data_30013 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of porcinelactoferricin in TFE ; _BMRB_accession_number 30013 _BMRB_flat_file_name bmr30013.str _Entry_type original _Submission_date 2016-02-12 _Accession_date 2016-02-12 _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 Chan M. S. . 2 Tse M. K. . 3 Lo K. C. . 4 Sze K. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 165 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-13 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30022 'porcine lactoferricin' stop_ _Original_release_date 2016-03-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of porcine lactoferricin in TFE ; _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 Chan M. S. . 2 Tse M. K. . 3 Lo K. C. . 4 Sze K. H. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 Lactoferrin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Lactoferrin _Molecular_mass 3040.595 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; SKCRQWQSKIRRTNPIFCIR RASPT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 LYS 3 3 CYS 4 4 ARG 5 5 GLN 6 6 TRP 7 7 GLN 8 8 SER 9 9 LYS 10 10 ILE 11 11 ARG 12 12 ARG 13 13 THR 14 14 ASN 15 15 PRO 16 16 ILE 17 17 PHE 18 18 CYS 19 19 ILE 20 20 ARG 21 21 ARG 22 22 ALA 23 23 SER 24 24 PRO 25 25 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Pig 9823 Eukaryota Metazoa . . 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM 1H lactoferricin, trifluoroethanol/water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 1H stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE 600 MHz spectromete' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _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 'ionic strength' 0 . mM pH 6.9 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TSP H 1 'methyl protons' ppm 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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_4 stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 SER HA H 4.025 0.000 . 2 1 1 SER HB2 H 3.856 0.000 . 3 1 1 SER HB3 H 3.856 0.000 . 4 2 2 LYS H H 8.483 0.001 . 5 2 2 LYS HA H 4.036 0.002 . 6 2 2 LYS HB2 H 1.582 0.005 . 7 2 2 LYS HB3 H 1.582 0.005 . 8 2 2 LYS HG2 H 1.284 0.002 . 9 2 2 LYS HG3 H 1.206 0.003 . 10 2 2 LYS HD2 H 1.454 0.004 . 11 2 2 LYS HD3 H 1.454 0.004 . 12 2 2 LYS HE2 H 2.715 0.002 . 13 2 2 LYS HE3 H 2.715 0.002 . 14 2 2 LYS HZ H 7.125 0.002 . 15 3 3 CYS H H 7.692 0.000 . 16 3 3 CYS HA H 4.067 0.003 . 17 3 3 CYS HB2 H 2.737 0.001 . 18 3 3 CYS HB3 H 1.708 0.001 . 19 4 4 ARG H H 7.607 0.000 . 20 4 4 ARG HA H 3.895 0.000 . 21 4 4 ARG HB2 H 1.646 0.004 . 22 4 4 ARG HB3 H 1.646 0.004 . 23 4 4 ARG HG2 H 1.502 0.003 . 24 4 4 ARG HG3 H 1.457 0.005 . 25 4 4 ARG HD2 H 2.975 0.002 . 26 4 4 ARG HD3 H 2.975 0.002 . 27 4 4 ARG HE H 6.825 0.000 . 28 5 5 GLN H H 7.924 0.001 . 29 5 5 GLN HA H 3.811 0.002 . 30 5 5 GLN HB2 H 2.000 0.002 . 31 5 5 GLN HB3 H 1.946 0.004 . 32 5 5 GLN HG2 H 2.200 0.004 . 33 5 5 GLN HG3 H 2.200 0.004 . 34 5 5 GLN HE21 H 6.802 0.000 . 35 5 5 GLN HE22 H 5.951 0.000 . 36 6 6 TRP H H 7.907 0.000 . 37 6 6 TRP HA H 4.234 0.002 . 38 6 6 TRP HB2 H 3.165 0.000 . 39 6 6 TRP HB3 H 3.165 0.000 . 40 6 6 TRP HD1 H 6.910 0.000 . 41 6 6 TRP HE1 H 9.045 0.000 . 42 6 6 TRP HE3 H 7.321 0.001 . 43 6 6 TRP HZ2 H 7.172 0.001 . 44 6 6 TRP HZ3 H 6.854 0.001 . 45 6 6 TRP HH2 H 6.948 0.001 . 46 7 7 GLN H H 8.041 0.002 . 47 7 7 GLN HA H 3.595 0.002 . 48 7 7 GLN HB2 H 1.922 0.006 . 49 7 7 GLN HB3 H 1.840 0.000 . 50 7 7 GLN HG2 H 2.196 0.003 . 51 7 7 GLN HG3 H 2.061 0.002 . 52 7 7 GLN HE21 H 6.425 0.000 . 53 7 7 GLN HE22 H 5.883 0.000 . 54 8 8 SER H H 7.771 0.001 . 55 8 8 SER HA H 3.894 0.003 . 56 8 8 SER HB2 H 3.810 0.003 . 57 8 8 SER HB3 H 3.769 0.002 . 58 9 9 LYS H H 7.495 0.002 . 59 9 9 LYS HA H 3.764 0.003 . 60 9 9 LYS HB2 H 1.705 0.001 . 61 9 9 LYS HB3 H 1.705 0.001 . 62 9 9 LYS HG2 H 1.133 0.002 . 63 9 9 LYS HG3 H 1.133 0.002 . 64 9 9 LYS HD2 H 1.375 0.003 . 65 9 9 LYS HD3 H 1.304 0.007 . 66 9 9 LYS HE2 H 2.657 0.002 . 67 9 9 LYS HE3 H 2.657 0.002 . 68 9 9 LYS HZ H 7.035 0.004 . 69 10 10 ILE H H 7.818 0.001 . 70 10 10 ILE HA H 3.459 0.001 . 71 10 10 ILE HB H 1.573 0.004 . 72 10 10 ILE HG12 H 1.164 0.001 . 73 10 10 ILE HG13 H 0.818 0.006 . 74 10 10 ILE HG2 H 0.579 0.004 . 75 10 10 ILE HD1 H 0.451 0.001 . 76 11 11 ARG H H 7.681 0.001 . 77 11 11 ARG HA H 3.770 0.002 . 78 11 11 ARG HB2 H 1.545 0.004 . 79 11 11 ARG HB3 H 1.545 0.004 . 80 11 11 ARG HG2 H 1.277 0.005 . 81 11 11 ARG HG3 H 1.277 0.005 . 82 11 11 ARG HD2 H 2.815 0.001 . 83 11 11 ARG HD3 H 2.815 0.001 . 84 11 11 ARG HE H 6.709 0.000 . 85 12 12 ARG H H 7.436 0.003 . 86 12 12 ARG HA H 3.948 0.002 . 87 12 12 ARG HB2 H 1.697 0.006 . 88 12 12 ARG HB3 H 1.595 0.005 . 89 12 12 ARG HG2 H 1.511 0.002 . 90 12 12 ARG HG3 H 1.407 0.002 . 91 12 12 ARG HD2 H 2.896 0.004 . 92 12 12 ARG HD3 H 2.896 0.004 . 93 12 12 ARG HE H 6.610 0.001 . 94 13 13 THR H H 7.346 0.004 . 95 13 13 THR HA H 4.103 0.002 . 96 13 13 THR HB H 1.011 0.002 . 97 14 14 ASN H H 7.542 0.001 . 98 14 14 ASN HA H 4.728 0.003 . 99 14 14 ASN HB2 H 2.796 0.005 . 100 14 14 ASN HB3 H 2.591 0.004 . 101 14 14 ASN HD21 H 5.753 0.000 . 102 14 14 ASN HD22 H 6.755 0.000 . 103 15 15 PRO HA H 4.104 0.001 . 104 15 15 PRO HB2 H 2.155 0.002 . 105 15 15 PRO HB3 H 1.717 0.000 . 106 15 15 PRO HG2 H 1.843 0.002 . 107 15 15 PRO HG3 H 1.843 0.002 . 108 15 15 PRO HD2 H 3.532 0.000 . 109 15 15 PRO HD3 H 3.421 0.000 . 110 16 16 ILE H H 7.443 0.001 . 111 16 16 ILE HA H 3.579 0.005 . 112 16 16 ILE HB H 1.665 0.002 . 113 16 16 ILE HG12 H 1.017 0.008 . 114 16 16 ILE HG13 H 0.620 0.003 . 115 16 16 ILE HG2 H 0.553 0.000 . 116 16 16 ILE HD1 H 1.254 0.006 . 117 17 17 PHE H H 7.277 0.002 . 118 17 17 PHE HA H 4.059 0.001 . 119 17 17 PHE HB2 H 2.941 0.002 . 120 17 17 PHE HB3 H 3.085 0.005 . 121 17 17 PHE HD1 H 7.218 0.000 . 122 17 17 PHE HD2 H 7.218 0.000 . 123 17 17 PHE HE1 H 7.585 0.000 . 124 17 17 PHE HE2 H 7.513 0.000 . 125 17 17 PHE HZ H 7.104 0.000 . 126 18 18 CYS H H 7.596 0.002 . 127 18 18 CYS HA H 3.873 0.004 . 128 18 18 CYS HB2 H 2.635 0.003 . 129 18 18 CYS HB3 H 2.876 0.005 . 130 19 19 ILE H H 7.890 0.001 . 131 19 19 ILE HA H 3.609 0.000 . 132 19 19 ILE HB H 1.672 0.004 . 133 19 19 ILE HG12 H 0.929 0.004 . 134 19 19 ILE HG13 H 1.481 0.003 . 135 19 19 ILE HG2 H 0.678 0.003 . 136 19 19 ILE HD1 H 0.614 0.003 . 137 20 20 ARG HB2 H 1.499 0.000 . 138 20 20 ARG HB3 H 1.499 0.000 . 139 20 20 ARG HG2 H 1.362 0.000 . 140 20 20 ARG HG3 H 1.362 0.000 . 141 20 20 ARG HD2 H 2.853 0.007 . 142 20 20 ARG HD3 H 2.853 0.007 . 143 21 21 ARG H H 7.847 0.003 . 144 21 21 ARG HB2 H 1.484 0.000 . 145 21 21 ARG HB3 H 1.484 0.000 . 146 21 21 ARG HG2 H 1.370 0.000 . 147 21 21 ARG HG3 H 1.370 0.000 . 148 21 21 ARG HD2 H 2.865 0.000 . 149 21 21 ARG HD3 H 2.865 0.000 . 150 21 21 ARG HE H 6.617 0.001 . 151 22 22 ALA H H 7.405 0.003 . 152 22 22 ALA HA H 4.104 0.003 . 153 22 22 ALA HB H 1.215 0.000 . 154 23 23 SER H H 7.464 0.000 . 155 23 23 SER HA H 4.127 0.000 . 156 23 23 SER HB2 H 3.711 0.000 . 157 23 23 SER HB3 H 3.711 0.000 . 158 24 24 PRO HB2 H 1.343 0.005 . 159 24 24 PRO HB3 H 1.063 0.005 . 160 24 24 PRO HG2 H 1.339 0.000 . 161 24 24 PRO HG3 H 1.339 0.000 . 162 24 24 PRO HD2 H 2.061 0.000 . 163 24 24 PRO HD3 H 1.975 0.000 . 164 25 25 THR HA H 4.327 0.000 . 165 25 25 THR HB H 2.005 0.004 . stop_ save_