data_6741 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of Mini-B, an N-terminal - C-terminal construct from Surfactant Protein B (SP-B), in Sodium Dodecyl Sulfate (SDS) and Hexafluoroisopropanol (HFIP) ; _BMRB_accession_number 6741 _BMRB_flat_file_name bmr6741.str _Entry_type original _Submission_date 2005-07-21 _Accession_date 2005-08-11 _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 Sarker M. . . 3 Keough K. M.W. . 4 Waring A. J. . 5 Walther F. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 450 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-11-14 update BMRB 'complete the entry citation' 2007-06-19 update author 'addition of chemical shifts in HFIP' 2007-03-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of mini-B, a functional fragment of surfactant protein B, in detergent micelles' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17845058 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sarker M. . . 2 Waring A. J. . 3 Walther F. J. . 4 Keough K. M.W. . 5 Booth V. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 46 _Journal_issue 39 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11047 _Page_last 11056 _Year 2007 _Details . loop_ _Keyword Mini-B SP-B 'Surfactant Protein B' 'lipid associated protein' stop_ save_ ################################## # Molecular system description # ################################## save_system_SP-B _Saveframe_category molecular_system _Mol_system_name 'Pulmonary surfactant-associated protein B' _Abbreviation_common SP-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 SP-B _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; CWLCRALIKRIQAMIPKGGR MLPQLVCRLVLRCS ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 TRP 3 LEU 4 CYS 5 ARG 6 ALA 7 LEU 8 ILE 9 LYS 10 ARG 11 ILE 12 GLN 13 ALA 14 MET 15 ILE 16 PRO 17 LYS 18 GLY 19 GLY 20 ARG 21 MET 22 LEU 23 PRO 24 GLN 25 LEU 26 VAL 27 CYS 28 ARG 29 LEU 30 VAL 31 LEU 32 ARG 33 CYS 34 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-01 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 1DFW "Conformational Mapping Of The N-Terminal Segment Of Surfactant Protein B In Lipid Using 13c-Enhanced Fourier Transform Infrared" 52.94 25 100.00 100.00 9.32e-03 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 1.45e-13 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 1.45e-13 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 1.45e-13 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 'recombinant technology' . . . . . 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-B 1.5 mM '[15N]-Leu(3,7,22,25,29,31), Ala(6,13), and Gly(18)' SDS 150 mM . DSS 0.4 mM . NaN3 0.2 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-B 1.5 mM '[15N]-Leu(3,7,22,25,29,31), Ala(6,13), and Gly(18)' HFIP 40 mM . DSS 0.4 mM . NaN3 0.2 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_Sparky _Saveframe_category software _Name Sparky _Version 3.110 loop_ _Task 'data analysis' stop_ _Details 'Goddard and Kneller' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details Brunger save_ save_MOLMOL _Saveframe_category software _Name MOLMOL _Version 2K.2 loop_ _Task 'data analysis' stop_ _Details Koradi 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_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_3D_15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_15N-separated_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _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_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated TOCSY' _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 . pH temperature 318 . K 'ionic strength' 0 . M pressure 1 . atm stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 . pH temperature 288 . 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 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 7.449 0.000 1 2 . 1 CYS HA H 4.378 0.002 1 3 . 1 CYS HB2 H 3.353 0.000 2 4 . 1 CYS HB3 H 3.429 0.002 2 5 . 2 TRP H H 8.978 0.009 1 6 . 2 TRP HA H 4.606 0.006 1 7 . 2 TRP HB2 H 3.422 0.004 1 8 . 2 TRP HB3 H 3.422 0.004 1 9 . 2 TRP HD1 H 7.407 0.002 1 10 . 2 TRP HE1 H 9.965 0.003 1 11 . 2 TRP HE3 H 7.537 0.006 1 12 . 2 TRP HZ2 H 7.486 0.010 1 13 . 2 TRP HZ3 H 7.031 0.005 1 14 . 2 TRP HH2 H 7.140 0.004 1 15 . 3 LEU H H 7.540 0.002 1 16 . 3 LEU HA H 3.864 0.005 1 17 . 3 LEU HB2 H 1.487 0.004 2 18 . 3 LEU HB3 H 1.598 0.005 2 19 . 3 LEU HD1 H 0.777 0.008 1 20 . 3 LEU HD2 H 0.777 0.008 1 21 . 4 CYS H H 8.273 0.006 1 22 . 4 CYS HA H 4.587 0.003 1 23 . 4 CYS HB2 H 2.944 0.000 2 24 . 4 CYS HB3 H 3.225 0.000 2 25 . 5 ARG H H 7.628 0.007 1 26 . 5 ARG HA H 4.024 0.003 1 27 . 5 ARG HB2 H 1.978 0.007 1 28 . 5 ARG HB3 H 1.978 0.007 1 29 . 5 ARG HG2 H 1.772 0.003 1 30 . 5 ARG HG3 H 1.772 0.003 1 31 . 5 ARG HD2 H 3.220 0.005 1 32 . 5 ARG HD3 H 3.220 0.005 1 33 . 5 ARG HE H 7.043 0.002 1 34 . 6 ALA H H 7.908 0.004 1 35 . 6 ALA HA H 4.035 0.004 1 36 . 6 ALA HB H 1.322 0.006 1 37 . 7 LEU H H 7.981 0.006 1 38 . 7 LEU HA H 4.030 0.006 1 39 . 7 LEU HB2 H 1.671 0.008 2 40 . 7 LEU HB3 H 1.711 0.012 2 41 . 7 LEU HD1 H 0.901 0.006 1 42 . 7 LEU HD2 H 0.858 0.010 1 43 . 8 ILE H H 7.755 0.010 1 44 . 8 ILE HA H 3.656 0.009 1 45 . 8 ILE HB H 1.988 0.001 1 46 . 8 ILE HG12 H 1.275 0.004 1 47 . 8 ILE HG13 H 1.275 0.004 1 48 . 8 ILE HG2 H 0.921 0.007 1 49 . 8 ILE HD1 H 0.825 0.006 1 50 . 9 LYS H H 7.827 0.009 1 51 . 9 LYS HA H 4.135 0.007 1 52 . 9 LYS HB2 H 1.924 0.004 1 53 . 9 LYS HB3 H 1.885 0.006 1 54 . 9 LYS HG2 H 1.514 0.006 1 55 . 9 LYS HG3 H 1.600 0.005 1 56 . 9 LYS HD2 H 1.731 0.008 1 57 . 9 LYS HD3 H 1.731 0.008 1 58 . 9 LYS HE2 H 3.004 0.009 1 59 . 9 LYS HE3 H 3.004 0.009 1 60 . 9 LYS HZ H 7.416 0.000 1 61 . 10 ARG H H 7.700 0.006 1 62 . 10 ARG HA H 4.190 0.005 1 63 . 10 ARG HB2 H 2.015 0.006 1 64 . 10 ARG HB3 H 2.015 0.006 1 65 . 10 ARG HG2 H 1.758 0.009 1 66 . 10 ARG HG3 H 1.758 0.009 1 67 . 10 ARG HD2 H 3.219 0.007 1 68 . 10 ARG HD3 H 3.219 0.007 1 69 . 10 ARG HE H 7.246 0.008 1 70 . 10 ARG HH11 H 6.666 0.001 1 71 . 10 ARG HH12 H 6.666 0.001 1 72 . 10 ARG HH21 H 6.666 0.001 1 73 . 10 ARG HH22 H 6.666 0.001 1 74 . 11 ILE H H 8.132 0.007 1 75 . 11 ILE HA H 3.818 0.008 1 76 . 11 ILE HB H 2.007 0.006 1 77 . 11 ILE HG12 H 1.149 0.006 1 78 . 11 ILE HG13 H 1.149 0.006 1 79 . 11 ILE HG2 H 0.915 0.005 1 80 . 11 ILE HD1 H 0.805 0.004 1 81 . 12 GLN H H 8.410 0.008 1 82 . 12 GLN HA H 3.906 0.007 1 83 . 12 GLN HB2 H 2.173 0.008 1 84 . 12 GLN HB3 H 2.173 0.008 1 85 . 12 GLN HG2 H 2.552 0.006 1 86 . 12 GLN HG3 H 2.368 0.007 1 87 . 12 GLN HE21 H 6.587 0.005 1 88 . 12 GLN HE22 H 7.072 0.003 1 89 . 13 ALA H H 7.411 0.008 1 90 . 13 ALA HA H 4.230 0.005 1 91 . 13 ALA HB H 1.528 0.005 1 92 . 14 MET H H 7.758 0.005 1 93 . 14 MET HA H 4.405 0.002 1 94 . 14 MET HB2 H 2.194 0.005 1 95 . 14 MET HB3 H 2.194 0.005 1 96 . 14 MET HG2 H 2.669 0.008 1 97 . 14 MET HG3 H 2.731 0.008 1 98 . 15 ILE H H 7.415 0.008 1 99 . 15 ILE HA H 4.249 0.005 1 100 . 15 ILE HB H 1.998 0.010 1 101 . 15 ILE HG12 H 1.287 0.001 1 102 . 15 ILE HG13 H 1.287 0.001 1 103 . 15 ILE HG2 H 0.989 0.004 1 104 . 15 ILE HD1 H 0.875 0.005 1 105 . 16 PRO HA H 4.480 0.002 1 106 . 16 PRO HB2 H 2.330 0.004 1 107 . 16 PRO HB3 H 2.330 0.004 1 108 . 16 PRO HG2 H 1.984 0.008 2 109 . 16 PRO HG3 H 2.051 0.004 2 110 . 16 PRO HD2 H 3.651 0.006 1 111 . 16 PRO HD3 H 3.945 0.006 1 112 . 17 LYS H H 8.002 0.004 1 113 . 17 LYS HA H 4.403 0.004 1 114 . 17 LYS HB2 H 1.865 0.001 2 115 . 17 LYS HB3 H 1.929 0.007 2 116 . 17 LYS HG2 H 1.478 0.010 2 117 . 17 LYS HG3 H 1.538 0.008 2 118 . 17 LYS HD2 H 1.733 0.008 1 119 . 17 LYS HD3 H 1.733 0.008 1 120 . 17 LYS HE2 H 3.031 0.009 1 121 . 17 LYS HE3 H 3.031 0.009 1 122 . 17 LYS HZ H 7.412 0.005 1 123 . 18 GLY H H 8.214 0.007 1 124 . 18 GLY HA2 H 3.996 0.008 1 125 . 18 GLY HA3 H 3.996 0.008 1 126 . 19 GLY H H 8.212 0.004 1 127 . 19 GLY HA2 H 3.962 0.004 1 128 . 19 GLY HA3 H 3.962 0.004 1 129 . 20 ARG H H 8.010 0.005 1 130 . 20 ARG HA H 4.321 0.002 1 131 . 20 ARG HB2 H 1.870 0.009 2 132 . 20 ARG HB3 H 1.966 0.009 2 133 . 20 ARG HG2 H 1.704 0.007 1 134 . 20 ARG HG3 H 1.704 0.007 1 135 . 20 ARG HD2 H 3.231 0.007 1 136 . 20 ARG HD3 H 3.231 0.007 1 137 . 20 ARG HE H 7.155 0.004 1 138 . 21 MET H H 8.279 0.006 1 139 . 21 MET HA H 4.434 0.003 1 140 . 21 MET HB2 H 2.075 0.005 2 141 . 21 MET HB3 H 2.165 0.005 2 142 . 21 MET HG2 H 2.534 0.009 1 143 . 21 MET HG3 H 2.626 0.006 1 144 . 22 LEU H H 8.274 0.005 1 145 . 22 LEU HA H 4.315 0.007 1 146 . 22 LEU HB2 H 1.654 0.005 1 147 . 22 LEU HB3 H 1.749 0.010 1 148 . 22 LEU HD1 H 0.979 0.004 2 149 . 22 LEU HD2 H 0.917 0.006 2 150 . 23 PRO HA H 4.187 0.010 1 151 . 23 PRO HB2 H 2.180 0.006 1 152 . 23 PRO HB3 H 2.323 0.009 1 153 . 23 PRO HG2 H 1.976 0.006 1 154 . 23 PRO HG3 H 1.901 0.011 1 155 . 23 PRO HD2 H 3.687 0.009 1 156 . 23 PRO HD3 H 3.605 0.007 1 157 . 24 GLN H H 7.490 0.006 1 158 . 24 GLN HA H 4.077 0.010 1 159 . 24 GLN HB2 H 2.157 0.006 2 160 . 24 GLN HB3 H 2.229 0.004 2 161 . 24 GLN HG2 H 2.452 0.004 2 162 . 24 GLN HG3 H 2.484 0.010 2 163 . 24 GLN HE21 H 6.707 0.006 1 164 . 24 GLN HE22 H 6.707 0.006 1 165 . 25 LEU H H 7.990 0.005 1 166 . 25 LEU HA H 4.114 0.005 1 167 . 25 LEU HB2 H 1.862 0.007 1 168 . 25 LEU HB3 H 1.738 0.010 1 169 . 25 LEU HG H 1.476 0.011 1 170 . 25 LEU HD1 H 0.895 0.013 1 171 . 25 LEU HD2 H 0.936 0.005 1 172 . 26 VAL H H 8.175 0.008 1 173 . 26 VAL HA H 3.593 0.006 1 174 . 26 VAL HB H 2.159 0.007 1 175 . 26 VAL HG1 H 0.962 0.007 1 176 . 26 VAL HG2 H 1.041 0.007 1 177 . 27 CYS H H 8.025 0.007 1 178 . 27 CYS HA H 4.387 0.005 1 179 . 27 CYS HB2 H 3.153 0.008 1 180 . 27 CYS HB3 H 3.240 0.011 1 181 . 28 ARG H H 7.839 0.006 1 182 . 28 ARG HA H 4.231 0.006 1 183 . 28 ARG HB2 H 1.996 0.012 1 184 . 28 ARG HB3 H 1.996 0.012 1 185 . 28 ARG HG2 H 1.713 0.006 1 186 . 28 ARG HG3 H 1.802 0.007 1 187 . 28 ARG HD2 H 3.218 0.006 1 188 . 28 ARG HD3 H 3.218 0.006 1 189 . 28 ARG HE H 7.206 0.008 1 190 . 28 ARG HH11 H 6.633 0.004 1 191 . 28 ARG HH12 H 6.633 0.004 1 192 . 28 ARG HH21 H 6.633 0.004 1 193 . 28 ARG HH22 H 6.663 0.004 1 194 . 29 LEU H H 7.888 0.008 1 195 . 29 LEU HA H 4.363 0.001 1 196 . 29 LEU HB2 H 1.632 0.004 2 197 . 29 LEU HB3 H 1.851 0.005 2 198 . 29 LEU HG H 1.446 0.005 1 199 . 29 LEU HD1 H 0.922 0.005 1 200 . 29 LEU HD2 H 0.922 0.005 1 201 . 30 VAL H H 7.677 0.004 1 202 . 30 VAL HA H 4.412 0.003 1 203 . 30 VAL HB H 2.395 0.008 1 204 . 30 VAL HG1 H 0.974 0.007 1 205 . 30 VAL HG2 H 0.974 0.007 1 206 . 31 LEU H H 7.853 0.010 1 207 . 31 LEU HA H 4.327 0.006 1 208 . 31 LEU HB2 H 1.705 0.006 2 209 . 31 LEU HB3 H 1.933 0.005 2 210 . 31 LEU HG H 1.512 0.006 1 211 . 31 LEU HD1 H 0.928 0.012 1 212 . 31 LEU HD2 H 0.928 0.012 1 213 . 32 ARG H H 7.564 0.007 1 214 . 32 ARG HA H 4.431 0.000 1 215 . 32 ARG HB2 H 1.865 0.007 2 216 . 32 ARG HB3 H 1.933 0.005 2 217 . 32 ARG HG2 H 1.631 0.005 2 218 . 32 ARG HG3 H 1.705 0.007 2 219 . 32 ARG HD2 H 3.174 0.005 1 220 . 32 ARG HD3 H 3.174 0.005 1 221 . 32 ARG HE H 7.101 0.004 1 222 . 33 CYS H H 7.916 0.007 1 223 . 33 CYS HA H 4.676 0.003 1 224 . 33 CYS HB2 H 3.155 0.004 1 225 . 33 CYS HB3 H 3.452 0.008 1 226 . 34 SER H H 7.978 0.006 1 227 . 34 SER HA H 4.300 0.004 1 228 . 34 SER HB2 H 3.855 0.006 1 229 . 34 SER HB3 H 3.855 0.006 1 stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_cond_2 _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 7.357 0.002 1 2 . 1 CYS HA H 4.462 0.004 1 3 . 1 CYS HB3 H 3.614 0.000 2 4 . 1 CYS HB2 H 3.578 0.000 2 5 . 2 TRP H H 8.339 0.004 1 6 . 2 TRP HA H 4.458 0.003 1 7 . 2 TRP HB2 H 3.439 0.003 1 8 . 2 TRP HB3 H 3.365 0.003 1 9 . 2 TRP HD1 H 7.356 0.000 1 10 . 2 TRP HE1 H 9.582 0.002 1 11 . 2 TRP HE3 H 7.535 0.001 1 12 . 2 TRP HZ2 H 7.505 0.003 1 13 . 2 TRP HZ3 H 7.153 0.003 1 14 . 2 TRP HH2 H 7.271 0.004 1 15 . 3 LEU H H 7.286 0.006 1 16 . 3 LEU HA H 3.965 0.004 1 17 . 3 LEU HB2 H 1.424 0.002 1 18 . 3 LEU HB3 H 1.512 0.009 1 19 . 3 LEU HG H 1.169 0.005 1 20 . 3 LEU HD1 H 0.911 0.006 1 21 . 3 LEU HD2 H 0.845 0.003 1 22 . 4 CYS H H 8.441 0.002 1 23 . 4 CYS HA H 4.316 0.004 1 24 . 4 CYS HB2 H 2.807 0.004 1 25 . 4 CYS HB3 H 3.581 0.005 1 26 . 5 ARG H H 7.531 0.004 1 27 . 5 ARG HA H 3.988 0.003 1 28 . 5 ARG HB2 H 1.937 0.002 2 29 . 5 ARG HB3 H 2.013 0.005 2 30 . 5 ARG HG2 H 1.667 0.004 1 31 . 5 ARG HG3 H 1.667 0.004 1 32 . 5 ARG HD2 H 3.143 0.002 2 33 . 5 ARG HD3 H 3.179 0.004 2 34 . 6 ALA H H 7.783 0.002 1 35 . 6 ALA HA H 4.072 0.003 1 36 . 6 ALA HB H 1.524 0.003 1 37 . 7 LEU H H 8.212 0.003 1 38 . 7 LEU HA H 4.132 0.003 1 39 . 7 LEU HB2 H 1.851 0.003 2 40 . 7 LEU HB3 H 1.772 0.013 2 41 . 7 LEU HG H 1.685 0.004 1 42 . 7 LEU HD1 H 0.898 0.005 1 43 . 7 LEU HD2 H 0.898 0.005 1 44 . 8 ILE H H 8.168 0.004 1 45 . 8 ILE HA H 3.741 0.003 1 46 . 8 ILE HB H 1.920 0.004 1 47 . 8 ILE HG12 H 1.197 0.003 1 48 . 8 ILE HG13 H 1.197 0.003 1 49 . 8 ILE HG2 H 0.932 0.008 1 50 . 8 ILE HD1 H 0.848 0.005 1 51 . 9 LYS H H 7.932 0.004 1 52 . 9 LYS HA H 4.090 0.006 1 53 . 9 LYS HB2 H 2.041 0.003 1 54 . 9 LYS HB3 H 1.977 0.004 1 55 . 9 LYS HG2 H 1.628 0.003 1 56 . 9 LYS HG3 H 1.628 0.003 1 57 . 9 LYS HD2 H 1.758 0.005 1 58 . 9 LYS HD3 H 1.758 0.005 1 59 . 9 LYS HE2 H 3.035 0.001 1 60 . 9 LYS HE3 H 3.035 0.001 1 61 . 9 LYS HZ H 7.356 0.000 1 62 . 10 ARG H H 8.603 0.003 1 63 . 10 ARG HA H 3.735 0.007 1 64 . 10 ARG HB2 H 2.015 0.004 1 65 . 10 ARG HB3 H 2.015 0.004 1 66 . 10 ARG HG2 H 1.837 0.005 1 67 . 10 ARG HG3 H 1.837 0.005 1 68 . 10 ARG HD2 H 3.161 0.003 1 69 . 10 ARG HD3 H 3.161 0.003 1 70 . 11 ILE H H 7.882 0.003 1 71 . 11 ILE HA H 4.111 0.003 1 72 . 11 ILE HB H 2.173 0.003 1 73 . 11 ILE HG12 H 1.756 0.003 2 74 . 11 ILE HG13 H 1.853 0.006 2 75 . 11 ILE HG2 H 1.131 0.004 1 76 . 11 ILE HD1 H 0.910 0.003 1 77 . 12 GLN H H 8.604 0.003 1 78 . 12 GLN HA H 3.965 0.004 1 79 . 12 GLN HB2 H 2.091 0.007 2 80 . 12 GLN HB3 H 2.338 0.005 2 81 . 12 GLN HG2 H 2.815 0.004 1 82 . 12 GLN HG3 H 2.815 0.004 1 83 . 12 GLN HE21 H 6.513 0.001 1 84 . 12 GLN HE22 H 6.318 0.004 1 85 . 13 ALA H H 7.800 0.002 1 86 . 13 ALA HA H 4.224 0.003 1 87 . 13 ALA HB H 1.621 0.001 1 88 . 14 MET H H 8.020 0.004 1 89 . 14 MET HA H 4.421 0.005 1 90 . 14 MET HB2 H 2.233 0.002 1 91 . 14 MET HB3 H 2.335 0.003 1 92 . 14 MET HG2 H 2.820 0.004 1 93 . 14 MET HG3 H 2.687 0.003 1 94 . 14 MET HE H 1.819 0.000 1 95 . 15 ILE H H 7.730 0.005 1 96 . 15 ILE HA H 4.219 0.002 1 97 . 15 ILE HB H 1.968 0.004 1 98 . 15 ILE HG12 H 1.346 0.005 1 99 . 15 ILE HG13 H 1.346 0.005 1 100 . 15 ILE HG2 H 1.030 0.004 1 101 . 15 ILE HD1 H 0.926 0.005 1 102 . 16 PRO HA H 4.467 0.002 1 103 . 16 PRO HB2 H 2.350 0.003 1 104 . 16 PRO HB3 H 1.981 0.005 1 105 . 16 PRO HG2 H 2.157 0.004 1 106 . 16 PRO HG3 H 2.052 0.003 1 107 . 16 PRO HD2 H 4.008 0.003 1 108 . 16 PRO HD3 H 3.671 0.004 1 109 . 17 LYS H H 8.078 0.004 1 110 . 17 LYS HA H 4.400 0.001 1 111 . 17 LYS HB2 H 1.987 0.000 1 112 . 17 LYS HB3 H 1.987 0.000 1 113 . 17 LYS HG2 H 1.629 0.000 1 114 . 17 LYS HG3 H 1.629 0.000 1 115 . 17 LYS HD2 H 1.722 0.002 1 116 . 17 LYS HD3 H 1.722 0.002 1 117 . 17 LYS HE2 H 3.095 0.004 1 118 . 17 LYS HE3 H 3.095 0.004 1 119 . 18 GLY H H 8.091 0.004 1 120 . 18 GLY HA2 H 3.984 0.000 1 121 . 18 GLY HA3 H 3.984 0.000 1 122 . 19 GLY H H 8.125 0.003 1 123 . 19 GLY HA2 H 3.990 0.002 1 124 . 19 GLY HA3 H 3.933 0.001 1 125 . 20 ARG H H 7.832 0.004 1 126 . 20 ARG HA H 4.362 0.004 1 127 . 20 ARG HB2 H 1.890 0.006 2 128 . 20 ARG HB3 H 1.961 0.002 2 129 . 20 ARG HG2 H 1.774 0.002 2 130 . 20 ARG HG3 H 1.915 0.004 2 131 . 20 ARG HD2 H 3.208 0.002 2 132 . 20 ARG HD3 H 3.275 0.001 2 133 . 20 ARG HE H 7.211 0.004 1 134 . 21 MET H H 7.988 0.003 1 135 . 21 MET HA H 4.616 0.002 1 136 . 21 MET HB2 H 2.137 0.006 1 137 . 21 MET HB3 H 2.137 0.006 1 138 . 21 MET HG2 H 2.636 0.003 2 139 . 21 MET HG3 H 2.570 0.004 2 140 . 22 LEU H H 7.568 0.003 1 141 . 22 LEU HA H 4.545 0.004 1 142 . 22 LEU HB2 H 1.827 0.001 1 143 . 22 LEU HB3 H 1.827 0.001 1 144 . 22 LEU HG H 1.767 0.008 1 145 . 22 LEU HD1 H 1.022 0.002 1 146 . 22 LEU HD2 H 0.989 0.004 1 147 . 23 PRO HA H 4.238 0.004 1 148 . 23 PRO HB2 H 2.369 0.003 1 149 . 23 PRO HB3 H 2.163 0.011 1 150 . 23 PRO HG2 H 2.021 0.004 1 151 . 23 PRO HG3 H 1.836 0.000 1 152 . 23 PRO HD2 H 3.803 0.002 1 153 . 23 PRO HD3 H 3.803 0.002 1 154 . 24 GLN H H 8.078 0.005 1 155 . 24 GLN HA H 4.068 0.003 1 156 . 24 GLN HB2 H 2.172 0.008 1 157 . 24 GLN HB3 H 2.172 0.008 1 158 . 24 GLN HG2 H 2.485 0.001 1 159 . 24 GLN HG3 H 2.485 0.001 1 160 . 24 GLN HE21 H 7.008 0.003 1 161 . 24 GLN HE22 H 6.365 0.002 1 162 . 25 LEU H H 7.772 0.005 1 163 . 25 LEU HA H 4.285 0.005 1 164 . 25 LEU HB2 H 1.872 0.003 1 165 . 25 LEU HB3 H 1.839 0.000 1 166 . 25 LEU HG H 1.706 0.005 1 167 . 25 LEU HD1 H 0.990 0.002 1 168 . 25 LEU HD2 H 0.943 0.005 1 169 . 26 VAL H H 8.294 0.005 1 170 . 26 VAL HA H 3.625 0.004 1 171 . 26 VAL HB H 2.127 0.004 1 172 . 26 VAL HG1 H 1.082 0.003 2 173 . 26 VAL HG2 H 0.987 0.002 2 174 . 27 CYS H H 8.309 0.009 1 175 . 27 CYS HA H 4.473 0.008 1 176 . 27 CYS HB2 H 3.272 0.004 1 177 . 27 CYS HB3 H 3.272 0.004 1 178 . 28 ARG H H 8.080 0.005 1 179 . 28 ARG HA H 4.401 0.005 1 180 . 28 ARG HB2 H 1.883 0.005 2 181 . 28 ARG HB3 H 1.987 0.001 2 182 . 28 ARG HG2 H 1.559 0.008 2 183 . 28 ARG HG3 H 1.630 0.005 2 184 . 28 ARG HD2 H 3.085 0.003 1 185 . 28 ARG HD3 H 3.085 0.003 1 186 . 29 LEU H H 8.477 0.004 1 187 . 29 LEU HA H 4.396 0.000 1 188 . 29 LEU HB2 H 1.824 0.000 2 189 . 29 LEU HB3 H 1.987 0.001 2 190 . 29 LEU HG H 1.627 0.003 1 191 . 29 LEU HD1 H 0.949 0.000 2 192 . 29 LEU HD2 H 0.916 0.000 2 193 . 30 VAL H H 7.935 0.004 1 194 . 30 VAL HA H 4.356 0.005 1 195 . 30 VAL HB H 2.455 0.002 1 196 . 30 VAL HG1 H 1.022 0.003 1 197 . 30 VAL HG2 H 0.987 0.003 1 198 . 31 LEU H H 7.840 0.007 1 199 . 31 LEU HA H 4.365 0.003 1 200 . 31 LEU HB2 H 2.103 0.008 1 201 . 31 LEU HB3 H 2.103 0.008 1 202 . 31 LEU HG H 1.590 0.005 1 203 . 31 LEU HD1 H 0.947 0.003 1 204 . 31 LEU HD2 H 0.947 0.003 1 205 . 32 ARG H H 7.775 0.005 1 206 . 32 ARG HA H 4.507 0.003 1 207 . 32 ARG HB2 H 1.896 0.005 2 208 . 32 ARG HB3 H 2.021 0.002 2 209 . 32 ARG HG2 H 1.706 0.004 1 210 . 32 ARG HG3 H 1.674 0.000 1 211 . 32 ARG HD2 H 3.234 0.004 1 212 . 32 ARG HD3 H 3.234 0.004 1 213 . 32 ARG HE H 7.146 0.003 1 214 . 33 CYS H H 8.303 0.007 1 215 . 33 CYS HA H 4.631 0.001 1 216 . 33 CYS HB2 H 3.189 0.007 2 217 . 33 CYS HB3 H 3.272 0.002 2 218 . 34 SER H H 7.914 0.005 1 219 . 34 SER HA H 4.300 0.002 1 220 . 34 SER HB2 H 3.917 0.005 1 221 . 34 SER HB3 H 3.917 0.005 1 stop_ save_