data_16854 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; an eye lens fragment from human alpha-crystallin ; _BMRB_accession_number 16854 _BMRB_flat_file_name bmr16854.str _Entry_type original _Submission_date 2010-04-11 _Accession_date 2010-04-11 _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 Chary Kandala V.R. . 2 Srivastava Atul K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-02 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR resonance assignment of an eye lens fragment from huma aloha crystallin' _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 Chary Kandala V.R. . 2 Srivastava Atul K. . 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 'eye lens fragment' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'eye lens fragment' $fragment 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_fragment _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common fragment _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence SDRDKFVIFLDVKHF loop_ _Residue_seq_code _Residue_label 1 SER 2 ASP 3 ARG 4 ASP 5 LYS 6 PHE 7 VAL 8 ILE 9 PHE 10 LEU 11 ASP 12 VAL 13 LYS 14 HIS 15 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 3L1E "Bovine Alphaa Crystallin Zinc Bound" 100.00 106 100.00 100.00 1.91e+00 PDB 3L1F "Bovine Alphaa Crystallin" 100.00 103 100.00 100.00 1.92e+00 DBJ BAA95535 "alphaA-crystallin (CRYA1) [Homo sapiens]" 100.00 173 100.00 100.00 5.07e+00 DBJ BAE25387 "unnamed protein product [Mus musculus]" 100.00 173 100.00 100.00 4.77e+00 EMBL CAA24530 "crystallin [Rattus norvegicus]" 100.00 121 100.00 100.00 2.15e+00 EMBL CAA26696 "alpha A crystallin [Mesocricetus auratus]" 100.00 127 100.00 100.00 3.55e+00 EMBL CAA32891 "crystallin [Homo sapiens]" 100.00 104 100.00 100.00 3.16e+00 EMBL CAA64668 "alpha-A-crystallin [Oryctolagus cuniculus]" 100.00 173 100.00 100.00 4.72e+00 EMBL CAC35358 "alphaA-crystallin [Cavia porcellus]" 100.00 31 100.00 100.00 3.18e+00 GB AAA30471 "alpha-A-crystallin [Bos taurus]" 100.00 173 100.00 100.00 4.63e+00 GB AAA37469 "alpha-A crystallin, partial [Mus musculus]" 100.00 103 100.00 100.00 2.89e+00 GB AAA37470 "alpha-A-ins crystallin, partial [Mus musculus]" 100.00 126 100.00 100.00 3.57e+00 GB AAA37471 "alpha-A-crystallin, partial [Mus musculus]" 100.00 163 100.00 100.00 3.97e+00 GB AAA66165 "alpha-A-ins-crystallin [Nannospalax ehrenbergi]" 100.00 196 100.00 100.00 5.27e+00 PIR CYGCAA "alpha-crystallin chain A - bush baby (tentative sequence)" 100.00 173 100.00 100.00 4.58e+00 PRF 1504307A "alphaA crystallin" 100.00 127 100.00 100.00 3.95e+00 PRF 2021294A "alpha-A crystallin" 100.00 173 100.00 100.00 5.07e+00 PRF 751000A "crystallin alphaA" 100.00 173 100.00 100.00 4.63e+00 PRF 751000B "crystallin alphaA" 100.00 172 100.00 100.00 4.98e+00 PRF 751000C "crystallin alphaA2" 100.00 173 100.00 100.00 4.77e+00 REF NP_000385 "alpha-crystallin A chain [Homo sapiens]" 100.00 173 100.00 100.00 5.07e+00 REF NP_001012476 "alpha-crystallin A chain [Ovis aries]" 100.00 173 100.00 100.00 4.54e+00 REF NP_001074367 "alpha-crystallin A chain [Canis lupus familiaris]" 100.00 173 100.00 100.00 4.77e+00 REF NP_001075875 "alpha-crystallin A chain [Oryctolagus cuniculus]" 100.00 173 100.00 100.00 4.58e+00 REF NP_001157483 "alpha-crystallin A chain [Equus caballus]" 100.00 173 100.00 100.00 4.58e+00 SP P02470 "RecName: Full=Alpha-crystallin A chain; Contains: RecName: Full=Alpha-crystallin A(1-172); Contains: RecName: Full=Alpha-crysta" 100.00 173 100.00 100.00 4.63e+00 SP P02472 "RecName: Full=Alpha-crystallin A chain" 100.00 173 100.00 100.00 4.82e+00 SP P02474 "RecName: Full=Alpha-crystallin A chain" 100.00 173 100.00 100.00 4.45e+00 SP P02475 "RecName: Full=Alpha-crystallin A chain" 100.00 173 100.00 100.00 4.58e+00 SP P02476 "RecName: Full=Alpha-crystallin A chain" 100.00 173 100.00 100.00 4.58e+00 TPG DAA32986 "TPA: alpha-crystallin A chain [Bos taurus]" 100.00 173 100.00 100.00 4.63e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $fragment Human 9606 Eukaryota Metazoa Homo sapiens 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 $fragment 'chemical synthesis' . . . . 'not applicable' 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 $fragment 700 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $fragment 700 uM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address http://www.nmr.ch/doku.php . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-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 temperature 298 . K pH 6.8 . 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 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_referenced_eye_lens_fragment _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'eye lens fragment' _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 ASP H H 8.9369 0.02 1 2 2 2 ASP HA H 4.7549 0.02 1 3 2 2 ASP HB2 H 2.9059 0.02 2 4 2 2 ASP HB3 H 2.8319 0.02 2 5 3 3 ARG H H 8.4529 0.02 1 6 3 3 ARG HA H 4.2639 0.02 1 7 3 3 ARG HB2 H 1.8429 0.02 2 8 3 3 ARG HB3 H 1.7409 0.02 2 9 3 3 ARG HD2 H 3.1729 0.02 1 10 3 3 ARG HD3 H 3.1729 0.02 1 11 3 3 ARG HG2 H 1.6119 0.02 1 12 3 3 ARG HG3 H 1.6119 0.02 1 13 4 4 ASP H H 8.3379 0.02 1 14 4 4 ASP HA H 4.6139 0.02 1 15 4 4 ASP HB2 H 2.8399 0.02 2 16 4 4 ASP HB3 H 2.7939 0.02 2 17 5 5 LYS H H 8.1599 0.02 1 18 5 5 LYS HA H 4.1899 0.02 1 19 6 6 PHE H H 8.0849 0.02 1 20 6 6 PHE HA H 4.6319 0.02 1 21 6 6 PHE HB2 H 3.1209 0.02 2 22 6 6 PHE HB3 H 2.9819 0.02 2 23 7 7 VAL H H 7.9409 0.02 1 24 7 7 VAL HA H 3.9989 0.02 1 25 7 7 VAL HB H 1.9029 0.02 1 26 7 7 VAL HG1 H 0.8559 0.02 1 27 7 7 VAL HG2 H 0.7399 0.02 1 28 8 8 ILE H H 8.0709 0.02 1 29 8 8 ILE HA H 4.0629 0.02 1 30 8 8 ILE HB H 1.7359 0.02 1 31 8 8 ILE HD1 H 0.8029 0.02 1 32 8 8 ILE HG12 H 1.4119 0.02 1 33 8 8 ILE HG2 H 1.1119 0.02 1 34 9 9 PHE H H 8.3179 0.02 1 35 9 9 PHE HA H 4.6189 0.02 1 36 9 9 PHE HB2 H 3.0789 0.02 2 37 9 9 PHE HB3 H 2.9739 0.02 2 38 10 10 LEU H H 8.1589 0.02 1 39 10 10 LEU HA H 4.2899 0.02 1 40 10 10 LEU HD1 H 0.8739 0.02 1 41 10 10 LEU HD2 H 0.8329 0.02 1 42 11 11 ASP H H 8.3719 0.02 1 43 11 11 ASP HA H 4.6509 0.02 1 44 11 11 ASP HB2 H 2.9119 0.02 2 45 11 11 ASP HB3 H 2.7429 0.02 2 46 12 12 VAL H H 7.9619 0.02 1 47 12 12 VAL HA H 4.0439 0.02 1 48 12 12 VAL HB H 2.0229 0.02 1 49 12 12 VAL HG1 H 0.8679 0.02 1 50 12 12 VAL HG2 H 0.8429 0.02 1 51 13 13 LYS H H 8.2929 0.02 1 52 13 13 LYS HA H 4.2059 0.02 1 53 13 13 LYS HB2 H 1.6309 0.02 1 54 13 13 LYS HB3 H 1.6309 0.02 1 55 13 13 LYS HD2 H 1.3349 0.02 1 56 13 13 LYS HD3 H 1.3349 0.02 1 57 13 13 LYS HG2 H 1.2559 0.02 1 58 13 13 LYS HG3 H 1.2559 0.02 1 59 14 14 HIS H H 8.3779 0.02 1 60 14 14 HIS HA H 4.6349 0.02 1 61 14 14 HIS HB2 H 3.1619 0.02 2 62 14 14 HIS HB3 H 3.0769 0.02 2 63 15 15 PHE H H 8.2809 0.02 1 64 15 15 PHE HA H 4.5719 0.02 1 65 15 15 PHE HB2 H 3.2029 0.02 2 66 15 15 PHE HB3 H 2.9799 0.02 2 stop_ save_