data_18809 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SP-B C-terminal (residues 59-80) peptide in methanol ; _BMRB_accession_number 18809 _BMRB_flat_file_name bmr18809.str _Entry_type original _Submission_date 2012-10-25 _Accession_date 2012-10-25 _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 Kuznetsova Anna . . 2 Long Joanna R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-21 original author . stop_ _Original_release_date 2014-04-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structures of the C-terminal segment of surfactant protein B (residues 59-80) in DPC detergent micelles and methanol.' _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 Kuznetsova Anna . . 2 Vanni Julieann . . 3 Long Joanna R. . stop_ _Journal_abbreviation Biochemistry _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 'SP-B C-terminal residues 59-80' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SP-B C-terminal residues 59-80' $SP-B_C-terminal 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_SP-B_C-terminal _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SP-B_C-terminal _Molecular_mass 2536.138 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; DTLLGRMLPQLVCRLVLRCS MD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 59 ASP 2 60 THR 3 61 LEU 4 62 LEU 5 63 GLY 6 64 ARG 7 65 MET 8 66 LEU 9 67 PRO 10 68 GLN 11 69 LEU 12 70 VAL 13 71 CYS 14 72 ARG 15 73 LEU 16 74 VAL 17 75 LEU 18 76 ARG 19 77 CYS 20 78 SER 21 79 MET 22 80 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 1RG3 "Sp-B C-Terminal Peptide In Sds Micelles" 72.73 16 100.00 100.00 7.48e-01 PDB 1RG4 "Sp-B C-Terminal Peptide In Organic Solvent (Hfip)" 72.73 16 100.00 100.00 7.48e-01 PDB 1SSZ "Conformational Mapping Of Mini-B: An N-TerminalC-Terminal Construct Of Surfactant Protein B Using 13c-Enhanced Fourier Transfor" 72.73 34 100.00 100.00 6.64e-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 " 72.73 34 100.00 100.00 6.64e-01 PDB 2JOU "Nmr Structure Of Mini-B, An N-Terminal- C-Terminal Construct From Human Surfactant Protein-B (Sp-B), In Hexafluoroisopropanol (" 72.73 34 100.00 100.00 6.64e-01 PDB 2M0H "Sp-b C-terminal (residues 59-80) Peptide In Methanol" 100.00 22 100.00 100.00 6.51e-05 DBJ BAG37452 "unnamed protein product [Homo sapiens]" 100.00 381 100.00 100.00 3.46e-04 DBJ BAG64767 "unnamed protein product [Homo sapiens]" 100.00 349 100.00 100.00 3.48e-04 GB AAA36628 "sufactant apoprotein 18 precursor, partial [Homo sapiens]" 100.00 243 100.00 100.00 1.96e-04 GB AAA60212 "pulmonary surfactant-associated protein SP-B [Homo sapiens]" 100.00 381 100.00 100.00 3.42e-04 GB AAA88099 "pulmonary surfactant-associated proteolipid protein, partial [Homo sapiens]" 100.00 286 100.00 100.00 3.15e-04 GB AAB59541 "pulmonary surfactant-associated protein SP-B [Homo sapiens]" 100.00 381 100.00 100.00 3.49e-04 GB AAH32785 "Surfactant protein B [Homo sapiens]" 100.00 381 100.00 100.00 3.42e-04 REF NP_000533 "pulmonary surfactant-associated protein B precursor [Homo sapiens]" 100.00 393 100.00 100.00 3.41e-04 REF NP_942140 "pulmonary surfactant-associated protein B precursor [Homo sapiens]" 100.00 393 100.00 100.00 3.41e-04 REF XP_003816622 "PREDICTED: pulmonary surfactant-associated protein B [Pan paniscus]" 100.00 393 100.00 100.00 3.55e-04 REF XP_003816624 "PREDICTED: pulmonary surfactant-associated protein B [Pan paniscus]" 100.00 393 100.00 100.00 3.55e-04 REF XP_005264544 "PREDICTED: pulmonary surfactant-associated protein B isoform X1 [Homo sapiens]" 100.00 393 100.00 100.00 3.41e-04 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 3.42e-04 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_C-terminal Humans 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_C-terminal 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SP-B_residues_59-80_in_methanol _Saveframe_category sample _Sample_type solution _Details '1.2mM SP-B residues 59-80 in 3D Methanol reduced with 20mM TCEP, final sample volume 500uL' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SP-B_C-terminal 1.2 mM 'natural abundance' TCEP 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details 'used MOLPROBITY as well for this task' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'with 5 mm TXI cryo probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $SP-B_residues_59-80_in_methanol save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $SP-B_residues_59-80_in_methanol save_ ####################### # Sample conditions # ####################### save_300K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 10 mM pH 4 1 pH pressure 1 . atm 'temperature controller setting' 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'referenced to TMS using pentet peak of CD2HOH methanol solvent species located at 3.31 ppm from TMS peak at 0 ppm' 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 methanol H 1 'methyl protons' ppm 3.31 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' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $SP-B_residues_59-80_in_methanol stop_ _Sample_conditions_label $300K _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SP-B C-terminal residues 59-80' _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 59 1 ASP HA H 4.435 0.004 1 2 59 1 ASP HB2 H 2.962 0.004 2 3 59 1 ASP HB3 H 3.066 0.004 2 4 60 2 THR H H 8.552 0.002 1 5 60 2 THR HA H 4.521 0.004 1 6 60 2 THR HG2 H 1.322 0.004 1 7 61 3 LEU H H 8.498 0.002 1 8 61 3 LEU HA H 4.178 0.005 1 9 61 3 LEU HB2 H 1.708 0.005 1 10 61 3 LEU HB3 H 1.736 0.005 1 11 61 3 LEU HG H 1.708 0.005 1 12 61 3 LEU HD1 H 0.991 0.002 2 13 61 3 LEU HD2 H 0.943 0.002 2 14 62 4 LEU H H 8.050 0.002 1 15 62 4 LEU HA H 4.135 0.003 1 16 62 4 LEU HB2 H 1.668 0.005 1 17 62 4 LEU HB3 H 1.668 0.005 1 18 62 4 LEU HG H 1.642 0.005 1 19 62 4 LEU HD1 H 0.930 0.002 2 20 62 4 LEU HD2 H 0.980 0.002 2 21 63 5 GLY H H 8.166 0.002 1 22 63 5 GLY HA2 H 3.971 0.004 2 23 63 5 GLY HA3 H 3.765 0.004 2 24 64 6 ARG H H 7.874 0.002 1 25 64 6 ARG HA H 4.270 0.004 1 26 64 6 ARG HB2 H 1.967 0.005 1 27 64 6 ARG HB3 H 1.967 0.005 1 28 64 6 ARG HG2 H 1.738 0.003 2 29 64 6 ARG HG3 H 1.824 0.003 2 30 64 6 ARG HD2 H 3.212 0.003 1 31 64 6 ARG HD3 H 3.212 0.003 1 32 64 6 ARG HE H 7.392 0.002 1 33 65 7 MET H H 7.997 0.002 1 34 65 7 MET HA H 4.521 0.004 1 35 65 7 MET HB2 H 2.169 0.004 1 36 65 7 MET HB3 H 2.169 0.004 1 37 65 7 MET HG2 H 2.706 0.004 2 38 65 7 MET HG3 H 2.586 0.004 2 39 66 8 LEU H H 8.110 0.002 1 40 66 8 LEU HA H 4.380 0.003 1 41 66 8 LEU HB2 H 1.769 0.005 1 42 66 8 LEU HB3 H 1.914 0.005 1 43 66 8 LEU HG H 1.796 0.005 1 44 66 8 LEU HD1 H 0.995 0.002 2 45 66 8 LEU HD2 H 0.960 0.002 2 46 67 9 PRO HA H 4.269 0.005 1 47 67 9 PRO HB2 H 1.897 0.005 2 48 67 9 PRO HB3 H 2.355 0.005 2 49 67 9 PRO HG2 H 2.200 0.005 2 50 67 9 PRO HG3 H 1.996 0.005 2 51 67 9 PRO HD2 H 3.764 0.004 2 52 67 9 PRO HD3 H 3.810 0.004 2 53 68 10 GLN H H 7.869 0.002 1 54 68 10 GLN HA H 4.023 0.004 1 55 68 10 GLN HB2 H 2.151 0.004 2 56 68 10 GLN HB3 H 2.288 0.004 2 57 68 10 GLN HG2 H 2.446 0.004 2 58 68 10 GLN HG3 H 2.480 0.004 2 59 68 10 GLN HE21 H 6.964 0.005 2 60 68 10 GLN HE22 H 7.590 0.005 2 61 69 11 LEU H H 8.025 0.002 1 62 69 11 LEU HA H 4.074 0.004 1 63 69 11 LEU HB2 H 1.794 0.003 2 64 69 11 LEU HB3 H 1.896 0.003 2 65 69 11 LEU HG H 1.640 0.008 1 66 69 11 LEU HD1 H 0.924 0.002 2 67 69 11 LEU HD2 H 0.951 0.002 2 68 70 12 VAL H H 8.246 0.002 1 69 70 12 VAL HA H 3.551 0.002 1 70 70 12 VAL HB H 2.221 0.002 1 71 70 12 VAL HG1 H 0.964 0.002 2 72 70 12 VAL HG2 H 1.060 0.002 2 73 71 13 CYS H H 8.148 0.002 1 74 71 13 CYS HA H 3.998 0.005 1 75 71 13 CYS HB2 H 2.856 0.002 2 76 71 13 CYS HB3 H 3.120 0.004 2 77 71 13 CYS HG H 2.502 0.004 1 78 72 14 ARG H H 8.078 0.002 1 79 72 14 ARG HA H 3.960 0.004 1 80 72 14 ARG HB2 H 1.990 0.004 2 81 72 14 ARG HB3 H 2.042 0.004 2 82 72 14 ARG HG2 H 1.684 0.004 1 83 72 14 ARG HG3 H 1.684 0.004 1 84 72 14 ARG HD2 H 3.200 0.004 1 85 72 14 ARG HD3 H 3.200 0.004 1 86 72 14 ARG HE H 7.575 0.003 1 87 73 15 LEU H H 8.174 0.002 1 88 73 15 LEU HA H 4.090 0.004 1 89 73 15 LEU HB2 H 1.750 0.004 2 90 73 15 LEU HB3 H 1.935 0.004 2 91 73 15 LEU HG H 1.821 0.003 1 92 73 15 LEU HD1 H 0.890 0.002 2 93 73 15 LEU HD2 H 0.913 0.002 2 94 74 16 VAL H H 8.403 0.002 1 95 74 16 VAL HA H 3.590 0.003 1 96 74 16 VAL HB H 2.248 0.002 1 97 74 16 VAL HG1 H 0.950 0.002 2 98 74 16 VAL HG2 H 1.093 0.002 2 99 75 17 LEU H H 8.273 0.002 1 100 75 17 LEU HA H 4.083 0.004 1 101 75 17 LEU HB2 H 1.634 0.004 2 102 75 17 LEU HB3 H 1.910 0.004 2 103 75 17 LEU HG H 1.869 0.004 1 104 75 17 LEU HD1 H 0.907 0.002 2 105 75 17 LEU HD2 H 0.883 0.002 2 106 76 18 ARG H H 8.310 0.002 1 107 76 18 ARG HA H 4.106 0.005 1 108 76 18 ARG HB2 H 2.080 0.002 1 109 76 18 ARG HB3 H 2.080 0.002 1 110 76 18 ARG HG2 H 1.773 0.004 2 111 76 18 ARG HG3 H 1.856 0.004 2 112 76 18 ARG HD2 H 3.204 0.005 2 113 76 18 ARG HD3 H 3.292 0.005 2 114 76 18 ARG HE H 7.500 0.003 1 115 77 19 CYS H H 8.138 0.002 1 116 77 19 CYS HA H 4.313 0.005 1 117 77 19 CYS HB2 H 2.932 0.004 2 118 77 19 CYS HB3 H 3.080 0.004 2 119 77 19 CYS HG H 2.670 0.002 1 120 78 20 SER H H 7.898 0.002 1 121 78 20 SER HA H 4.370 0.004 1 122 78 20 SER HB2 H 3.920 0.004 2 123 78 20 SER HB3 H 4.005 0.004 2 124 79 21 MET H H 7.665 0.002 1 125 79 21 MET HA H 4.517 0.004 1 126 79 21 MET HB2 H 2.070 0.004 2 127 79 21 MET HB3 H 2.184 0.004 2 128 79 21 MET HG2 H 2.564 0.004 2 129 79 21 MET HG3 H 2.705 0.004 2 130 80 22 ASP H H 7.944 0.002 1 131 80 22 ASP HA H 4.763 0.004 1 132 80 22 ASP HB2 H 2.850 0.005 2 133 80 22 ASP HB3 H 2.936 0.005 2 stop_ save_