data_6892 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and influence on stability and activity of the N-terminal propetide part of lung surfactant protein C ; _BMRB_accession_number 6892 _BMRB_flat_file_name bmr6892.str _Entry_type original _Submission_date 2005-11-10 _Accession_date 2005-11-29 _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 Li J. . . 2 Liepinsh E. . . 3 Almlen A. . . 4 Thyberg J. . . 5 Curstedt T. . . 6 Jornvall H. . . 7 Johansson J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 197 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' stop_ _Original_release_date 2005-11-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and influence on stability and activity of the N-terminal propeptide part of lung surfactant protein C ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16478467 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li J. . . 2 Liepinsh E. . . 3 Almlen A. . . 4 Thyberg J. . . 5 Curstedt T. . . 6 Jornvall H. . . 7 Johansson J. . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 273 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 926 _Page_last 935 _Year 2006 _Details . loop_ _Keyword 'N-terminal part of lung surfactant protein C' stop_ save_ ################################## # Molecular system description # ################################## save_system_SP-Ci(1-31) _Saveframe_category molecular_system _Mol_system_name 'lung surfactant protein C' _Abbreviation_common SP-Ci(1-31) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'lung surfactant protein C' $SP-Ci(1-31) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SP-Ci(1-31) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'lung surfactant protein C' _Abbreviation_common SP-Ci(1-31) _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; SPPDYSAAPRGRFGIPFFPV HLKRLLILLLX ; loop_ _Residue_seq_code _Residue_label 1 SER 2 PRO 3 PRO 4 ASP 5 TYR 6 SER 7 ALA 8 ALA 9 PRO 10 ARG 11 GLY 12 ARG 13 PHE 14 GLY 15 ILE 16 PRO 17 PHE 18 PHE 19 PRO 20 VAL 21 HIS 22 LEU 23 LYS 24 ARG 25 LEU 26 LEU 27 ILE 28 LEU 29 LEU 30 LEU 31 NLW stop_ _Sequence_homology_query_date 2008-03-24 _Sequence_homology_query_revised_last_date 2008-03-03 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 2ESY 'A Chain A, Structure And Influence OnStability And Activity Of The N- Terminal PropetidePart Of Lung Surfactant Protein' 100.00 31 100 100 1e-09 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NLW _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common L-leucinamide _BMRB_code NLW _PDB_code NLW _Standard_residue_derivative . _Molecular_mass 130.188 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CD2 CD2 C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CB CB C . 0 . ? CA CA C . 0 . ? N N N . 0 . ? C C C . 0 . ? O O O . 0 . ? NH2 NH2 N . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING CD1 CG ? ? SING CG CD2 ? ? SING CG CB ? ? SING CB CA ? ? SING N CA ? ? SING CA C ? ? SING C NH2 ? ? DOUB C O ? ? SING CD2 H1 ? ? SING CD2 H2 ? ? SING CD2 H3 ? ? SING CG H4 ? ? SING CD1 H5 ? ? SING CD1 H6 ? ? SING CD1 H7 ? ? SING CB H8 ? ? SING CB H9 ? ? SING CA H10 ? ? SING N H11 ? ? SING N H12 ? ? SING NH2 H14 ? ? SING NH2 H15 ? ? 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-Ci(1-31) 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-Ci(1-31) '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 $SP-Ci(1-31) 0.5 mM . '[2H38]dodecylphosphocholine (DPC)' 35 mM . 'sodium phosphate buffer' 50 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SP-Ci(1-31) 0.5 mM . [2H5]-ethanol 100 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 1.1.D loop_ _Task collection stop_ _Details varian save_ save_PROSA _Saveframe_category software _Name PROSA _Version 3.2 loop_ _Task processing stop_ _Details P.Guntert save_ save_XEASY _Saveframe_category software _Name XEASY _Version 3.0 loop_ _Task 'data analysis' stop_ _Details 'R. Koradi' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 2.6 loop_ _Task 'structure solution' stop_ _Details P.guntert save_ save_OPAL _Saveframe_category software _Name OPAL _Version 3.0 loop_ _Task refinement stop_ _Details P.Luginbul save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _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_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7.5 . pH pressure 1 . atm temperature 297 . K stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 7 . pH pressure 1 . atm temperature 287 . K 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 internal . . . . 1.0 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 'lung surfactant protein C' _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 SER HA H 4.389 0.02 1 2 . 1 SER HB2 H 3.938 0.02 2 3 . 1 SER HB3 H 4.091 0.02 2 4 . 2 PRO HA H 4.842 0.02 1 5 . 2 PRO HB2 H 2.166 0.02 1 6 . 2 PRO HB3 H 2.486 0.02 1 7 . 2 PRO HG2 H 2.119 0.02 2 8 . 2 PRO HG3 H 2.213 0.02 2 9 . 2 PRO HD2 H 3.744 0.02 2 10 . 2 PRO HD3 H 3.881 0.02 2 11 . 3 PRO HA H 4.461 0.02 1 12 . 3 PRO HB2 H 1.727 0.02 1 13 . 3 PRO HB3 H 2.194 0.02 1 14 . 3 PRO HG2 H 2.033 0.02 2 15 . 3 PRO HG3 H 2.099 0.02 2 16 . 3 PRO HD2 H 3.744 0.02 2 17 . 3 PRO HD3 H 3.917 0.02 2 18 . 4 ASP H H 8.550 0.02 1 19 . 4 ASP HA H 4.755 0.02 1 20 . 4 ASP HB2 H 2.812 0.02 2 21 . 4 ASP HB3 H 2.996 0.02 2 22 . 5 TYR H H 8.222 0.02 1 23 . 5 TYR HA H 4.516 0.02 1 24 . 5 TYR HB2 H 3.035 0.02 2 25 . 5 TYR HB3 H 3.258 0.02 2 26 . 5 TYR HD1 H 7.190 0.02 1 27 . 5 TYR HE1 H 6.850 0.02 1 28 . 5 TYR HE2 H 6.850 0.02 1 29 . 5 TYR HD2 H 7.190 0.02 1 30 . 6 SER H H 8.096 0.02 1 31 . 6 SER HA H 4.428 0.02 1 32 . 6 SER HB2 H 3.929 0.02 2 33 . 6 SER HB3 H 4.042 0.02 2 34 . 7 ALA H H 8.000 0.02 1 35 . 7 ALA HA H 4.436 0.02 1 36 . 7 ALA HB H 1.516 0.02 1 37 . 8 ALA H H 7.956 0.02 1 38 . 8 ALA HA H 4.608 0.02 1 39 . 8 ALA HB H 1.489 0.02 1 40 . 9 PRO HA H 4.500 0.02 1 41 . 9 PRO HB3 H 2.344 0.02 1 42 . 9 PRO HG2 H 2.160 0.02 1 43 . 9 PRO HG3 H 2.160 0.02 1 44 . 9 PRO HD2 H 3.797 0.02 2 45 . 9 PRO HD3 H 3.879 0.02 2 46 . 10 ARG H H 8.433 0.02 1 47 . 10 ARG HA H 4.482 0.02 1 48 . 10 ARG HB2 H 1.935 0.02 2 49 . 10 ARG HB3 H 2.009 0.02 2 50 . 10 ARG HG2 H 1.784 0.02 2 51 . 10 ARG HG3 H 1.837 0.02 2 52 . 10 ARG HD2 H 3.310 0.02 1 53 . 10 ARG HD3 H 3.310 0.02 1 54 . 10 ARG HE H 7.670 0.02 1 55 . 11 GLY H H 8.475 0.02 1 56 . 11 GLY HA2 H 4.001 0.02 2 57 . 11 GLY HA3 H 4.052 0.02 2 58 . 12 ARG H H 8.395 0.02 1 59 . 12 ARG HA H 4.211 0.02 1 60 . 12 ARG HB2 H 1.740 0.02 1 61 . 12 ARG HB3 H 1.740 0.02 1 62 . 12 ARG HG2 H 1.520 0.02 1 63 . 12 ARG HG3 H 1.520 0.02 1 64 . 12 ARG HD2 H 3.170 0.02 1 65 . 12 ARG HD3 H 3.170 0.02 1 66 . 12 ARG HE H 7.626 0.02 1 67 . 13 PHE H H 8.305 0.02 1 68 . 13 PHE HA H 4.603 0.02 1 69 . 13 PHE HB2 H 3.194 0.02 1 70 . 13 PHE HB3 H 3.420 0.02 1 71 . 13 PHE HD1 H 7.370 0.02 1 72 . 13 PHE HD2 H 7.370 0.02 1 73 . 14 GLY H H 8.288 0.02 1 74 . 14 GLY HA2 H 4.031 0.02 2 75 . 14 GLY HA3 H 4.098 0.02 2 76 . 15 ILE H H 8.023 0.02 1 77 . 15 ILE HA H 4.345 0.02 1 78 . 15 ILE HB H 2.098 0.02 1 79 . 15 ILE HG2 H 1.068 0.02 1 80 . 15 ILE HG12 H 1.284 0.02 2 81 . 15 ILE HG13 H 1.808 0.02 2 82 . 15 ILE HD1 H 1.023 0.02 1 83 . 16 PRO HA H 4.547 0.02 1 84 . 16 PRO HB2 H 1.778 0.02 2 85 . 16 PRO HB3 H 2.212 0.02 2 86 . 16 PRO HG2 H 2.005 0.02 2 87 . 16 PRO HG3 H 2.113 0.02 2 88 . 16 PRO HD2 H 3.751 0.02 2 89 . 16 PRO HD3 H 4.010 0.02 2 90 . 17 PHE H H 8.193 0.02 1 91 . 17 PHE HA H 4.630 0.02 1 92 . 17 PHE HB2 H 3.190 0.02 1 93 . 17 PHE HB3 H 3.190 0.02 1 94 . 17 PHE HD1 H 7.300 0.02 1 95 . 17 PHE HD2 H 7.300 0.02 1 96 . 18 PHE H H 8.623 0.02 1 97 . 18 PHE HA H 4.801 0.02 1 98 . 18 PHE HB2 H 3.390 0.02 1 99 . 18 PHE HB3 H 3.390 0.02 1 100 . 18 PHE HD1 H 7.390 0.02 1 101 . 18 PHE HD2 H 7.390 0.02 1 102 . 19 PRO HA H 4.346 0.02 1 103 . 19 PRO HB2 H 2.061 0.02 2 104 . 19 PRO HB3 H 2.426 0.02 2 105 . 19 PRO HG2 H 2.220 0.02 1 106 . 19 PRO HG3 H 2.220 0.02 1 107 . 19 PRO HD2 H 3.820 0.02 1 108 . 19 PRO HD3 H 3.820 0.02 1 109 . 20 VAL H H 8.047 0.02 1 110 . 20 VAL HA H 3.782 0.02 1 111 . 20 VAL HB H 2.284 0.02 1 112 . 20 VAL HG1 H 1.056 0.02 2 113 . 20 VAL HG2 H 1.180 0.02 2 114 . 21 HIS H H 8.280 0.02 1 115 . 21 HIS HA H 4.488 0.02 1 116 . 21 HIS HB2 H 3.336 0.02 2 117 . 21 HIS HB3 H 3.397 0.02 2 118 . 21 HIS HD2 H 7.259 0.02 1 119 . 21 HIS HE1 H 8.529 0.02 1 120 . 22 LEU H H 8.298 0.02 1 121 . 22 LEU HA H 4.096 0.02 1 122 . 22 LEU HB2 H 1.656 0.02 2 123 . 22 LEU HB3 H 1.787 0.02 2 124 . 22 LEU HG H 1.711 0.02 1 125 . 22 LEU HD1 H 1.048 0.02 1 126 . 22 LEU HD2 H 1.010 0.02 1 127 . 23 LYS H H 8.159 0.02 1 128 . 23 LYS HA H 4.018 0.02 1 129 . 23 LYS HB2 H 1.723 0.02 1 130 . 23 LYS HB3 H 2.097 0.02 1 131 . 23 LYS HG2 H 1.572 0.02 2 132 . 23 LYS HG3 H 1.712 0.02 2 133 . 23 LYS HD2 H 1.840 0.02 1 134 . 23 LYS HD3 H 1.840 0.02 1 135 . 23 LYS HE2 H 3.000 0.02 1 136 . 23 LYS HE3 H 3.000 0.02 1 137 . 23 LYS HZ H 8.309 0.02 1 138 . 24 ARG H H 8.186 0.02 1 139 . 24 ARG HA H 4.013 0.02 1 140 . 24 ARG HB2 H 2.020 0.02 1 141 . 24 ARG HB3 H 2.082 0.02 1 142 . 24 ARG HG2 H 1.727 0.02 2 143 . 24 ARG HG3 H 2.032 0.02 2 144 . 24 ARG HD2 H 3.320 0.02 1 145 . 24 ARG HD3 H 3.320 0.02 1 146 . 24 ARG HE H 7.801 0.02 1 147 . 25 LEU H H 8.080 0.02 1 148 . 25 LEU HA H 4.131 0.02 1 149 . 25 LEU HB2 H 1.806 0.02 1 150 . 25 LEU HB3 H 1.916 0.02 1 151 . 25 LEU HG H 1.811 0.02 1 152 . 25 LEU HD1 H 1.020 0.02 1 153 . 25 LEU HD2 H 1.020 0.02 1 154 . 26 LEU H H 8.264 0.02 1 155 . 26 LEU HA H 4.129 0.02 1 156 . 26 LEU HB2 H 1.669 0.02 1 157 . 26 LEU HB3 H 1.731 0.02 1 158 . 26 LEU HG H 1.763 0.02 1 159 . 26 LEU HD1 H 1.010 0.02 1 160 . 26 LEU HD2 H 1.010 0.02 1 161 . 27 ILE H H 8.078 0.02 1 162 . 27 ILE HA H 3.749 0.02 1 163 . 27 ILE HB H 2.159 0.02 1 164 . 27 ILE HG2 H 1.031 0.02 1 165 . 27 ILE HG12 H 1.242 0.02 2 166 . 27 ILE HG13 H 1.994 0.02 2 167 . 27 ILE HD1 H 0.975 0.02 1 168 . 28 LEU H H 8.057 0.02 1 169 . 28 LEU HA H 4.122 0.02 1 170 . 28 LEU HB2 H 1.764 0.02 1 171 . 28 LEU HB3 H 2.061 0.02 1 172 . 28 LEU HG H 1.998 0.02 1 173 . 28 LEU HD1 H 1.004 0.02 1 174 . 28 LEU HD2 H 1.036 0.02 1 175 . 29 LEU H H 8.267 0.02 1 176 . 29 LEU HA H 4.211 0.02 1 177 . 29 LEU HB2 H 1.672 0.02 1 178 . 29 LEU HB3 H 2.071 0.02 1 179 . 29 LEU HG H 2.029 0.02 1 180 . 29 LEU HD1 H 1.000 0.02 1 181 . 29 LEU HD2 H 1.000 0.02 1 182 . 30 LEU H H 8.025 0.02 1 183 . 30 LEU HA H 4.346 0.02 1 184 . 30 LEU HB2 H 1.673 0.02 1 185 . 30 LEU HB3 H 2.077 0.02 1 186 . 30 LEU HG H 2.053 0.02 1 187 . 30 LEU HD1 H 1.000 0.02 1 188 . 30 LEU HD2 H 1.000 0.02 1 189 . 31 NLW H H 7.914 0.02 1 190 . 31 NLW HA H 4.450 0.02 1 191 . 31 NLW HB2 H 1.737 0.02 1 192 . 31 NLW HB3 H 2.033 0.02 1 193 . 31 NLW HG H 2.006 0.02 1 194 . 31 NLW HD1 H 0.990 0.02 1 195 . 31 NLW HD2 H 0.990 0.02 1 196 . 31 NLW HT2 H 7.916 0.02 1 197 . 31 NLW HT1 H 7.197 0.02 1 stop_ save_