data_25911 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; VG16KRKP solution structure in C.neoformans live cells ; _BMRB_accession_number 25911 _BMRB_flat_file_name bmr25911.str _Entry_type original _Submission_date 2015-12-01 _Accession_date 2015-12-01 _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 Bhunia Anirban . . 2 Datta Aritreyee . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-06 original BMRB . stop_ _Original_release_date 2016-10-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformation 1 of VG16KRKP in C.neoformans cells ; _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 Datta Aritreyee . . 2 Bhunia Anirban . . 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 VG16KRKP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 1765.171 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; VARGWKRKCPLFGKGG ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ALA 3 ARG 4 GLY 5 TRP 6 LYS 7 ARG 8 LYS 9 CYS 10 PRO 11 LEU 12 PHE 13 GLY 14 LYS 15 GLY 16 GLY 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 . . . . . . 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 '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 H2O 55.5 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' DSS 1 mM 'natural abundance' $entity 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . pH pressure 1 . atm temperature 273 . K 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 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '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 entity _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 2 2 ALA H H 8.667 0.035 1 2 2 2 ALA HA H 4.834 0.002 1 3 2 2 ALA HB H 1.401 0.008 1 4 3 3 ARG H H 8.096 0.003 1 5 3 3 ARG HA H 4.145 0.011 1 6 3 3 ARG HB2 H 1.752 0.005 2 7 3 3 ARG HB3 H 1.752 0.005 2 8 3 3 ARG HG2 H 1.586 0.002 2 9 3 3 ARG HG3 H 1.586 0.002 2 10 4 4 GLY H H 8.285 0.007 1 11 4 4 GLY HA2 H 3.889 0.019 2 12 4 4 GLY HA3 H 3.889 0.019 2 13 5 5 TRP H H 7.989 0.006 1 14 5 5 TRP HA H 4.593 0.003 1 15 5 5 TRP HB2 H 3.286 0.002 2 16 5 5 TRP HB3 H 3.286 0.002 2 17 5 5 TRP HD1 H 7.276 0.010 1 18 6 6 LYS H H 8.021 0.002 1 19 6 6 LYS HA H 4.130 0.004 1 20 6 6 LYS HB2 H 1.695 0.001 2 21 6 6 LYS HB3 H 1.695 0.001 2 22 6 6 LYS HG2 H 1.190 0.003 2 23 6 6 LYS HG3 H 1.190 0.003 2 24 6 6 LYS HD2 H 1.561 0.004 2 25 6 6 LYS HD3 H 1.561 0.004 2 26 7 7 ARG H H 8.257 0.004 1 27 7 7 ARG HA H 4.354 0.005 1 28 7 7 ARG HB2 H 1.752 0.003 2 29 7 7 ARG HB3 H 1.752 0.003 2 30 7 7 ARG HG2 H 1.484 0.001 2 31 7 7 ARG HG3 H 1.484 0.001 2 32 8 8 LYS H H 8.207 0.004 1 33 8 8 LYS HA H 4.256 0.003 1 34 8 8 LYS HB2 H 1.912 0.002 2 35 8 8 LYS HB3 H 1.912 0.002 2 36 8 8 LYS HG2 H 1.187 0.005 2 37 8 8 LYS HG3 H 1.187 0.005 2 38 8 8 LYS HD2 H 1.426 0.002 2 39 8 8 LYS HD3 H 1.426 0.002 2 40 9 9 CYS H H 8.366 0.003 1 41 9 9 CYS HA H 4.787 0.004 1 42 9 9 CYS HB2 H 2.897 0.003 1 43 9 9 CYS HB3 H 2.897 0.003 1 44 10 10 PRO HB3 H 2.244 0.001 1 45 10 10 PRO HD2 H 3.898 0.002 2 46 10 10 PRO HD3 H 3.898 0.002 2 47 11 11 LEU H H 8.206 0.002 1 48 11 11 LEU HA H 4.260 0.003 1 49 11 11 LEU HB2 H 1.759 0.002 2 50 11 11 LEU HB3 H 1.759 0.002 2 51 11 11 LEU HG H 1.535 0.003 1 52 11 11 LEU HD1 H 0.882 0.001 2 53 11 11 LEU HD2 H 0.882 0.001 2 54 12 12 PHE H H 8.184 0.002 1 55 12 12 PHE HA H 4.622 0.002 1 56 12 12 PHE HB2 H 3.199 0.002 1 57 12 12 PHE HB3 H 3.072 0.002 1 58 12 12 PHE HD1 H 7.273 0.002 3 59 12 12 PHE HD2 H 7.273 0.002 3 60 13 13 GLY H H 8.330 0.004 1 61 13 13 GLY HA2 H 3.917 0.002 2 62 13 13 GLY HA3 H 3.917 0.002 2 63 14 14 LYS H H 8.542 0.003 1 64 14 14 LYS HA H 4.292 0.002 1 65 14 14 LYS HB2 H 1.772 0.001 2 66 14 14 LYS HB3 H 1.772 0.001 2 67 14 14 LYS HG2 H 1.401 0.002 2 68 14 14 LYS HG3 H 1.401 0.002 2 69 14 14 LYS HD2 H 1.618 0.002 2 70 14 14 LYS HD3 H 1.618 0.002 2 71 15 15 GLY H H 8.515 0.003 1 72 15 15 GLY HA2 H 3.960 0.002 2 73 15 15 GLY HA3 H 3.960 0.002 2 74 16 16 GLY H H 8.327 0.003 1 75 16 16 GLY HA2 H 3.934 0.002 2 76 16 16 GLY HA3 H 3.934 0.002 2 stop_ save_