data_15174 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, alpha-13C Chemical Shift Assignments for [L-Phe44]iota-RXIA ; _BMRB_accession_number 15174 _BMRB_flat_file_name bmr15174.str _Entry_type new _Submission_date 2007-03-15 _Accession_date 2007-03-15 _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 Buczek Olga . . 2 Wei Daxiu . . 3 Babon Jeffrey J. . 4 Yang Xiaodong . . 5 Fiedler Brain . . 6 Yoshikami Doju . . 7 Olivera Baldomero M. . 8 Bulaj Grzegorz . . 9 Norton Raymond S. . 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" 244 "13C chemical shifts" 44 "coupling constants" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-04-21 update BMRB 'update atoms of HYP' 2007-10-24 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15175 [D-Phe44]iota-RXIA stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and sodium channel activity of an excitatory I1-superfamily conotoxin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17696362 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buczek Olga . . 2 Wei Daxiu . . 3 Babon Jeffrey J. . 4 Yang Xiaodong . . 5 Fiedler Brain . . 6 Chen P. . . 7 Yoshikami Doju . . 8 Olivera Baldomero M. . 9 Bulaj Grzegorz . . 10 Norton Raymond S. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 46 _Journal_issue 35 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9929 _Page_last 9940 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '[L-Phe44]iota-RXIA (r11a)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label iota-RXIA $[L-Phe44]iota-RXIA_(r11a) stop_ _System_molecular_weight . _System_physical_state denatured _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_[L-Phe44]iota-RXIA_(r11a) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common [L-Phe44]iota-RXIA_(r11a) _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; GXSFCKADEKXCEYHADCCN CCLSGICAXSTNWILPGCST SSFFKI ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HYP 3 SER 4 PHE 5 CYS 6 LYS 7 ALA 8 ASP 9 GLU 10 LYS 11 HYP 12 CYS 13 GLU 14 TYR 15 HIS 16 ALA 17 ASP 18 CYS 19 CYS 20 ASN 21 CYS 22 CYS 23 LEU 24 SER 25 GLY 26 ILE 27 CYS 28 ALA 29 HYP 30 SER 31 THR 32 ASN 33 TRP 34 ILE 35 LEU 36 PRO 37 GLY 38 CYS 39 SER 40 THR 41 SER 42 SER 43 PHE 44 PHE 45 LYS 46 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 15175 [D-Phe44]iota-RXIA 100.00 46 100.00 100.00 8.90e-21 PDB 2JRY "Structure And Sodium Channel Activity Of An Excitatory I1- Superfamily Conotoxin" 100.00 46 97.83 97.83 9.79e-20 PDB 2JTU "Nmr Structure Of Iota-Rxia(38)" 82.61 38 100.00 100.00 3.18e-15 PDB 2P4L "Structure And Sodium Channel Activity Of An Excitatory I1- Superfamily Conotoxin" 100.00 46 100.00 100.00 8.90e-21 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_HYP _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 4-HYDROXYPROLINE _BMRB_code . _PDB_code HYP _Standard_residue_derivative . _Molecular_mass 131.130 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:36:58 2009 ; 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 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OD1 OD1 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HD1 HD1 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 C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG OD1 ? ? SING CG HG ? ? SING CD HD22 ? ? SING CD HD23 ? ? SING OD1 HD1 ? ? SING OXT HXT ? ? stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name 1 disulphide iota-RXIA 5 CYS SG iota-RXIA 19 CYS SG 1 disulphide iota-RXIA 12 CYS SG iota-RXIA 22 CYS SG 1 disulphide iota-RXIA 18 CYS SG iota-RXIA 27 CYS SG 1 disulphide iota-RXIA 21 CYS SG iota-RXIA 38 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $[L-Phe44]iota-RXIA_(r11a) . . . . . . 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 $[L-Phe44]iota-RXIA_(r11a) 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_[L-Phe44]iota-RXIA_(r11a)sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $[L-Phe44]iota-RXIA_(r11a) 1.1 mM 'natural abundance' H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $[L-Phe44]iota-RXIA_(r11a)sample save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $[L-Phe44]iota-RXIA_(r11a)sample save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $[L-Phe44]iota-RXIA_(r11a)sample save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $[L-Phe44]iota-RXIA_(r11a)sample save_ ####################### # Sample conditions # ####################### save_[L-Phe44]iota-RXIA _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 5.9 . pH pressure 1 . atm 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 H H 1 protons ppm 0 internal indirect . . . 1.0 C C 13 alpha-carbon ppm 0 internal indirect . . . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $[L-Phe44]iota-RXIA_(r11a)sample stop_ _Sample_conditions_label $[L-Phe44]iota-RXIA _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name iota-RXIA _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 1 GLY HA2 H 3.93 0.02 2 2 1 1 GLY HA3 H 4.02 0.02 2 3 1 1 GLY CA C 43.5 0.02 1 4 2 2 HYP HA H 4.5 0.02 1 5 2 2 HYP HB2 H 1.99 0.02 2 6 2 2 HYP HB3 H 2.04 0.02 2 7 2 2 HYP CA C 60.8 0.02 1 8 3 3 SER H H 8.56 0.02 1 9 3 3 SER HA H 4.39 0.02 1 10 3 3 SER HB2 H 3.8 0.02 1 11 3 3 SER HB3 H 3.8 0.02 1 12 3 3 SER CA C 58.7 0.02 1 13 4 4 PHE H H 8.22 0.02 1 14 4 4 PHE HA H 4.73 0.02 1 15 4 4 PHE HB2 H 3.02 0.02 2 16 4 4 PHE HB3 H 3.17 0.02 2 17 4 4 PHE HD1 H 7.36 0.02 1 18 4 4 PHE HD2 H 7.36 0.02 1 19 4 4 PHE HE1 H 7.26 0.02 1 20 4 4 PHE HE2 H 7.26 0.02 1 21 4 4 PHE CA C 57.5 0.02 1 22 5 5 CYS H H 7.99 0.02 1 23 5 5 CYS HA H 4.51 0.02 1 24 5 5 CYS HB2 H 2.8 0.02 2 25 5 5 CYS HB3 H 3.04 0.02 2 26 5 5 CYS CA C 54.3 0.02 1 27 6 6 LYS H H 8.74 0.02 1 28 6 6 LYS HA H 4.34 0.02 1 29 6 6 LYS HB2 H 1.75 0.02 2 30 6 6 LYS HB3 H 2.16 0.02 2 31 6 6 LYS HG2 H 1.48 0.02 2 32 6 6 LYS HG3 H 1.58 0.02 2 33 6 6 LYS HD2 H 1.6 0.02 1 34 6 6 LYS HD3 H 1.6 0.02 1 35 6 6 LYS HE2 H 3.07 0.02 1 36 6 6 LYS HE3 H 3.07 0.02 1 37 6 6 LYS CA C 57.4 0.02 1 38 7 7 ALA H H 8.42 0.02 1 39 7 7 ALA HA H 4.09 0.02 1 40 7 7 ALA HB H 1.44 0.02 1 41 7 7 ALA CA C 51.4 0.02 1 42 8 8 ASP H H 8.17 0.02 1 43 8 8 ASP HA H 4.1 0.02 1 44 8 8 ASP HB2 H 2.55 0.02 2 45 8 8 ASP HB3 H 2.74 0.02 2 46 8 8 ASP CA C 51.4 0.02 1 47 9 9 GLU H H 9.21 0.02 1 48 9 9 GLU HA H 3.8 0.02 1 49 9 9 GLU HB2 H 2.23 0.02 2 50 9 9 GLU HB3 H 2.29 0.02 2 51 9 9 GLU HG2 H 2.6 0.02 1 52 9 9 GLU HG3 H 2.6 0.02 1 53 9 9 GLU CA C 58.2 0.02 1 54 10 10 LYS H H 7.5 0.02 1 55 10 10 LYS HA H 4.7 0.02 1 56 10 10 LYS HB2 H 1.76 0.02 2 57 10 10 LYS HB3 H 2.04 0.02 2 58 10 10 LYS HG2 H 1.48 0.02 2 59 10 10 LYS HG3 H 1.57 0.02 2 60 10 10 LYS HD2 H 1.69 0.02 1 61 10 10 LYS HD3 H 1.69 0.02 1 62 10 10 LYS HE2 H 3.04 0.02 1 63 10 10 LYS HE3 H 3.04 0.02 1 64 10 10 LYS CA C 53.7 0.02 1 65 11 11 HYP HA H 4.62 0.02 1 66 11 11 HYP HB2 H 2 0.02 2 67 11 11 HYP HB3 H 2.39 0.02 2 68 11 11 HYP HG H 5.18 0.02 1 69 11 11 HYP HD22 H 3.8 0.02 2 70 11 11 HYP HD23 H 3.9 0.02 2 71 11 11 HYP CA C 61.1 0.02 1 72 12 12 CYS H H 8.29 0.02 1 73 12 12 CYS HA H 4.81 0.02 1 74 12 12 CYS HB2 H 3.1 0.02 2 75 12 12 CYS HB3 H 3.17 0.02 2 76 12 12 CYS CA C 54.4 0.02 1 77 13 13 GLU H H 8.79 0.02 1 78 13 13 GLU HA H 4.16 0.02 1 79 13 13 GLU HB2 H 1.44 0.02 2 80 13 13 GLU HB3 H 1.63 0.02 2 81 13 13 GLU HG2 H 1.77 0.02 2 82 13 13 GLU HG3 H 1.95 0.02 2 83 13 13 GLU CA C 57.1 0.02 1 84 14 14 TYR H H 7.91 0.02 1 85 14 14 TYR HA H 4.82 0.02 1 86 14 14 TYR HB2 H 2.55 0.02 2 87 14 14 TYR HB3 H 3.39 0.02 2 88 14 14 TYR HD1 H 6.81 0.02 1 89 14 14 TYR HD2 H 6.81 0.02 1 90 14 14 TYR HE1 H 7.21 0.02 1 91 14 14 TYR HE2 H 7.21 0.02 1 92 14 14 TYR CA C 55.5 0.02 1 93 15 15 HIS H H 8.5 0.02 1 94 15 15 HIS HA H 4.51 0.02 1 95 15 15 HIS HB2 H 3.07 0.02 1 96 15 15 HIS HB3 H 3.07 0.02 1 97 15 15 HIS HD1 H 7.13 0.02 1 98 15 15 HIS HE2 H 7.78 0.02 1 99 15 15 HIS CA C 57.1 0.02 1 100 16 16 ALA H H 8.32 0.02 1 101 16 16 ALA HA H 4.24 0.02 1 102 16 16 ALA HB H 1.45 0.02 1 103 16 16 ALA CA C 54.1 0.02 1 104 17 17 ASP H H 7.88 0.02 1 105 17 17 ASP HA H 4.45 0.02 1 106 17 17 ASP HB2 H 2.7 0.02 2 107 17 17 ASP HB3 H 3.2 0.02 2 108 17 17 ASP CA C 55.2 0.02 1 109 18 18 CYS H H 8.08 0.02 1 110 18 18 CYS HA H 4.92 0.02 1 111 18 18 CYS HB2 H 2.56 0.02 2 112 18 18 CYS HB3 H 3.16 0.02 2 113 18 18 CYS CA C 54 0.02 1 114 19 19 CYS H H 9.21 0.02 1 115 19 19 CYS HA H 4.51 0.02 1 116 19 19 CYS HB2 H 2.59 0.02 2 117 19 19 CYS HB3 H 3.14 0.02 2 118 19 19 CYS CA C 54.3 0.02 1 119 20 20 ASN H H 8.58 0.02 1 120 20 20 ASN HA H 5.03 0.02 1 121 20 20 ASN HB2 H 2.42 0.02 2 122 20 20 ASN HB3 H 2.78 0.02 2 123 20 20 ASN HD21 H 6.76 0.02 1 124 20 20 ASN HD22 H 9.13 0.02 1 125 20 20 ASN CA C 53.2 0.02 1 126 21 21 CYS H H 8.12 0.02 1 127 21 21 CYS HA H 5.25 0.02 1 128 21 21 CYS HB2 H 2.65 0.02 2 129 21 21 CYS HB3 H 3.09 0.02 2 130 21 21 CYS CA C 53 0.02 1 131 22 22 CYS H H 12.1 0.02 1 132 22 22 CYS HA H 5.08 0.02 1 133 22 22 CYS HB2 H 2.56 0.02 2 134 22 22 CYS HB3 H 2.79 0.02 2 135 22 22 CYS CA C 55.8 0.02 1 136 23 23 LEU H H 8.75 0.02 1 137 23 23 LEU HA H 4.71 0.02 1 138 23 23 LEU HB2 H 1.54 0.02 2 139 23 23 LEU HB3 H 1.62 0.02 2 140 23 23 LEU HG H 1.48 0.02 1 141 23 23 LEU HD1 H 0.82 0.02 2 142 23 23 LEU HD2 H 1.07 0.02 2 143 23 23 LEU CA C 57.5 0.02 1 144 24 24 SER H H 8.92 0.02 1 145 24 24 SER HA H 3.88 0.02 1 146 24 24 SER HB2 H 3.83 0.02 2 147 24 24 SER HB3 H 4.09 0.02 2 148 24 24 SER CA C 58.3 0.02 1 149 25 25 GLY H H 7.61 0.02 1 150 25 25 GLY HA2 H 3.8 0.02 2 151 25 25 GLY HA3 H 4.09 0.02 2 152 25 25 GLY CA C 45.7 0.02 1 153 26 26 ILE H H 7.53 0.02 1 154 26 26 ILE HA H 4.72 0.02 1 155 26 26 ILE HB H 1.62 0.02 1 156 26 26 ILE HG12 H 1.08 0.02 2 157 26 26 ILE HG13 H 1.37 0.02 2 158 26 26 ILE HG2 H 0.81 0.02 1 159 26 26 ILE HD1 H 0.75 0.02 1 160 26 26 ILE CA C 59.3 0.02 1 161 27 27 CYS H H 9 0.02 1 162 27 27 CYS HA H 5.64 0.02 1 163 27 27 CYS HB2 H 3.02 0.02 2 164 27 27 CYS HB3 H 3.72 0.02 2 165 27 27 CYS CA C 54.1 0.02 1 166 28 28 ALA H H 10.34 0.02 1 167 28 28 ALA HA H 4.63 0.02 1 168 28 28 ALA HB H 1.38 0.02 1 169 28 28 ALA CA C 51.8 0.02 1 170 29 29 HYP HA H 4.54 0.02 1 171 29 29 HYP HB2 H 1.82 0.02 2 172 29 29 HYP HB3 H 2.32 0.02 2 173 29 29 HYP HG H 4.5 0.02 1 174 29 29 HYP HD22 H 3.66 0.02 2 175 29 29 HYP HD23 H 3.8 0.02 2 176 29 29 HYP CA C 61.9 0.02 1 177 30 30 SER H H 8.58 0.02 1 178 30 30 SER HA H 4.28 0.02 1 179 30 30 SER HB2 H 3.76 0.02 2 180 30 30 SER HB3 H 3.98 0.02 2 181 30 30 SER CA C 58.4 0.02 1 182 31 31 THR H H 7.98 0.02 1 183 31 31 THR HA H 4.23 0.02 1 184 31 31 THR HB H 4.23 0.02 1 185 31 31 THR HG2 H 1.16 0.02 1 186 31 31 THR CA C 62.3 0.02 1 187 32 32 ASN H H 8.26 0.02 1 188 32 32 ASN HA H 4.58 0.02 1 189 32 32 ASN HB2 H 2.59 0.02 2 190 32 32 ASN HB3 H 2.78 0.02 2 191 32 32 ASN HD21 H 6.76 0.02 1 192 32 32 ASN HD22 H 7.4 0.02 1 193 32 32 ASN CA C 53.6 0.02 1 194 33 33 TRP H H 7.9 0.02 1 195 33 33 TRP HA H 4.65 0.02 1 196 33 33 TRP HB2 H 3.26 0.02 1 197 33 33 TRP HB3 H 3.26 0.02 1 198 33 33 TRP HD1 H 7.23 0.02 1 199 33 33 TRP HE1 H 10.07 0.02 1 200 33 33 TRP HZ2 H 7.48 0.02 4 201 33 33 TRP HZ3 H 7.62 0.02 4 202 33 33 TRP HH2 H 7.15 0.02 1 203 33 33 TRP CA C 57.7 0.02 1 204 34 34 ILE H H 7.64 0.02 1 205 34 34 ILE HA H 3.98 0.02 1 206 34 34 ILE HB H 1.7 0.02 1 207 34 34 ILE HG12 H 0.73 0.02 2 208 34 34 ILE HG13 H 0.93 0.02 2 209 34 34 ILE HG2 H 1.48 0.02 1 210 34 34 ILE HD1 H 1.16 0.02 1 211 34 34 ILE CA C 62.2 0.02 1 212 35 35 LEU H H 7.58 0.02 1 213 35 35 LEU HA H 4.68 0.02 1 214 35 35 LEU HB2 H 1.48 0.02 1 215 35 35 LEU HB3 H 1.48 0.02 1 216 35 35 LEU HD1 H 0.88 0.02 2 217 35 35 LEU HD2 H 0.88 0.02 2 218 35 35 LEU CA C 52.6 0.02 1 219 36 36 PRO HA H 4.41 0.02 1 220 36 36 PRO HB2 H 1.91 0.02 2 221 36 36 PRO HB3 H 2.28 0.02 2 222 36 36 PRO HG2 H 2.02 0.02 1 223 36 36 PRO HG3 H 2.02 0.02 1 224 36 36 PRO HD2 H 3.63 0.02 2 225 36 36 PRO HD3 H 3.77 0.02 2 226 36 36 PRO CA C 63.7 0.02 1 227 37 37 GLY H H 8.4 0.02 1 228 37 37 GLY HA2 H 3.84 0.02 2 229 37 37 GLY HA3 H 4.15 0.02 2 230 37 37 GLY CA C 45.5 0.02 1 231 38 38 CYS H H 8.31 0.02 1 232 38 38 CYS HA H 4.47 0.02 1 233 38 38 CYS HB2 H 2.07 0.02 2 234 38 38 CYS HB3 H 2.29 0.02 2 235 39 39 SER H H 8.47 0.02 1 236 39 39 SER HA H 4.29 0.02 1 237 39 39 SER HB2 H 3.75 0.02 2 238 39 39 SER HB3 H 3.96 0.02 2 239 40 40 THR H H 8.15 0.02 1 240 40 40 THR HA H 4.4 0.02 1 241 40 40 THR HB H 4.34 0.02 1 242 40 40 THR HG2 H 1.24 0.02 1 243 40 40 THR CA C 62.1 0.02 1 244 41 41 SER H H 8.24 0.02 1 245 41 41 SER HA H 4.43 0.02 1 246 41 41 SER HB2 H 3.83 0.02 2 247 41 41 SER HB3 H 3.89 0.02 2 248 41 41 SER CA C 58.6 0.02 1 249 42 42 SER H H 8.26 0.02 1 250 42 42 SER HA H 4.4 0.02 1 251 42 42 SER HB2 H 3.75 0.02 1 252 42 42 SER HB3 H 3.75 0.02 1 253 42 42 SER CA C 59.2 0.02 1 254 43 43 PHE H H 8.08 0.02 1 255 43 43 PHE HA H 4.52 0.02 1 256 43 43 PHE HB2 H 2.91 0.02 2 257 43 43 PHE HB3 H 2.98 0.02 2 258 43 43 PHE HD1 H 7.13 0.02 1 259 43 43 PHE HD2 H 7.13 0.02 1 260 43 43 PHE HE1 H 7.3 0.02 1 261 43 43 PHE HE2 H 7.3 0.02 1 262 43 43 PHE CA C 58.1 0.02 1 263 44 44 PHE H H 7.95 0.02 1 264 44 44 PHE HA H 4.56 0.02 1 265 44 44 PHE HB2 H 2.94 0.02 2 266 44 44 PHE HB3 H 3.07 0.02 2 267 44 44 PHE HD1 H 7.2 0.02 1 268 44 44 PHE HD2 H 7.2 0.02 1 269 44 44 PHE HE1 H 7.33 0.02 1 270 44 44 PHE HE2 H 7.33 0.02 1 271 44 44 PHE CA C 57.7 0.02 1 272 45 45 LYS H H 8.04 0.02 1 273 45 45 LYS HA H 4.28 0.02 1 274 45 45 LYS HB2 H 1.66 0.02 2 275 45 45 LYS HB3 H 1.77 0.02 2 276 45 45 LYS HG2 H 1.35 0.02 1 277 45 45 LYS HG3 H 1.35 0.02 1 278 45 45 LYS HE2 H 2.97 0.02 1 279 45 45 LYS HE3 H 2.97 0.02 1 280 45 45 LYS CA C 56.4 0.02 1 281 46 46 ILE H H 7.73 0.02 1 282 46 46 ILE HA H 4.03 0.02 1 283 46 46 ILE HB H 1.79 0.02 1 284 46 46 ILE HG12 H 1.14 0.02 2 285 46 46 ILE HG13 H 1.44 0.02 2 286 46 46 ILE HG2 H 0.89 0.02 1 287 46 46 ILE HD1 H 0.88 0.02 1 288 46 46 ILE CA C 63.2 0.02 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D DQF-COSY' stop_ _Sample_conditions_label $[L-Phe44]iota-RXIA _Spectrometer_frequency_1H 600 _Mol_system_component_name iota-RXIA _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 SER H 3 SER HA 7.9 . . 0.1 2 3JHNHA 4 PHE H 4 PHE HA 7.5 . . 0.1 3 3JHNHA 5 CYS H 5 CYS HA 6.8 . . 0.1 4 3JHNHA 6 LYS H 6 LYS HA 6.1 . . 0.1 5 3JHNHA 7 ALA H 7 ALA HA 7.1 . . 0.1 6 3JHNHA 8 ASP H 8 ASP HA 7.6 . . 0.1 7 3JHNHA 10 LYS H 10 LYS HA 6.7 . . 0.1 8 3JHNHA 12 CYS H 12 CYS HA 7.5 . . 0.1 9 3JHNHA 13 GLU H 13 GLU HA 7.9 . . 0.1 10 3JHNHA 14 TYR H 14 TYR HA 7.8 . . 0.1 11 3JHNHA 16 ALA H 16 ALA HA 7.9 . . 0.1 12 3JHNHA 17 ASP H 17 ASP HA 7.7 . . 0.1 13 3JHNHA 18 CYS H 18 CYS HA 9.6 . . 0.1 14 3JHNHA 19 CYS H 19 CYS HA 7.3 . . 0.1 15 3JHNHA 20 ASN H 20 ASN HA 10.6 . . 0.1 16 3JHNHA 21 CYS H 21 CYS HA 9.5 . . 0.1 17 3JHNHA 23 LEU H 23 LEU HA 10.4 . . 0.1 18 3JHNHA 24 SER H 24 SER HA 8.7 . . 0.1 19 3JHNHA 26 ILE H 26 ILE HA 7.8 . . 0.1 20 3JHNHA 28 ALA H 28 ALA HA 10.2 . . 0.1 21 3JHNHA 30 SER H 30 SER HA 7.6 . . 0.1 22 3JHNHA 31 THR H 31 THR HA 8.8 . . 0.1 23 3JHNHA 32 ASN H 32 ASN HA 9.0 . . 0.1 24 3JHNHA 33 TRP H 33 TRP HA 8.7 . . 0.1 25 3JHNHA 34 ILE H 34 ILE HA 7.9 . . 0.1 26 3JHNHA 35 LEU H 35 LEU HA 7.7 . . 0.1 27 3JHNHA 38 CYS H 38 CYS HA 6.4 . . 0.1 28 3JHNHA 40 THR H 40 THR HA 7.0 . . 0.1 29 3JHNHA 41 SER H 41 SER HA 7.8 . . 0.1 30 3JHNHA 42 SER H 42 SER HA 7.3 . . 0.1 31 3JHNHA 44 PHE H 44 PHE HA 7.3 . . 0.1 32 3JHNHA 45 LYS H 45 LYS HA 6.7 . . 0.1 33 3JHNHA 46 ILE H 46 ILE HA 7.8 . . 0.1 stop_ save_