72 . 1 176 . 30 LYS HD3 H 1.72 . 1 177 . 30 LYS HE2 H 3.06 . 1 178 . 30 LYS HE3 H 3.06 . 1 179 . 31 ALA H H 8.1 . 1 180 . 31 ALA HA H 3.96 . 1 181 . 31 ALA HB H 0.76 . 1 182 . 32 ARG H H 8.22 . 1 183 . 32 ARG HA H 4.44 . 1 184 . 32 ARG HB2 H 1.79 . 1 185 . 32 ARG HB3 H 1.61 . 1 186 . 32 ARG HG2 H 1.74 . 1 187 . 32 ARG HG3 H 1.67 . 1 188 . 32 ARG HD2 H 3.24 . 1 189 . 32 ARG HD3 H 3.24 . 1 190 . 32 ARG HE H 7.42 . 1 191 . 33 HIS H H 7.62 . 1 192 . 33 HIS HA H 4.63 . 1 193 . 33 HIS HB2 H 3.11 . 1 194 . 33 HIS HB3 H 2.56 . 1 195 . 33 HIS HD2 H 6.12 . 1 196 . 33 HIS HE1 H 7.77 . 1 197 . 34 GLY H H 6.51 . 1 198 . 34 GLY HA2 H 5.34 . 1 199 . 34 GLY HA3 H 3.85 . 1 200 . 35 SER H H 9.08 . 1 201 . 35 SER HA H 4.18 . 1 202 . 35 SER HB2 H 3.76 . 1 203 . 35 SER HB3 H 3.76 . 1 204 . 36 CYS H H 8.56 . 1 205 . 36 CYS HA H 5.45 . 1 206 . 36 CYS HB2 H 2.86 . 1 207 . 36 CYS HB3 H 2.74 . 1 208 . 37 ASN H H 9.08 . 1 209 . 37 ASN HA H 4.99 . 1 210 . 37 ASN HB2 H 2.74 . 1 211 . 37 ASN HB3 H 2.69 . 1 212 . 37 ASN HD21 H 7.78 . 1 213 . 37 ASN HD22 H 7.78 . 1 214 . 38 TYR H H 8.79 . 1 215 . 38 TYR HA H 4.24 . 1 216 . 38 TYR HB2 H 3.03 . 1 217 . 38 TYR HB3 H 2.59 . 1 218 . 38 TYR HD1 H 6.59 . 1 219 . 38 TYR HD2 H 6.59 . 1 220 . 38 TYR HE1 H 6.69 . 1 221 . 38 TYR HE2 H 6.69 . 1 222 . 39 VAL H H 7.85 . 1 223 . 39 VAL HA H 3.74 . 1 224 . 39 VAL HB H 1.93 . 1 225 . 39 VAL HG1 H 0.85 . 1 226 . 39 VAL HG2 H 0.58 . 1 227 . 40 PHE H H 8.35 . 1 228 . 40 PHE HA H 3.92 . 1 229 . 40 PHE HB2 H 3.02 . 1 230 . 40 PHE HB3 H 2.87 . 1 231 . 40 PHE HD1 H 7.3 . 1 232 . 40 PHE HD2 H 7.3 . 1 233 . 40 PHE HE1 H 7.41 . 1 234 . 40 PHE HE2 H 7.41 . 1 235 . 40 PHE HZ H 6.7 . 1 236 . 41 PRO HA H 3.85 . 1 237 . 41 PRO HB2 H 1.98 . 1 238 . 41 PRO HB3 H 0.97 . 1 239 . 41 PRO HG2 H 1.7 . 1 240 . 41 PRO HG3 H 1.49 . 1 241 . 41 PRO HD2 H 3.34 . 1 242 . 41 PRO HD3 H 3.28 . 1 243 . 42 ALA H H 8.29 . 1 244 . 42 ALA HA H 4.77 . 1 245 . 42 ALA HB H 1.33 . 1 246 . 43 HIS H H 8.61 . 1 247 . 43 HIS HA H 4.97 . 1 248 . 43 HIS HB2 H 3.31 . 1 249 . 43 HIS HB3 H 3.15 . 1 250 . 43 HIS HD2 H 8.24 . 1 251 . 43 HIS HE1 H 7.25 . 1 252 . 44 LYS H H 8.78 . 1 253 . 44 LYS HA H 4.66 . 1 254 . 44 LYS HB2 H 1.86 . 1 255 . 44 LYS HB3 H 1.54 . 1 256 . 44 LYS HG2 H 1.41 . 1 257 . 44 LYS HG3 H 1.41 . 1 258 . 44 LYS HD2 H 1.66 . 1 259 . 44 LYS HD3 H 1.66 . 1 260 . 44 LYS HE2 H 2.97 . 1 261 . 44 LYS HE3 H 2.97 . 1 262 . 44 LYS HZ H 6.78 . 1 263 . 45 CYS H H 9.09 . 1 264 . 45 CYS HA H 4.74 . 1 265 . 45 CYS HB2 H 2.21 . 1 266 . 45 CYS HB3 H 2.21 . 1 267 . 46 ILE H H 8.74 . 1 268 . 46 ILE HA H 4.17 . 1 269 . 46 ILE HB H 2.05 . 1 270 . 46 ILE HG12 H 1.53 . 1 271 . 46 ILE HG13 H 1.3 . 1 272 . 46 ILE HG2 H 0.4 . 1 273 . 46 ILE HD1 H 0.59 . 1 274 . 47 CYS H H 8.54 . 1 275 . 47 CYS HA H 5.35 . 1 276 . 47 CYS HB2 H 2.97 . 1 277 . 47 CYS HB3 H 2.72 . 1 278 . 48 TYR H H 7.89 . 1 279 . 48 TYR HA H 5.24 . 1 280 . 48 TYR HB2 H 2.69 . 1 281 . 48 TYR HB3 H 2.41 . 1 282 . 48 TYR HD1 H 6.68 . 1 283 . 48 TYR HD2 H 6.68 . 1 284 . 48 TYR HE1 H 6.75 . 1 285 . 48 TYR HE2 H 6.75 . 1 286 . 49 PHE H H 9.18 . 1 287 . 49 PHE HA H 4.94 . 1 288 . 49 PHE HB2 H 3.27 . 1 289 . 49 PHE HB3 H 2.7 . 1 290 . 49 PHE HD1 H 7.21 . 1 291 . 49 PHE HD2 H 7.21 . 1 292 . 49 PHE HE1 H 7.32 . 1 293 . 49 PHE HE2 H 7.32 . 1 294 . 49 PHE HZ H 7.42 . 1 295 . 50 PRO HA H 4.87 . 1 296 . 50 PRO HB2 H 2.38 . 1 297 . 50 PRO HB3 H 2.1 . 1 298 . 50 PRO HG2 H 2.38 . 1 299 . 50 PRO HG3 H 1.95 . 1 300 . 50 PRO HD2 H 4.11 . 1 301 . 50 PRO HD3 H 3.81 . 1 302 . 51 CYS H H 8.36 . 1 303 . 51 CYS HA H 4.54 . 1 304 . 51 CYS HB2 H 3.37 . 1 305 . 51 CYS HB3 H 3.18 . 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant _Saveframe_category coupling_constants _Details ; 3JHNHA coupling constants were measured at two transforms, one phased in pure absorption and the other in pure dispersion, of the DQF-COSY spectrum. From these values the real coupling constants were calculated according to Kim, Y. and Prestegard, J.H. (1989) J. Magn. Reson. 84, 9-13 ; loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Spectrometer_frequency_1H . _Mol_system_component_name Rs-AFP1 _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 1 PCA H 1 PCA HA 8.9 . . 0.1 2 3JHNHA 2 LYS H 2 LYS HA 4.7 . . 0.1 3 3JHNHA 3 LEU H 3 LEU HA 9.7 . . 0.1 4 3JHNHA 4 CYS H 4 CYS HA 9.5 . . 0.1 5 3JHNHA 5 GLU H 5 GLU HA 7.5 . . 0.1 6 3JHNHA 6 ARG H 6 ARG HA 8.4 . . 0.1 7 3JHNHA 8 SER H 8 SER HA 3.9 . . 0.1 8 3JHNHA 10 THR H 10 THR HA 10.1 . . 0.1 9 3JHNHA 11 TRP H 11 TRP HA 8.2 . . 0.1 10 3JHNHA 12 SER H 12 SER HA 11.9 . . 0.1 11 3JHNHA 14 VAL H 14 VAL HA 7.3 . . 0.1 12 3JHNHA 15 CYS H 15 CYS HA 9.3 . . 0.1 13 3JHNHA 17 ASN H 17 ASN HA 9.1 . . 0.1 14 3JHNHA 18 ASN H 18 ASN HA 5.2 . . 0.1 15 3JHNHA 19 ASN H 19 ASN HA 5.3 . . 0.1 16 3JHNHA 20 ALA H 20 ALA HA 6.4 . . 0.1 17 3JHNHA 21 CYS H 21 CYS HA 7.7 . . 0.1 18 3JHNHA 22 LYS H 22 LYS HA 4.9 . . 0.1 19 3JHNHA 23 ASN H 23 ASN HA 5.1 . . 0.1 20 3JHNHA 24 GLN H 24 GLN HA 4.9 . . 0.1 21 3JHNHA 25 CYS H 25 CYS HA 5.5 . . 0.1 22 3JHNHA 26 ILE H 26 ILE HA 4.8 . . 0.1 23 3JHNHA 27 ASN H 27 ASN HA 6.2 . . 0.1 24 3JHNHA 28 LEU H 28 LEU HA 9.9 . . 0.1 25 3JHNHA 29 GLU H 29 GLU HA 10.9 . . 0.1 26 3JHNHA 30 LYS H 30 LYS HA 7.9 . . 0.1 27 3JHNHA 31 ALA H 31 ALA HA 7.3 . . 0.1 28 3JHNHA 32 ARG H 32 ARG HA 8.5 . . 0.1 29 3JHNHA 33 HIS H 33 HIS HA 6.1 . . 0.1 30 3JHNHA 35 SER H 35 SER HA 6.0 . . 0.1 31 3JHNHA 36 CYS H 36 CYS HA 10.1 . . 0.1 32 3JHNHA 37 ASN H 37 ASN HA 9.9 . . 0.1 33 3JHNHA 38 TYR H 38 TYR HA 8.7 . . 0.1 34 3JHNHA 39 VAL H 39 VAL HA 7.0 . . 0.1 35 3JHNHA 40 PHE H 40 PHE HA 4.3 . . 0.1 36 3JHNHA 42 ALA H 42 ALA HA 9.4 . . 0.1 37 3JHNHA 43 HIS H 43 HIS HA 8.9 . . 0.1 38 3JHNHA 44 LYS H 44 LYS HA 9.4 . . 0.1 39 3JHNHA 45 CYS H 45 CYS HA 9.2 . . 0.1 40 3JHNHA 46 ILE H 46 ILE HA 11.3 . . 0.1 41 3JHNHA 47 CYS H 47 CYS HA 10.7 . . 0.1 42 3JHNHA 48 TYR H 48 TYR HA 9.9 . . 0.1 43 3JHNHA 49 PHE H 49 PHE HA 9.7 . . 0.1 44 3JHNHA 51 CYS H 51 CYS HA 6.3 . . 0.1 stop_ save_