data_4163 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments and Interproton 3JNHA and 3JHAHB Coupling Constants of Aesculus hippocastanum Antimicrobial Protein 1 (Ah-AMP1), a Plant Defensin Isolated from Horse Chestnuts. ; _BMRB_accession_number 4163 _BMRB_flat_file_name bmr4163.str _Entry_type original _Submission_date 1998-07-15 _Accession_date 1998-07-15 _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 . . 3 Borremans Frans . . 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" 303 "coupling constants" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-02-25 original author . stop_ _Original_release_date 2000-02-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Fant, F., Vranken, W., and Borremans F., "The Three-dimensional Solution Structure of Aesculus hippocastanum Antimicrobial Protein 1 Determined by 1H Nuclear Magnetic Resonance," Proteins 37, 388-403 (1999). ; _Citation_title ; The Three-dimensional Solution Structure of Aesculus hippocastanum Antimicrobial Protein 1 Determined by 1H Nuclear Magnetic Resonance ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20058644 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fant Franky . . 2 Vranken Wim . . 3 Borremans Frans . . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 37 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 388 _Page_last 403 _Year 1999 _Details . loop_ _Keyword 'Aesculus hippocastanum' Ah-AMP1 antimicrobial defensin NMR 'nuclear magnetic resonance' 'plant defensin' protein stop_ save_ ################################## # Molecular system description # ################################## save_system_Ah-AMP1 _Saveframe_category molecular_system _Mol_system_name 'Aesculus hippocastanum Antimicrobial Protein 1' _Abbreviation_common Ah-AMP1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ah-AMP1 $Ah-AMP1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function antimicrobial 'non-morphogenic class' 'plant defensin' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ah-AMP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Aesculus hippocastanum Antimicrobial Protein 1' _Abbreviation_common Ah-AMP1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; LCNERPSQTWSGNCGNTAHC DKQCQDWEKASHGACHKREN HWKCFCYFNC ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 CYS 3 ASN 4 GLU 5 ARG 6 PRO 7 SER 8 GLN 9 THR 10 TRP 11 SER 12 GLY 13 ASN 14 CYS 15 GLY 16 ASN 17 THR 18 ALA 19 HIS 20 CYS 21 ASP 22 LYS 23 GLN 24 CYS 25 GLN 26 ASP 27 TRP 28 GLU 29 LYS 30 ALA 31 SER 32 HIS 33 GLY 34 ALA 35 CYS 36 HIS 37 LYS 38 ARG 39 GLU 40 ASN 41 HIS 42 TRP 43 LYS 44 CYS 45 PHE 46 CYS 47 TYR 48 PHE 49 ASN 50 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1BK8 "Determination Of The Three-Dimensional Solution Structure Of Aesculus Hippocastanum Antimicrobial Protein 1 (Ah- Amp1) By 1h Nm" 100.00 50 100.00 100.00 1.14e-27 GB AAB34970 "defensin Ah-AMP1=cysteine-rich antimicrobial protein [Aesculus hippocastanum, seeds, Peptide, 50 aa]" 100.00 50 100.00 100.00 1.14e-27 SP Q7M1F3 "RecName: Full=Defensin-like protein 1; AltName: Full=Cysteine-rich antimicrobial protein 1; AltName: Full=Defensin AMP1; Short=" 100.00 50 100.00 100.00 1.14e-27 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ah-AMP1 'horse chestnuts' 43364 Eukaryota Viridiplantae Aesculus hippocastanum 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 $Ah-AMP1 '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 $Ah-AMP1 1.3 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name PRONTO _Version 921101 loop_ _Vendor _Address _Electronic_address 'Carlsberg A/S and CRI A/S' 'gamle carlsberg vej 10, DK-2500 Valby' fmp@crc.dk stop_ loop_ _Task 'assignment and integration' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AM _Field_strength 500 _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 4.1 . n/a temperature 292.5 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 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_assigned_chemical_shifts_one _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 Ah-AMP1 _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 LEU HA H 4.19 0.01 1 2 . 1 LEU HB2 H 1.77 0.01 1 3 . 1 LEU HB3 H 1.84 0.01 1 4 . 1 LEU HG H 1.84 0.01 1 5 . 1 LEU HD1 H 1.00 0.01 1 6 . 1 LEU HD2 H 1.00 0.01 1 7 . 2 CYS H H 8.89 0.01 1 8 . 2 CYS HA H 4.74 0.01 1 9 . 2 CYS HB2 H 3.20 0.01 1 10 . 2 CYS HB3 H 3.14 0.01 1 11 . 3 ASN H H 9.50 0.01 1 12 . 3 ASN HA H 5.06 0.01 1 13 . 3 ASN HB2 H 2.87 0.01 1 14 . 3 ASN HB3 H 2.82 0.01 1 15 . 3 ASN HD21 H 7.75 0.01 1 16 . 3 ASN HD22 H 7.10 0.01 1 17 . 4 GLU H H 9.01 0.01 1 18 . 4 GLU HA H 4.44 0.01 1 19 . 4 GLU HB2 H 2.06 0.01 1 20 . 4 GLU HB3 H 2.06 0.01 1 21 . 4 GLU HG2 H 1.89 0.01 1 22 . 4 GLU HG3 H 1.62 0.01 1 23 . 5 ARG H H 9.38 0.01 1 24 . 5 ARG HA H 5.14 0.01 1 25 . 5 ARG HB2 H 1.98 0.01 1 26 . 5 ARG HB3 H 1.75 0.01 1 27 . 5 ARG HG2 H 1.75 0.01 1 28 . 5 ARG HG3 H 1.62 0.01 1 29 . 5 ARG HD2 H 3.13 0.01 1 30 . 5 ARG HD3 H 2.99 0.01 1 31 . 5 ARG HE H 7.14 0.01 1 32 . 6 PRO HA H 4.14 0.01 1 33 . 6 PRO HB2 H 2.22 0.01 1 34 . 6 PRO HB3 H 1.76 0.01 1 35 . 6 PRO HG2 H 2.20 0.01 1 36 . 6 PRO HG3 H 2.10 0.01 1 37 . 6 PRO HD2 H 4.08 0.01 1 38 . 6 PRO HD3 H 3.75 0.01 1 39 . 7 SER H H 8.33 0.01 1 40 . 7 SER HA H 3.92 0.01 1 41 . 7 SER HB2 H 3.51 0.01 1 42 . 7 SER HB3 H 4.69 0.01 1 43 . 8 GLN H H 10.48 0.01 1 44 . 8 GLN HA H 4.42 0.01 1 45 . 8 GLN HB2 H 2.31 0.01 1 46 . 8 GLN HB3 H 1.94 0.01 1 47 . 8 GLN HG2 H 2.57 0.01 1 48 . 8 GLN HG3 H 2.45 0.01 1 49 . 8 GLN HE21 H 7.60 0.01 1 50 . 8 GLN HE22 H 7.05 0.01 1 51 . 9 THR H H 8.36 0.01 1 52 . 9 THR HA H 4.43 0.01 1 53 . 9 THR HB H 4.22 0.01 1 54 . 9 THR HG2 H 1.16 0.01 1 55 . 10 TRP H H 8.09 0.01 1 56 . 10 TRP HA H 4.14 0.01 1 57 . 10 TRP HB2 H 3.15 0.01 1 58 . 10 TRP HB3 H 3.03 0.01 1 59 . 10 TRP HD1 H 7.10 0.01 1 60 . 10 TRP HE1 H 8.69 0.01 1 61 . 10 TRP HE3 H 7.33 0.01 1 62 . 10 TRP HZ2 H 7.81 0.01 1 63 . 10 TRP HZ3 H 6.58 0.01 1 64 . 10 TRP HH2 H 7.19 0.01 1 65 . 11 SER H H 7.41 0.01 1 66 . 11 SER HA H 4.65 0.01 1 67 . 11 SER HB2 H 3.56 0.01 1 68 . 11 SER HB3 H 3.56 0.01 1 69 . 12 GLY H H 8.38 0.01 1 70 . 12 GLY HA2 H 4.10 0.01 1 71 . 12 GLY HA3 H 3.94 0.01 1 72 . 13 ASN H H 8.89 0.01 1 73 . 13 ASN HA H 4.69 0.01 1 74 . 13 ASN HB2 H 2.92 0.01 1 75 . 13 ASN HB3 H 2.83 0.01 1 76 . 13 ASN HD21 H 7.86 0.01 1 77 . 13 ASN HD22 H 7.10 0.01 1 78 . 14 CYS H H 7.97 0.01 1 79 . 14 CYS HA H 4.88 0.01 1 80 . 14 CYS HB2 H 3.16 0.01 1 81 . 14 CYS HB3 H 1.84 0.01 1 82 . 15 GLY H H 8.28 0.01 1 83 . 15 GLY HA2 H 4.11 0.01 1 84 . 15 GLY HA3 H 3.56 0.01 1 85 . 16 ASN H H 7.04 0.01 1 86 . 16 ASN HA H 4.77 0.01 1 87 . 16 ASN HB2 H 2.87 0.01 1 88 . 16 ASN HB3 H 2.65 0.01 1 89 . 16 ASN HD21 H 7.60 0.01 1 90 . 16 ASN HD22 H 6.89 0.01 1 91 . 17 THR H H 9.06 0.01 1 92 . 17 THR HA H 4.18 0.01 1 93 . 17 THR HB H 4.05 0.01 1 94 . 17 THR HG2 H 1.36 0.01 1 95 . 18 ALA H H 8.27 0.01 1 96 . 18 ALA HA H 4.41 0.01 1 97 . 18 ALA HB H 1.54 0.01 1 98 . 19 HIS H H 8.09 0.01 1 99 . 19 HIS HA H 4.67 0.01 1 100 . 19 HIS HB2 H 3.62 0.01 1 101 . 19 HIS HB3 H 3.47 0.01 1 102 . 19 HIS HD2 H 7.23 0.01 1 103 . 19 HIS HE1 H 8.51 0.01 1 104 . 20 CYS H H 7.45 0.01 1 105 . 20 CYS HA H 4.15 0.01 1 106 . 20 CYS HB2 H 2.41 0.01 1 107 . 20 CYS HB3 H 2.12 0.01 1 108 . 21 ASP H H 8.73 0.01 1 109 . 21 ASP HA H 3.95 0.01 1 110 . 21 ASP HB2 H 3.13 0.01 1 111 . 21 ASP HB3 H 2.96 0.01 1 112 . 22 LYS H H 7.87 0.01 1 113 . 22 LYS HA H 3.95 0.01 1 114 . 22 LYS HB2 H 1.96 0.01 1 115 . 22 LYS HB3 H 1.96 0.01 1 116 . 22 LYS HG2 H 1.54 0.01 1 117 . 22 LYS HG3 H 1.47 0.01 1 118 . 22 LYS HD2 H 1.70 0.01 1 119 . 22 LYS HD3 H 1.70 0.01 1 120 . 22 LYS HE2 H 3.04 0.01 1 121 . 22 LYS HE3 H 3.04 0.01 1 122 . 23 GLN H H 8.35 0.01 1 123 . 23 GLN HA H 3.91 0.01 1 124 . 23 GLN HB2 H 2.34 0.01 1 125 . 23 GLN HB3 H 2.20 0.01 1 126 . 23 GLN HG2 H 2.181 0.01 1 127 . 23 GLN HG3 H 1.93 0.01 1 128 . 23 GLN HE21 H 7.69 0.01 1 129 . 23 GLN HE22 H 6.23 0.01 1 130 . 24 CYS H H 8.73 0.01 1 131 . 24 CYS HA H 4.23 0.01 1 132 . 24 CYS HB2 H 2.92 0.01 1 133 . 24 CYS HB3 H 2.46 0.01 1 134 . 25 GLN H H 8.19 0.01 1 135 . 25 GLN HA H 4.32 0.01 1 136 . 25 GLN HB2 H 2.06 0.01 1 137 . 25 GLN HB3 H 2.01 0.01 1 138 . 25 GLN HG2 H 2.40 0.01 1 139 . 25 GLN HG3 H 2.40 0.01 1 140 . 25 GLN HE21 H 7.55 0.01 1 141 . 25 GLN HE22 H 6.75 0.01 1 142 . 26 ASP H H 9.11 0.01 1 143 . 26 ASP HA H 4.45 0.01 1 144 . 26 ASP HB2 H 2.72 0.01 1 145 . 26 ASP HB3 H 2.43 0.01 1 146 . 27 TRP H H 8.65 0.01 1 147 . 27 TRP HA H 5.10 0.01 1 148 . 27 TRP HB2 H 3.56 0.01 1 149 . 27 TRP HB3 H 3.43 0.01 1 150 . 27 TRP HD1 H 7.18 0.01 1 151 . 27 TRP HE1 H 10.18 0.01 1 152 . 27 TRP HE3 H 7.66 0.01 1 153 . 27 TRP HZ2 H 7.51 0.01 1 154 . 27 TRP HZ3 H 7.11 0.01 1 155 . 27 TRP HH2 H 7.24 0.01 1 156 . 28 GLU H H 7.19 0.01 1 157 . 28 GLU HA H 4.92 0.01 1 158 . 28 GLU HB2 H 2.83 0.01 1 159 . 28 GLU HB3 H 2.65 0.01 1 160 . 28 GLU HG2 H 2.48 0.01 1 161 . 28 GLU HG3 H 2.42 0.01 1 162 . 29 LYS H H 7.60 0.01 1 163 . 29 LYS HA H 4.21 0.01 1 164 . 29 LYS HB2 H 2.24 0.01 1 165 . 29 LYS HB3 H 2.17 0.01 1 166 . 29 LYS HG2 H 1.48 0.01 1 167 . 29 LYS HG3 H 1.42 0.01 1 168 . 29 LYS HD2 H 1.73 0.01 1 169 . 29 LYS HD3 H 1.73 0.01 1 170 . 29 LYS HE2 H 3.06 0.01 1 171 . 29 LYS HE3 H 3.06 0.01 1 172 . 29 LYS HZ H 7.59 0.01 1 173 . 30 ALA H H 7.89 0.01 1 174 . 30 ALA HA H 4.08 0.01 1 175 . 30 ALA HB H 0.65 0.01 1 176 . 31 SER H H 8.48 0.01 1 177 . 31 SER HA H 4.32 0.01 1 178 . 31 SER HB2 H 3.82 0.01 1 179 . 31 SER HB3 H 3.71 0.01 1 180 . 32 HIS H H 7.60 0.01 1 181 . 32 HIS HA H 5.01 0.01 1 182 . 32 HIS HB2 H 3.51 0.01 1 183 . 32 HIS HB3 H 3.18 0.01 1 184 . 32 HIS HD2 H 6.78 0.01 1 185 . 32 HIS HE1 H 8.49 0.01 1 186 . 33 GLY H H 9.97 0.01 1 187 . 33 GLY HA2 H 5.75 0.01 1 188 . 33 GLY HA3 H 4.11 0.01 1 189 . 34 ALA H H 9.65 0.01 1 190 . 34 ALA HA H 4.46 0.01 1 191 . 34 ALA HB H 1.30 0.01 1 192 . 35 CYS H H 8.01 0.01 1 193 . 35 CYS HA H 5.83 0.01 1 194 . 35 CYS HB2 H 3.11 0.01 1 195 . 35 CYS HB3 H 2.58 0.01 1 196 . 36 HIS H H 9.77 0.01 1 197 . 36 HIS HA H 5.26 0.01 1 198 . 36 HIS HB2 H 3.13 0.01 1 199 . 36 HIS HB3 H 2.19 0.01 1 200 . 36 HIS HD2 H 6.92 0.01 1 201 . 36 HIS HE1 H 9.63 0.01 1 202 . 37 LYS H H 8.45 0.01 1 203 . 37 LYS HA H 4.23 0.01 1 204 . 37 LYS HB2 H 1.14 0.01 1 205 . 37 LYS HB3 H -0.55 0.01 1 206 . 37 LYS HG2 H 0.57 0.01 1 207 . 37 LYS HG3 H -0.06 0.01 1 208 . 37 LYS HD2 H 1.25 0.01 1 209 . 37 LYS HD3 H 1.25 0.01 1 210 . 37 LYS HE2 H 2.67 0.01 1 211 . 37 LYS HE3 H 2.59 0.01 1 212 . 37 LYS HZ H 7.57 0.01 1 213 . 38 ARG H H 8.95 0.01 1 214 . 38 ARG HA H 4.58 0.01 1 215 . 38 ARG HB2 H 1.85 0.01 1 216 . 38 ARG HB3 H 1.76 0.01 1 217 . 38 ARG HG2 H 1.85 0.01 1 218 . 38 ARG HG3 H 1.33 0.01 1 219 . 38 ARG HD2 H 3.20 0.01 1 220 . 38 ARG HD3 H 3.07 0.01 1 221 . 38 ARG HE H 6.92 0.01 1 222 . 39 GLU H H 9.46 0.01 1 223 . 39 GLU HA H 3.85 0.01 1 224 . 39 GLU HB2 H 2.20 0.01 1 225 . 39 GLU HB3 H 2.20 0.01 1 226 . 39 GLU HG2 H 2.33 0.01 1 227 . 39 GLU HG3 H 2.27 0.01 1 228 . 40 ASN H H 8.81 0.01 1 229 . 40 ASN HA H 4.03 0.01 1 230 . 40 ASN HB2 H 2.92 0.01 1 231 . 40 ASN HB3 H 2.76 0.01 1 232 . 40 ASN HD21 H 7.54 0.01 1 233 . 40 ASN HD22 H 6.94 0.01 1 234 . 41 HIS H H 7.89 0.01 1 235 . 41 HIS HA H 5.01 0.01 1 236 . 41 HIS HB2 H 3.38 0.01 1 237 . 41 HIS HB3 H 3.08 0.01 1 238 . 41 HIS HD2 H 7.47 0.01 1 239 . 41 HIS HE1 H 8.73 0.01 1 240 . 42 TRP H H 9.33 0.01 1 241 . 42 TRP HA H 4.78 0.01 1 242 . 42 TRP HB2 H 3.39 0.01 1 243 . 42 TRP HB3 H 3.27 0.01 1 244 . 42 TRP HD1 H 7.39 0.01 1 245 . 42 TRP HE1 H 10.32 0.01 1 246 . 42 TRP HE3 H 7.22 0.01 1 247 . 42 TRP HZ2 H 7.59 0.01 1 248 . 42 TRP HZ3 H 7.02 0.01 1 249 . 42 TRP HH2 H 7.32 0.01 1 250 . 43 LYS H H 9.14 0.01 1 251 . 43 LYS HA H 4.71 0.01 1 252 . 43 LYS HB2 H 1.66 0.01 1 253 . 43 LYS HB3 H 1.66 0.01 1 254 . 43 LYS HG2 H 1.49 0.01 1 255 . 43 LYS HG3 H 1.39 0.01 1 256 . 43 LYS HD2 H 1.73 0.01 1 257 . 43 LYS HD3 H 1.73 0.01 1 258 . 43 LYS HE2 H 2.96 0.01 1 259 . 43 LYS HE3 H 2.93 0.01 1 260 . 44 CYS H H 9.19 0.01 1 261 . 44 CYS HA H 4.82 0.01 1 262 . 44 CYS HB2 H 2.21 0.01 1 263 . 44 CYS HB3 H 1.84 0.01 1 264 . 45 PHE H H 8.72 0.01 1 265 . 45 PHE HA H 4.55 0.01 1 266 . 45 PHE HB2 H 3.09 0.01 1 267 . 45 PHE HB3 H 2.56 0.01 1 268 . 45 PHE HD1 H 7.11 0.01 1 269 . 45 PHE HD2 H 7.11 0.01 1 270 . 45 PHE HE1 H 7.20 0.01 1 271 . 45 PHE HE2 H 7.20 0.01 1 272 . 45 PHE HZ H 7.31 0.01 1 273 . 46 CYS H H 9.02 0.01 1 274 . 46 CYS HA H 5.34 0.01 1 275 . 46 CYS HB2 H 2.99 0.01 1 276 . 46 CYS HB3 H 2.67 0.01 1 277 . 47 TYR H H 8.37 0.01 1 278 . 47 TYR HA H 5.15 0.01 1 279 . 47 TYR HB2 H 2.59 0.01 1 280 . 47 TYR HB3 H 1.86 0.01 1 281 . 47 TYR HD1 H 6.73 0.01 1 282 . 47 TYR HD2 H 6.73 0.01 1 283 . 47 TYR HE1 H 6.86 0.01 1 284 . 47 TYR HE2 H 6.86 0.01 1 285 . 48 PHE H H 9.10 0.01 1 286 . 48 PHE HA H 4.91 0.01 1 287 . 48 PHE HB2 H 3.29 0.01 1 288 . 48 PHE HB3 H 2.83 0.01 1 289 . 48 PHE HD1 H 7.31 0.01 1 290 . 48 PHE HD2 H 7.31 0.01 1 291 . 48 PHE HE1 H 7.42 0.01 1 292 . 48 PHE HE2 H 7.42 0.01 1 293 . 48 PHE HZ H 7.42 0.01 3 294 . 49 ASN H H 9.67 0.01 1 295 . 49 ASN HA H 4.49 0.01 1 296 . 49 ASN HB2 H 3.17 0.01 1 297 . 49 ASN HB3 H 3.17 0.01 1 298 . 49 ASN HD21 H 7.82 0.01 1 299 . 49 ASN HD22 H 7.01 0.01 1 300 . 50 CYS H H 7.70 0.01 1 301 . 50 CYS HA H 4.35 0.01 1 302 . 50 CYS HB2 H 3.35 0.01 1 303 . 50 CYS HB3 H 3.09 0.01 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_one _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 couplingconstants 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 500 _Mol_system_component_name Ah-AMP1 _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 CYS H 2 CYS HA 6.3 . . 0.1 2 3JHNHA 3 ASN H 3 ASN HA 9.1 . . 0.1 3 3JHNHA 4 GLU H 4 GLU HA 9.0 . . 0.1 4 3JHNHA 5 ARG H 5 ARG HA 8.8 . . 0.1 5 3JHNHA 8 GLN H 8 GLN HA 8.4 . . 0.1 6 3JHNHA 9 THR H 9 THR HA 8.0 . . 0.1 7 3JHNHA 10 TRP H 10 TRP HA 7.9 . . 0.1 8 3JHNHA 11 SER H 11 SER HA 8.4 . . 0.1 9 3JHNHA 13 ASN H 13 ASN HA 5.9 . . 0.1 10 3JHNHA 16 ASN H 16 ASN HA 8.4 . . 0.1 11 3JHNHA 17 THR H 17 THR HA 1.9 . . 0.1 12 3JHNHA 18 ALA H 18 ALA HA 5.2 . . 0.1 13 3JHNHA 19 HIS H 19 HIS HA 4.7 . . 0.1 14 3JHNHA 20 CYS H 20 CYS HA 2.5 . . 0.1 15 3JHNHA 21 ASP H 21 ASP HA 7.5 . . 0.1 16 3JHNHA 22 LYS H 22 LYS HA 5.2 . . 0.1 17 3JHNHA 23 GLN H 23 GLN HA 2.4 . . 0.1 18 3JHNHA 24 CYS H 24 CYS HA 4.3 . . 0.1 19 3JHNHA 25 GLN H 25 GLN HA 9.1 . . 0.1 20 3JHNHA 26 ASP H 26 ASP HA 2.0 . . 0.1 21 3JHNHA 27 TRP H 27 TRP HA 8.4 . . 0.1 22 3JHNHA 28 GLU H 28 GLU HA 8.8 . . 0.1 23 3JHNHA 29 LYS H 29 LYS HA 1.4 . . 0.1 24 3JHNHA 30 ALA H 30 ALA HA 8.8 . . 0.1 25 3JHNHA 31 SER H 31 SER HA 1.4 . . 0.1 26 3JHNHA 32 HIS H 32 HIS HA 5.8 . . 0.1 27 3JHNHA 35 CYS H 35 CYS HA 8.4 . . 0.1 28 3JHNHA 36 HIS H 36 HIS HA 5.2 . . 0.1 29 3JHNHA 37 LYS H 37 LYS HA 9.6 . . 0.1 30 3JHNHA 38 ARG H 38 ARG HA 9.6 . . 0.1 31 3JHNHA 39 GLU H 39 GLU HA 9.8 . . 0.1 32 3JHNHA 40 ASN H 40 ASN HA 3.2 . . 0.1 33 3JHNHA 41 HIS H 41 HIS HA 9.6 . . 0.1 34 3JHNHA 42 TRP H 42 TRP HA 1.4 . . 0.1 35 3JHNHA 43 LYS H 43 LYS HA 12.9 . . 0.1 36 3JHNHA 45 PHE H 45 PHE HA 9.6 . . 0.1 37 3JHNHA 46 CYS H 46 CYS HA 8.4 . . 0.1 38 3JHNHA 47 TYR H 47 TYR HA 8.4 . . 0.1 39 3JHNHA 50 CYS H 50 CYS HA 9.8 . . 0.1 stop_ save_