data_19730 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural Mapping of a Chaperone Substrate Interaction Surface ; _BMRB_accession_number 19730 _BMRB_flat_file_name bmr19730.str _Entry_type original _Submission_date 2014-01-10 _Accession_date 2014-01-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Skp alanine side chain chemical shifts when bound to its substrate tOmpA' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Callon Morgane . . 2 Burmann Bjoern M. . 3 Hiller Sebastian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 13 "13C chemical shifts" 13 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-11 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19407 'Trimeric Skp' 19409 'Trimeric Skp with bound tOmpA' 19410 'tOmpA within the trimeric chaperone Skp' stop_ _Original_release_date 2014-04-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Mapping of a Chaperone-Substrate Interaction Surface.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24700611 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Callon Morgane . . 2 Burmann Bjorn M. . 3 Hiller Sebastian . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _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 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'trimeric Skp with bound tOmpA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Skp, chain 1' $Escherichia_Coli_Skp 'Skp, chain 2' $Escherichia_Coli_Skp 'Skp, chain 3' $Escherichia_Coli_Skp tOmpA $Escherichia_Coli_tOmpA stop_ _System_molecular_weight 73290 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Escherichia_Coli_Skp _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Escherichia_Coli_Skp _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Molecular chaperone' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 162 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MADKIAIVNMGSLFQQVAQK TGVSNTLENEFKGRASELQR METDLQAKMKKLQSMKAGSD RTKLEKDVMAQRQTFAQKAQ AFEQDRARRSNEERGKLVTR IQTAVKSVANSQDIDLVVDA NAVAYNSSDVKDITADVLKQ VK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 HIS 21 MET 22 ALA 23 ASP 24 LYS 25 ILE 26 ALA 27 ILE 28 VAL 29 ASN 30 MET 31 GLY 32 SER 33 LEU 34 PHE 35 GLN 36 GLN 37 VAL 38 ALA 39 GLN 40 LYS 41 THR 42 GLY 43 VAL 44 SER 45 ASN 46 THR 47 LEU 48 GLU 49 ASN 50 GLU 51 PHE 52 LYS 53 GLY 54 ARG 55 ALA 56 SER 57 GLU 58 LEU 59 GLN 60 ARG 61 MET 62 GLU 63 THR 64 ASP 65 LEU 66 GLN 67 ALA 68 LYS 69 MET 70 LYS 71 LYS 72 LEU 73 GLN 74 SER 75 MET 76 LYS 77 ALA 78 GLY 79 SER 80 ASP 81 ARG 82 THR 83 LYS 84 LEU 85 GLU 86 LYS 87 ASP 88 VAL 89 MET 90 ALA 91 GLN 92 ARG 93 GLN 94 THR 95 PHE 96 ALA 97 GLN 98 LYS 99 ALA 100 GLN 101 ALA 102 PHE 103 GLU 104 GLN 105 ASP 106 ARG 107 ALA 108 ARG 109 ARG 110 SER 111 ASN 112 GLU 113 GLU 114 ARG 115 GLY 116 LYS 117 LEU 118 VAL 119 THR 120 ARG 121 ILE 122 GLN 123 THR 124 ALA 125 VAL 126 LYS 127 SER 128 VAL 129 ALA 130 ASN 131 SER 132 GLN 133 ASP 134 ILE 135 ASP 136 LEU 137 VAL 138 VAL 139 ASP 140 ALA 141 ASN 142 ALA 143 VAL 144 ALA 145 TYR 146 ASN 147 SER 148 SER 149 ASP 150 VAL 151 LYS 152 ASP 153 ILE 154 THR 155 ALA 156 ASP 157 VAL 158 LEU 159 LYS 160 GLN 161 VAL 162 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 BMRB 19407 Escherichia_Coli_Skp 100.00 234 100.00 100.00 1.82e-111 BMRB 19408 Escherichia_Coli_Skp 100.00 234 100.00 100.00 1.82e-111 BMRB 19409 Escherichia_Coli_Skp 100.00 162 100.00 100.00 1.20e-112 BMRB 19733 Escherichia_Coli_Skp 100.00 162 100.00 100.00 1.20e-112 PDB 1SG2 "Crystal Structure Of The Periplasmic Chaperone Skp" 87.04 153 100.00 100.00 1.20e-93 DBJ BAA77853 "periplasmic chaperone [Escherichia coli str. K12 substr. W3110]" 88.89 161 97.92 98.61 3.85e-94 DBJ BAB33603 "histone-like protein HlpA [Escherichia coli O157:H7 str. Sakai]" 88.89 161 97.92 98.61 3.85e-94 DBJ BAG75701 "conserved hypothetical protein [Escherichia coli SE11]" 88.89 161 97.92 98.61 3.85e-94 DBJ BAI23539 "periplasmic chaperone [Escherichia coli O26:H11 str. 11368]" 88.89 161 97.92 98.61 3.85e-94 DBJ BAI29054 "periplasmic chaperone [Escherichia coli O103:H2 str. 12009]" 88.89 161 97.92 98.61 3.85e-94 EMBL CAA38567 "HLPI [Escherichia coli]" 55.56 90 100.00 100.00 2.33e-54 EMBL CAP74747 "chaperone protein skp [Escherichia coli LF82]" 88.89 161 97.92 98.61 3.85e-94 EMBL CAQ30692 "periplasmic chaperone, subunit of Skp periplasmic chaperone [Escherichia coli BL21(DE3)]" 88.89 161 97.92 98.61 3.85e-94 EMBL CAQ97065 "periplasmic chaperone [Escherichia coli IAI1]" 88.89 161 97.92 98.61 3.85e-94 EMBL CAR01553 "periplasmic chaperone [Escherichia coli S88]" 88.89 161 97.92 98.61 3.85e-94 GB AAA24630 "17K protein (gtg start codon) [Escherichia coli]" 88.89 161 97.92 98.61 3.85e-94 GB AAB08607 "histone-like protein [Escherichia coli]" 88.89 161 97.92 98.61 3.85e-94 GB AAC73289 "periplasmic chaperone [Escherichia coli str. K-12 substr. MG1655]" 88.89 161 97.92 98.61 3.85e-94 GB AAG54480 "histone-like protein, located in outer membrane or nucleoid [Escherichia coli O157:H7 str. EDL933]" 88.89 161 97.92 98.61 3.85e-94 GB AAN41830 "histone-like protein [Shigella flexneri 2a str. 301]" 88.89 161 97.92 98.61 3.85e-94 REF NP_308207 "periplasmic chaperone [Escherichia coli O157:H7 str. Sakai]" 88.89 161 97.92 98.61 3.85e-94 REF NP_414720 "periplasmic chaperone [Escherichia coli str. K-12 substr. MG1655]" 88.89 161 97.92 98.61 3.85e-94 REF NP_706123 "periplasmic chaperone [Shigella flexneri 2a str. 301]" 88.89 161 97.92 98.61 3.85e-94 REF WP_000758954 "chaperone protein Skp [Escherichia coli]" 88.89 161 97.22 98.61 7.40e-94 REF WP_000758955 "chaperone protein Skp [Escherichia coli]" 88.89 161 97.22 98.61 7.40e-94 SP P0AEU7 "RecName: Full=Chaperone protein Skp; AltName: Full=DNA-binding 17 kDa protein; AltName: Full=Histone-like protein HLP-1; AltNam" 88.89 161 97.92 98.61 3.85e-94 SP P0AEU8 "RecName: Full=Chaperone protein Skp; Flags: Precursor" 88.89 161 97.92 98.61 3.85e-94 SP P0AEU9 "RecName: Full=Chaperone protein Skp; Flags: Precursor" 88.89 161 97.92 98.61 3.85e-94 SP P0AEV0 "RecName: Full=Chaperone protein Skp; Flags: Precursor" 88.89 161 97.92 98.61 3.85e-94 SP Q325W2 "RecName: Full=Chaperone protein Skp; Flags: Precursor" 88.89 161 97.92 98.61 3.85e-94 stop_ save_ save_Escherichia_Coli_tOmpA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Escherichia_Coli_tOmpA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 177 _Mol_residue_sequence ; MAPKDNTWYTGAKLGWSQYH DTGFINNNGPTHENQLGAGA FGGYQVNPYVGFEMGYDWLG RMPYKGSVENGAYKAQGVQL TAKLGYPITDDLDIYTRLGG MVWRADTKSNVYGKNHDTGV SPVFAGGVEYAITPEIATRL EYQWTNNIGDAHTIGTRPDN GMLSLGVSYRFGQGEAA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 PRO 4 LYS 5 ASP 6 ASN 7 THR 8 TRP 9 TYR 10 THR 11 GLY 12 ALA 13 LYS 14 LEU 15 GLY 16 TRP 17 SER 18 GLN 19 TYR 20 HIS 21 ASP 22 THR 23 GLY 24 PHE 25 ILE 26 ASN 27 ASN 28 ASN 29 GLY 30 PRO 31 THR 32 HIS 33 GLU 34 ASN 35 GLN 36 LEU 37 GLY 38 ALA 39 GLY 40 ALA 41 PHE 42 GLY 43 GLY 44 TYR 45 GLN 46 VAL 47 ASN 48 PRO 49 TYR 50 VAL 51 GLY 52 PHE 53 GLU 54 MET 55 GLY 56 TYR 57 ASP 58 TRP 59 LEU 60 GLY 61 ARG 62 MET 63 PRO 64 TYR 65 LYS 66 GLY 67 SER 68 VAL 69 GLU 70 ASN 71 GLY 72 ALA 73 TYR 74 LYS 75 ALA 76 GLN 77 GLY 78 VAL 79 GLN 80 LEU 81 THR 82 ALA 83 LYS 84 LEU 85 GLY 86 TYR 87 PRO 88 ILE 89 THR 90 ASP 91 ASP 92 LEU 93 ASP 94 ILE 95 TYR 96 THR 97 ARG 98 LEU 99 GLY 100 GLY 101 MET 102 VAL 103 TRP 104 ARG 105 ALA 106 ASP 107 THR 108 LYS 109 SER 110 ASN 111 VAL 112 TYR 113 GLY 114 LYS 115 ASN 116 HIS 117 ASP 118 THR 119 GLY 120 VAL 121 SER 122 PRO 123 VAL 124 PHE 125 ALA 126 GLY 127 GLY 128 VAL 129 GLU 130 TYR 131 ALA 132 ILE 133 THR 134 PRO 135 GLU 136 ILE 137 ALA 138 THR 139 ARG 140 LEU 141 GLU 142 TYR 143 GLN 144 TRP 145 THR 146 ASN 147 ASN 148 ILE 149 GLY 150 ASP 151 ALA 152 HIS 153 THR 154 ILE 155 GLY 156 THR 157 ARG 158 PRO 159 ASP 160 ASN 161 GLY 162 MET 163 LEU 164 SER 165 LEU 166 GLY 167 VAL 168 SER 169 TYR 170 ARG 171 PHE 172 GLY 173 GLN 174 GLY 175 GLU 176 ALA 177 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 19409 Escherichia_Coli_tOmpA 100.00 177 100.00 100.00 9.67e-126 BMRB 19410 Escherichia_Coli_tOmpA 100.00 177 100.00 100.00 9.67e-126 BMRB 19940 OmpA 99.44 176 97.73 100.00 2.76e-122 PDB 1BXW "Outer Membrane Protein A (Ompa) Transmembrane Domain" 97.18 172 98.26 98.84 1.21e-119 PDB 1G90 "Nmr Solution Structure Of Outer Membrane Protein A Transmembrane Domain: 10 Conformers" 98.87 176 97.71 100.00 2.65e-121 PDB 1QJP "High Resolution Structure Of The Outer Membrane Protein A (ompa) Transmembrane Domain" 96.61 171 98.83 99.42 2.48e-119 PDB 2GE4 "High-Resolution Solution Structure Of Outer Membrane Protein A Transmembrane Domain" 100.00 177 97.74 100.00 4.17e-123 PDB 3NB3 "The Host Outer Membrane Proteins Ompa And Ompc Are Packed At Specific Sites In The Shigella Phage Sf6 Virion As Structural Comp" 99.44 346 98.86 99.43 9.74e-124 DBJ BAA35715 "outer membrane protein A (3a;II*;G;d) [Escherichia coli str. K-12 substr. W3110]" 99.44 346 100.00 100.00 9.59e-126 DBJ BAB34464 "outer membrane protein 3a [Escherichia coli O157:H7 str. Sakai]" 99.44 346 100.00 100.00 9.59e-126 DBJ BAG76542 "outer membrane protein OmpA [Escherichia coli SE11]" 99.44 346 100.00 100.00 9.59e-126 DBJ BAI24400 "outer membrane protein A [Escherichia coli O26:H11 str. 11368]" 99.44 346 100.00 100.00 9.59e-126 DBJ BAI29850 "outer membrane protein A [Escherichia coli O103:H2 str. 12009]" 99.44 346 100.00 100.00 9.59e-126 EMBL CAA23588 "ompA protein [Escherichia coli]" 99.44 346 100.00 100.00 9.59e-126 EMBL CAP75420 "Outer membrane protein A [Escherichia coli LF82]" 99.44 346 98.30 98.86 2.13e-123 EMBL CAQ31485 "outer membrane protein 3a (II*;G;d) [Escherichia coli BL21(DE3)]" 99.44 346 100.00 100.00 9.59e-126 EMBL CAR02310 "outer membrane protein A (3a;II*;G;d) [Escherichia coli S88]" 99.44 346 99.43 100.00 1.40e-125 EMBL CAR07182 "outer membrane protein A (3a;II*;G;d) [Escherichia coli ED1a]" 99.44 346 98.30 99.43 2.61e-124 GB AAC74043 "outer membrane protein A (3a;II*;G;d) [Escherichia coli str. K-12 substr. MG1655]" 99.44 346 100.00 100.00 9.59e-126 GB AAF37887 "outer membrane protein A [Escherichia coli RS218]" 99.44 346 99.43 100.00 1.40e-125 GB AAG55443 "outer membrane protein 3a (II*;G;d) [Escherichia coli O157:H7 str. EDL933]" 99.44 346 100.00 100.00 9.59e-126 GB AAP74759 "outer membrane protein A precursor [Shigella sonnei]" 99.44 346 100.00 100.00 9.59e-126 GB AAT02227 "outer membrane protein A precursor [Shigella boydii]" 99.44 346 100.00 100.00 1.06e-125 REF NP_286832 "outer membrane protein OmpA [Escherichia coli O157:H7 str. EDL933]" 99.44 346 100.00 100.00 9.59e-126 REF NP_309068 "outer membrane protein A [Escherichia coli O157:H7 str. Sakai]" 99.44 346 100.00 100.00 9.59e-126 REF NP_415477 "outer membrane protein A (3a;II*;G;d) [Escherichia coli str. K-12 substr. MG1655]" 99.44 346 100.00 100.00 9.59e-126 REF WP_000091488 "membrane protein [Escherichia coli]" 99.44 375 99.43 100.00 4.41e-125 REF WP_000315442 "membrane protein, partial [Escherichia coli]" 99.44 343 100.00 100.00 1.50e-125 SP P0A910 "RecName: Full=Outer membrane protein A; AltName: Full=Outer membrane protein II*; Flags: Precursor [Escherichia coli K-12]" 99.44 346 100.00 100.00 9.59e-126 SP P0A911 "RecName: Full=Outer membrane protein A; AltName: Full=Outer membrane protein II*; Flags: Precursor [Escherichia coli O157:H7]" 99.44 346 100.00 100.00 9.59e-126 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Escherichia_Coli_Skp 'E. coli' 562 Bacteria . Escherichia coli $Escherichia_Coli_tOmpA 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Escherichia_Coli_Skp 'recombinant technology' . Escherichia coli BL21 DE3 pET28b $Escherichia_Coli_tOmpA 'recombinant technology' . Escherichia coli BL21 DE3 pET28b 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 $Escherichia_Coli_Skp 0.7 mM '[U-13CE, U-1H]-Met; [U-13CB; U-1HB]-Ala; [U-2H; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' MES 25 mM 'natural abundance' NaCl 150 mM 'natural abundance' $Escherichia_Coli_tOmpA 0.4 mM '[U-13CD, U-1HD]-Ile; [U-13CG; U-1HG]-Leu; [U-13CG; U-1HG]_Val; [U-2H; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_PROSA _Saveframe_category software _Name PROSA _Version . loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AscendII _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.150 . M pH 6.5 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 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-13C HMQC' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Skp, chain 1' _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 26 26 ALA HB H 1.491 0.02 1 2 26 26 ALA CB C 24.471 0.3 1 3 55 55 ALA HB H 1.612 0.02 1 4 55 55 ALA CB C 17.629 0.3 1 5 67 67 ALA HB H 0.992 0.02 1 6 67 67 ALA CB C 16.791 0.3 1 7 77 77 ALA HB H 1.388 0.02 1 8 77 77 ALA CB C 18.278 0.3 1 9 96 96 ALA HB H 1.54 0.02 1 10 96 96 ALA CB C 17.492 0.3 1 11 99 99 ALA HB H 1.6 0.02 1 12 99 99 ALA CB C 17.562 0.3 1 13 101 101 ALA HB H 1.571 0.02 1 14 101 101 ALA CB C 17.323 0.3 1 15 107 107 ALA HB H 1.522 0.02 1 16 107 107 ALA CB C 17.542 0.3 1 17 124 124 ALA HB H 1.482 0.02 1 18 124 124 ALA CB C 19.419 0.3 1 19 129 129 ALA HB H 0.793 0.02 1 20 129 129 ALA CB C 17.249 0.3 1 21 140 140 ALA HB H 1.34 0.02 1 22 140 140 ALA CB C 18.299 0.3 1 23 144 144 ALA HB H 1.23 0.02 1 24 144 144 ALA CB C 20.313 0.3 1 25 155 155 ALA HB H 1.397 0.02 1 26 155 155 ALA CB C 17.334 0.3 1 stop_ save_