data_18023 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cyclo-TC1 Trp-cage ; _BMRB_accession_number 18023 _BMRB_flat_file_name bmr18023.str _Entry_type original _Submission_date 2011-10-26 _Accession_date 2011-10-26 _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 Lin Jasper C. . 2 Scian Michele . . 3 Andersen Niels H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-06 update BMRB 'update entry citation' 2012-07-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Crystal and NMR structures of a Trp-cage mini-protein benchmark for computational fold prediction.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22802678 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Scian Michele . . 2 Lin Jasper C. . 3 'Le Trong' Isolde . . 4 Makhatadze George I. . 5 Stenkamp Ronald E. . 6 Andersen Niels H. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 109 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12521 _Page_last 12525 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cyclo-TC1 Trp-cage' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cyclo-TC1 Trp-cage' $Cyclo-TC1 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_Cyclo-TC1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cyclo-TC1 _Molecular_mass 2144.259 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; GDAYAQWLADGGPSSGRPPP SG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 1 ASP 3 2 ALA 4 3 TYR 5 4 ALA 6 5 GLN 7 6 TRP 8 7 LEU 9 8 ALA 10 9 ASP 11 10 GLY 12 11 GLY 13 12 PRO 14 13 SER 15 14 SER 16 15 GLY 17 16 ARG 18 17 PRO 19 18 PRO 20 19 PRO 21 20 SER 22 21 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 2LL5 "Cyclo-Tc1 Trp-Cage" 100.00 22 100.00 100.00 4.53e-05 PDB 3UC7 "Trp-Cage Cyclo-Tc1 - Monoclinic Crystal Form" 100.00 22 100.00 100.00 4.53e-05 PDB 3UC8 "Trp-Cage Cyclo-Tc1 - Tetragonal Crystal Form" 100.00 22 100.00 100.00 4.53e-05 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Cyclo-TC1 . . . . . . 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 $Cyclo-TC1 '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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Cyclo-TC1 . mM 1.0 1.5 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _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 temperature 280 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 50. . mM 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' 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 'Cyclo-TC1 Trp-cage' _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 GLY H H 8.713 0.005 1 2 -1 1 GLY HA2 H 3.917 0.005 2 3 -1 1 GLY HA3 H 4.120 0.005 2 4 1 2 ASP H H 8.928 0.005 1 5 1 2 ASP HA H 4.517 0.005 1 6 1 2 ASP HB2 H 2.683 0.005 2 7 1 2 ASP HB3 H 2.722 0.005 2 8 2 3 ALA H H 8.801 0.005 1 9 2 3 ALA HA H 4.283 0.005 1 10 2 3 ALA HB H 1.491 0.005 1 11 3 4 TYR H H 8.442 0.005 1 12 3 4 TYR HA H 3.994 0.005 1 13 3 4 TYR HB2 H 2.899 0.005 1 14 3 4 TYR HB3 H 3.110 0.005 1 15 3 4 TYR HD1 H 7.090 0.005 1 16 3 4 TYR HD2 H 7.090 0.005 1 17 3 4 TYR HE1 H 6.781 0.005 1 18 3 4 TYR HE2 H 6.781 0.005 1 19 4 5 ALA H H 8.005 0.005 1 20 4 5 ALA HA H 4.164 0.005 1 21 4 5 ALA HB H 1.634 0.005 1 22 5 6 GLN H H 8.053 0.005 1 23 5 6 GLN HA H 4.004 0.005 1 24 5 6 GLN HB2 H 2.152 0.005 2 25 5 6 GLN HB3 H 2.215 0.005 2 26 5 6 GLN HG2 H 2.406 0.005 2 27 5 6 GLN HG3 H 2.406 0.005 2 28 5 6 GLN HE21 H 7.039 0.005 2 29 5 6 GLN HE22 H 7.842 0.005 2 30 6 7 TRP H H 8.119 0.005 1 31 6 7 TRP HA H 4.186 0.005 1 32 6 7 TRP HB2 H 3.057 0.005 1 33 6 7 TRP HB3 H 3.569 0.005 1 34 6 7 TRP HD1 H 6.985 0.005 1 35 6 7 TRP HE1 H 9.768 0.005 1 36 6 7 TRP HE3 H 6.886 0.005 1 37 6 7 TRP HZ2 H 7.184 0.005 1 38 6 7 TRP HZ3 H 7.087 0.005 1 39 6 7 TRP HH2 H 7.241 0.005 1 40 7 8 LEU H H 8.503 0.005 1 41 7 8 LEU HA H 3.370 0.005 1 42 7 8 LEU HB2 H 1.883 0.005 1 43 7 8 LEU HB3 H 1.390 0.005 1 44 7 8 LEU HG H 1.590 0.005 1 45 7 8 LEU HD1 H 1.005 0.005 2 46 7 8 LEU HD2 H 0.895 0.005 2 47 8 9 ALA H H 7.942 0.005 1 48 8 9 ALA HA H 4.052 0.005 1 49 8 9 ALA HB H 1.484 0.005 1 50 9 10 ASP H H 7.918 0.005 1 51 9 10 ASP HA H 4.560 0.005 1 52 9 10 ASP HB2 H 2.718 0.005 1 53 9 10 ASP HB3 H 2.896 0.005 1 54 10 11 GLY H H 7.529 0.005 1 55 10 11 GLY HA2 H 3.440 0.005 1 56 10 11 GLY HA3 H 4.174 0.005 1 57 11 12 GLY H H 8.329 0.005 1 58 11 12 GLY HA2 H 0.589 0.005 1 59 11 12 GLY HA3 H 3.039 0.005 1 60 12 13 PRO HA H 4.601 0.005 1 61 12 13 PRO HB2 H 2.065 0.005 1 62 12 13 PRO HB3 H 2.530 0.005 1 63 12 13 PRO HG2 H 2.172 0.005 1 64 12 13 PRO HG3 H 2.172 0.005 1 65 12 13 PRO HD2 H 3.812 0.005 1 66 12 13 PRO HD3 H 3.460 0.005 1 67 13 14 SER H H 7.642 0.005 1 68 13 14 SER HA H 4.416 0.005 1 69 13 14 SER HB2 H 3.917 0.005 2 70 13 14 SER HB3 H 3.917 0.005 2 71 14 15 SER H H 8.268 0.005 1 72 14 15 SER HA H 4.135 0.005 1 73 14 15 SER HB2 H 3.908 0.005 1 74 14 15 SER HB3 H 3.499 0.005 1 75 15 16 GLY H H 7.890 0.005 1 76 15 16 GLY HA2 H 3.815 0.005 1 77 15 16 GLY HA3 H 4.276 0.005 1 78 16 17 ARG H H 8.094 0.005 1 79 16 17 ARG HA H 5.069 0.005 1 80 16 17 ARG HB2 H 1.674 0.005 2 81 16 17 ARG HB3 H 1.931 0.005 2 82 16 17 ARG HG2 H 1.673 0.005 2 83 16 17 ARG HG3 H 1.772 0.005 2 84 16 17 ARG HD2 H 3.247 0.005 2 85 16 17 ARG HD3 H 3.362 0.005 2 86 16 17 ARG HE H 7.779 0.005 1 87 17 18 PRO HA H 4.761 0.005 1 88 17 18 PRO HB2 H 1.762 0.005 1 89 17 18 PRO HB3 H 2.303 0.005 1 90 17 18 PRO HG2 H 1.778 0.005 1 91 17 18 PRO HG3 H 1.778 0.005 1 92 17 18 PRO HD2 H 3.689 0.005 1 93 17 18 PRO HD3 H 3.884 0.005 1 94 18 19 PRO HA H 2.368 0.005 1 95 18 19 PRO HB2 H 1.293 0.005 1 96 18 19 PRO HB3 H 0.167 0.005 1 97 18 19 PRO HG2 H 1.756 0.005 1 98 18 19 PRO HG3 H 1.871 0.005 1 99 18 19 PRO HD2 H 3.533 0.005 1 100 18 19 PRO HD3 H 3.533 0.005 1 101 19 20 PRO HA H 4.587 0.005 1 102 19 20 PRO HB2 H 1.912 0.005 1 103 19 20 PRO HB3 H 2.282 0.005 1 104 19 20 PRO HG2 H 1.653 0.005 1 105 19 20 PRO HG3 H 1.653 0.005 1 106 19 20 PRO HD2 H 2.801 0.005 1 107 19 20 PRO HD3 H 3.337 0.005 1 108 20 21 SER H H 8.513 0.005 1 109 20 21 SER HA H 4.224 0.005 1 110 20 21 SER HB2 H 3.807 0.005 2 111 20 21 SER HB3 H 3.807 0.005 2 112 21 22 GLY H H 7.903 0.005 1 113 21 22 GLY HA2 H 3.808 0.005 2 114 21 22 GLY HA3 H 4.179 0.005 2 stop_ save_