data_21034 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Lewisx (Gal-beta1,4-[Fuc-alpha1,3-]GlcNAc-beta-OMe) at 277 K ; _BMRB_accession_number 21034 _BMRB_flat_file_name bmr21034.str _Entry_type new _Submission_date 2013-01-21 _Accession_date 2013-01-24 _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 Aeschbacher Thomas . . 2 Allain Frederic . . 3 Schubert Mario . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 57 "13C chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-30 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19748 'Solution structure of Lactodifucotetraose (LDFT) beta anomer' 21031 'Solution structure of Lewis a [Gal-beta1_3-(Fuc-alpha1_4-)GlcNAc-beta-Me]' 21032 'Solution structure of 1,3-Fucosylated chitobiose' 21033 'Solution structure of Lewis x (Gal-beta1,4-[Fuc-alpha1,3]-GlcNAc-beta) attached to a protein' 21053 'Solution structure of fucosylated LacDiNAc (LDNF)' 21054 'Solution structure of the amphibian egg glycan Bv9 from Bombina variegata' stop_ _Original_release_date 2013-01-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Secondary Structural Element in a Wide Range of Fucosylated Glycoepitopes. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28654715 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aeschbacher Thomas . . 2 Zierke Mirko . . 3 Smiesko Martin . . 4 Collot Mayeul . . 5 Mallet Jean-Maurice M. . 6 Ernst Beat . . 7 Allain 'Frederic H-T' H. . 8 Schubert Mario . . stop_ _Journal_abbreviation Chemistry _Journal_name_full 'Chemistry (Weinheim an der Bergstrasse, Germany)' _Journal_volume 23 _Journal_issue 48 _Journal_ISSN 1521-3765 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11598 _Page_last 11610 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Lewisx methyl glycoside' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Lewisx methyl glycoside' $SUGAR_(3-MER) 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_SUGAR_(3-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class carbohydrate _Name_common SUGAR_(3-MER) _Molecular_mass 543.521 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 3 _Mol_residue_sequence ; XXX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MAG 2 2 GAL 3 3 FUC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_MAG _Saveframe_category polymer_residue _Mol_type D-SACCHARIDE _Name_common BETA-METHYL-N-ACETYL-D-GLUCOSAMINE _BMRB_code MAG _PDB_code MAG _Standard_residue_derivative . _Molecular_mass 235.234 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? N2 N2 N . 0 . ? O1 O1 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? CM CM C . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? HN2 HN2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 H . 0 . ? HM1 HM1 H . 0 . ? HM2 HM2 H . 0 . ? HM3 HM3 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 C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 N2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 N2 ? ? DOUB C7 O7 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING N2 HN2 ? ? SING O1 CM ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? SING CM HM1 ? ? SING CM HM2 ? ? SING CM HM3 ? ? stop_ save_ save_chem_comp_GAL _Saveframe_category polymer_residue _Mol_type D-SACCHARIDE _Name_common BETA-D-GALACTOSE _BMRB_code GAL _PDB_code GAL _Standard_residue_derivative . _Molecular_mass 180.156 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HO1 HO1 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 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 C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING O1 HO1 ? ? SING O2 HO2 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? stop_ save_ save_chem_comp_FUC _Saveframe_category polymer_residue _Mol_type SACCHARIDE _Name_common ALPHA-L-FUCOSE _BMRB_code FUC _PDB_code FUC _Standard_residue_derivative . _Molecular_mass 164.156 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? HO1 HO1 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 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 C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C6 H63 ? ? SING O1 HO1 ? ? SING O2 HO2 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SUGAR_(3-MER) 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 $SUGAR_(3-MER) '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 $SUGAR_(3-MER) 3.7 mM 'natural abundance' D2O 100 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SUGAR_(3-MER) 3.7 mM 'natural abundance' H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMQC-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_long_range_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC long range' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 pH 7 . pH temperature 277 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH temperature 293 . 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 . 'separate tube (no insert) similar to the experimental sample tube' . 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 HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HMQC-COSY' '2D 1H-13C HSQC long range' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Lewisx methyl glycoside' _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 1 MAG H1 H 4.452 0.005 1 2 1 1 MAG H2 H 3.913 0.005 1 3 1 1 MAG H3 H 3.832 0.005 1 4 1 1 MAG H4 H 3.926 0.005 1 5 1 1 MAG H5 H 3.584 0.005 1 6 1 1 MAG H61 H 3.857 0.005 2 7 1 1 MAG H62 H 4.003 0.005 2 8 1 1 MAG H81 H 2.015 0.005 1 9 1 1 MAG H82 H 2.015 0.005 1 10 1 1 MAG H83 H 2.015 0.005 1 11 1 1 MAG HM1 H 3.492 0.005 1 12 1 1 MAG HM2 H 3.492 0.005 1 13 1 1 MAG HM3 H 3.492 0.005 1 14 1 1 MAG HN2 H 8.533 0.005 1 15 1 1 MAG C1 C 104.538 0.050 1 16 1 1 MAG C2 C 58.278 0.050 1 17 1 1 MAG C3 C 77.691 0.050 1 18 1 1 MAG C4 C 75.964 0.050 1 19 1 1 MAG C5 C 77.922 0.050 1 20 1 1 MAG C6 C 62.301 0.050 1 21 1 1 MAG C7 C 177.126 0.050 1 22 1 1 MAG C8 C 24.837 0.050 1 23 1 1 MAG CM C 59.854 0.050 1 24 2 2 GAL H1 H 4.444 0.005 1 25 2 2 GAL H2 H 3.491 0.005 1 26 2 2 GAL H3 H 3.648 0.005 1 27 2 2 GAL H4 H 3.877 0.005 1 28 2 2 GAL H5 H 3.589 0.005 1 29 2 2 GAL H61 H 3.724 0.005 2 30 2 2 GAL H62 H 3.698 0.005 2 31 2 2 GAL C1 C 104.538 0.050 1 32 2 2 GAL C2 C 73.644 0.050 1 33 2 2 GAL C3 C 75.020 0.050 1 34 2 2 GAL C4 C 71.019 0.050 1 35 2 2 GAL C5 C 77.658 0.050 1 36 2 2 GAL C6 C 64.287 0.050 1 37 3 3 FUC H1 H 5.097 0.005 1 38 3 3 FUC H2 H 3.671 0.005 1 39 3 3 FUC H3 H 3.895 0.005 1 40 3 3 FUC H4 H 3.781 0.005 1 41 3 3 FUC H5 H 4.859 0.005 1 42 3 3 FUC H61 H 1.166 0.005 1 43 3 3 FUC H62 H 1.166 0.005 1 44 3 3 FUC H63 H 1.166 0.005 1 45 3 3 FUC C1 C 101.487 0.050 1 46 3 3 FUC C2 C 70.276 0.050 1 47 3 3 FUC C3 C 71.827 0.050 1 48 3 3 FUC C4 C 74.536 0.050 1 49 3 3 FUC C5 C 69.443 0.050 1 50 3 3 FUC C6 C 17.991 0.050 1 stop_ save_ save_assigned_chemical_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Lewisx methyl glycoside' _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 1 MAG H1 H 4.461 0.005 5 2 1 1 MAG H2 H 3.902 0.005 1 3 1 1 MAG H3 H 3.852 0.005 1 4 1 1 MAG H4 H 3.921 0.005 1 5 1 1 MAG H5 H 3.590 0.005 1 6 1 1 MAG H61 H 3.858 0.005 2 7 1 1 MAG H62 H 4.007 0.005 2 8 1 1 MAG H81 H 2.020 0.005 1 9 1 1 MAG H82 H 2.020 0.005 1 10 1 1 MAG H83 H 2.020 0.005 1 11 1 1 MAG HM1 H 3.497 0.005 1 12 1 1 MAG HM2 H 3.497 0.005 1 13 1 1 MAG HM3 H 3.497 0.005 1 14 1 1 MAG C1 C 104.531 0.050 5 15 1 1 MAG C2 C 58.328 0.050 1 16 1 1 MAG C3 C 77.705 0.050 1 17 1 1 MAG C4 C 76.117 0.050 1 18 1 1 MAG C5 C 78.032 0.050 1 19 1 1 MAG C6 C 62.443 0.050 1 20 1 1 MAG C8 C 24.924 0.050 1 21 1 1 MAG CM C 59.863 0.050 1 22 2 2 GAL H1 H 4.446 0.005 5 23 2 2 GAL H2 H 3.494 0.005 1 24 2 2 GAL H3 H 3.649 0.005 1 25 2 2 GAL H4 H 3.891 0.005 1 26 2 2 GAL H5 H 3.593 0.005 1 27 2 2 GAL H61 H 3.729 0.005 2 28 2 2 GAL H62 H 3.706 0.005 2 29 2 2 GAL C1 C 104.583 0.050 5 30 2 2 GAL C2 C 73.743 0.050 1 31 2 2 GAL C3 C 75.149 0.050 1 32 2 2 GAL C4 C 71.056 0.050 1 33 2 2 GAL C5 C 77.676 0.050 1 34 2 2 GAL C6 C 64.254 0.050 1 35 3 3 FUC H1 H 5.098 0.005 1 36 3 3 FUC H2 H 3.681 0.005 1 37 3 3 FUC H3 H 3.897 0.005 1 38 3 3 FUC H4 H 3.786 0.005 1 39 3 3 FUC H5 H 4.836 0.005 1 40 3 3 FUC H61 H 1.167 0.005 1 41 3 3 FUC H62 H 1.167 0.005 1 42 3 3 FUC H63 H 1.167 0.005 1 43 3 3 FUC C1 C 101.420 0.050 1 44 3 3 FUC C2 C 70.383 0.050 1 45 3 3 FUC C3 C 71.912 0.050 1 46 3 3 FUC C4 C 74.611 0.050 1 47 3 3 FUC C5 C 69.448 0.050 1 48 3 3 FUC C6 C 18.008 0.050 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 1,22 14,29 stop_ save_