data_19759 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Tetra-O-GalNAc glycosylated mucin sequence from alpha dystroglycan mucin domain ; _BMRB_accession_number 19759 _BMRB_flat_file_name bmr19759.str _Entry_type original _Submission_date 2014-02-02 _Accession_date 2014-02-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Effects of O-GalNAc glycosylation on structure' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Live David . . 2 Borgert Andrew . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 101 "13C chemical shifts" 62 "15N chemical shifts" 10 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-02 original author . stop_ _Original_release_date 2015-02-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Differential Conformational Effects of O-GalNAc and O-Man Glycan Protein Modifications: Implications for the role of O-GalNAc glycans in the Mucin-Like Region of alpha-Dystroglycan' _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 Borgert Andrew . . 2 Foley Lachele . . 3 Live David . . stop_ _Journal_abbreviation 'to be published' _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 'Tetra-O-GalNAc glycosylated mucin sequence from alpha dystroglycan mucin domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label aDG_Mucin_Domain_Peptide $aDG_Mucin_Domain_Peptide 'SUGAR (4-MER)' $SUGAR_(4-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_aDG_Mucin_Domain_Peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common aDG_Mucin_Domain_Peptide _Molecular_mass 936.116 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence XPPTTTTKKPX loop_ _Residue_seq_code _Residue_label 1 ACE 2 PRO 3 PRO 4 THR 5 THR 6 THR 7 THR 8 LYS 9 LYS 10 PRO 11 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_SUGAR_(4-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class carbohydrate _Name_common SUGAR_(4-MER) _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 4 _Mol_residue_sequence XXXX loop_ _Residue_seq_code _Residue_label 1 A2G 2 A2G 3 A2G 4 A2G stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 N HN1 ? ? SING N HN2 ? ? stop_ save_ save_chem_comp_A2G _Saveframe_category polymer_residue _Mol_type SACCHARIDE _Name_common N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE _BMRB_code A2G _PDB_code A2G _Standard_residue_derivative . _Molecular_mass 221.208 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O O O . 0 . ? C1 C1 C . 0 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? C7 C7 C . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 0 . ? H1 H1 H . 0 . ? HO1 HO1 H . 0 . ? H2 H2 H . 0 . ? HN2 HN2 H . 0 . ? H3 H3 H . 0 . ? HO3 HO3 H . 0 . ? H4 H4 H . 0 . ? HO4 HO4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H8B H8B 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 O C5 ? ? SING C1 O ? ? SING C1 C2 ? ? SING C1 H1 ? ? SING O1 C1 ? ? SING O1 HO1 ? ? SING C2 C3 ? ? SING C2 H2 ? ? SING N2 C2 ? ? SING N2 HN2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING O3 HO3 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING O4 HO4 ? ? SING C5 C4 ? ? SING C5 C6 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H6 ? ? SING C7 N2 ? ? DOUB O7 C7 ? ? SING C8 C7 ? ? SING C8 H8 ? ? SING C8 H8A ? ? SING C8 H8B ? ? SING C6 H14 ? ? SING O6 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 _Gene_mnemonic $aDG_Mucin_Domain_Peptide human 9606 Eukaryota Metazoa Homo sapiens DAG1 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 $aDG_Mucin_Domain_Peptide 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_d2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $aDG_Mucin_Domain_Peptide . mM 2 10 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_sample_h2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $aDG_Mucin_Domain_Peptide . mM 2 10 'natural abundance' D2O 5 % . . 'natural abundance' H2O 95 % . . 'natural abundance' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_d2o save_ save_3D_TOCSY-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TOCSY-NOESY' _Sample_label $sample_h2o save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_h2o save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_h2o save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_h2o save_ save_2D_1H-1H_COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_d2o save_ save_2D_1H-13C_HMBC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _Sample_label $sample_h2o save_ ####################### # Sample conditions # ####################### save_sample_conditions_all _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 4.5 . pH pressure 1 . atm temperature 273 . 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 internal indirect . . . 0.251449930 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.101329118 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_h2o $sample_d2o stop_ _Sample_conditions_label $sample_conditions_all _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name aDG_Mucin_Domain_Peptide _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 2 2 PRO HA H 4.69 0.005 1 2 2 2 PRO HB2 H 2.36 0.005 2 3 2 2 PRO HB3 H 1.93 0.005 2 4 2 2 PRO HG2 H 1.99 0.005 2 5 2 2 PRO HG3 H 1.99 0.005 2 6 2 2 PRO HD2 H 3.64 0.005 2 7 2 2 PRO HD3 H 3.64 0.005 2 8 2 2 PRO CA C 61.04 0.03 1 9 2 2 PRO CB C 31.40 0.03 1 10 2 2 PRO CG C 27.00 0.03 1 11 2 2 PRO CD C 51.46 0.03 1 12 3 3 PRO HA H 4.65 0.005 1 13 3 3 PRO HB2 H 2.34 0.005 2 14 3 3 PRO HB3 H 1.96 0.005 2 15 3 3 PRO HG2 H 2.04 0.005 2 16 3 3 PRO HG3 H 2.04 0.005 2 17 3 3 PRO HD2 H 3.83 0.005 2 18 3 3 PRO HD3 H 3.65 0.005 2 19 3 3 PRO CA C 62.77 0.03 1 20 3 3 PRO CB C 32.12 0.03 1 21 3 3 PRO CG C 27.37 0.03 1 22 3 3 PRO CD C 50.43 0.03 1 23 4 4 THR H H 8.71 0.005 1 24 4 4 THR HA H 4.71 0.005 1 25 4 4 THR HB H 4.41 0.005 1 26 4 4 THR HG2 H 1.34 0.005 1 27 4 4 THR CA C 59.90 0.03 1 28 4 4 THR CB C 79.32 0.03 1 29 4 4 THR CG2 C 21.26 0.03 1 30 4 4 THR N N 113.20 0.05 1 31 5 5 THR H H 8.91 0.005 1 32 5 5 THR HA H 4.79 0.005 1 33 5 5 THR HB H 4.45 0.005 1 34 5 5 THR HG2 H 1.26 0.005 1 35 5 5 THR CA C 59.28 0.03 1 36 5 5 THR CB C 80.09 0.03 1 37 5 5 THR CG2 C 21.37 0.03 1 38 5 5 THR N N 111.80 0.05 1 39 6 6 THR H H 8.94 0.005 1 40 6 6 THR HA H 4.75 0.005 1 41 6 6 THR HB H 4.42 0.005 1 42 6 6 THR HG2 H 1.22 0.005 1 43 6 6 THR CA C 59.27 0.03 1 44 6 6 THR CB C 80.72 0.03 1 45 6 6 THR CG2 C 21.42 0.03 1 46 6 6 THR N N 110.60 0.05 1 47 7 7 THR H H 8.88 0.005 1 48 7 7 THR HA H 4.53 0.005 1 49 7 7 THR HB H 4.28 0.005 1 50 7 7 THR HG2 H 1.21 0.005 1 51 7 7 THR CA C 59.22 0.03 1 52 7 7 THR CB C 79.40 0.03 1 53 7 7 THR CG2 C 21.53 0.03 1 54 7 7 THR N N 109.80 0.05 1 55 8 8 LYS H H 8.46 0.005 1 56 8 8 LYS HA H 4.24 0.005 1 57 8 8 LYS HB2 H 1.72 0.005 2 58 8 8 LYS HB3 H 1.70 0.005 2 59 8 8 LYS HG2 H 1.43 0.005 2 60 8 8 LYS HG3 H 1.43 0.005 2 61 8 8 LYS HD2 H 1.70 0.005 2 62 8 8 LYS HD3 H 1.70 0.005 2 63 8 8 LYS HE2 H 3.02 0.005 2 64 8 8 LYS HE3 H 3.02 0.005 2 65 8 8 LYS CA C 55.34 0.03 1 66 8 8 LYS CB C 33.94 0.03 1 67 8 8 LYS CG C 24.73 0.03 1 68 8 8 LYS CD C 29.18 0.03 1 69 8 8 LYS CE C 41.83 0.03 1 70 8 8 LYS N N 119.60 0.05 1 71 9 9 LYS H H 8.50 0.005 1 72 9 9 LYS HA H 4.40 0.005 1 73 9 9 LYS HB2 H 1.79 0.005 2 74 9 9 LYS HB3 H 1.79 0.005 2 75 9 9 LYS HG2 H 1.52 0.005 2 76 9 9 LYS HG3 H 1.52 0.005 2 77 9 9 LYS HD2 H 1.72 0.005 2 78 9 9 LYS HD3 H 1.72 0.005 2 79 9 9 LYS HE2 H 3.02 0.005 2 80 9 9 LYS HE3 H 3.02 0.005 2 81 9 9 LYS CA C 54.57 0.03 1 82 9 9 LYS CB C 32.58 0.03 1 83 9 9 LYS CG C 24.41 0.03 1 84 9 9 LYS CD C 29.42 0.03 1 85 9 9 LYS CE C 41.83 0.03 1 86 9 9 LYS N N 124.60 0.05 1 87 10 10 PRO HA H 4.36 0.005 1 88 10 10 PRO HB2 H 2.32 0.005 2 89 10 10 PRO HB3 H 1.92 0.005 2 90 10 10 PRO HG2 H 2.06 0.005 2 91 10 10 PRO HG3 H 2.04 0.005 2 92 10 10 PRO HD2 H 3.93 0.005 2 93 10 10 PRO HD3 H 3.64 0.005 2 94 10 10 PRO CA C 63.05 0.03 1 95 10 10 PRO CB C 32.33 0.03 1 96 10 10 PRO CG C 27.48 0.03 1 97 10 10 PRO CD C 51.02 0.03 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_h2o $sample_d2o stop_ _Sample_conditions_label $sample_conditions_all _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SUGAR (4-MER)' _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 1 101 1 A2G C1 C 101.67 0.03 1 2 101 1 A2G C2 C 52.47 0.03 1 3 101 1 A2G C3 C 70.92 0.03 1 4 101 1 A2G C4 C 71.22 0.03 1 5 101 1 A2G C5 C 74.12 0.03 1 6 101 1 A2G C6 C 64.10 0.03 1 7 101 1 A2G C8 C 25.18 0.03 1 8 101 1 A2G H1 H 4.74 0.005 1 9 101 1 A2G H14 H 3.73 0.005 2 10 101 1 A2G H2 H 4.03 0.005 1 11 101 1 A2G H3 H 3.89 0.005 1 12 101 1 A2G H4 H 3.96 0.005 1 13 101 1 A2G H5 H 4.05 0.005 1 14 101 1 A2G H6 H 3.73 0.005 2 15 101 1 A2G H8 H 2.05 0.005 2 16 101 1 A2G H8A H 2.05 0.005 2 17 101 1 A2G H8B H 2.05 0.005 2 18 101 1 A2G HN2 H 7.75 0.005 1 19 101 1 A2G N2 N 122.00 0.05 1 20 102 2 A2G C1 C 101.86 0.03 1 21 102 2 A2G C2 C 52.33 0.03 1 22 102 2 A2G C3 C 70.90 0.03 1 23 102 2 A2G C4 C 71.20 0.03 1 24 102 2 A2G C5 C 74.00 0.03 1 25 102 2 A2G C6 C 64.10 0.03 1 26 102 2 A2G C8 C 25.17 0.03 1 27 102 2 A2G H1 H 4.71 0.005 1 28 102 2 A2G H14 H 3.73 0.005 2 29 102 2 A2G H2 H 4.01 0.005 1 30 102 2 A2G H3 H 3.88 0.005 1 31 102 2 A2G H4 H 3.94 0.005 1 32 102 2 A2G H5 H 4.00 0.005 1 33 102 2 A2G H6 H 3.73 0.005 2 34 102 2 A2G H8 H 2.04 0.005 2 35 102 2 A2G H8A H 2.04 0.005 2 36 102 2 A2G H8B H 2.04 0.005 2 37 102 2 A2G HN2 H 7.67 0.005 1 38 102 2 A2G N2 N 121.90 0.05 1 39 103 3 A2G C1 C 102.18 0.03 1 40 103 3 A2G C2 C 52.34 0.03 1 41 103 3 A2G C3 C 70.88 0.03 1 42 103 3 A2G C4 C 71.05 0.03 1 43 103 3 A2G C5 C 74.00 0.03 1 44 103 3 A2G C6 C 64.10 0.03 1 45 103 3 A2G C8 C 25.15 0.03 1 46 103 3 A2G H1 H 4.82 0.005 1 47 103 3 A2G H14 H 3.73 0.005 2 48 103 3 A2G H2 H 4.09 0.005 1 49 103 3 A2G H3 H 3.87 0.005 1 50 103 3 A2G H4 H 3.99 0.005 1 51 103 3 A2G H5 H 4.00 0.005 1 52 103 3 A2G H6 H 3.73 0.005 2 53 103 3 A2G H8 H 2.03 0.005 2 54 103 3 A2G H8A H 2.03 0.005 2 55 103 3 A2G H8B H 2.03 0.005 2 56 103 3 A2G HN2 H 7.49 0.005 1 57 103 3 A2G N2 N 121.90 0.05 1 58 104 4 A2G C1 C 101.61 0.03 1 59 104 4 A2G C2 C 52.21 0.03 1 60 104 4 A2G C3 C 70.87 0.03 1 61 104 4 A2G C4 C 71.10 0.03 1 62 104 4 A2G C5 C 74.00 0.03 1 63 104 4 A2G C6 C 64.10 0.03 1 64 104 4 A2G C8 C 25.20 0.03 1 65 104 4 A2G H1 H 4.85 0.005 1 66 104 4 A2G H14 H 3.73 0.005 2 67 104 4 A2G H2 H 4.09 0.005 1 68 104 4 A2G H3 H 3.86 0.005 1 69 104 4 A2G H4 H 3.98 0.005 1 70 104 4 A2G H5 H 4.00 0.005 1 71 104 4 A2G H6 H 3.73 0.005 2 72 104 4 A2G H8 H 2.06 0.005 2 73 104 4 A2G H8A H 2.06 0.005 2 74 104 4 A2G H8B H 2.06 0.005 2 75 104 4 A2G HN2 H 7.61 0.005 1 76 104 4 A2G N2 N 121.80 0.05 1 stop_ save_