data_5277 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Surfactant Protein B (11-25) (SP-B11-25) ; _BMRB_accession_number 5277 _BMRB_flat_file_name bmr5277.str _Entry_type original _Submission_date 2002-02-06 _Accession_date 2002-02-06 _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 Kurutz J. W. . 2 Lee K. Y.C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-09-11 original author . stop_ _Original_release_date 2002-09-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structure of Lung Surfactant Peptide SP-B(11-25)' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22131024 _PubMed_ID 12135384 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kurutz J. W. . 2 Lee K. Y.C. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 41 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9627 _Page_last 9636 _Year 2002 _Details . loop_ _Keyword HELIX stop_ save_ ################################## # Molecular system description # ################################## save_system_. _Saveframe_category molecular_system _Mol_system_name 'PULMONARY SURFACTANT-ASSOCIATED PROTEIN B' _Abbreviation_common PSPB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PULMONARY SURFACTANT-ASSOCIATED PROTEIN B' $PSPB stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PSPB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PULMONARY SURFACTANT-ASSOCIATED PROTEIN B' _Abbreviation_common PSPB _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence CRALIKRIQAMIPKG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 11 CYS 2 12 ARG 3 13 ALA 4 14 LEU 5 15 ILE 6 16 LYS 7 17 ARG 8 18 ILE 9 19 GLN 10 20 ALA 11 21 MET 12 22 ILE 13 23 PRO 14 24 LYS 15 25 GLY 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 6741 SP-B 100.00 34 100.00 100.00 2.20e+00 PDB 1DFW "Conformational Mapping Of The N-Terminal Segment Of Surfactant Protein B In Lipid Using 13c-Enhanced Fourier Transform Infrared" 100.00 25 100.00 100.00 2.03e+00 PDB 1KMR "Solution Nmr Structure Of Surfactant Protein B (11-25) (Sp- B11-25)" 100.00 15 100.00 100.00 2.09e+00 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 2.20e+00 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 2.20e+00 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 2.20e+00 DBJ BAG37452 "unnamed protein product [Homo sapiens]" 100.00 381 100.00 100.00 9.24e+00 GB AAA60212 "pulmonary surfactant-associated protein SP-B [Homo sapiens]" 100.00 381 100.00 100.00 9.97e+00 GB AAH32785 "Surfactant protein B [Homo sapiens]" 100.00 381 100.00 100.00 9.97e+00 GB ADQ32344 "surfactant, pulmonary-associated protein B [synthetic construct]" 100.00 381 100.00 100.00 9.97e+00 GB AIC62026 "SFTPB, partial [synthetic construct]" 100.00 381 100.00 100.00 9.59e+00 REF XP_010380272 "PREDICTED: pulmonary surfactant-associated protein B isoform X1 [Rhinopithecus roxellana]" 100.00 389 100.00 100.00 9.67e+00 REF XP_010380273 "PREDICTED: pulmonary surfactant-associated protein B isoform X1 [Rhinopithecus roxellana]" 100.00 389 100.00 100.00 9.67e+00 REF XP_010380274 "PREDICTED: pulmonary surfactant-associated protein B isoform X1 [Rhinopithecus roxellana]" 100.00 389 100.00 100.00 9.67e+00 REF XP_010380275 "PREDICTED: pulmonary surfactant-associated protein B isoform X1 [Rhinopithecus roxellana]" 100.00 389 100.00 100.00 9.67e+00 REF XP_010380276 "PREDICTED: pulmonary surfactant-associated protein B isoform X1 [Rhinopithecus roxellana]" 100.00 389 100.00 100.00 9.67e+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 9.97e+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 $PSPB 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 $PSPB '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 $PSPB 1.25 mM . DSS 0.1 mM [U-2H] CD3OH 98 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task collection processing 'data analysis' stop_ _Details 'Varian Associates, Inc.' save_ save_DISCOVER _Saveframe_category software _Name DISCOVER _Version 2.98 loop_ _Task 'structure solution' stop_ _Details MSI/BIOSYM/Accelrys save_ save_INSIGHTII _Saveframe_category software _Name INSIGHTII _Version 98 loop_ _Task 'structure solution' stop_ _Details MSI/BIOSYM/Accelrys save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name '2D 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 5.5 . n/a temperature 278 . K 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 . H 1 . ppm . . . . . . 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 CYS H H 8.41 . . 2 . 1 CYS HA H 4.43 . . 3 . 1 CYS HB2 H 3.24 . . 4 . 1 CYS HB3 H 3.69 . . 5 . 2 ARG H H 9.34 . . 6 . 2 ARG HA H 4.22 . . 7 . 2 ARG HB2 H 1.80 . . 8 . 2 ARG HB3 H 1.91 . . 9 . 2 ARG HG2 H 1.69 . . 10 . 2 ARG HG3 H 1.69 . . 11 . 2 ARG HD2 H 3.22 . . 12 . 2 ARG HD3 H 3.22 . . 13 . 2 ARG HE H 7.71 . . 14 . 2 ARG HH11 H 6.91 . . 15 . 2 ARG HH12 H 6.91 . . 16 . 2 ARG HH21 H 7.36 . . 17 . 2 ARG HH22 H 7.36 . . 18 . 3 ALA H H 8.71 . . 19 . 3 ALA HA H 4.13 . . 20 . 3 ALA HB H 1.45 . . 21 . 4 LEU H H 7.90 . . 22 . 4 LEU HA H 4.14 . . 23 . 4 LEU HB2 H 1.69 . . 24 . 4 LEU HB3 H 1.76 . . 25 . 4 LEU HG H 1.68 . . 26 . 4 LEU HD1 H 0.94 . . 27 . 4 LEU HD2 H 1.00 . . 28 . 5 ILE H H 7.74 . . 29 . 5 ILE HA H 3.79 . . 30 . 5 ILE HB H 1.99 . . 31 . 5 ILE HG12 H 1.28 . . 32 . 5 ILE HG13 H 1.63 . . 33 . 5 ILE HG2 H 0.93 . . 34 . 5 ILE HD1 H 0.89 . . 35 . 6 LYS H H 7.96 . . 36 . 6 LYS HA H 4.18 . . 37 . 6 LYS HB2 H 1.91 . . 38 . 6 LYS HB3 H 1.86 . . 39 . 6 LYS HG2 H 1.57 . . 40 . 6 LYS HG3 H 1.57 . . 41 . 6 LYS HD2 H 1.69 . . 42 . 6 LYS HD3 H 1.69 . . 43 . 6 LYS HE2 H 2.88 . . 44 . 6 LYS HE3 H 2.94 . . 45 . 6 LYS HZ H 7.87 . . 46 . 7 ARG H H 8.02 . . 47 . 7 ARG HA H 4.02 . . 48 . 7 ARG HB2 H 1.98 . . 49 . 7 ARG HB3 H 1.80 . . 50 . 7 ARG HG2 H 1.64 . . 51 . 7 ARG HG3 H 1.64 . . 52 . 7 ARG HD2 H 3.17 . . 53 . 7 ARG HD3 H 3.17 . . 54 . 7 ARG HE H 7.51 . . 55 . 7 ARG HH11 H 6.78 . . 56 . 7 ARG HH12 H 6.78 . . 57 . 7 ARG HH21 H 7.33 . . 58 . 7 ARG HH22 H 7.33 . . 59 . 8 ILE H H 8.04 . . 60 . 8 ILE HA H 3.73 . . 61 . 8 ILE HB H 1.98 . . 62 . 8 ILE HG12 H 1.11 . . 63 . 8 ILE HG13 H 1.80 . . 64 . 8 ILE HG2 H 0.90 . . 65 . 8 ILE HD1 H 0.84 . . 66 . 9 GLN H H 8.36 . . 67 . 9 GLN HA H 3.93 . . 68 . 9 GLN HB2 H 2.28 . . 69 . 9 GLN HB3 H 2.01 . . 70 . 9 GLN HG2 H 2.60 . . 71 . 9 GLN HG3 H 2.28 . . 72 . 9 GLN HE21 H 6.93 . . 73 . 9 GLN HE22 H 7.64 . . 74 . 10 ALA H H 8.07 . . 75 . 10 ALA HA H 4.08 . . 76 . 10 ALA HB H 1.51 . . 77 . 11 MET H H 7.68 . . 78 . 11 MET HA H 4.37 . . 79 . 11 MET HB2 H 2.19 . . 80 . 11 MET HB3 H 2.16 . . 81 . 11 MET HG2 H 2.59 . . 82 . 11 MET HG3 H 2.77 . . 83 . 11 MET HE H 2.05 . . 84 . 12 ILE H H 7.55 . . 85 . 12 ILE HA H 4.30 . . 86 . 12 ILE HB H 1.90 . . 87 . 12 ILE HG12 H 1.24 . . 88 . 12 ILE HG13 H 1.83 . . 89 . 12 ILE HG2 H 1.00 . . 90 . 12 ILE HD1 H 0.89 . . 91 . 13 PRO HA H 4.39 . . 92 . 13 PRO HB2 H 1.95 . . 93 . 13 PRO HB3 H 2.27 . . 94 . 13 PRO HG2 H 1.96 . . 95 . 13 PRO HG3 H 2.10 . . 96 . 13 PRO HD2 H 3.65 . . 97 . 13 PRO HD3 H 4.03 . . 98 . 14 LYS H H 8.43 . . 99 . 14 LYS HA H 4.49 . . 100 . 14 LYS HB2 H 1.97 . . 101 . 14 LYS HB3 H 1.72 . . 102 . 14 LYS HG2 H 1.57 . . 103 . 14 LYS HG3 H 1.57 . . 104 . 14 LYS HD2 H 1.65 . . 105 . 14 LYS HD3 H 1.65 . . 106 . 14 LYS HE2 H 2.89 . . 107 . 14 LYS HE3 H 2.89 . . 108 . 14 LYS HZ H 7.76 . . 109 . 15 GLY H H 8.21 . . 110 . 15 GLY HA2 H 3.96 . . 111 . 15 GLY HA3 H 3.86 . . stop_ save_