data_18363 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 'Backbone Chemical Shift Assignments for Scylla Serrata anti lipopolysaccharide Factor-24 (SsALF-24) peptide' ; _BMRB_accession_number 18363 _BMRB_flat_file_name bmr18363.str _Entry_type original _Submission_date 2012-03-29 _Accession_date 2012-03-29 _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 Reddy K.V.R. . . 2 Sharma Sachin . . 3 Yedery Roshan . . 4 Barnwal Ravi P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 144 "13C chemical shifts" 48 "15N chemical shifts" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-01 original author . stop_ _Original_release_date 2013-04-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and NMR assignments of Scylla Serrata anti lipopolysaccharide Factor-24 (SsALF-24)' _Citation_status 'in preparation' _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 Sharma Sachin . . 2 Barnwal 'Ravi P' . . 3 Yedery RD . . 4 Reddy KVR . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Scylla Serrata anti lipopolysaccharide Factor-24 (SsALF-24) peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SsALF-24 peptide' $SsALF-24 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SsALF-24 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Scylla_Serrata_anti_lipopolysaccharide_Factor-24 _Molecular_mass 3116.821 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; TCHIRRKPKFRKFKLYHEGK FWCP ; loop_ _Residue_seq_code _Residue_label 1 THR 2 CYS 3 HIS 4 ILE 5 ARG 6 ARG 7 LYS 8 PRO 9 LYS 10 PHE 11 ARG 12 LYS 13 PHE 14 LYS 15 LEU 16 TYR 17 HIS 18 GLU 19 GLY 20 LYS 21 PHE 22 TRP 23 CYS 24 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 2MDL "Structure And Nmr Assignments Of Scylla Serrata Anti Lipopolysaccharide Factor-24 (ssalf-24)" 100.00 24 100.00 100.00 7.71e-08 GB ACH87655 "antilipopolysaccharide factor precursor [Scylla serrata]" 100.00 123 100.00 100.00 1.28e-08 GB AKF40834 "anti-lipopolysaccharide factor precursor [Charybdis feriata]" 100.00 123 100.00 100.00 1.49e-08 SP B5TTX7 "RecName: Full=Anti-lipopolysaccharide factor; Short=SsALF; Flags: Precursor [Scylla serrata]" 100.00 123 100.00 100.00 1.28e-08 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SsALF-24 'giant mud crab' 6761 Eukaryota Metazoa Scylla serrata 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 $SsALF-24 '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 $SsALF-24 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version 2.1.5 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' 'peak picking' 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'phi-psi angle calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SsALF-24 peptide' _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 THR HA H 3.834 0.001 1 2 1 1 THR HB H 4.097 0.002 1 3 1 1 THR HG2 H 1.264 0.05 1 4 1 1 THR CA C 58.305 0.1 1 5 1 1 THR CB C 66.124 0.1 1 6 2 2 CYS H H 8.875 0.002 1 7 2 2 CYS HA H 4.867 0.003 1 8 2 2 CYS HB2 H 3.192 0.05 2 9 2 2 CYS HB3 H 3.053 0.05 2 10 2 2 CYS N N 122.143 0.1 1 11 3 3 HIS H H 9.010 0.014 1 12 3 3 HIS HA H 4.738 0.007 1 13 3 3 HIS HB2 H 2.982 0.007 2 14 3 3 HIS HB3 H 3.250 0.008 2 15 3 3 HIS CA C 52.500 0.1 1 16 3 3 HIS CB C 26.230 0.011 1 17 3 3 HIS N N 121.482 0.000 1 18 4 4 ILE H H 8.425 0.014 1 19 4 4 ILE HA H 4.189 0.001 1 20 4 4 ILE HB H 1.877 0.006 1 21 4 4 ILE HG13 H 1.201 0.002 2 22 4 4 ILE HG2 H 0.934 0.05 1 23 4 4 ILE HD1 H 0.901 0.05 1 24 4 4 ILE CA C 58.576 0.1 1 25 4 4 ILE CB C 35.731 0.1 1 26 4 4 ILE N N 123.626 0.1 1 27 5 5 ARG H H 8.711 0.006 1 28 5 5 ARG HA H 4.414 0.006 1 29 5 5 ARG HB2 H 1.714 0.003 2 30 5 5 ARG HB3 H 1.814 0.002 2 31 5 5 ARG HG2 H 1.524 0.003 2 32 5 5 ARG HG3 H 1.579 0.003 2 33 5 5 ARG HD3 H 3.031 0.002 2 34 5 5 ARG HE H 7.201 0.002 1 35 5 5 ARG CA C 53.653 0.1 1 36 5 5 ARG CB C 29.043 0.1 1 37 5 5 ARG N N 126.410 0.1 1 38 6 6 ARG H H 8.325 0.010 1 39 6 6 ARG HA H 4.367 0.001 1 40 6 6 ARG HB2 H 1.768 0.020 2 41 6 6 ARG HB3 H 1.833 0.002 2 42 6 6 ARG HG2 H 1.610 0.05 2 43 6 6 ARG HG3 H 1.655 0.05 2 44 6 6 ARG HD3 H 3.172 0.003 2 45 6 6 ARG HE H 7.228 0.011 1 46 6 6 ARG CA C 52.886 0.1 1 47 6 6 ARG CB C 28.586 0.1 1 48 6 6 ARG N N 122.179 0.1 1 49 7 7 LYS H H 8.447 0.002 1 50 7 7 LYS HA H 4.476 0.020 1 51 7 7 LYS HB3 H 1.814 0.003 2 52 7 7 LYS HG3 H 1.429 0.05 2 53 7 7 LYS HD3 H 1.691 0.05 2 54 7 7 LYS HE3 H 3.005 0.05 2 55 7 7 LYS CA C 51.935 0.1 1 56 7 7 LYS CB C 29.578 0.1 1 57 7 7 LYS N N 123.819 0.1 1 58 8 8 PRO HA H 4.393 0.003 1 59 8 8 PRO HB2 H 2.242 0.002 2 60 8 8 PRO HG2 H 1.845 0.05 2 61 8 8 PRO HG3 H 1.981 0.001 2 62 8 8 PRO HD2 H 3.571 0.004 2 63 8 8 PRO HD3 H 3.802 0.002 2 64 8 8 PRO CA C 60.435 0.1 1 65 8 8 PRO CB C 29.255 0.1 1 66 8 8 PRO CD C 47.795 0.041 1 67 9 9 LYS H H 8.399 0.002 1 68 9 9 LYS HA H 4.166 0.007 1 69 9 9 LYS HB2 H 1.688 0.05 2 70 9 9 LYS HB3 H 1.662 0.05 2 71 9 9 LYS HG3 H 1.227 0.05 2 72 9 9 LYS HD3 H 1.335 0.05 2 73 9 9 LYS HE3 H 2.697 0.05 2 74 9 9 LYS CA C 54.057 0.1 1 75 9 9 LYS CB C 29.997 0.1 1 76 9 9 LYS N N 120.323 0.1 1 77 10 10 PHE H H 8.053 0.008 1 78 10 10 PHE HA H 4.688 0.002 1 79 10 10 PHE HB2 H 3.202 0.001 2 80 10 10 PHE HB3 H 3.068 0.001 2 81 10 10 PHE CA C 55.395 0.1 1 82 10 10 PHE CB C 37.156 0.009 1 83 10 10 PHE N N 121.894 0.1 1 84 11 11 ARG H H 8.213 0.001 1 85 11 11 ARG HA H 4.269 0.001 1 86 11 11 ARG HB2 H 1.809 0.017 2 87 11 11 ARG HB3 H 1.727 0.016 2 88 11 11 ARG HG2 H 1.533 0.05 2 89 11 11 ARG HG3 H 1.583 0.015 2 90 11 11 ARG HD3 H 3.173 0.004 2 91 11 11 ARG HE H 7.244 0.008 1 92 11 11 ARG CA C 53.554 0.1 1 93 11 11 ARG CB C 28.504 0.1 1 94 11 11 ARG N N 122.102 0.1 1 95 12 12 LYS H H 8.188 0.004 1 96 12 12 LYS HA H 4.215 0.002 1 97 12 12 LYS HB3 H 1.743 0.05 2 98 12 12 LYS HG2 H 1.268 0.05 2 99 12 12 LYS HG3 H 1.352 0.05 2 100 12 12 LYS HD3 H 1.680 0.05 2 101 12 12 LYS HE3 H 2.916 0.05 2 102 12 12 LYS CA C 53.741 0.1 1 103 12 12 LYS CB C 29.790 0.1 1 104 12 12 LYS N N 121.158 0.1 1 105 13 13 PHE H H 8.042 0.006 1 106 13 13 PHE HA H 4.668 0.005 1 107 13 13 PHE HB2 H 3.055 0.005 2 108 13 13 PHE HB3 H 3.181 0.009 2 109 13 13 PHE CA C 54.624 0.1 1 110 13 13 PHE CB C 40.464 0.003 1 111 13 13 PHE N N 119.869 0.1 1 112 14 14 LYS H H 8.297 0.003 1 113 14 14 LYS HA H 4.228 0.004 1 114 14 14 LYS HB3 H 1.730 0.004 2 115 14 14 LYS HG2 H 1.307 0.05 2 116 14 14 LYS HG3 H 1.364 0.05 2 117 14 14 LYS HD2 H 1.597 0.05 2 118 14 14 LYS HD3 H 1.676 0.05 2 119 14 14 LYS HE3 H 2.969 0.05 2 120 14 14 LYS CA C 57.694 0.1 1 121 14 14 LYS CB C 29.816 0.1 1 122 14 14 LYS N N 122.425 0.1 1 123 15 15 LEU H H 8.064 0.010 1 124 15 15 LEU HA H 4.406 0.006 1 125 15 15 LEU HB2 H 1.519 0.009 2 126 15 15 LEU HB3 H 1.607 0.001 2 127 15 15 LEU HG H 1.186 0.05 1 128 15 15 LEU HD1 H 0.885 0.003 2 129 15 15 LEU HD2 H 0.936 0.001 2 130 15 15 LEU CA C 52.480 0.1 1 131 15 15 LEU CB C 40.168 0.066 1 132 15 15 LEU N N 118.890 0.1 1 133 16 16 TYR H H 8.382 0.005 1 134 16 16 TYR HA H 4.583 0.004 1 135 16 16 TYR HB2 H 2.942 0.015 2 136 16 16 TYR HB3 H 2.939 0.016 2 137 16 16 TYR HD1 H 7.078 0.003 3 138 16 16 TYR HD2 H 7.078 0.003 3 139 16 16 TYR HE1 H 6.805 0.001 3 140 16 16 TYR HE2 H 6.805 0.001 3 141 16 16 TYR CA C 54.902 0.1 1 142 16 16 TYR CB C 39.033 0.1 1 143 16 16 TYR CE1 C 115.223 0.1 3 144 16 16 TYR CE2 C 115.223 0.1 3 145 16 16 TYR N N 120.952 0.1 1 146 17 17 HIS H H 8.524 0.003 1 147 17 17 HIS HA H 4.526 0.010 1 148 17 17 HIS HB2 H 2.845 0.05 2 149 17 17 HIS HB3 H 3.082 0.001 2 150 17 17 HIS CA C 51.935 0.1 1 151 17 17 HIS CB C 26.308 0.1 1 152 17 17 HIS N N 120.795 0.1 1 153 18 18 GLU H H 8.489 0.012 1 154 18 18 GLU HA H 4.340 0.004 1 155 18 18 GLU HB2 H 1.990 0.05 2 156 18 18 GLU HB3 H 2.119 0.003 2 157 18 18 GLU HG3 H 2.317 0.05 2 158 18 18 GLU CA C 52.989 0.1 1 159 18 18 GLU CB C 26.490 0.1 1 160 18 18 GLU N N 122.417 0.1 1 161 19 19 GLY H H 8.504 0.003 1 162 19 19 GLY HA2 H 3.930 0.012 2 163 19 19 GLY HA3 H 4.056 0.002 2 164 19 19 GLY CA C 42.690 0.005 1 165 19 19 GLY N N 110.487 0.1 1 166 20 20 LYS H H 8.348 0.002 1 167 20 20 LYS HA H 4.278 0.001 1 168 20 20 LYS HB3 H 1.658 0.004 2 169 20 20 LYS HG3 H 1.260 0.05 2 170 20 20 LYS HD3 H 1.598 0.05 2 171 20 20 LYS HE3 H 2.942 0.05 2 172 20 20 LYS CB C 29.824 0.1 1 173 20 20 LYS N N 120.892 0.1 1 174 21 21 PHE H H 8.196 0.001 1 175 21 21 PHE HA H 4.661 0.002 1 176 21 21 PHE HB2 H 2.976 0.002 2 177 21 21 PHE HB3 H 2.995 0.015 2 178 21 21 PHE HD1 H 6.977 0.003 3 179 21 21 PHE HD2 H 6.977 0.003 3 180 21 21 PHE HE1 H 7.068 0.012 3 181 21 21 PHE HE2 H 7.068 0.012 3 182 21 21 PHE HZ H 7.165 0.05 1 183 21 21 PHE CA C 54.625 0.1 1 184 21 21 PHE CB C 39.439 0.1 1 185 21 21 PHE N N 119.510 0.1 1 186 22 22 TRP H H 8.292 0.002 1 187 22 22 TRP HA H 5.003 0.007 1 188 22 22 TRP HB2 H 3.181 0.005 2 189 22 22 TRP HB3 H 3.265 0.009 2 190 22 22 TRP HD1 H 7.267 0.002 1 191 22 22 TRP HE1 H 10.151 0.004 1 192 22 22 TRP HE3 H 7.564 0.011 1 193 22 22 TRP HZ2 H 7.241 0.000 1 194 22 22 TRP HZ3 H 7.445 0.002 1 195 22 22 TRP HH2 H 7.121 0.05 1 196 22 22 TRP CA C 53.793 0.1 1 197 22 22 TRP CB C 26.551 0.003 1 198 22 22 TRP N N 120.353 0.1 1 199 22 22 TRP NE1 N 129.330 0.1 1 200 23 23 CYS H H 8.671 0.016 1 201 23 23 CYS HA H 4.989 0.014 1 202 23 23 CYS HB3 H 2.777 0.008 2 203 23 23 CYS CA C 49.940 0.1 1 204 23 23 CYS CB C 38.541 0.1 1 205 23 23 CYS N N 122.911 0.1 1 206 24 24 PRO HA H 4.335 0.001 1 207 24 24 PRO HB2 H 2.226 0.006 2 208 24 24 PRO HG2 H 1.945 0.001 2 209 24 24 PRO HG3 H 1.996 0.004 2 210 24 24 PRO HD2 H 3.511 0.002 2 211 24 24 PRO HD3 H 3.664 0.001 2 212 24 24 PRO CA C 61.317 0.1 1 213 24 24 PRO CB C 29.138 0.1 1 214 24 24 PRO CD C 47.462 0.042 1 stop_ save_