data_6040 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SP-B C-terminal peptide in SDS micelles ; _BMRB_accession_number 6040 _BMRB_flat_file_name bmr6040.str _Entry_type original _Submission_date 2003-12-11 _Accession_date 2003-12-11 _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 Booth V. . . 2 Waring A. J. . 3 Walther F. J. . 4 Keough K. M.W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 94 "15N chemical shifts" 6 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-01-14 original author . stop_ _Original_release_date 2005-01-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structures of the C-terminal segment of surfactant protein B in detergent micelles and hexafluoro-2-propanol. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15568810 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Booth V. . . 2 Waring A. J. . 3 Walther F. J. . 4 Keough K. M.W. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 43 _Journal_issue 48 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15187 _Page_last 15194 _Year 2004 _Details . loop_ _Keyword lung surfactant SP-B stop_ save_ ################################## # Molecular system description # ################################## save_system_SP-B _Saveframe_category molecular_system _Mol_system_name 'Pulmonary surfactant-associated protein B' _Abbreviation_common 'Pulmonary surfactant-associated protein B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Pulmonary surfactant-associated protein B' $SP-B stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SP-B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Pulmonary surfactant-associated protein B' _Abbreviation_common 'Pulmonary surfactant-associated protein B' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence GRMLPQLVCRLVLRCS loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 63 GLY 2 64 ARG 3 65 MET 4 66 LEU 5 67 PRO 6 68 GLN 7 69 LEU 8 70 VAL 9 71 CYS 10 72 ARG 11 73 LEU 12 74 VAL 13 75 LEU 14 76 ARG 15 77 CYS 16 78 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 18809 SP-B_C-terminal 100.00 22 100.00 100.00 5.40e-01 BMRB 6741 SP-B 100.00 34 100.00 100.00 8.21e-01 PDB 1RG3 "Sp-B C-Terminal Peptide In Sds Micelles" 100.00 16 100.00 100.00 8.23e-01 PDB 1RG4 "Sp-B C-Terminal Peptide In Organic Solvent (Hfip)" 100.00 16 100.00 100.00 8.23e-01 PDB 1SSZ "Conformational Mapping Of Mini-B: An N-TerminalC-Terminal Construct Of Surfactant Protein B Using 13c-Enhanced Fourier Transfor" 100.00 34 100.00 100.00 8.21e-01 PDB 2DWF "Nmr Structure Of Mini-B, An N-Terminal- C-Terminal Construct From Human Surfactant Protein B (Sp-B), In Sodium Dodecyl Sulfate " 100.00 34 100.00 100.00 8.21e-01 PDB 2JOU "Nmr Structure Of Mini-B, An N-Terminal- C-Terminal Construct From Human Surfactant Protein-B (Sp-B), In Hexafluoroisopropanol (" 100.00 34 100.00 100.00 8.21e-01 PDB 2M0H "Sp-b C-terminal (residues 59-80) Peptide In Methanol" 100.00 22 100.00 100.00 5.40e-01 DBJ BAG37452 "unnamed protein product [Homo sapiens]" 100.00 381 100.00 100.00 2.40e+00 DBJ BAG64767 "unnamed protein product [Homo sapiens]" 100.00 349 100.00 100.00 2.55e+00 GB AAA36628 "sufactant apoprotein 18 precursor, partial [Homo sapiens]" 100.00 243 100.00 100.00 1.95e+00 GB AAA60212 "pulmonary surfactant-associated protein SP-B [Homo sapiens]" 100.00 381 100.00 100.00 2.40e+00 GB AAA88099 "pulmonary surfactant-associated proteolipid protein, partial [Homo sapiens]" 100.00 286 100.00 100.00 2.37e+00 GB AAB59541 "pulmonary surfactant-associated protein SP-B [Homo sapiens]" 100.00 381 100.00 100.00 2.49e+00 GB AAH32785 "Surfactant protein B [Homo sapiens]" 100.00 381 100.00 100.00 2.40e+00 REF NP_000533 "pulmonary surfactant-associated protein B precursor [Homo sapiens]" 100.00 393 100.00 100.00 2.50e+00 REF NP_942140 "pulmonary surfactant-associated protein B precursor [Homo sapiens]" 100.00 393 100.00 100.00 2.50e+00 REF XP_003816622 "PREDICTED: pulmonary surfactant-associated protein B [Pan paniscus]" 100.00 393 100.00 100.00 2.55e+00 REF XP_003816624 "PREDICTED: pulmonary surfactant-associated protein B [Pan paniscus]" 100.00 393 100.00 100.00 2.55e+00 REF XP_005264544 "PREDICTED: pulmonary surfactant-associated protein B isoform X1 [Homo sapiens]" 100.00 393 100.00 100.00 2.50e+00 SP P07988 "RecName: Full=Pulmonary surfactant-associated protein B; Short=SP-B; AltName: Full=18 kDa pulmonary-surfactant protein; AltName" 100.00 381 100.00 100.00 2.40e+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 $SP-B 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 $SP-B 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SP-B 2 mM '[15N]-Leu, Val' 'sodium dodecyl sulfate' 200 mM [U-2H] DSS 2 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Task processing stop_ _Details Delaglio save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task 'data analysis' stop_ _Details Johnson save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Task 'structure solution' refinement stop_ _Details Brunger save_ save_Ensemble _Saveframe_category software _Name Ensemble _Version 1 loop_ _Task 'data analysis' stop_ _Details Forman-Kay save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.9 . n/a temperature 298 . K 'ionic strength' 0 . M pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 . . . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . . . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Pulmonary surfactant-associated protein B' _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 GLY HA2 H 3.940 0.02 1 2 . 1 GLY HA3 H 3.940 0.02 1 3 . 2 ARG H H 8.470 0.02 1 4 . 2 ARG HA H 4.480 0.02 1 5 . 2 ARG HB2 H 1.760 0.02 1 6 . 2 ARG HB3 H 1.760 0.02 1 7 . 2 ARG HG2 H 2.080 0.02 1 8 . 2 ARG HG3 H 2.080 0.02 1 9 . 2 ARG HD3 H 3.240 0.02 1 10 . 2 ARG HD2 H 3.240 0.02 1 11 . 2 ARG HE H 7.200 0.02 1 12 . 3 MET H H 8.530 0.02 1 13 . 3 MET HA H 4.380 0.02 1 14 . 3 MET HB2 H 2.200 0.02 2 15 . 3 MET HB3 H 2.050 0.02 2 16 . 3 MET HG2 H 2.600 0.02 2 17 . 3 MET HG3 H 2.540 0.02 2 18 . 4 LEU N N 119.400 0.02 1 19 . 4 LEU H H 8.470 0.02 1 20 . 4 LEU HA H 4.310 0.02 1 21 . 4 LEU HB2 H 1.870 0.02 2 22 . 4 LEU HB3 H 1.750 0.02 2 23 . 4 LEU HD1 H 0.930 0.02 2 24 . 4 LEU HD2 H 0.980 0.02 2 25 . 5 PRO HA H 4.090 0.02 1 26 . 5 PRO HB2 H 2.190 0.02 1 27 . 5 PRO HB3 H 2.190 0.02 1 28 . 5 PRO HG2 H 1.930 0.02 2 29 . 5 PRO HG3 H 1.910 0.02 2 30 . 5 PRO HD2 H 3.690 0.02 2 31 . 5 PRO HD3 H 3.580 0.02 2 32 . 6 GLN H H 7.570 0.02 1 33 . 6 GLN HA H 4.100 0.02 1 34 . 6 GLN HB2 H 2.270 0.02 2 35 . 6 GLN HB3 H 2.190 0.02 2 36 . 6 GLN HG2 H 2.500 0.02 2 37 . 6 GLN HG3 H 2.470 0.02 2 38 . 7 LEU N N 120.600 0.02 1 39 . 7 LEU H H 8.100 0.02 1 40 . 7 LEU HA H 4.090 0.02 1 41 . 7 LEU HB2 H 1.870 0.02 2 42 . 7 LEU HB3 H 1.760 0.02 2 43 . 7 LEU HD1 H 0.910 0.02 4 44 . 7 LEU HD2 H 0.950 0.02 4 45 . 8 VAL N N 117.200 0.02 1 46 . 8 VAL H H 8.160 0.02 1 47 . 8 VAL HA H 3.520 0.02 1 48 . 8 VAL HB H 2.200 0.02 1 49 . 8 VAL HG2 H 1.030 0.02 4 50 . 8 VAL HG1 H 0.960 0.02 4 51 . 9 CYS H H 7.970 0.02 1 52 . 9 CYS HA H 4.080 0.02 1 53 . 9 CYS HB2 H 3.060 0.02 2 54 . 9 CYS HB3 H 2.960 0.02 2 55 . 10 ARG H H 7.790 0.02 1 56 . 10 ARG HA H 4.080 0.02 1 57 . 10 ARG HB2 H 2.010 0.02 1 58 . 10 ARG HB3 H 2.010 0.02 1 59 . 10 ARG HG2 H 1.860 0.02 1 60 . 10 ARG HG3 H 1.860 0.02 1 61 . 10 ARG HD2 H 3.190 0.02 1 62 . 10 ARG HD3 H 3.190 0.02 1 63 . 10 ARG HE H 7.220 0.02 1 64 . 11 LEU N N 119.700 0.02 1 65 . 11 LEU H H 8.030 0.02 1 66 . 11 LEU HA H 4.120 0.02 1 67 . 11 LEU HB2 H 1.890 0.02 2 68 . 11 LEU HB3 H 1.680 0.02 2 69 . 11 LEU HD1 H 0.900 0.02 4 70 . 11 LEU HD2 H 0.930 0.02 4 71 . 12 VAL N N 117.500 0.02 1 72 . 12 VAL H H 8.270 0.02 1 73 . 12 VAL HA H 3.730 0.02 1 74 . 12 VAL HB H 2.200 0.02 1 75 . 12 VAL HG2 H 1.050 0.02 4 76 . 12 VAL HG1 H 0.900 0.02 4 77 . 13 LEU N N 119.600 0.02 1 78 . 13 LEU H H 7.850 0.02 1 79 . 13 LEU HA H 4.190 0.02 1 80 . 13 LEU HB2 H 1.810 0.02 2 81 . 13 LEU HB3 H 1.630 0.02 2 82 . 13 LEU HD1 H 0.890 0.02 4 83 . 13 LEU HD2 H 0.910 0.02 4 84 . 14 ARG H H 7.800 0.02 1 85 . 14 ARG HA H 4.260 0.02 1 86 . 14 ARG HB2 H 2.070 0.02 1 87 . 14 ARG HB3 H 2.070 0.02 1 88 . 14 ARG HG3 H 1.790 0.02 1 89 . 14 ARG HG2 H 1.790 0.02 1 90 . 14 ARG HD2 H 3.260 0.02 2 91 . 14 ARG HD3 H 3.190 0.02 2 92 . 14 ARG HE H 7.220 0.02 1 93 . 15 CYS H H 7.860 0.02 1 94 . 15 CYS HA H 4.560 0.02 1 95 . 15 CYS HB2 H 3.090 0.02 2 96 . 15 CYS HB3 H 2.910 0.02 2 97 . 16 SER H H 7.640 0.02 1 98 . 16 SER HA H 4.310 0.02 1 99 . 16 SER HB2 H 3.910 0.02 1 100 . 16 SER HB3 H 3.910 0.02 1 stop_ save_