data_15934 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for M-crystallin (calcium bound form) in presence of 6 M Gdn-Hcl ; _BMRB_accession_number 15934 _BMRB_flat_file_name bmr15934.str _Entry_type original _Submission_date 2008-08-30 _Accession_date 2008-08-30 _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 Barnwal 'Ravi Pratap' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 80 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-20 update BMRB 'added PubMed ID' 2009-06-05 update BMRB 'completed entry citation' 2009-03-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15918 'M-crystallin (calcium bound form) in presence of 4 M Gdn-Hcl' 6904 'M-Crystallin Ca2+ loaded (HOLO) monomer' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Complete backbone assignment of a Ca2+-binding protein of the betagamma-crystallin superfamily from Methanosarcina acetivorans, at two denaturant concentrations' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636958 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barnwal Ravi P. . 2 Agarwal Geetika . . 3 Sharma Yogendra . . 4 Chary Kandala V.R. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 3 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 107 _Page_last 110 _Year 2009 _Details . loop_ _Keyword cataract crystallin 'eye lens' folding stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'M-crystallin in 6M Gdn-HCl' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $M-crystallin_in_6M_Gdn-HCl 'calcium ion' $CA stop_ _System_molecular_weight . _System_physical_state denatured _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_M-crystallin_in_6M_Gdn-HCl _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common M-crystallin_in_6M_Gdn-HCl _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function cataract folding stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; MNAAEVIVYEHVNFGGKSFD ATSDQPGAGDNLNDKISSIK VKSGTWRFYEYINYGGRYWD LGPGEYSSVESAGIPDNSIS SFRQI ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 ALA 4 ALA 5 GLU 6 VAL 7 ILE 8 VAL 9 TYR 10 GLU 11 HIS 12 VAL 13 ASN 14 PHE 15 GLY 16 GLY 17 LYS 18 SER 19 PHE 20 ASP 21 ALA 22 THR 23 SER 24 ASP 25 GLN 26 PRO 27 GLY 28 ALA 29 GLY 30 ASP 31 ASN 32 LEU 33 ASN 34 ASP 35 LYS 36 ILE 37 SER 38 SER 39 ILE 40 LYS 41 VAL 42 LYS 43 SER 44 GLY 45 THR 46 TRP 47 ARG 48 PHE 49 TYR 50 GLU 51 TYR 52 ILE 53 ASN 54 TYR 55 GLY 56 GLY 57 ARG 58 TYR 59 TRP 60 ASP 61 LEU 62 GLY 63 PRO 64 GLY 65 GLU 66 TYR 67 SER 68 SER 69 VAL 70 GLU 71 SER 72 ALA 73 GLY 74 ILE 75 PRO 76 ASP 77 ASN 78 SER 79 ILE 80 SER 81 SER 82 PHE 83 ARG 84 GLN 85 ILE 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 BMRB 15918 M-crystallin_(calcium_bound)_in_presence_of_4M_Gdn-HCl 100.00 85 100.00 100.00 7.09e-54 PDB 2K1W "Nmr Solution Structure Of M-Crystallin In Calcium Loaded Form(Holo)." 100.00 85 100.00 100.00 7.09e-54 PDB 2K1X "Nmr Solution Structure Of M-Crystallin In Calcium Free Form (Apo)" 100.00 85 100.00 100.00 7.09e-54 PDB 3HZ2 "Crystal Structure Of A Betagamma-Crystallin From An Archaea" 98.82 84 100.00 100.00 8.53e-53 GB AAM05909 "beta/gama crystallin family protein [Methanosarcina acetivorans C2A]" 100.00 120 98.82 100.00 3.14e-53 REF WP_048065429 "hypothetical protein [Methanosarcina acetivorans]" 100.00 114 98.82 100.00 1.73e-53 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 18:14:40 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $M-crystallin_in_6M_Gdn-HCl 'E. coli' 562 Eubacteria . Escherichia coli 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 $M-crystallin_in_6M_Gdn-HCl 'recombinant technology' . Escherichia coli . pET21a 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 $M-crystallin_in_6M_Gdn-HCl 1.3 mM '[U-99% 13C; U-99% 15N]' $CA 6-10 mM 'natural abundance' Gdn-Hcl 6000 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _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_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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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 298 . 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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' 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 'subunit 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 3 3 ALA H H 8.609 0.020 1 2 3 3 ALA N N 125.827 0.3 1 3 4 4 ALA H H 8.416 0.020 1 4 4 4 ALA N N 123.156 0.3 1 5 5 5 GLU H H 8.428 0.020 1 6 5 5 GLU N N 120.476 0.3 1 7 6 6 VAL H H 8.196 0.020 1 8 6 6 VAL N N 121.767 0.3 1 9 7 7 ILE H H 8.329 0.020 1 10 7 7 ILE N N 126.289 0.3 1 11 8 8 VAL H H 8.251 0.020 1 12 8 8 VAL N N 125.658 0.3 1 13 9 9 TYR H H 8.429 0.020 1 14 9 9 TYR N N 125.264 0.3 1 15 10 10 GLU H H 8.560 0.020 1 16 10 10 GLU N N 122.963 0.3 1 17 11 11 HIS H H 8.643 0.020 1 18 11 11 HIS N N 120.686 0.3 1 19 12 12 VAL H H 8.281 0.020 1 20 12 12 VAL N N 121.435 0.3 1 21 13 13 ASN H H 8.614 0.020 1 22 13 13 ASN N N 122.967 0.3 1 23 14 14 PHE H H 8.464 0.020 1 24 14 14 PHE N N 122.235 0.3 1 25 15 15 GLY H H 8.594 0.020 1 26 15 15 GLY N N 111.098 0.3 1 27 16 16 GLY H H 8.212 0.020 1 28 16 16 GLY N N 109.577 0.3 1 29 17 17 LYS H H 8.400 0.020 1 30 17 17 LYS N N 121.630 0.3 1 31 18 18 SER H H 8.501 0.020 1 32 18 18 SER N N 117.707 0.3 1 33 19 19 PHE H H 8.460 0.020 1 34 19 19 PHE N N 122.960 0.3 1 35 20 20 ASP H H 8.483 0.020 1 36 20 20 ASP N N 122.497 0.3 1 37 21 21 ALA H H 8.393 0.020 1 38 21 21 ALA N N 125.243 0.3 1 39 22 22 THR H H 8.327 0.020 1 40 22 22 THR N N 112.584 0.3 1 41 23 23 SER H H 8.373 0.020 1 42 23 23 SER N N 117.934 0.3 1 43 24 24 ASP H H 8.597 0.020 1 44 24 24 ASP N N 123.140 0.3 1 45 25 25 GLN H H 8.384 0.020 1 46 25 25 GLN N N 121.083 0.3 1 47 27 27 GLY H H 8.673 0.020 1 48 27 27 GLY N N 110.454 0.3 1 49 28 28 ALA H H 8.344 0.020 1 50 28 28 ALA N N 124.330 0.3 1 51 29 29 GLY H H 8.585 0.020 1 52 29 29 GLY N N 108.876 0.3 1 53 30 30 ASP H H 8.413 0.020 1 54 30 30 ASP N N 121.007 0.3 1 55 31 31 ASN H H 8.637 0.020 1 56 31 31 ASN N N 119.537 0.3 1 57 32 32 LEU H H 8.425 0.020 1 58 32 32 LEU N N 122.786 0.3 1 59 33 33 ASN H H 8.547 0.020 1 60 33 33 ASN N N 119.282 0.3 1 61 34 34 ASP H H 8.457 0.020 1 62 34 34 ASP N N 121.519 0.3 1 63 35 35 LYS H H 8.381 0.020 1 64 35 35 LYS N N 121.746 0.3 1 65 36 36 ILE H H 8.312 0.020 1 66 36 36 ILE N N 122.386 0.3 1 67 37 37 SER H H 8.502 0.020 1 68 37 37 SER N N 120.282 0.3 1 69 38 38 SER H H 8.504 0.020 1 70 38 38 SER N N 118.990 0.3 1 71 39 39 ILE H H 8.256 0.020 1 72 39 39 ILE N N 122.729 0.3 1 73 40 40 LYS H H 8.494 0.020 1 74 40 40 LYS N N 126.300 0.3 1 75 41 41 VAL H H 8.257 0.020 1 76 41 41 VAL N N 122.400 0.3 1 77 42 42 LYS H H 8.556 0.020 1 78 42 42 LYS N N 125.959 0.3 1 79 43 43 SER H H 8.495 0.020 1 80 43 43 SER N N 117.990 0.3 1 81 44 44 GLY H H 8.591 0.020 1 82 44 44 GLY N N 111.713 0.3 1 83 45 45 THR H H 8.162 0.020 1 84 45 45 THR N N 113.974 0.3 1 85 46 46 TRP H H 8.284 0.020 1 86 46 46 TRP N N 124.027 0.3 1 87 47 47 ARG H H 8.134 0.020 1 88 47 47 ARG N N 122.853 0.3 1 89 48 48 PHE H H 8.167 0.020 1 90 48 48 PHE N N 121.423 0.3 1 91 49 49 TYR H H 8.106 0.020 1 92 49 49 TYR N N 121.467 0.3 1 93 50 50 GLU H H 8.374 0.020 1 94 50 50 GLU N N 122.778 0.3 1 95 51 51 TYR H H 8.223 0.020 1 96 51 51 TYR N N 121.416 0.3 1 97 52 52 ILE H H 8.120 0.020 1 98 52 52 ILE N N 122.764 0.3 1 99 53 53 ASN H H 8.434 0.020 1 100 53 53 ASN N N 123.062 0.3 1 101 54 54 TYR H H 8.347 0.020 1 102 54 54 TYR N N 122.360 0.3 1 103 55 55 GLY H H 8.513 0.020 1 104 55 55 GLY N N 110.930 0.3 1 105 56 56 GLY H H 8.135 0.020 1 106 56 56 GLY N N 109.252 0.3 1 107 57 57 ARG H H 8.288 0.020 1 108 57 57 ARG N N 121.196 0.3 1 109 58 58 TYR H H 8.317 0.020 1 110 58 58 TYR N N 121.281 0.3 1 111 59 59 TRP H H 8.061 0.020 1 112 59 59 TRP N N 122.011 0.3 1 113 60 60 ASP H H 8.344 0.020 1 114 60 60 ASP N N 122.044 0.3 1 115 61 61 LEU H H 8.151 0.020 1 116 61 61 LEU N N 122.294 0.3 1 117 62 62 GLY H H 8.525 0.020 1 118 62 62 GLY N N 110.033 0.3 1 119 64 64 GLY H H 8.633 0.020 1 120 64 64 GLY N N 110.231 0.3 1 121 65 65 GLU H H 8.331 0.020 1 122 65 65 GLU N N 121.178 0.3 1 123 66 66 TYR H H 8.401 0.020 1 124 66 66 TYR N N 121.150 0.3 1 125 67 67 SER H H 8.392 0.020 1 126 67 67 SER N N 117.745 0.3 1 127 68 68 SER H H 8.554 0.020 1 128 68 68 SER N N 118.999 0.3 1 129 69 69 VAL H H 8.267 0.020 1 130 69 69 VAL N N 121.528 0.3 1 131 70 70 GLU H H 8.569 0.020 1 132 70 70 GLU N N 124.183 0.3 1 133 71 71 SER H H 8.402 0.020 1 134 71 71 SER N N 117.236 0.3 1 135 72 72 ALA H H 8.470 0.020 1 136 72 72 ALA N N 126.265 0.3 1 137 73 73 GLY H H 8.453 0.020 1 138 73 73 GLY N N 108.748 0.3 1 139 74 74 ILE H H 8.164 0.020 1 140 74 74 ILE N N 121.924 0.3 1 141 76 76 ASP H H 8.596 0.020 1 142 76 76 ASP N N 121.734 0.3 1 143 77 77 ASN H H 8.553 0.020 1 144 77 77 ASN N N 119.917 0.3 1 145 78 78 SER H H 8.494 0.020 1 146 78 78 SER N N 116.632 0.3 1 147 79 79 ILE H H 8.263 0.020 1 148 79 79 ILE N N 122.475 0.3 1 149 80 80 SER H H 8.481 0.020 1 150 80 80 SER N N 119.894 0.3 1 151 81 81 SER H H 8.435 0.020 1 152 81 81 SER N N 118.641 0.3 1 153 82 82 PHE H H 8.370 0.020 1 154 82 82 PHE N N 122.569 0.3 1 155 83 83 ARG H H 8.341 0.020 1 156 83 83 ARG N N 122.915 0.3 1 157 84 84 GLN H H 8.536 0.020 1 158 84 84 GLN N N 123.175 0.3 1 159 85 85 ILE H H 8.032 0.020 1 160 85 85 ILE N N 127.408 0.3 1 stop_ save_