data_34400 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RW16 peptide ; _BMRB_accession_number 34400 _BMRB_flat_file_name bmr34400.str _Entry_type original _Submission_date 2019-05-16 _Accession_date 2019-05-16 _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 Jobin M. L. . 2 Grelard A. . . 3 Alves I. . . 4 Mackereth C. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 146 "13C chemical shifts" 30 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-21 original BMRB . stop_ _Original_release_date 2019-10-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Biophysical Insight on the Membrane Insertion of an Arginine-Rich Cell-Penetrating Peptide. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31505894 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jobin M. L. . 2 Vamparys L. . . 3 Deniau R. . . 4 Grelard A. . . 5 Mackereth C. D. . 6 Fuchs P. F.J. . 7 Alves I. D. . stop_ _Journal_abbreviation 'Int. J. Mol. Sci.' _Journal_volume 20 _Journal_issue 18 _Journal_ISSN 1422-0067 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E4441 _Page_last E4441 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ARG-ARG-TRP-ARG-ARG-TRP-TRP-ARG-ARG-TRP-TRP-ARG-ARG-TRP-ARG-ARG _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3032.639 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; XXRRWRRWWRRWWRRWRR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 BTN 2 0 KFB 3 1 ARG 4 2 ARG 5 3 TRP 6 4 ARG 7 5 ARG 8 6 TRP 9 7 TRP 10 8 ARG 11 9 ARG 12 10 TRP 13 11 TRP 14 12 ARG 15 13 ARG 16 14 TRP 17 15 ARG 18 16 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_BTN _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common BIOTIN _BMRB_code BTN _PDB_code BTN _Standard_residue_derivative . _Molecular_mass 244.311 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C11 C11 C . 0 . ? O11 O11 O . 0 . ? O12 O12 O . 0 . ? C10 C10 C . 0 . ? C9 C9 C . 0 . ? C8 C8 C . 0 . ? C7 C7 C . 0 . ? C2 C2 C . 0 . ? S1 S1 S . 0 . ? C6 C6 C . 0 . ? C5 C5 C . 0 . ? N1 N1 N . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? N2 N2 N . 0 . ? C4 C4 C . 0 . ? HO2 HO2 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H2 H2 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H5 H5 H . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? H4 H4 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 C11 O11 ? ? SING C11 O12 ? ? SING C11 C10 ? ? SING O12 HO2 ? ? SING C10 C9 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C9 C8 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C8 C7 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C7 C2 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C2 S1 ? ? SING C2 C4 ? ? SING C2 H2 ? ? SING S1 C6 ? ? SING C6 C5 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C5 N1 ? ? SING C5 C4 ? ? SING C5 H5 ? ? SING N1 C3 ? ? SING N1 HN1 ? ? DOUB C3 O3 ? ? SING C3 N2 ? ? SING N2 C4 ? ? SING N2 HN2 ? ? SING C4 H4 ? ? stop_ save_ save_chem_comp_KFB _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common '5-Aminovaleric Acid' _BMRB_code KFB _PDB_code KFB _Standard_residue_derivative . _Molecular_mass 117.146 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? C C C . 0 . ? O O O . 0 . ? O1 O1 O . 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 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? N1 N1 N . 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 O C ? ? SING C CA ? ? SING CA CB ? ? SING CB CG ? ? SING CG CD ? ? SING C O1 ? ? SING CA H4 ? ? SING CB H5 ? ? SING CB H6 ? ? SING CG H7 ? ? SING CG H8 ? ? SING CD H9 ? ? SING CD N1 ? ? SING CD H11 ? ? SING O1 H12 ? ? SING CA H1 ? ? SING N1 H2 ? ? SING N1 H3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 . 32630 . . synthetic construct 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type liposome _Details '1 mM RW16 peptide, 60 mM [U-100% 2H] DPC, 50 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' DPC 60 mM '[U-100% 2H]' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Sparky _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _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_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-13C_HSQC_3 _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 'ionic strength' 50 . mM pH 5.5 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 1 3 ARG H H 8.411 0.04 1 2 1 3 ARG HA H 3.928 0.04 1 3 1 3 ARG HB2 H 1.619 0.04 1 4 1 3 ARG HB3 H 1.619 0.04 1 5 1 3 ARG HG2 H 1.508 0.04 1 6 1 3 ARG HG3 H 1.508 0.04 1 7 1 3 ARG HD2 H 3.065 0.04 1 8 1 3 ARG HD3 H 3.065 0.04 1 9 1 3 ARG HE H 7.401 0.04 1 10 2 4 ARG H H 8.495 0.04 1 11 2 4 ARG HA H 4 0.04 1 12 2 4 ARG HB2 H 1.52 0.04 2 13 2 4 ARG HB3 H 1.595 0.04 2 14 2 4 ARG HG2 H 1.254 0.04 1 15 2 4 ARG HG3 H 1.254 0.04 1 16 2 4 ARG HD2 H 2.952 0.04 1 17 2 4 ARG HD3 H 2.952 0.04 1 18 2 4 ARG HE H 7.236 0.04 1 19 3 5 TRP H H 7.613 0.04 1 20 3 5 TRP HA H 4.446 0.04 1 21 3 5 TRP HB2 H 3.259 0.04 1 22 3 5 TRP HB3 H 3.259 0.04 1 23 3 5 TRP HD1 H 7.061 0.04 1 24 3 5 TRP HE1 H 10.451 0.04 1 25 3 5 TRP HE3 H 7.338 0.04 1 26 3 5 TRP HZ2 H 7.284 0.04 1 27 3 5 TRP HZ3 H 6.639 0.04 1 28 3 5 TRP HH2 H 6.859 0.04 1 29 3 5 TRP CD1 C 126.516 0.4 1 30 3 5 TRP CE3 C 120.655 0.4 1 31 3 5 TRP CZ2 C 114.619 0.4 1 32 3 5 TRP CZ3 C 121.476 0.4 1 33 3 5 TRP CH2 C 123.909 0.4 1 34 4 6 ARG H H 7.779 0.04 1 35 4 6 ARG HA H 3.768 0.04 1 36 4 6 ARG HB2 H 1.712 0.04 2 37 4 6 ARG HB3 H 1.545 0.04 2 38 4 6 ARG HG2 H 1.277 0.04 1 39 4 6 ARG HG3 H 1.277 0.04 1 40 4 6 ARG HD2 H 3.004 0.04 1 41 4 6 ARG HD3 H 3.004 0.04 1 42 4 6 ARG HE H 7.439 0.04 1 43 5 7 ARG H H 7.839 0.04 1 44 5 7 ARG HA H 3.904 0.04 1 45 5 7 ARG HB2 H 1.679 0.04 1 46 5 7 ARG HB3 H 1.679 0.04 1 47 5 7 ARG HG2 H 1.461 0.04 1 48 5 7 ARG HG3 H 1.461 0.04 1 49 5 7 ARG HD2 H 2.997 0.04 1 50 5 7 ARG HD3 H 2.997 0.04 1 51 6 8 TRP H H 7.704 0.04 1 52 6 8 TRP HA H 4.251 0.04 1 53 6 8 TRP HB2 H 3.285 0.04 1 54 6 8 TRP HB3 H 3.285 0.04 1 55 6 8 TRP HD1 H 7.158 0.04 1 56 6 8 TRP HE1 H 10.257 0.04 1 57 6 8 TRP HE3 H 7.346 0.04 1 58 6 8 TRP HZ2 H 7.187 0.04 1 59 6 8 TRP HZ3 H 6.658 0.04 1 60 6 8 TRP HH2 H 6.797 0.04 1 61 6 8 TRP CD1 C 126.4 0.4 1 62 6 8 TRP CE3 C 120.509 0.4 1 63 6 8 TRP CZ2 C 114.424 0.4 1 64 6 8 TRP CZ3 C 121.153 0.4 1 65 6 8 TRP CH2 C 124.022 0.4 1 66 7 9 TRP H H 8.132 0.04 1 67 7 9 TRP HA H 4.226 0.04 1 68 7 9 TRP HB2 H 3.362 0.04 2 69 7 9 TRP HB3 H 3.275 0.04 2 70 7 9 TRP HD1 H 7.033 0.04 1 71 7 9 TRP HE1 H 9.625 0.04 1 72 7 9 TRP HE3 H 7.426 0.04 1 73 7 9 TRP HZ2 H 6.94 0.04 1 74 7 9 TRP HZ3 H 6.801 0.04 1 75 7 9 TRP HH2 H 6.953 0.04 1 76 7 9 TRP CD1 C 126.896 0.4 1 77 7 9 TRP CE3 C 120.285 0.4 1 78 7 9 TRP CZ2 C 114.219 0.4 1 79 7 9 TRP CZ3 C 121.622 0.4 1 80 7 9 TRP CH2 C 123.908 0.4 1 81 8 10 ARG H H 7.825 0.04 1 82 8 10 ARG HA H 3.768 0.04 1 83 8 10 ARG HB2 H 1.566 0.04 2 84 8 10 ARG HB3 H 1.686 0.04 2 85 8 10 ARG HG2 H 1.389 0.04 1 86 8 10 ARG HG3 H 1.389 0.04 1 87 8 10 ARG HD2 H 3.011 0.04 1 88 8 10 ARG HD3 H 3.011 0.04 1 89 9 11 ARG H H 7.554 0.04 1 90 9 11 ARG HA H 3.83 0.04 1 91 9 11 ARG HB2 H 1.681 0.04 2 92 9 11 ARG HB3 H 1.494 0.04 2 93 9 11 ARG HG2 H 1.3 0.04 1 94 9 11 ARG HG3 H 1.3 0.04 1 95 9 11 ARG HD2 H 2.934 0.04 1 96 9 11 ARG HD3 H 2.934 0.04 1 97 10 12 TRP H H 7.818 0.04 1 98 10 12 TRP HA H 4.122 0.04 1 99 10 12 TRP HB2 H 2.966 0.04 2 100 10 12 TRP HB3 H 2.787 0.04 2 101 10 12 TRP HD1 H 6.602 0.04 1 102 10 12 TRP HE1 H 9.349 0.04 1 103 10 12 TRP HE3 H 7.195 0.04 1 104 10 12 TRP HZ2 H 7 0.04 1 105 10 12 TRP HZ3 H 6.772 0.04 1 106 10 12 TRP HH2 H 6.769 0.04 1 107 10 12 TRP CD1 C 125.998 0.4 1 108 10 12 TRP CE3 C 120.216 0.4 1 109 10 12 TRP CZ2 C 114.198 0.4 1 110 10 12 TRP CZ3 C 121.71 0.4 1 111 10 12 TRP CH2 C 123.824 0.4 1 112 11 13 TRP H H 8.329 0.04 1 113 11 13 TRP HA H 4.055 0.04 1 114 11 13 TRP HB2 H 2.939 0.04 2 115 11 13 TRP HB3 H 2.752 0.04 2 116 11 13 TRP HD1 H 6.831 0.04 1 117 11 13 TRP HE1 H 9.757 0.04 1 118 11 13 TRP HE3 H 7.36 0.04 1 119 11 13 TRP HZ2 H 7.323 0.04 1 120 11 13 TRP HZ3 H 6.82 0.04 1 121 11 13 TRP HH2 H 7.02 0.04 1 122 11 13 TRP CD1 C 127.014 0.4 1 123 11 13 TRP CE3 C 121.007 0.4 1 124 11 13 TRP CZ2 C 114.238 0.4 1 125 11 13 TRP CZ3 C 121.529 0.4 1 126 11 13 TRP CH2 C 123.82 0.4 1 127 12 14 ARG H H 7.518 0.04 1 128 12 14 ARG HA H 3.655 0.04 1 129 12 14 ARG HB2 H 1.69 0.04 2 130 12 14 ARG HB3 H 1.569 0.04 2 131 12 14 ARG HG2 H 1.454 0.04 1 132 12 14 ARG HG3 H 1.454 0.04 1 133 12 14 ARG HD2 H 3.015 0.04 1 134 12 14 ARG HD3 H 3.015 0.04 1 135 13 15 ARG H H 7.375 0.04 1 136 13 15 ARG HA H 3.913 0.04 1 137 13 15 ARG HB2 H 1.691 0.04 1 138 13 15 ARG HB3 H 1.691 0.04 1 139 13 15 ARG HG2 H 1.424 0.04 1 140 13 15 ARG HG3 H 1.424 0.04 1 141 13 15 ARG HD2 H 2.903 0.04 1 142 13 15 ARG HD3 H 2.903 0.04 1 143 13 15 ARG HE H 7.241 0.04 1 144 14 16 TRP H H 7.842 0.04 1 145 14 16 TRP HA H 4.129 0.04 1 146 14 16 TRP HB2 H 2.885 0.04 2 147 14 16 TRP HB3 H 2.644 0.04 2 148 14 16 TRP HD1 H 6.791 0.04 1 149 14 16 TRP HE1 H 9.968 0.04 1 150 14 16 TRP HE3 H 7.126 0.04 1 151 14 16 TRP HZ2 H 7.262 0.04 1 152 14 16 TRP HZ3 H 6.84 0.04 1 153 14 16 TRP HH2 H 6.934 0.04 1 154 14 16 TRP CD1 C 126.75 0.4 1 155 14 16 TRP CE3 C 120.596 0.4 1 156 14 16 TRP CZ2 C 114.179 0.4 1 157 14 16 TRP CZ3 C 121.183 0.4 1 158 14 16 TRP CH2 C 123.615 0.4 1 159 15 17 ARG H H 7.727 0.04 1 160 15 17 ARG HA H 3.613 0.04 1 161 15 17 ARG HB2 H 1.427 0.04 2 162 15 17 ARG HB3 H 1.325 0.04 2 163 15 17 ARG HG2 H 1.08 0.04 1 164 15 17 ARG HG3 H 1.08 0.04 1 165 15 17 ARG HD2 H 2.661 0.04 1 166 15 17 ARG HD3 H 2.661 0.04 1 167 15 17 ARG HE H 7.122 0.04 1 168 16 18 ARG H H 7.528 0.04 1 169 16 18 ARG HA H 3.98 0.04 1 170 16 18 ARG HB2 H 1.68 0.04 1 171 16 18 ARG HB3 H 1.68 0.04 1 172 16 18 ARG HG2 H 1.517 0.04 1 173 16 18 ARG HG3 H 1.517 0.04 1 174 16 18 ARG HD2 H 3.034 0.04 1 175 16 18 ARG HD3 H 3.034 0.04 1 176 16 18 ARG HE H 7.161 0.04 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 34400 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 Volume Data Height >> >> R15HG%-W11HD1 1.064 6.844 9272712 >> R15HG%-W11HE3 1.071 7.342 7430864 >> R15HG%-W14HE1 1.072 10.009 3456407 >> R15HG%-HD% 1.073 2.659 73141056 >> R15HG%-HE 1.074 7.115 26788904 >> R15HG%-? 1.074 7.015 3850347 >> R15HG%-HN 1.076 7.723 38513624 >> R15HG%-HA 1.076 3.628 28698842 >> R15HG%-? 1.081 6.812 13488968 >> R2HG%-HE 1.235 7.238 5821605 >> R2HG%-HA 1.250 3.999 38487136 >> R2HG%-HN 1.255 8.489 6.02e+08 ga 35240188 >> ?-? 1.257 2.197 6.29e+08 ga 40184320 >> ?-W3HD1 1.258 7.071 28610812 >> R4HG%-HA 1.263 3.763 4.10e+08 ga 45613348 >> ?-? 1.263 2.946 104622648 >> R2HG%-W3HN 1.267 7.627 3.31e+08 ga 14907696 >> ?-? 1.267 2.873 28334910 >> ?-? 1.269 6.850 8839732 >> ?-? 1.269 6.626 8443101 >> ?-? 1.270 3.927 9661189 >> ?-? 1.274 10.477 10497185 >> ?-? 1.275 2.969 60183120 >> ?-? 1.276 7.549 33026428 >> R4HG%-HE 1.276 7.437 2.64e+08 ga 11416017 >> R15HB1-HD% 1.285 2.658 15590032 >> R4HG%-HN 1.286 7.759 20714762 >> ?-? 1.286 3.024 40144048 >> ?-? 1.287 7.338 13509697 >> ?-R1HN 1.288 8.399 7580130 >> R15HB1-HN 1.289 7.724 54881692 >> R15HB1-HA 1.293 3.629 33232890 >> R15HB1-HE 1.296 7.112 5843821 >> R9HG%-HA 1.299 3.827 18054288 >> ?-? 1.301 7.818 9868184 >> ?-? 1.309 2.923 67922136 >> ?-W3HD1 1.354 7.068 16409071 >> ?-? 1.373 2.194 1.38e+09 ga 55202368 >> R8HG%-HA 1.390 3.757 35424928 >> ?-? 1.392 2.840 33182828 >> ?-W7HD1 1.400 7.039 11688822 >> ?-? 1.401 7.424 6.81e+07 ga 4661778 >> R13HG%-HE 1.405 7.241 8642803 >> ?-R1HN 1.406 8.398 10896514 >> R13HG%-HN 1.419 7.357 27711124 >> ?-? 1.419 7.157 4088048 >> R15HB2-HA 1.422 3.626 50735336 >> R15HB2-HD% 1.423 2.658 17804458 >> ?-? 1.423 7.823 22593514 >> R15HB2-HN 1.424 7.722 32623052 >> R13HG%-HA 1.425 3.900 62484232 >> R15HB2-HE 1.439 7.110 11182969 >> R12HG%-HA 1.446 3.651 25104362 >> ?-? 1.448 6.845 16209763 >> ?-? 1.451 7.502 4942485 >> R5HG%-HN 1.463 7.825 20956516 >> ?-? 1.464 3.011 144459568 >> ?-? 1.471 2.926 55073312 >> R16HG%-HA 1.480 3.971 25190346 >> ?-? 1.483 3.036 92378120 >> R9HB1-HA 1.490 3.826 18980566 >> ?-? 1.491 10.260 5902057 >> ?-? 1.494 7.548 41602372 >> R1HG%-HN 1.500 8.399 27407394 >> R16HG%-HN 1.504 7.529 14537455 >> ?-? 1.514 7.160 8668984 >> R2HB2-HN 1.534 8.488 47050912 >> ?-? 1.540 3.999 62726404 >> R4HB1-HE 1.544 7.428 1.28e+08 ga 7973940 >> ?-W7HD1 1.549 7.040 14270733 >> ?-? 1.559 6.845 14812297 >> R4HB1-HA 1.561 3.760 1.22e+09 ga 75984928 >> R12HB1-HA 1.563 3.645 12054497 >> R4HB1-HN 1.563 7.760 37885912 >> R2HB%-W3HN 1.565 7.626 5.94e+08 ga 22067414 >> ?-? 1.565 1.250 42512816 >> ?-? 1.567 3.038 141148608 >> ?-? 1.568 7.501 8160344 >> ?-? 1.575 7.819 33926720 >> ?-? 1.579 1.237 40528292 >> ?-W3HD1 1.583 7.070 24082488 >> ?-? 1.584 10.477 13827482 >> ?-? 1.585 3.928 130896520 >> ?-? 1.587 3.997 64490968 >> ?-? 1.589 2.955 46981996 >> R2HB1-HN 1.602 8.488 62771656 >> R1HB%-HN 1.602 8.401 97923392 >> ?-? 1.622 10.259 6067863 >> R16HB%-HN 1.654 7.529 39995264 >> R16HB%-HA 1.663 3.973 49573252 >> ?-? 1.676 2.835 6.59e+08 ga 22514852 >> ?-? 1.677 7.201 7324088 >> R5HB%-W6HN 1.679 7.700 8.99e+08 ga 38480388 >> R5HB%-HN 1.681 7.822 115684160 >> ?-? 1.682 2.921 50698316 >> R13HB%-HE 1.682 7.239 6874146 >> R13HB%-W10HA 1.683 4.121 11709303 >> ?-? 1.684 6.804 6114577 >> R13HB%-HN 1.687 7.357 115386728 >> R9HB2-HN 1.691 7.547 109025576 >> R13HB%-HA 1.691 3.900 180872544 >> ?-? 1.691 7.157 15105559 >> ?-W7HD1 1.692 7.040 11683841 >> ?-? 1.693 3.014 120159816 >> R9HB2-HA 1.696 3.826 65019120 >> ?-? 1.697 6.845 12594640 >> R12HB%-HA 1.698 3.649 49209440 >> ?-? 1.698 1.251 26575482 >> ?-? 1.698 3.032 92003336 >> ?-? 1.698 6.619 8635628 >> R4HB2-HA 1.701 3.758 3.02e+09 ga 137695696 >> ?-? 1.702 1.288 54996772 >> ?-? 1.704 7.800 92644808 >> R12HB%-HN 1.708 7.500 34811812 >> R4HB2-HN 1.713 7.762 25915216 >> R4HB2-HE 1.714 7.429 2.01e+08 ga 8276064 >> ?-? 2.087 7.553 58143704 >> ?-? 2.104 6.521 -2727 >> ?-W3HE1 2.186 10.478 3917653 >> ?-? 2.191 1.372 34604416 >> ?-W3HN 2.192 7.629 3523577 >> ?-R1HA 2.193 3.927 11039789 >> ?-? 2.195 1.278 26373086 >> ?-W3HD1 2.199 7.070 2.38e+08 ga 15853770 >> ?-? 2.199 1.251 23335294 >> ?-R1HN 2.200 8.399 137014368 >> ?-R2HN 2.200 8.489 1.25e+08 ga 7298365 >> ?-? 2.208 1.404 30759928 >> R15HD%-? 2.654 7.017 9912056 >> W14HB1-HE1 2.655 10.006 3721353 >> W14HB1-HE3 2.661 7.125 41370064 >> R15HD%-HA 2.661 3.628 27585054 >> ?-? 2.662 1.070 64067560 >> R15HD%-HN 2.665 7.723 22380198 >> R15HD%-HE 2.665 7.107 22807434 >> W14HB1-HA 2.667 4.151 22429924 >> W14HB1-? 2.667 6.614 12804897 >> W14HB1-HN 2.669 7.832 7.76e+08 ga 34820120 >> ?-? 2.670 7.349 19978148 >> ?-? 2.670 2.894 97412120 >> W14HB1-HD1 2.673 6.813 33037806 >> ?-? 2.678 6.841 16248124 >> W11HB1-R12HN 2.764 7.498 7000520 >> W11HB1-HA 2.769 4.066 8.76e+08 ga 36870300 >> W11HB1-HD1 2.770 6.844 30353662 >> W11HB1-HE3 2.770 7.355 30525528 >> W11HB1-R8HA 2.775 3.755 14547622 >> W11HB1-HN 2.780 8.314 4.75e+08 ga 15371869 >> ?-W7HD1 2.789 7.040 4491722 >> ?-? 2.797 7.423 6437473 >> W10HB1-HN 2.817 7.804 6.88e+08 ga 37102080 >> W10HB1-? 2.821 6.784 8319751 >> W10HB1-HE3 2.829 7.197 28491700 >> W10HB1-HD1 2.832 6.621 23971850 >> W10HB1-HA 2.838 4.120 31135516 >> ?-? 2.853 1.418 25704350 >> R13HD%-HN 2.859 7.355 20411934 >> R13HD%-HE 2.860 7.242 16607328 >> W14HB2-HE3 2.886 7.129 34129972 >> W14HB2-HN 2.895 7.830 9.07e+08 ga 37673364 >> W14HB2-HD1 2.899 6.812 27897602 >> W14HB2-R15HN 2.903 7.723 29577960 >> W14HB2-HE1 2.904 10.013 4123126 >> ?-? 2.905 1.356 34441304 >> W14HB2-HA 2.908 4.148 25701736 >> ?-? 2.912 7.551 39794400 >> ?-? 2.923 1.719 29961674 >> ?-? 2.932 10.478 7776810 >> W11HB2-HE3 2.934 7.350 41118808 >> W11HB2-HA 2.934 4.066 1.39e+09 ga 44953836 >> R9HD%-HA 2.937 3.828 12213388 >> W11HB2-HD1 2.941 6.843 50936596 >> R2HD%-HA 2.944 4.000 23945944 >> R2HD%-HE 2.945 7.233 31016212 >> ?-? 2.947 2.770 76562840 >> ?-? 2.949 1.275 81285840 >> W11HB2-HN 2.956 8.314 4.99e+08 ga 15922146 >> ?-? 2.957 1.647 34272360 >> ?-? 2.964 1.503 55054052 >> ?-? 2.964 3.900 35184944 >> ?-? 2.971 1.249 65694248 >> R2HD%-HN 2.973 8.488 6378372 >> R12HD%-HN 2.975 7.502 9487753 >> W10HB2-? 2.977 6.789 17525914 >> W10HB2-HD1 2.981 6.620 22900206 >> W10HB2-HA 2.981 4.117 36248936 >> W10HB2-HE3 2.982 7.197 36926100 >> ?-? 2.985 10.260 6650170 >> R16HD%-HA 2.985 3.973 20064956 >> ?-? 2.986 6.746 4080095 >> W10HB2-HN 2.997 7.807 1.07e+09 ga 43846296 >> R4HD%-HA 2.998 3.760 47360436 >> ?-? 3.005 1.400 73944704 >> ?-W7HD1 3.005 7.041 9384173 >> ?-? 3.005 6.939 8754110 >> R16HD%-HE 3.005 7.127 13007676 >> R5HD%-? 3.005 7.702 5623128 >> ?-? 3.006 9.632 2678201 >> R4HD%-HE 3.006 7.444 25571724 >> ?-? 3.010 7.420 22325186 >> ?-? 3.013 1.697 96956968 >> ?-? 3.015 1.479 100146272 >> R16HD%-HN 3.022 7.529 4776104 >> R1HD%-HN 3.034 8.399 7504801 >> ?-? 3.034 1.573 107015472 >> ?-? 3.035 10.477 8429331 >> ?-? 3.039 7.742 3400796 >> R12HD%-HA 3.039 3.644 9072058 >> R1HD%-HE 3.039 7.376 12736241 >> W3HB%-HE1 3.251 10.476 7368102 >> W3HB%-HD1 3.251 7.071 9.66e+08 ga 65931624 >> W3HB%-R2HN 3.251 8.490 3103283 >> W3HB%-HN 3.253 7.627 1.28e+09 ga 77873752 >> W3HB%-R4HN 3.257 7.761 21432822 >> W3HB%-HE3 3.261 7.336 155706064 >> W7HB1-HA 3.261 4.235 18753102 >> W7HB1-HE1 3.266 9.633 3381799 >> W6HB%-W7HN 3.269 8.103 7.41e+08 ga 35626376 >> W6HB%-HE1 3.271 10.259 7161230 >> W7HB1-R4HA 3.274 3.761 29211656 >> W7HB1-HE3 3.275 7.421 4.75e+08 ga 30287480 >> W7HB1-HD1 3.276 7.041 5.96e+08 ga 46642872 >> W6HB%-HD1 3.276 7.157 1.04e+09 ga 71401720 >> W6HB%-HN 3.277 7.699 105661320 >> ?-? 3.278 7.823 12629522 >> ?-? 3.278 6.632 10712350 >> W6HB%-HE3 3.281 7.336 163666880 >> W7HB1-HN 3.281 8.099 35500796 >> W7HB1-R8HN 3.281 7.801 21160482 >> W6HB%-HA 3.284 4.254 26798206 >> ?-? 3.291 6.786 9943982 >> W7HB2-R4HA 3.322 3.758 23236888 >> W7HB2-HA 3.349 4.237 16661228 >> W7HB2-HN 3.363 8.103 7.02e+08 ga 22586294 >> W7HB2-R8HN 3.370 7.800 13053311 >> W7HB2-HD1 3.377 7.041 4.77e+08 ga 30362030 >> W7HB2-HE3 3.379 7.421 5.82e+08 ga 33641412 >> ?-? 3.380 7.335 22249194 >> R15HA-R16HN 3.628 7.537 29155868 >> R15HA-HN 3.631 7.723 50324652 >> R15HA-HD% 3.631 2.658 28236726 >> ?-? 3.631 1.290 31286790 >> R15HA-HE 3.632 7.122 10774504 >> ?-? 3.633 1.071 31752712 >> ?-? 3.635 1.417 41300792 >> ?-? 3.649 7.355 20665970 >> ?-? 3.650 1.697 47273648 >> ?-? 3.655 6.843 13390220 >> R12HA-HN 3.656 7.500 13304882 >> ?-? 3.757 2.771 8937852 >> R4HA-HN 3.758 7.762 21790774 >> ?-? 3.758 1.408 18398838 >> ?-W7HE1 3.759 9.635 3571277 >> R4HA-W7HB2 3.759 3.285 14940100 >> ?-W7HD1 3.761 7.041 5.58e+08 ga 39876096 >> R4HA-W7HB2 3.762 3.377 11753776 >> ?-W7HE3 3.762 7.422 2.73e+08 ga 14575342 >> R8HA-W11HN 3.765 8.309 6.24e+07 ga 3034621 >> R4HA-R5HN 3.765 7.823 30163596 >> ?-? 3.765 1.251 16541772 >> R4HA-W7HN 3.766 8.105 1.38e+08 ga 5190818 >> ?-? 3.766 1.560 32177746 >> ?-? 3.767 7.337 18372712 >> ?-? 3.768 6.843 15263131 >> R8HA-HN 3.770 7.807 36894512 >> ?-? 3.775 1.664 30938780 >> ?-? 3.776 1.708 69670088 >> ?-? 3.790 1.293 21107650 >> R9HA-HN 3.829 7.554 35554320 >> ?-? 3.894 1.651 75629608 >> ?-? 3.896 1.704 88275232 >> R5HA-W6HN 3.901 7.700 3.67e+08 ga 17948246 >> ?-? 3.901 1.404 27011496 >> ?-? 3.901 2.838 11205786 >> ?-? 3.903 1.374 22630832 >> R5HA-HN 3.904 7.823 44752988 >> R13HA-HN 3.918 7.359 38216676 >> R1HA-HN 3.931 8.399 5.82e+08 ga 50442356 >> R1HA%-? 3.934 2.196 2.02e+08 ga 8574915 >> R1HA-R2HN 3.938 8.490 54427764 >> R1HA-W3HE1 3.938 10.479 4006068 >> ?-? 3.940 1.581 89312104 >> R1HA-R4HN 3.942 7.757 7026890 >> ?-? 3.952 1.688 52701604 >> ?-? 3.953 1.496 54474304 >> ?-? 3.962 1.594 89903016 >> R16HA-HN 3.966 7.539 31672122 >> ?-? 3.967 6.971 8989177 >> ?-? 3.972 7.107 9876891 >> ?-? 3.978 1.507 51014924 >> ?-W3HD1 3.979 7.071 7572786 >> ?-? 3.991 1.268 18733998 >> R2HA-W3HN 3.995 7.627 6.23e+08 ga 32398716 >> R2HA-HN 4.000 8.490 37184736 >> W11HA-HD1 4.070 6.846 18321642 >> W11HA-R12HN 4.071 7.500 6894814 >> ?-? 4.073 2.772 26800914 >> W11HA-HE3 4.075 7.355 65292072 >> W11HA-HN 4.079 8.313 2.50e+08 ga 8532818 >> W10HA-HE3 4.111 7.197 31733960 >> W10HA-HE1 4.115 9.366 1780113 >> ?-? 4.117 1.652 12837478 >> W10HA-HN 4.119 7.805 27018252 >> ?-? 4.119 2.828 31085626 >> ?-? 4.120 1.705 16940848 >> W10HA-HD1 4.126 6.620 21391056 >> W14HA-HE1 4.127 10.012 3228913 >> W14HA-HB2 4.135 2.902 25249906 >> W14HA-HE3 4.144 7.128 25175320 >> W14HA-R15HN 4.148 7.723 32597540 >> W14HA-HB1 4.148 2.669 29724558 >> W14HA-HN 4.153 7.832 29367462 >> W14HA-HD1 4.153 6.816 40150884 >> ?-W10HE1 4.238 9.369 2235431 >> W6HA-W7HB2 4.238 3.376 29488218 >> W7HA-HD1 4.238 7.041 2.06e+08 ga 12644897 >> W7HA-HE3 4.239 7.421 39776188 >> ?-? 4.244 7.805 18916568 >> W7HA-HN 4.250 8.102 3.76e+08 ga 17158280 >> W6HA-HE3 4.256 7.339 39302888 >> W6HA-R9HN 4.257 7.549 12497389 >> W6HA-HB% 4.260 3.281 71624920 >> W6HA-HE1 4.262 10.259 4590718 >> W6HA-HD1 4.267 7.157 6.87e+08 ga 53084728 >> W6HA-HN 4.268 7.699 39011324 >> W3HA-HB% 4.440 3.251 66363564 >> W3HA-W6HN 4.442 7.699 1.87e+08 ga 10557126 >> W3HA-W6HE1 4.442 10.263 2868693 >> W3HA-HD1 4.443 7.071 5.03e+08 ga 39942928 >> W3HA-HN 4.444 7.626 5.12e+08 ga 27702004 >> W3HA-HE1 4.444 10.476 3842400 >> W3HA-HE3 4.445 7.337 48063440 >> W3HA-R4HN 4.447 7.759 2.26e+08 ga 10153212 >> ?-? 4.448 7.156 15099713 >> W10HD1-R15HD% 6.616 2.658 13769223 >> W10HD1-HN 6.625 7.807 1.78e+08 ga 8811958 >> W10HD1-HA 6.625 4.121 10451502 >> W10HD1-HE1 6.627 9.371 39654248 >> ?-? 6.627 2.920 16454846 >> ?-? 6.627 2.833 17694564 >> ?-? 6.628 3.000 13913893 >> ?-? 6.630 1.424 4332464 >> W6HZ3-HE1 6.635 10.260 4634632 >> ?-? 6.637 1.706 5901576 >> ?-? 6.638 1.643 4251614 >> ?-? 6.639 3.286 6125736 >> ?-? 6.643 3.262 4730982 >> W3HZ3-HE3 6.646 7.338 158530672 >> ?-? 6.653 1.629 4958573 >> W10HH2-HE1 6.732 9.370 4722208 >> ?-? 6.751 7.014 59126280 >> W10HZ3-HE3 6.778 7.177 100427904 >> W6HH2-HE1 6.778 10.261 3917873 >> W6HH2-HZ2 6.785 7.196 135844656 >> ?-? 6.790 3.253 3456979 >> W7HZ3-HE3 6.793 7.420 106215424 >> ?-? 6.793 3.285 4714533 >> ?-? 6.797 3.035 13044277 >> ?-? 6.798 3.377 3104572 >> W14HD1-R15HN 6.804 7.723 7624383 >> W14HD1-HA 6.811 4.150 11211094 >> W14HD1-HE1 6.812 10.009 83151320 >> W14HD1-HN 6.816 7.830 6486402 >> ?-? 6.818 1.702 4537168 >> W7HZ3-HZ2 6.819 6.934 194549456 >> ?-? 6.819 2.897 11597164 >> ?-? 6.827 2.940 19716606 >> W14HZ3-R15HA 6.828 3.628 6413904 >> W11HD1-HA 6.832 4.067 13243223 >> ?-? 6.835 3.757 10231632 >> ?-? 6.836 2.662 14921211 >> W11HD1-HN 6.838 8.319 2513551 >> W11HZ3-HE3 6.839 7.356 106903360 >> W14HZ3-HE3 6.839 7.129 70599752 >> ?-? 6.841 3.033 14283261 >> ?-? 6.841 2.772 12693971 >> ?-? 6.841 2.670 13263922 >> W11HZ3-R12HA 6.841 3.648 5822958 >> W11HD1-HE1 6.844 9.831 23785116 >> ?-? 6.846 7.014 88012864 >> ?-? 6.846 1.072 8525518 >> W3HH2-HE1 6.848 10.477 5225048 >> W3HH2-HZ2 6.853 7.295 127544744 >> ?-? 6.860 6.626 79825176 >> W14HH2-HZ2 6.921 7.269 77097568 >> W7HZ2-HE1 6.955 9.636 23191014 >> ?-? 6.978 3.970 10322853 >> W10HZ2-HE1 7.011 9.370 14609933 >> ?-? 7.018 6.748 58712584 >> W11HH2-HZ2 7.023 7.341 137557296 >> W7HD1-HE1 7.041 9.633 58674400 >> ?-? 7.041 3.760 24181544 >> W7HD1-HB2 7.046 3.376 12096271 >> ?-? 7.046 1.524 4880677 >> W7HD1-HN 7.047 8.103 1.08e+08 ga 4692278 >> ?-? 7.047 7.804 4990471 >> W7HD1-HB1 7.064 3.277 19665018 >> W3HD1-HE1 7.068 10.477 123264224 >> ?-? 7.070 2.194 1.41e+08 ga 6094904 >> W3HD1-HN 7.071 7.627 4.33e+08 ga 27623084 >> W3HD1-HD1 7.071 7.070 1642825344 >> W3HD1-HB% 7.071 3.252 27369512 >> ?-? 7.074 1.409 6778288 >> ?-? 7.075 1.264 7284621 >> ?-? 7.084 1.277 7678061 >> ?-? 7.090 1.597 8313803 >> ?-? 7.091 1.503 5214114 >> ?-? 7.098 7.537 10518074 >> ?-? 7.106 1.413 6551904 >> ?-? 7.112 3.970 16428903 >> R15HE-HD% 7.117 2.663 19868324 >> ?-? 7.119 1.070 12607370 >> W14HE3-R15HA 7.124 3.627 7077348 >> ?-? 7.125 6.971 434807072 >> W14HE3-HA 7.126 4.152 9994104 >> ?-? 7.132 1.685 5822696 >> ?-? 7.138 2.900 12693621 >> W6HD1-HN 7.153 7.705 2.75e+09 ga 13474417 >> W14HE3-W11HA 7.154 4.067 8840142 >> W6HD1-HE1 7.162 10.261 143518912 >> W6HD1-HA 7.163 4.273 5200912 >> W6HD1-HB% 7.163 3.279 20270418 >> W6HZ2-HE1 7.166 10.264 140469408 >> ?-? 7.170 4.249 6140204 >> ?-? 7.174 2.996 14996098 >> ?-? 7.178 1.705 5869288 >> ?-? 7.193 6.782 175533776 >> W10HE3-W11HA 7.195 4.066 8805734 >> W10HE3-HA 7.196 4.121 10736466 >> ?-? 7.196 1.650 4322966 >> ?-? 7.207 2.957 14028546 >> ?-? 7.208 1.427 4215532 >> ?-? 7.211 2.833 15862611 >> ?-? 7.219 2.935 15352606 >> W14HZ2-HE1 7.263 10.009 25804418 >> W14HZ2-HH2 7.265 6.928 84521344 >> W3HZ2-HE1 7.289 10.477 41772684 >> ?-? 7.297 6.854 167554624 >> ?-? 7.328 6.630 105068728 >> W11HZ2-HH2 7.333 7.016 128111280 >> W3HE3-HB% 7.334 3.249 40314604 >> ?-? 7.336 6.859 152553968 >> W11HZ2-HE1 7.338 9.830 9285733 >> W6HE3-HB% 7.338 3.267 46718256 >> ?-? 7.342 2.661 8883068 >> ?-? 7.343 8.101 5267147 >> W11HE3-HA 7.351 4.067 35483672 >> ?-R9HA 7.355 3.827 3749078 >> ?-? 7.358 2.929 16299864 >> ?-? 7.358 2.772 12345035 >> R13HN-HA 7.359 3.903 40921764 >> ?-? 7.361 1.650 33514374 >> ?-? 7.361 1.425 13901795 >> ?-? 7.361 1.360 9336169 >> ?-? 7.362 7.830 28702240 >> ?-? 7.362 1.569 8165370 >> ?-? 7.363 1.289 4321174 >> W11HE3-R12HA 7.364 3.644 11234593 >> ?-? 7.365 1.702 48755052 >> R13HN-W10HA 7.374 4.120 8038388 >> ?-? 7.382 3.762 6.90e+08 ga 15359472 >> ?-? 7.394 4.240 9342252 >> ?-? 7.397 3.034 14462423 >> W7HE3-HB1 7.404 3.289 20183876 >> W7HE3-HB2 7.408 3.376 14658819 >> ?-? 7.411 8.103 3973868 >> ?-? 7.411 6.794 108290464 >> ?-? 7.424 2.986 13408179 >> ?-? 7.443 3.028 14570559 >> R12HN-HA 7.500 3.656 15208678 >> ?-? 7.501 2.773 9370522 >> R12HN-W11HA 7.504 4.066 12686335 >> R12HN-W11HN 7.505 8.312 7604344 >> ?-? 7.520 7.113 10693166 >> R16HN-R15HA 7.523 3.628 29859492 >> ?-? 7.525 3.901 12802696 >> ?-? 7.527 1.074 5266046 >> ?-? 7.534 7.723 30966838 >> ?-? 7.534 1.660 28438246 >> ?-? 7.539 2.928 26623102 >> ?-? 7.540 1.472 17834486 >> ?-? 7.543 1.609 29104794 >> R16HN-HA 7.545 3.972 36081716 >> R9HN-HA 7.546 3.827 30755572 >> ?-? 7.548 1.710 48193320 >> ?-? 7.549 1.405 12547665 >> W3HN-R4HN 7.551 7.803 45198400 >> ?-? 7.551 1.359 4710330 >> ?-? 7.552 1.498 25845088 >> ?-? 7.554 2.874 17079818 >> ?-? 7.554 2.087 60542768 >> ?-? 7.554 1.287 18883354 >> R9HN-R8HA 7.560 3.759 3.99e+08 ga 19718338 >> ?-? 7.575 1.253 10802940 >> ?-? 7.601 2.199 9.57e+07 ga 3184726 >> W3HN-R4HN 7.619 7.762 17922516 >> W3HN-HE1 7.624 10.478 4111226 >> W3HN-R2HN 7.624 8.489 22283370 >> W3HN-R2HA 7.626 3.996 28483240 >> ?-? 7.629 1.508 10329670 >> W3HN-HD1 7.631 7.071 52305792 >> W3HN-HB% 7.639 3.251 48350588 >> W6HN-HB% 7.695 3.274 56615416 >> ?-? 7.697 7.155 17430908 >> W6HN-R5HN 7.701 7.823 34283268 >> W6HN-W7HN 7.702 8.099 2.54e+08 ga 15086500 >> W6HN-R5HA 7.714 3.897 22633918 >> R4HN-HA 7.714 3.759 30871490 >> R15HN-HA 7.720 3.629 31947080 >> W6HN-HA 7.721 4.256 7790858 >> ?-? 7.723 1.071 27292516 >> ?-? 7.724 1.705 31109636 >> R15HN-W14HA 7.728 4.151 14716869 >> R15HN-R12HA 7.729 3.650 12409595 >> ?-? 7.730 1.412 22290326 >> ?-? 7.730 1.292 33513698 >> ?-? 7.731 1.661 19204652 >> R15HN-W11HA 7.736 4.068 5203905 >> ?-? 7.737 2.897 17806422 >> R4HN-W3HB% 7.738 3.248 30558314 >> ?-? 7.744 2.668 14436984 >> ?-? 7.752 3.998 9917847 >> ?-? 7.758 1.249 11858592 >> ?-? 7.777 1.563 33728352 >> ?-? 7.786 1.404 19129308 >> R8HN-W7HN 7.789 8.103 5.47e+08 ga 13401936 >> ?-? 7.793 3.999 10391345 >> R8HN-HA 7.794 3.759 80211496 >> R4HN-W3HN 7.796 7.626 17013074 >> R8HN-W7HB2 7.796 3.375 13607073 >> R8HN-W7HB1 7.799 3.278 21349516 >> ?-? 7.800 6.621 14658954 >> R8HN-W7HA 7.803 4.237 8206236 >> ?-? 7.803 7.548 51260808 >> ?-? 7.804 2.991 33749404 >> W10HN-R9HA 7.806 3.826 11642056 >> W10HN-W11HN 7.808 8.312 9151236 >> ?-? 7.808 1.707 83242792 >> W10HN-HA 7.809 4.119 16182810 >> ?-? 7.809 1.494 16205454 >> ?-? 7.810 2.828 26688980 >> ?-? 7.813 1.660 54395368 >> ?-? 7.813 1.293 16449621 >> ?-? 7.813 7.038 15005356 >> W14HN-W11HA 7.820 4.066 7966948 >> ?-? 7.820 7.354 37681272 >> W14HN-HA 7.823 4.153 14249080 >> R5HN-HA 7.823 3.897 58962280 >> R5HN-W6HN 7.830 7.699 32911188 >> ?-? 7.830 3.903 52470388 >> W14HN-HB2 7.830 2.897 30667188 >> W14HN-HB1 7.830 2.671 28392972 >> R5HN-R4HA 7.844 3.758 29023572 >> ?-? 8.098 3.282 37349436 >> W7HN-HD1 8.099 7.039 17782552 >> ?-? 8.100 3.761 2.39e+08 ga 11069394 >> W7HN-W6HN 8.100 7.699 30332556 >> W7HN-HB2 8.101 3.377 24838446 >> W7HN-HA 8.101 4.240 6237694 >> ?-? 8.106 7.337 23249040 >> W7HN-R8HN 8.116 7.800 15467108 >> W11HN-HD1 8.303 6.844 6735475 >> W11HN-W10HA 8.309 4.122 3072432 >> ?-? 8.310 2.826 7481015 >> ?-? 8.310 7.199 11611956 >> W11HN-HA 8.313 4.067 16365480 >> ?-? 8.315 2.771 20801578 >> ?-? 8.316 3.757 1.88e+08 ga 8346118 >> ?-? 8.317 2.935 18910604 >> ?-W10HN 8.321 7.805 20167518 >> W11HN-R12HN 8.321 7.500 7133444 >> ?-? 8.324 7.356 6255778 >> R1HN-HN 8.398 8.398 802449408 >> R1HN-? 8.399 2.197 1.88e+09 ga 109068080 >> ?-? 8.399 1.619 28122814 >> ?-? 8.400 1.580 60842488 >> R1HN-HA 8.407 3.929 45468112 >> ?-? 8.410 1.492 18151404 >> ?-? 8.472 1.588 34321248 >> ?-? 8.474 1.239 11598045 >> R2HN-R1HA 8.480 3.929 46044004 >> R2HN-HA 8.486 3.999 31195642 >> ?-? 8.486 1.261 12100674 >> R2HN-W3HN 8.487 7.626 4.02e+08 ga 21180268 >> R2HN-HN 8.488 8.488 403235808 >> ?-? 8.488 1.511 18373504 >> W10HE1-HD1 9.370 6.621 9.48e+08 ga 58464540 >> W10HE1-HZ2 9.371 7.011 5.64e+08 ga 36047016 >> W10HE1-HE1 9.372 9.371 279514656 >> W7HE1-HE1 9.632 9.633 374821120 >> W7HE1-HZ2 9.634 6.941 6.37e+08 ga 45527344 >> W7HE1-HD1 9.635 7.041 1.32e+09 ga 103219280 >> W7HE1-? 9.644 3.762 4799440 >> W11HE1-HD1 9.825 6.843 1.59e+09 ga 89423056 >> W11HE1-HZ2 9.825 7.340 7.78e+08 ga 42229488 >> W11HE1-HE1 9.827 9.830 113959928 >> W14HE1-HE1 10.007 10.009 662767232 >> W14HE1-HD1 10.009 6.812 1.30e+09 ga 128095496 >> W14HE1-HZ2 10.009 7.266 6.20e+08 ga 49112064 >> W6HE1-HE1 10.259 10.261 792328128 >> W6HE1-HD1 10.261 7.157 1.52e+09 ga 161199440 >> W6HE1-HZ2 10.265 7.174 6.70e+08 ga 76458448 >> W3HE1-HE1 10.474 10.477 930975872 >> W3HE1-HD1 10.477 7.071 1.64e+09 ga 154475184 >> ?-? 10.477 1.575 3749828 >> W3HE1-HZ2 10.478 7.292 7.91e+08 ga 65020796 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H 2 . 11160.714 Hz . . . 4.73 . 2 34400 1 >> 2 . . H 1 H 1 . 11160.714 Hz . . . 4.73 . 1 34400 1 >> >> stop_ >> >>save_ >> ; save_