data_5551 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Homonuclear chemical shift assignment for LEKTI domain 6 (HF7665) ; _BMRB_accession_number 5551 _BMRB_flat_file_name bmr5551.str _Entry_type original _Submission_date 2002-10-08 _Accession_date 2002-10-08 _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 Lauber Thomas . . 2 Roesch Paul . . 3 Marx Ute C. . 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" 409 "coupling constants" 24 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-04-23 original BMRB . stop_ _Original_release_date 2002-10-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Homologous Proteins with Different Folds: The Three-dimensional Structures of Domains One and Six of the Multiple Kazal-type Inhibitor LEKTI ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22571157 _PubMed_ID 12684009 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lauber Thomas . . 2 Schulz Axel . . 3 Schweimer Kristian . . 4 Adermann Knut . . 5 Marx Ute C. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 328 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 205 _Page_last 219 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_system_LEKTI_domain_6_(HF7665) _Saveframe_category molecular_system _Mol_system_name 'LEKTI domain 6 (HF7665) monomer' _Abbreviation_common 'LEKTI domain 6 (HF7665)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HF7665 $HF7665 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function Kazal-type 'temporary serine proteinase inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HF7665 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'LEKTI domain 6' _Abbreviation_common HF7665 _Molecular_mass 7665 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; ESGKATSYAELCNEYRKLVR NGKLACTRENDPIQGPDGKV HGNTCSMCEVFFQAEEEEKK KKEGESRN ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 SER 3 GLY 4 LYS 5 ALA 6 THR 7 SER 8 TYR 9 ALA 10 GLU 11 LEU 12 CYS 13 ASN 14 GLU 15 TYR 16 ARG 17 LYS 18 LEU 19 VAL 20 ARG 21 ASN 22 GLY 23 LYS 24 LEU 25 ALA 26 CYS 27 THR 28 ARG 29 GLU 30 ASN 31 ASP 32 PRO 33 ILE 34 GLN 35 GLY 36 PRO 37 ASP 38 GLY 39 LYS 40 VAL 41 HIS 42 GLY 43 ASN 44 THR 45 CYS 46 SER 47 MET 48 CYS 49 GLU 50 VAL 51 PHE 52 PHE 53 GLN 54 ALA 55 GLU 56 GLU 57 GLU 58 GLU 59 LYS 60 LYS 61 LYS 62 LYS 63 GLU 64 GLY 65 GLU 66 SER 67 ARG 68 ASN stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1H0Z 'Lekti Domain Six' 100.00 68 100.00 100.00 4.89e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Secretion _Gene_mnemonic $HF7665 Human 9606 Eukaryota Metazoa Homo sapiens 'mucous epithelia and associated glands' blood 'SPINK 5' 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 _Details $HF7665 'purified from the natural source' . . . . . ; Native LEKTI domain 6 (HF7665) was isolated from a peptide library generated from human blood ultrafiltrate. ; 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 $HF7665 2.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_NDee _Saveframe_category software _Name NDEE _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D-1H_clean-TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D-1H clean-TOCSY' _Sample_label . save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 0.2 n/a temperature 298 1 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D-1H clean-TOCSY' NOESY DQF-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name HF7665 _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 GLU HA H 4.14 0.02 1 2 . 1 GLU HB2 H 2.19 0.02 1 3 . 1 GLU HB3 H 2.19 0.02 1 4 . 1 GLU HG2 H 2.50 0.02 1 5 . 1 GLU HG3 H 2.50 0.02 1 6 . 2 SER H H 8.87 0.02 1 7 . 2 SER HA H 4.55 0.02 1 8 . 2 SER HB2 H 4.77 0.02 2 9 . 2 SER HB3 H 3.91 0.02 2 10 . 3 GLY H H 8.55 0.02 1 11 . 3 GLY HA2 H 4.45 0.02 2 12 . 3 GLY HA3 H 3.98 0.02 2 13 . 4 LYS H H 8.21 0.02 1 14 . 4 LYS HA H 4.32 0.02 1 15 . 4 LYS HB2 H 1.82 0.02 1 16 . 4 LYS HB3 H 1.82 0.02 1 17 . 4 LYS HG2 H 1.44 0.02 2 18 . 4 LYS HG3 H 1.38 0.02 2 19 . 4 LYS HD2 H 1.72 0.02 2 20 . 4 LYS HD3 H 1.65 0.02 2 21 . 4 LYS HE2 H 3.01 0.02 1 22 . 4 LYS HE3 H 3.01 0.02 1 23 . 5 ALA H H 8.38 0.02 1 24 . 5 ALA HA H 4.34 0.02 1 25 . 5 ALA HB H 1.39 0.02 1 26 . 6 THR H H 8.13 0.02 1 27 . 6 THR HA H 4.21 0.02 1 28 . 6 THR HB H 4.05 0.02 1 29 . 6 THR HG2 H 1.09 0.02 1 30 . 7 SER H H 8.21 0.02 1 31 . 7 SER HA H 4.45 0.02 1 32 . 7 SER HB2 H 3.98 0.02 2 33 . 7 SER HB3 H 3.87 0.02 2 34 . 8 TYR H H 8.20 0.02 1 35 . 8 TYR HA H 4.09 0.02 1 36 . 8 TYR HB2 H 2.43 0.02 2 37 . 8 TYR HB3 H 2.35 0.02 2 38 . 8 TYR HD1 H 6.97 0.02 1 39 . 8 TYR HD2 H 6.97 0.02 1 40 . 8 TYR HE1 H 6.78 0.02 1 41 . 8 TYR HE2 H 6.78 0.02 1 42 . 9 ALA H H 8.06 0.02 1 43 . 9 ALA HA H 3.68 0.02 1 44 . 9 ALA HB H 1.42 0.02 1 45 . 10 GLU H H 7.67 0.02 1 46 . 10 GLU HA H 4.14 0.02 1 47 . 10 GLU HB2 H 2.10 0.02 1 48 . 10 GLU HB3 H 2.10 0.02 1 49 . 10 GLU HG2 H 2.46 0.02 1 50 . 10 GLU HG3 H 2.46 0.02 1 51 . 11 LEU H H 7.99 0.02 1 52 . 11 LEU HA H 4.13 0.02 1 53 . 11 LEU HB2 H 1.69 0.02 2 54 . 11 LEU HB3 H 1.58 0.02 2 55 . 11 LEU HG H 1.44 0.02 1 56 . 11 LEU HD1 H 0.82 0.02 1 57 . 11 LEU HD2 H 0.82 0.02 1 58 . 12 CYS H H 8.24 0.02 1 59 . 12 CYS HA H 5.03 0.02 1 60 . 12 CYS HB2 H 3.16 0.02 2 61 . 12 CYS HB3 H 2.48 0.02 2 62 . 13 ASN H H 7.97 0.02 1 63 . 13 ASN HA H 4.64 0.02 1 64 . 13 ASN HB2 H 3.10 0.02 2 65 . 13 ASN HB3 H 2.91 0.02 2 66 . 13 ASN HD21 H 7.76 0.02 2 67 . 13 ASN HD22 H 7.06 0.02 2 68 . 14 GLU H H 8.56 0.02 1 69 . 14 GLU HA H 4.21 0.02 1 70 . 14 GLU HB2 H 2.02 0.02 2 71 . 14 GLU HB3 H 1.91 0.02 2 72 . 14 GLU HG2 H 2.19 0.02 1 73 . 14 GLU HG3 H 2.19 0.02 1 74 . 15 TYR H H 7.91 0.02 1 75 . 15 TYR HA H 4.47 0.02 1 76 . 15 TYR HB2 H 3.52 0.02 2 77 . 15 TYR HB3 H 3.07 0.02 2 78 . 15 TYR HD1 H 7.24 0.02 1 79 . 15 TYR HD2 H 7.24 0.02 1 80 . 15 TYR HE1 H 6.80 0.02 1 81 . 15 TYR HE2 H 6.80 0.02 1 82 . 16 ARG H H 7.83 0.02 1 83 . 16 ARG HA H 3.74 0.02 1 84 . 16 ARG HB2 H 2.03 0.02 2 85 . 16 ARG HB3 H 1.93 0.02 2 86 . 16 ARG HG2 H 1.79 0.02 2 87 . 16 ARG HG3 H 1.71 0.02 2 88 . 16 ARG HD2 H 3.19 0.02 1 89 . 16 ARG HD3 H 3.19 0.02 1 90 . 16 ARG HE H 7.31 0.02 1 91 . 16 ARG HH11 H 7.41 0.02 1 92 . 16 ARG HH12 H 7.41 0.02 1 93 . 16 ARG HH21 H 7.41 0.02 1 94 . 16 ARG HH22 H 7.41 0.02 1 95 . 17 LYS H H 8.07 0.02 1 96 . 17 LYS HA H 4.22 0.02 1 97 . 17 LYS HB2 H 1.89 0.02 1 98 . 17 LYS HB3 H 1.89 0.02 1 99 . 17 LYS HG2 H 1.43 0.02 1 100 . 17 LYS HG3 H 1.43 0.02 1 101 . 17 LYS HD2 H 1.70 0.02 1 102 . 17 LYS HD3 H 1.70 0.02 1 103 . 17 LYS HE2 H 3.00 0.02 1 104 . 17 LYS HE3 H 3.00 0.02 1 105 . 18 LEU H H 7.71 0.02 1 106 . 18 LEU HA H 4.36 0.02 1 107 . 18 LEU HB2 H 1.93 0.02 2 108 . 18 LEU HB3 H 1.74 0.02 2 109 . 18 LEU HG H 1.68 0.02 1 110 . 18 LEU HD1 H 1.05 0.02 2 111 . 18 LEU HD2 H 0.90 0.02 2 112 . 19 VAL H H 7.24 0.02 1 113 . 19 VAL HA H 3.88 0.02 1 114 . 19 VAL HB H 1.85 0.02 1 115 . 19 VAL HG1 H 0.64 0.02 2 116 . 19 VAL HG2 H 0.58 0.02 2 117 . 20 ARG H H 8.47 0.02 1 118 . 20 ARG HA H 4.56 0.02 1 119 . 20 ARG HB2 H 1.79 0.02 1 120 . 20 ARG HB3 H 1.79 0.02 1 121 . 20 ARG HG2 H 1.66 0.02 2 122 . 20 ARG HG3 H 1.59 0.02 2 123 . 20 ARG HD2 H 3.25 0.02 2 124 . 20 ARG HD3 H 3.20 0.02 2 125 . 20 ARG HE H 7.20 0.02 1 126 . 21 ASN H H 9.30 0.02 1 127 . 21 ASN HA H 4.41 0.02 1 128 . 21 ASN HB2 H 3.01 0.02 2 129 . 21 ASN HB3 H 2.77 0.02 2 130 . 21 ASN HD21 H 7.61 0.02 2 131 . 21 ASN HD22 H 6.91 0.02 2 132 . 22 GLY H H 8.27 0.02 1 133 . 22 GLY HA2 H 4.07 0.02 2 134 . 22 GLY HA3 H 3.56 0.02 2 135 . 23 LYS H H 7.78 0.02 1 136 . 23 LYS HA H 4.62 0.02 1 137 . 23 LYS HB2 H 1.83 0.02 2 138 . 23 LYS HB3 H 1.77 0.02 2 139 . 23 LYS HG2 H 1.42 0.02 2 140 . 23 LYS HG3 H 1.36 0.02 2 141 . 23 LYS HD2 H 1.67 0.02 1 142 . 23 LYS HD3 H 1.67 0.02 1 143 . 23 LYS HE2 H 3.00 0.02 1 144 . 23 LYS HE3 H 3.00 0.02 1 145 . 24 LEU H H 8.33 0.02 1 146 . 24 LEU HA H 4.52 0.02 1 147 . 24 LEU HB2 H 1.73 0.02 2 148 . 24 LEU HB3 H 1.36 0.02 2 149 . 24 LEU HG H 1.48 0.02 1 150 . 24 LEU HD1 H 0.94 0.02 2 151 . 24 LEU HD2 H 0.85 0.02 2 152 . 25 ALA H H 8.41 0.02 1 153 . 25 ALA HA H 4.55 0.02 1 154 . 25 ALA HB H 1.36 0.02 1 155 . 26 CYS H H 8.26 0.02 1 156 . 26 CYS HA H 4.89 0.02 1 157 . 26 CYS HB2 H 3.21 0.02 2 158 . 26 CYS HB3 H 2.76 0.02 2 159 . 27 THR H H 8.28 0.02 1 160 . 27 THR HA H 4.43 0.02 1 161 . 27 THR HB H 4.37 0.02 1 162 . 27 THR HG2 H 1.26 0.02 1 163 . 28 ARG H H 8.48 0.02 1 164 . 28 ARG HA H 4.32 0.02 1 165 . 28 ARG HB2 H 1.93 0.02 2 166 . 28 ARG HB3 H 1.79 0.02 2 167 . 28 ARG HG2 H 1.67 0.02 2 168 . 28 ARG HG3 H 1.62 0.02 2 169 . 28 ARG HD2 H 3.22 0.02 1 170 . 28 ARG HD3 H 3.22 0.02 1 171 . 28 ARG HE H 7.23 0.02 1 172 . 29 GLU H H 8.21 0.02 1 173 . 29 GLU HA H 4.30 0.02 1 174 . 29 GLU HB2 H 2.09 0.02 2 175 . 29 GLU HB3 H 2.00 0.02 2 176 . 29 GLU HG2 H 2.43 0.02 1 177 . 29 GLU HG3 H 2.43 0.02 1 178 . 30 ASN H H 8.50 0.02 1 179 . 30 ASN HA H 4.78 0.02 1 180 . 30 ASN HB2 H 2.87 0.02 2 181 . 30 ASN HB3 H 2.77 0.02 2 182 . 30 ASN HD21 H 7.61 0.02 2 183 . 30 ASN HD22 H 6.91 0.02 2 184 . 31 ASP H H 8.33 0.02 1 185 . 31 ASP HA H 4.99 0.02 1 186 . 31 ASP HB2 H 2.89 0.02 2 187 . 31 ASP HB3 H 2.72 0.02 2 188 . 32 PRO HA H 4.54 0.02 1 189 . 32 PRO HB2 H 2.22 0.02 2 190 . 32 PRO HB3 H 1.90 0.02 2 191 . 32 PRO HG2 H 1.99 0.02 1 192 . 32 PRO HG3 H 1.99 0.02 1 193 . 32 PRO HD2 H 3.73 0.02 1 194 . 32 PRO HD3 H 3.73 0.02 1 195 . 33 ILE H H 8.18 0.02 1 196 . 33 ILE HA H 4.24 0.02 1 197 . 33 ILE HB H 1.85 0.02 1 198 . 33 ILE HG12 H 1.47 0.02 2 199 . 33 ILE HG13 H 1.19 0.02 2 200 . 33 ILE HD1 H 0.84 0.02 1 201 . 34 GLN H H 8.44 0.02 1 202 . 34 GLN HA H 4.49 0.02 1 203 . 34 GLN HB2 H 2.08 0.02 2 204 . 34 GLN HB3 H 1.96 0.02 2 205 . 34 GLN HG2 H 2.35 0.02 2 206 . 34 GLN HG3 H 2.28 0.02 2 207 . 34 GLN HE21 H 7.50 0.02 2 208 . 34 GLN HE22 H 6.80 0.02 2 209 . 35 GLY H H 8.41 0.02 1 210 . 35 GLY HA2 H 4.38 0.02 2 211 . 35 GLY HA3 H 4.03 0.02 2 212 . 36 PRO HA H 4.40 0.02 1 213 . 36 PRO HB2 H 2.24 0.02 2 214 . 36 PRO HB3 H 1.96 0.02 2 215 . 36 PRO HG2 H 1.89 0.02 1 216 . 36 PRO HG3 H 1.89 0.02 1 217 . 36 PRO HD2 H 3.57 0.02 2 218 . 36 PRO HD3 H 3.43 0.02 2 219 . 37 ASP H H 8.43 0.02 1 220 . 37 ASP HA H 4.62 0.02 1 221 . 37 ASP HB2 H 2.90 0.02 2 222 . 37 ASP HB3 H 2.83 0.02 2 223 . 38 GLY H H 8.24 0.02 1 224 . 38 GLY HA2 H 4.06 0.02 2 225 . 38 GLY HA3 H 3.85 0.02 2 226 . 39 LYS H H 7.80 0.02 1 227 . 39 LYS HA H 4.41 0.02 1 228 . 39 LYS HB2 H 1.70 0.02 1 229 . 39 LYS HB3 H 1.70 0.02 1 230 . 39 LYS HG2 H 1.33 0.02 1 231 . 39 LYS HG3 H 1.33 0.02 1 232 . 39 LYS HD2 H 1.65 0.02 1 233 . 39 LYS HD3 H 1.65 0.02 1 234 . 39 LYS HE2 H 2.97 0.02 1 235 . 39 LYS HE3 H 2.97 0.02 1 236 . 40 VAL H H 8.16 0.02 1 237 . 40 VAL HA H 4.12 0.02 1 238 . 40 VAL HB H 1.95 0.02 1 239 . 40 VAL HG1 H 0.90 0.02 2 240 . 40 VAL HG2 H 0.83 0.02 2 241 . 41 HIS H H 8.69 0.02 1 242 . 41 HIS HA H 4.80 0.02 1 243 . 41 HIS HB2 H 3.30 0.02 2 244 . 41 HIS HB3 H 3.11 0.02 2 245 . 41 HIS HD2 H 7.28 0.02 1 246 . 41 HIS HE1 H 8.65 0.02 1 247 . 42 GLY H H 8.57 0.02 1 248 . 42 GLY HA2 H 3.98 0.02 1 249 . 42 GLY HA3 H 3.98 0.02 1 250 . 43 ASN H H 8.23 0.02 1 251 . 43 ASN HA H 4.91 0.02 1 252 . 43 ASN HB2 H 3.05 0.02 2 253 . 43 ASN HB3 H 2.97 0.02 2 254 . 43 ASN HD21 H 7.70 0.02 2 255 . 43 ASN HD22 H 6.91 0.02 2 256 . 44 THR H H 8.38 0.02 1 257 . 44 THR HA H 3.96 0.02 1 258 . 44 THR HB H 4.26 0.02 1 259 . 44 THR HG2 H 1.27 0.02 1 260 . 45 CYS H H 8.41 0.02 1 261 . 45 CYS HA H 4.56 0.02 1 262 . 45 CYS HB2 H 3.27 0.02 2 263 . 45 CYS HB3 H 3.18 0.02 2 264 . 46 SER H H 8.27 0.02 1 265 . 46 SER HA H 4.11 0.02 1 266 . 46 SER HB2 H 3.91 0.02 1 267 . 46 SER HB3 H 3.91 0.02 1 268 . 47 MET H H 7.85 0.02 1 269 . 47 MET HA H 3.94 0.02 1 270 . 47 MET HB2 H 2.12 0.02 2 271 . 47 MET HB3 H 2.04 0.02 2 272 . 47 MET HG2 H 2.50 0.02 2 273 . 47 MET HG3 H 2.34 0.02 2 274 . 48 CYS H H 8.39 0.02 1 275 . 48 CYS HA H 4.47 0.02 1 276 . 48 CYS HB2 H 2.64 0.02 2 277 . 48 CYS HB3 H 2.51 0.02 2 278 . 49 GLU H H 8.52 0.02 1 279 . 49 GLU HA H 4.14 0.02 1 280 . 49 GLU HB2 H 2.30 0.02 1 281 . 49 GLU HB3 H 2.30 0.02 1 282 . 49 GLU HG2 H 2.72 0.02 2 283 . 49 GLU HG3 H 2.59 0.02 2 284 . 50 VAL H H 7.44 0.02 1 285 . 50 VAL HA H 3.76 0.02 1 286 . 50 VAL HB H 2.16 0.02 1 287 . 50 VAL HG1 H 1.08 0.02 2 288 . 50 VAL HG2 H 0.96 0.02 2 289 . 51 PHE H H 7.62 0.02 1 290 . 51 PHE HA H 4.28 0.02 1 291 . 51 PHE HB2 H 3.05 0.02 2 292 . 51 PHE HB3 H 2.93 0.02 2 293 . 51 PHE HD1 H 6.70 0.02 1 294 . 51 PHE HD2 H 6.70 0.02 1 295 . 51 PHE HE1 H 7.15 0.02 1 296 . 51 PHE HE2 H 7.15 0.02 1 297 . 51 PHE HZ H 6.97 0.02 1 298 . 52 PHE H H 8.72 0.02 1 299 . 52 PHE HA H 4.33 0.02 1 300 . 52 PHE HB2 H 3.28 0.02 2 301 . 52 PHE HB3 H 3.05 0.02 2 302 . 52 PHE HD1 H 7.26 0.02 1 303 . 52 PHE HD2 H 7.26 0.02 1 304 . 52 PHE HE1 H 7.30 0.02 1 305 . 52 PHE HE2 H 7.30 0.02 1 306 . 52 PHE HZ H 7.40 0.02 1 307 . 53 GLN H H 8.12 0.02 1 308 . 53 GLN HA H 4.18 0.02 1 309 . 53 GLN HB2 H 2.30 0.02 2 310 . 53 GLN HB3 H 2.18 0.02 2 311 . 53 GLN HG2 H 2.58 0.02 2 312 . 53 GLN HG3 H 2.49 0.02 2 313 . 53 GLN HE21 H 7.42 0.02 2 314 . 53 GLN HE22 H 6.87 0.02 2 315 . 54 ALA H H 8.09 0.02 1 316 . 54 ALA HA H 4.17 0.02 1 317 . 54 ALA HB H 1.48 0.02 1 318 . 55 GLU H H 8.03 0.02 1 319 . 55 GLU HA H 3.98 0.02 1 320 . 55 GLU HB2 H 2.00 0.02 1 321 . 55 GLU HB3 H 2.00 0.02 1 322 . 55 GLU HG2 H 2.17 0.02 2 323 . 55 GLU HG3 H 2.09 0.02 2 324 . 56 GLU H H 7.98 0.02 1 325 . 56 GLU HA H 4.12 0.02 1 326 . 56 GLU HB2 H 2.20 0.02 1 327 . 56 GLU HB3 H 2.20 0.02 1 328 . 56 GLU HG2 H 2.50 0.02 1 329 . 56 GLU HG3 H 2.50 0.02 1 330 . 57 GLU H H 8.07 0.02 1 331 . 57 GLU HA H 4.13 0.02 1 332 . 57 GLU HB2 H 2.18 0.02 1 333 . 57 GLU HB3 H 2.18 0.02 1 334 . 57 GLU HG2 H 2.58 0.02 2 335 . 57 GLU HG3 H 2.53 0.02 2 336 . 58 GLU H H 7.99 0.02 1 337 . 58 GLU HA H 4.13 0.02 1 338 . 58 GLU HB2 H 2.14 0.02 1 339 . 58 GLU HB3 H 2.14 0.02 1 340 . 58 GLU HG2 H 2.55 0.02 2 341 . 58 GLU HG3 H 2.51 0.02 2 342 . 59 LYS H H 7.87 0.02 1 343 . 59 LYS HA H 4.12 0.02 1 344 . 59 LYS HB2 H 1.88 0.02 1 345 . 59 LYS HB3 H 1.88 0.02 1 346 . 59 LYS HG2 H 1.55 0.02 2 347 . 59 LYS HG3 H 1.43 0.02 2 348 . 59 LYS HD2 H 1.68 0.02 1 349 . 59 LYS HD3 H 1.68 0.02 1 350 . 59 LYS HE2 H 2.98 0.02 1 351 . 59 LYS HE3 H 2.98 0.02 1 352 . 60 LYS H H 7.91 0.02 1 353 . 60 LYS HA H 4.16 0.02 1 354 . 60 LYS HB2 H 1.86 0.02 1 355 . 60 LYS HB3 H 1.86 0.02 1 356 . 60 LYS HG2 H 1.55 0.02 2 357 . 60 LYS HG3 H 1.45 0.02 2 358 . 60 LYS HD2 H 1.69 0.02 1 359 . 60 LYS HD3 H 1.69 0.02 1 360 . 60 LYS HE2 H 3.00 0.02 1 361 . 60 LYS HE3 H 3.00 0.02 1 362 . 61 LYS H H 8.00 0.02 1 363 . 61 LYS HA H 4.20 0.02 1 364 . 61 LYS HB2 H 1.87 0.02 1 365 . 61 LYS HB3 H 1.87 0.02 1 366 . 61 LYS HG2 H 1.52 0.02 2 367 . 61 LYS HG3 H 1.44 0.02 2 368 . 61 LYS HD2 H 1.70 0.02 1 369 . 61 LYS HD3 H 1.70 0.02 1 370 . 61 LYS HE2 H 3.00 0.02 1 371 . 61 LYS HE3 H 3.00 0.02 1 372 . 62 LYS H H 8.11 0.02 1 373 . 62 LYS HA H 4.25 0.02 1 374 . 62 LYS HB2 H 1.88 0.02 2 375 . 62 LYS HB3 H 1.84 0.02 2 376 . 62 LYS HG2 H 1.53 0.02 2 377 . 62 LYS HG3 H 1.45 0.02 2 378 . 62 LYS HD2 H 1.69 0.02 1 379 . 62 LYS HD3 H 1.69 0.02 1 380 . 62 LYS HE2 H 3.01 0.02 1 381 . 62 LYS HE3 H 3.01 0.02 1 382 . 63 GLU H H 8.22 0.02 1 383 . 63 GLU HA H 4.33 0.02 1 384 . 63 GLU HB2 H 2.15 0.02 2 385 . 63 GLU HB3 H 2.08 0.02 2 386 . 63 GLU HG2 H 2.51 0.02 1 387 . 63 GLU HG3 H 2.51 0.02 1 388 . 64 GLY H H 8.27 0.02 1 389 . 64 GLY HA2 H 3.99 0.02 1 390 . 64 GLY HA3 H 3.99 0.02 1 391 . 65 GLU H H 8.12 0.02 1 392 . 65 GLU HA H 4.42 0.02 1 393 . 65 GLU HB2 H 2.17 0.02 2 394 . 65 GLU HB3 H 2.02 0.02 2 395 . 65 GLU HG2 H 2.47 0.02 1 396 . 65 GLU HG3 H 2.47 0.02 1 397 . 66 SER H H 8.32 0.02 1 398 . 66 SER HA H 4.47 0.02 1 399 . 66 SER HB2 H 3.89 0.02 1 400 . 66 SER HB3 H 3.89 0.02 1 401 . 67 ARG H H 8.37 0.02 1 402 . 67 ARG HA H 4.40 0.02 1 403 . 67 ARG HB2 H 1.92 0.02 2 404 . 67 ARG HB3 H 1.78 0.02 2 405 . 67 ARG HG2 H 1.66 0.02 1 406 . 67 ARG HG3 H 1.66 0.02 1 407 . 67 ARG HD2 H 3.22 0.02 1 408 . 67 ARG HD3 H 3.22 0.02 1 409 . 67 ARG HE H 7.19 0.02 1 stop_ save_ ######################## # Coupling constants # ######################## save_j-couplings _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D-1H clean-TOCSY' NOESY DQF-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name HF7665 _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 5 ALA H 5 ALA HA 5.66 . . 1 2 3JHNHA 8 TYR H 8 TYR HA 5.75 . . 1 3 3JHNHA 9 ALA H 9 ALA HA 3.92 . . 1 4 3JHNHA 13 ASN H 13 ASN HA 4.33 . . 1 5 3JHNHA 16 ARG H 16 ARG HA 5.65 . . 1 6 3JHNHA 18 LEU H 18 LEU HA 8.54 . . 1 7 3JHNHA 20 ARG H 20 ARG HA 8.30 . . 1 8 3JHNHA 21 ASN H 21 ASN HA 8.93 . . 1 9 3JHNHA 23 LYS H 23 LYS HA 9.33 . . 1 10 3JHNHA 24 LEU H 24 LEU HA 10.24 . . 1 11 3JHNHA 26 CYS H 26 CYS HA 8.04 . . 1 12 3JHNHA 33 ILE H 33 ILE HA 8.32 . . 1 13 3JHNHA 39 LYS H 39 LYS HA 8.01 . . 1 14 3JHNHA 40 VAL H 40 VAL HA 7.92 . . 1 15 3JHNHA 41 HIS H 41 HIS HA 8.96 . . 1 16 3JHNHA 49 GLU H 49 GLU HA 5.72 . . 1 17 3JHNHA 51 PHE H 51 PHE HA 5.66 . . 1 18 3JHNHA 52 PHE H 52 PHE HA 5.88 . . 1 19 3JHNHA 53 GLN H 53 GLN HA 5.85 . . 1 20 3JHNHA 55 GLU H 55 GLU HA 5.56 . . 1 21 3JHNHA 57 GLU H 57 GLU HA 4.89 . . 1 22 3JHNHA 59 LYS H 59 LYS HA 6.11 . . 1 23 3JHNHA 60 LYS H 60 LYS HA 6.21 . . 1 24 3JHNHA 61 LYS H 61 LYS HA 5.72 . . 1 stop_ save_