data_34165 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure-Activity Relationships and Biological Characterization of a Novel, Potent and Serum Stable C-X-C chemokine receptor type 4 (CXCR4) Antagonist ; _BMRB_accession_number 34165 _BMRB_flat_file_name bmr34165.str _Entry_type original _Submission_date 2017-07-24 _Accession_date 2017-07-24 _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 Brancaccio D. . . 2 Carotenuto A. . . 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" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-22 update BMRB 'update entry citation' 2017-11-17 original author 'original release' stop_ _Original_release_date 2017-11-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure-Activity Relationships and Biological Characterization of a Novel, Potent and Serum Stable C-X-C chemokine receptor type 4 (CXCR4) Antagonist. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29125295 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Di Maro' S. . . 2 'Di Leva' F. S. . 3 Trotta A. M. . 4 Brancaccio D. . . 5 Portella L. . . 6 Aurilio M. . . 7 Tomassi S. . . 8 Messere A. . . 9 Sementa D. . . 10 Lastoria S. . . 11 Carotenuto A. . . 12 Novellino E. . . 13 Scala S. . . 14 Marinelli L. . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_volume 60 _Journal_issue 23 _Journal_ASTM JMCMAR _Journal_ISSN 1520-4804 _Journal_CSD 0151 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9641 _Page_last 9652 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ACE-ARG-ALA-(D)CYS-ARG-BNA-HIS-PEN _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 999.237 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 8 _Mol_residue_sequence ; XRAXRXHX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 ARG 3 ALA 4 DCY 5 ARG 6 NAL 7 HIS 8 LE1 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_DCY _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-CYSTEINE _BMRB_code DCY _PDB_code DCY _Standard_residue_derivative . _Molecular_mass 121.158 _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 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? SG SG S . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HXT HXT 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 CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB SG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING SG HG ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_NAL _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common BETA-(2-NAPHTHYL)-ALANINE _BMRB_code NAL _PDB_code NAL _Standard_residue_derivative . _Molecular_mass 215.248 _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 . ? C4A C4A C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C8A C8A C . 0 . ? C9 C9 C . 0 . ? CA CA C . 0 . ? C C C . 0 . ? N N N . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H1 H1 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? HA HA H . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HXT HXT 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 C6 C5 ? ? SING C6 C7 ? ? SING C5 C4A ? ? DOUB C7 C8 ? ? DOUB C4A C4 ? ? SING C4A C8A ? ? SING C8 C8A ? ? SING C4 C3 ? ? DOUB C8A C1 ? ? DOUB C3 C2 ? ? SING C1 C2 ? ? SING C2 C9 ? ? SING C9 CA ? ? SING CA N ? ? SING CA C ? ? DOUB C O ? ? SING C OXT ? ? SING C1 H1 ? ? SING C3 H3 ? ? SING C4 H4 ? ? SING C5 H5 ? ? SING C6 H6 ? ? SING C7 H7 ? ? SING C8 H8 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING CA HA ? ? SING N H ? ? SING N H2 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_LE1 _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 3-sulfanyl-L-valine _BMRB_code LE1 _PDB_code LE1 _Standard_residue_derivative . _Molecular_mass 149.211 _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 . ? C C C . 0 . ? CA CA C . 0 . ? N N N . 0 . ? CB CB C . 0 . ? C9 C9 C . 0 . ? C8 C8 C . 0 . ? SG SG S . 0 . ? OXT OXT O . 0 . ? HA HA H . 0 . ? HN HN H . 0 . ? HNA HNA H . 0 . ? H9 H9 H . 0 . ? H9A H9A H . 0 . ? H9B H9B H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H8B H8B H . 0 . ? HSG HSG H . 0 . ? HXT HXT 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 OXT ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? SING N CA ? ? SING N HN ? ? SING N HNA ? ? SING CB C9 ? ? SING CB C8 ? ? SING C9 H9 ? ? SING C9 H9A ? ? SING C9 H9B ? ? SING C8 H8 ? ? SING C8 H8A ? ? SING C8 H8B ? ? SING SG CB ? ? SING SG HSG ? ? SING OXT HXT ? ? 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 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2 mM NA Peptide, 200 mM [U-99% 2H] SDS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' SDS 200 mM '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name DYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure calculation' 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 VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 . mM pH 5.5 . pH pressure 1 . atm temperature 298 . 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 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 1.00 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_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' 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 1 ACE H1 H 2.218 0.000 . 2 1 1 ACE H2 H 2.218 0.000 . 3 1 1 ACE H3 H 2.218 0.000 . 4 2 2 ARG H H 8.119 0.000 . 5 2 2 ARG HA H 4.157 0.000 . 6 2 2 ARG HB2 H 1.852 0.000 . 7 2 2 ARG HB3 H 1.852 0.000 . 8 2 2 ARG HG2 H 1.728 0.000 . 9 2 2 ARG HG3 H 1.728 0.000 . 10 2 2 ARG HD2 H 3.219 0.000 . 11 2 2 ARG HD3 H 3.219 0.000 . 12 2 2 ARG HE H 7.145 0.001 . 13 3 3 ALA H H 8.440 0.000 . 14 3 3 ALA HA H 4.376 0.000 . 15 3 3 ALA HB H 1.477 0.001 . 16 4 4 DCY H H 7.852 0.000 . 17 4 4 DCY HA H 4.350 0.000 . 18 4 4 DCY HB2 H 3.168 0.000 . 19 4 4 DCY HB3 H 3.286 0.000 . 20 5 5 ARG H H 8.096 0.000 . 21 5 5 ARG HA H 4.181 0.000 . 22 5 5 ARG HB2 H 0.959 0.000 . 23 5 5 ARG HB3 H 1.137 0.000 . 24 5 5 ARG HG2 H 0.679 0.000 . 25 5 5 ARG HG3 H 0.851 0.000 . 26 5 5 ARG HD2 H 2.352 0.000 . 27 5 5 ARG HD3 H 2.565 0.002 . 28 5 5 ARG HE H 6.663 0.000 . 29 6 6 NAL H H 8.240 0.000 . 30 6 6 NAL H1 H 7.745 0.000 . 31 6 6 NAL H3 H 7.441 0.001 . 32 6 6 NAL H4 H 7.797 0.000 . 33 6 6 NAL H5 H 7.377 0.000 . 34 6 6 NAL H6 H 7.714 0.001 . 35 6 6 NAL H91 H 3.084 0.001 . 36 6 6 NAL H92 H 3.255 0.000 . 37 6 6 NAL HA H 4.919 0.003 . 38 7 7 HIS H H 8.560 0.002 . 39 7 7 HIS HA H 4.561 0.002 . 40 7 7 HIS HB2 H 2.940 0.000 . 41 7 7 HIS HB3 H 3.422 0.000 . 42 7 7 HIS HD2 H 7.183 0.000 . 43 7 7 HIS HE1 H 8.489 0.001 . 44 8 8 LE1 H9 H 1.137 0.001 . 45 8 8 LE1 H9A H 1.137 0.001 . 46 8 8 LE1 H9B H 1.137 0.001 . 47 8 8 LE1 HA H 4.337 0.003 . 48 8 8 LE1 HN H 7.743 0.001 . 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 HN 2 H H-aliphatic 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 34165 >> _Spectral_peak_list.ID 1 >> _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 2 >> _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 >>; >># Number of dimensions 2 >># INAME 1 H1y >># INAME 2 H1x >> 11 1.137 6.663 1 U 1.989e+03 0.00e+00 - 0 60 71 0 >> 23 4.376 8.440 1 U 9.613e+03 0.00e+00 - 0 38 36 0 >> 24 1.477 8.440 1 U 1.666e+04 0.00e+00 - 0 39 36 0 >> 26 4.157 8.119 1 U 8.609e+03 0.00e+00 - 0 10 8 0 >> 27 2.218 8.119 1 U 1.763e+04 0.00e+00 - 0 5 8 0 >> 28 1.852 8.119 1 U 1.695e+04 0.00e+00 - 0 14 8 0 >> 29 1.728 8.119 1 U 1.113e+04 0.00e+00 - 0 18 8 0 >> 30 4.157 8.440 1 U 1.009e+04 0.00e+00 - 0 10 36 0 >> 31 1.852 8.440 1 U 5.689e+03 0.00e+00 - 0 14 36 0 >> 32 1.728 8.440 1 U 2.364e+03 0.00e+00 - 0 18 36 0 >> 33 4.351 7.852 1 U 1.136e+04 0.00e+00 - 0 0 46 0 >> 34 3.286 7.852 1 U 1.369e+04 0.00e+00 - 0 51 46 0 >> 35 3.168 7.852 1 U 7.032e+03 0.00e+00 - 0 50 46 0 >> 36 1.480 7.852 1 U 6.942e+03 0.00e+00 - 0 39 46 0 >> 37 4.181 8.096 1 U 4.570e+03 0.00e+00 - 0 57 55 0 >> 38 1.137 8.096 1 U 7.420e+03 0.00e+00 - 0 60 55 0 >> 39 0.959 8.096 1 U 5.510e+03 0.00e+00 - 0 59 55 0 >> 40 0.851 8.096 1 U 2.632e+03 0.00e+00 - 0 64 55 0 >> 41 0.959 6.663 1 U 2.083e+03 0.00e+00 - 0 59 71 0 >> 43 0.851 6.663 1 U 3.970e+03 0.00e+00 - 0 64 71 0 >> 44 2.352 6.663 1 U 7.454e+03 0.00e+00 - 0 67 71 0 >> 45 2.564 6.663 1 U 7.204e+03 0.00e+00 - 0 68 71 0 >> 46 1.728 7.146 1 U 9.317e+03 0.00e+00 - 0 18 24 0 >> 47 1.852 7.146 1 U 6.002e+03 0.00e+00 - 0 14 24 0 >> 48 3.219 7.146 1 U 1.274e+04 0.00e+00 - 0 22 24 0 >> 52 4.920 8.240 1 U 4.957e+03 0.00e+00 - 0 85 83 0 >> 53 3.255 8.240 1 U 4.500e+03 0.00e+00 - 0 88 83 0 >> 54 3.083 8.240 1 U 7.147e+03 0.00e+00 - 0 87 83 0 >> 56 1.137 8.240 1 U 4.466e+03 0.00e+00 - 0 60 83 0 >> 57 0.959 8.240 1 U 3.989e+03 0.00e+00 - 0 59 83 0 >> 58 1.477 8.096 1 U 3.915e+03 0.00e+00 - 0 39 55 0 >> 59 1.477 7.745 1 U 3.877e+03 0.00e+00 - 0 39 106 0 >> 60 2.218 8.440 1 U 1.449e+03 0.00e+00 - 0 5 36 0 >> 62 4.376 7.855 1 U 4.760e+03 0.00e+00 - 0 38 0 0 >> 63 4.350 8.096 1 U 3.451e+03 0.00e+00 - 0 48 55 0 >> 64 4.181 8.240 1 U 4.244e+03 0.00e+00 - 0 57 83 0 >> 65 4.922 8.560 1 U 9.715e+03 0.00e+00 - 0 85 109 0 >> 66 4.562 8.560 1 U 1.168e+04 0.00e+00 - 0 111 109 0 >> 67 4.562 7.742 1 U 1.886e+04 0.00e+00 - 0 111 0 0 >> 68 4.339 7.742 1 U 6.733e+03 0.00e+00 - 0 129 127 0 >> 69 1.852 7.852 1 U 1.431e+03 0.00e+00 - 0 14 46 0 >> 70 3.286 8.096 1 U 2.239e+03 0.00e+00 - 0 51 55 0 >> 71 3.168 8.096 1 U 2.055e+03 0.00e+00 - 0 50 55 0 >> 72 4.340 8.560 1 U 2.358e+03 0.00e+00 - 0 0 109 0 >> 73 3.255 8.561 1 U 5.488e+03 0.00e+00 - 0 88 109 0 >> 74 3.083 8.561 1 U 7.215e+03 0.00e+00 - 0 87 109 0 >> 75 3.422 8.561 1 U 4.187e+03 0.00e+00 - 0 114 109 0 >> 76 2.940 8.561 1 U 4.898e+03 0.00e+00 - 0 113 109 0 >> 77 3.255 7.745 1 U 1.163e+04 0.00e+00 - 0 88 106 0 >> 78 3.083 7.745 1 U 1.904e+04 0.00e+00 - 0 87 106 0 >> 79 2.940 7.742 1 U 2.603e+03 0.00e+00 - 0 113 127 0 >> 80 3.422 7.742 1 U 1.960e+03 0.00e+00 - 0 114 127 0 >> 81 1.852 7.744 1 U 1.248e+03 0.00e+00 - 0 14 106 0 >> 83 0.959 7.743 1 U 3.254e+03 0.00e+00 - 0 59 0 0 >> 84 4.920 7.742 1 U 7.340e+03 0.00e+00 - 0 85 0 0 >> 85 3.083 8.096 1 U 2.088e+03 0.00e+00 - 0 0 0 0 >> 86 3.219 8.119 1 U 1.801e+03 0.00e+00 - 0 22 8 0 >> 87 3.083 7.440 1 U 7.011e+03 0.00e+00 - 0 87 100 0 >> 88 3.255 7.440 1 U 8.227e+03 0.00e+00 - 0 88 100 0 >> 89 4.920 7.440 1 U 1.292e+04 0.00e+00 - 0 85 100 0 >> 90 4.562 7.183 1 U 6.364e+03 0.00e+00 - 0 111 122 0 >> 91 3.422 7.183 1 U 3.331e+03 0.00e+00 - 0 114 122 0 >> 92 2.940 7.183 1 U 2.873e+03 0.00e+00 - 0 113 122 0 >> 93 8.557 8.560 1 U 1.543e+05 0.00e+00 - 0 109 109 0 >> 95 8.240 8.240 1 U 1.271e+05 0.00e+00 - 0 83 83 0 >> 96 8.240 8.561 1 U 4.369e+03 0.00e+00 - 0 83 109 0 >> 97 8.096 8.096 1 U 2.487e+05 0.00e+00 - 0 55 55 0 >> 98 8.096 8.240 1 U 1.495e+04 0.00e+00 - 0 55 83 0 >> 100 8.096 8.561 1 U 8.221e+02 0.00e+00 - 0 55 109 0 >> 101 7.852 7.852 1 U 1.443e+05 0.00e+00 - 0 46 46 0 >> 102 7.852 8.096 1 U 7.146e+03 0.00e+00 - 0 46 55 0 >> 103 7.852 8.440 1 U 1.171e+04 0.00e+00 - 0 46 36 0 >> 104 7.744 7.742 1 U 2.218e+05 0.00e+00 - 0 127 127 0 >> 105 7.744 8.096 1 U 1.643e+03 0.00e+00 - 0 0 55 0 >> 106 7.745 8.240 1 U 4.471e+03 0.00e+00 - 0 106 83 0 >> 107 7.744 8.560 1 U 6.219e+03 0.00e+00 - 0 127 109 0 >> 108 7.440 7.440 1 U 2.771e+05 0.00e+00 - 0 100 100 0 >> 109 7.183 7.183 1 U 3.435e+05 0.00e+00 - 0 122 122 0 >> 110 7.143 7.146 1 U 3.347e+05 0.00e+00 - 0 24 24 0 >> 111 6.663 6.663 1 U 2.021e+05 0.00e+00 - 0 71 71 0 >> 112 8.119 8.119 1 U 2.331e+05 0.00e+00 - 0 8 8 0 >> 113 4.920 7.801 1 U 1.561e+03 0.00e+00 - 0 85 0 0 >> 115 3.255 7.801 1 U 1.207e+03 0.00e+00 - 0 88 0 0 >> 116 1.137 8.562 1 U 1.302e+03 0.00e+00 - 0 0 109 0 >> 117 4.920 4.917 1 U 1.754e+04 0.00e+00 - 0 85 85 0 >> 118 4.562 4.558 1 U 9.590e+03 0.00e+00 - 0 111 111 0 >> 119 4.376 4.376 1 U 1.141e+05 0.00e+00 - 0 38 38 0 >> 120 4.350 4.350 1 U 3.987e+05 0.00e+00 - 0 48 48 0 >> 121 4.181 4.181 1 U 1.891e+05 0.00e+00 - 0 57 57 0 >> 122 4.157 4.157 1 U 2.531e+05 0.00e+00 - 0 10 10 0 >> 123 3.422 3.422 1 U 8.098e+04 0.00e+00 - 0 114 114 0 >> 124 4.339 4.331 1 U 6.374e+04 0.00e+00 - 0 129 129 0 >> 125 3.255 3.255 1 U 1.272e+05 0.00e+00 - 0 88 88 0 >> 126 3.286 3.286 1 U 1.080e+05 0.00e+00 - 0 51 51 0 >> 127 3.219 3.219 1 U 2.913e+05 0.00e+00 - 0 22 22 0 >> 128 3.168 3.168 1 U 2.574e+05 0.00e+00 - 0 50 50 0 >> 129 3.083 3.083 1 U 9.114e+04 0.00e+00 - 0 87 87 0 >> 130 2.940 2.940 1 U 8.188e+04 0.00e+00 - 0 113 113 0 >> 131 2.352 2.352 1 U 9.538e+04 0.00e+00 - 0 67 67 0 >> 132 2.218 2.218 1 U 8.587e+05 0.00e+00 - 0 5 5 0 >> 133 1.852 1.852 1 U 2.095e+05 0.00e+00 - 0 14 14 0 >> 134 1.728 1.728 1 U 2.734e+05 0.00e+00 - 0 18 18 0 >> 135 1.477 1.475 1 U 1.522e+06 0.00e+00 - 0 39 39 0 >> 136 1.137 1.137 1 U 1.425e+06 0.00e+00 - 0 60 60 0 >> 137 0.959 0.959 1 U 6.272e+04 0.00e+00 - 0 59 59 0 >> 138 0.851 0.851 1 U 8.471e+04 0.00e+00 - 0 64 64 0 >> 139 4.920 3.255 1 U 8.567e+03 0.00e+00 - 0 85 88 0 >> 140 4.920 3.086 1 U 7.022e+03 0.00e+00 - 0 85 87 0 >> 141 4.562 3.422 1 U 3.875e+03 0.00e+00 - 0 111 114 0 >> 142 4.562 3.255 1 U 6.462e+02 0.00e+00 - 0 111 88 0 >> 143 4.562 3.086 1 U 7.105e+02 0.00e+00 - 0 111 87 0 >> 144 4.562 2.940 1 U 4.937e+03 0.00e+00 - 0 111 113 0 >> 145 4.157 3.219 1 U 2.728e+03 0.00e+00 - 0 10 22 0 >> 146 4.350 3.286 1 U 1.265e+04 0.00e+00 - 0 48 51 0 >> 147 4.350 3.168 1 U 1.361e+04 0.00e+00 - 0 48 50 0 >> 148 3.168 4.350 1 U 2.169e+04 0.00e+00 - 0 50 48 0 >> 149 3.286 4.350 1 U 2.011e+04 0.00e+00 - 0 51 48 0 >> 150 2.884 4.331 1 U 9.549e+02 0.00e+00 - 0 0 0 0 >> 151 3.422 4.558 1 U 9.336e+02 0.00e+00 - 0 114 111 0 >> 152 3.219 4.157 1 U 5.174e+03 0.00e+00 - 0 22 10 0 >> 153 2.940 3.422 1 U 3.045e+04 0.00e+00 - 0 113 114 0 >> 154 2.218 4.157 1 U 1.386e+03 0.00e+00 - 0 5 10 0 >> 155 2.218 4.350 1 U 1.732e+03 0.00e+00 - 0 5 48 0 >> 156 3.219 1.852 1 U 1.056e+04 0.00e+00 - 0 22 14 0 >> 157 2.564 4.181 1 U 3.676e+03 0.00e+00 - 0 68 57 0 >> 158 2.564 2.563 1 U 8.368e+04 0.00e+00 - 0 68 68 0 >> 159 4.181 2.563 1 U 2.233e+03 0.00e+00 - 0 57 68 0 >> 160 3.255 4.915 1 U 1.912e+03 0.00e+00 - 0 88 85 0 >> 161 3.083 4.911 1 U 1.390e+03 0.00e+00 - 0 87 85 0 >> 162 1.852 4.157 1 U 2.124e+04 0.00e+00 - 0 14 10 0 >> 163 1.852 3.219 1 U 8.487e+03 0.00e+00 - 0 14 22 0 >> 164 1.728 4.157 1 U 9.862e+03 0.00e+00 - 0 18 10 0 >> 165 1.728 3.219 1 U 1.632e+04 0.00e+00 - 0 18 22 0 >> 166 1.477 4.376 1 U 8.181e+03 0.00e+00 - 0 39 38 0 >> 167 1.477 4.157 1 U 1.652e+03 0.00e+00 - 0 39 10 0 >> 168 1.137 4.181 1 U 8.931e+03 0.00e+00 - 0 60 57 0 >> 169 0.959 4.181 1 U 1.025e+04 0.00e+00 - 0 59 57 0 >> 170 0.851 4.181 1 U 4.613e+03 0.00e+00 - 0 64 57 0 >> 171 1.477 2.566 1 U 4.613e+02 0.00e+00 - 0 39 68 0 >> 172 1.137 2.568 1 U 1.539e+03 0.00e+00 - 0 60 68 0 >> 173 0.959 2.568 1 U 1.343e+03 0.00e+00 - 0 59 68 0 >> 174 0.851 2.568 1 U 2.639e+03 0.00e+00 - 0 64 68 0 >> 175 8.557 8.240 1 U 4.176e+03 0.00e+00 - 0 109 83 0 >> 176 8.557 7.745 1 U 6.621e+03 0.00e+00 - 0 109 127 0 >> 177 8.557 7.440 1 U 1.406e+03 0.00e+00 - 0 109 100 0 >> 178 8.557 7.183 1 U 2.374e+03 0.00e+00 - 0 109 122 0 >> 179 8.440 8.119 1 U 6.556e+03 0.00e+00 - 0 36 8 0 >> 180 8.440 7.852 1 U 1.215e+04 0.00e+00 - 0 36 46 0 >> 181 8.240 8.096 1 U 1.203e+04 0.00e+00 - 0 83 55 0 >> 182 8.240 7.745 1 U 7.147e+03 0.00e+00 - 0 83 106 0 >> 183 8.240 7.440 1 U 1.634e+03 0.00e+00 - 0 83 100 0 >> 184 8.096 7.852 1 U 8.602e+03 0.00e+00 - 0 55 46 0 >> 185 8.096 7.742 1 U 2.648e+03 0.00e+00 - 0 55 0 0 >> 186 7.440 8.096 1 U 6.042e+02 0.00e+00 - 0 100 55 0 >> 187 7.440 8.240 1 U 1.372e+03 0.00e+00 - 0 100 83 0 >> 188 7.440 8.561 1 U 1.308e+03 0.00e+00 - 0 100 109 0 >> 189 7.183 8.563 1 U 1.002e+03 0.00e+00 - 0 122 109 0 >> 190 2.565 0.851 1 U 2.539e+03 0.00e+00 - 0 68 64 0 >> 191 3.219 1.728 1 U 1.573e+04 0.00e+00 - 0 22 18 0 >> 192 3.157 1.475 1 U 1.009e+04 0.00e+00 - 0 0 39 0 >> 193 3.277 1.475 1 U 5.768e+03 0.00e+00 - 0 0 39 0 >> 194 4.157 1.852 1 U 1.273e+04 0.00e+00 - 0 10 14 0 >> 195 4.157 1.728 1 U 6.990e+03 0.00e+00 - 0 10 18 0 >> 196 2.569 0.959 1 U 2.370e+03 0.00e+00 - 0 68 59 0 >> 197 4.181 0.959 1 U 6.123e+03 0.00e+00 - 0 57 59 0 >> 200 8.557 4.331 1 U 2.057e+03 0.00e+00 - 0 109 0 0 >> 201 8.440 4.376 1 U 5.616e+03 0.00e+00 - 0 36 38 0 >> 202 8.240 4.189 1 U 3.773e+03 0.00e+00 - 0 83 0 0 >> 203 8.119 4.153 1 U 8.147e+03 0.00e+00 - 0 8 0 0 >> 204 8.096 4.351 1 U 3.790e+03 0.00e+00 - 0 55 0 0 >> 205 7.852 4.350 1 U 9.674e+03 0.00e+00 - 0 46 48 0 >> 206 7.744 4.333 1 U 5.598e+03 0.00e+00 - 0 127 0 0 >> 207 6.663 4.189 1 U 7.658e+02 0.00e+00 - 0 71 0 0 >> 208 0.679 6.663 1 U 4.256e+03 0.00e+00 - 0 63 71 0 >> 209 0.679 8.096 1 U 1.543e+03 0.00e+00 - 0 63 55 0 >> 210 2.352 0.959 1 U 1.989e+03 0.00e+00 - 0 67 59 0 >> 211 2.352 0.851 1 U 3.118e+03 0.00e+00 - 0 67 64 0 >> 212 0.679 0.679 1 U 6.863e+04 0.00e+00 - 0 63 63 0 >> 213 2.565 0.679 1 U 2.242e+03 0.00e+00 - 0 68 63 0 >> 214 0.959 2.352 1 U 1.689e+03 0.00e+00 - 0 59 67 0 >> 215 1.137 2.352 1 U 1.787e+03 0.00e+00 - 0 60 67 0 >> 216 0.679 4.181 1 U 4.693e+03 0.00e+00 - 0 63 57 0 >> 217 2.352 4.181 1 U 1.887e+03 0.00e+00 - 0 67 57 0 >> 218 0.679 2.568 1 U 1.581e+03 0.00e+00 - 0 63 68 0 >> 219 0.679 2.352 1 U 3.989e+03 0.00e+00 - 0 63 67 0 >> 220 0.851 2.352 1 U 4.067e+03 0.00e+00 - 0 64 67 0 >> 221 4.181 2.352 1 U 1.352e+03 0.00e+00 - 0 57 67 0 >> 222 4.181 1.137 1 U 5.448e+03 0.00e+00 - 0 57 60 0 >> 224 2.352 0.679 1 U 3.230e+03 0.00e+00 - 0 67 63 0 >> 225 4.181 0.679 1 U 2.616e+03 0.00e+00 - 0 57 63 0 >> 226 4.181 0.851 1 U 3.439e+03 0.00e+00 - 0 57 64 0 >> 230 4.157 7.852 1 U 1.362e+03 0.00e+00 - 0 10 46 0 >> 231 2.218 7.183 1 U 5.480e+02 0.00e+00 - 0 5 122 0 >> 232 2.218 7.750 1 U 5.886e+02 0.00e+00 - 0 5 0 0 >> 233 2.218 7.852 1 U 8.995e+02 0.00e+00 - 0 5 46 0 >> 234 1.477 7.441 1 U 3.309e+02 0.00e+00 - 0 39 0 0 >> 235 8.488 7.183 1 U 4.497e+02 0.00e+00 - 0 123 122 0 >> 236 8.488 8.490 1 U 3.466e+05 0.00e+00 - 0 123 123 0 >> 237 7.183 8.490 1 U 3.902e+02 0.00e+00 - 0 122 123 0 >> 238 4.376 1.481 1 U 3.059e+04 0.00e+00 - 0 38 39 0 >> 239 4.339 1.136 1 U 6.629e+03 0.00e+00 - 0 129 131 0 >> 240 4.562 1.136 1 U 3.387e+03 0.00e+00 - 0 111 0 0 >> 241 4.920 1.136 1 U 1.394e+03 0.00e+00 - 0 85 0 0 >> 242 7.745 7.745 1 U 3.362e+05 0.00e+00 - 0 106 106 0 >> 243 7.797 7.440 1 U 2.497e+04 0.00e+00 - 0 101 100 0 >> 244 7.797 7.797 1 U 6.035e+05 0.00e+00 - 0 101 101 0 >> 245 7.440 7.797 1 U 2.644e+04 0.00e+00 - 0 100 101 0 >> 246 7.797 7.377 1 U 3.346e+04 0.00e+00 - 0 101 102 0 >> 247 7.377 7.377 1 U 5.141e+05 0.00e+00 - 0 102 102 0 >> 248 7.377 7.797 1 U 3.103e+04 0.00e+00 - 0 102 101 0 >> 249 7.714 7.377 1 U 2.469e+04 0.00e+00 - 0 103 102 0 >> 250 7.714 7.713 1 U 2.415e+05 0.00e+00 - 0 103 103 0 >> 251 7.377 7.713 1 U 2.250e+04 0.00e+00 - 0 102 103 0 >> 252 1.138 7.742 1 U 2.468e+04 0.00e+00 - 0 131 127 0 >> 253 1.137 7.797 1 U 1.729e+03 0.00e+00 - 0 60 101 0 >> 254 0.959 7.797 1 U 1.074e+03 0.00e+00 - 0 59 101 0 >> 255 0.851 7.797 1 U 8.566e+02 0.00e+00 - 0 64 101 0 >> 257 0.679 7.797 1 U 9.947e+02 0.00e+00 - 0 63 101 0 >> 258 1.137 7.444 1 U 7.185e+02 0.00e+00 - 0 60 100 0 >> 259 0.959 7.444 1 U 7.929e+02 0.00e+00 - 0 59 100 0 >> 260 6.663 7.797 1 U 1.539e+03 0.00e+00 - 0 71 101 0 >> 261 7.797 6.663 1 U 8.743e+02 0.00e+00 - 0 101 71 0 >> 262 6.663 7.377 1 U 9.051e+02 0.00e+00 - 0 71 102 0 >> 263 7.745 7.183 1 U 1.178e+03 0.00e+00 - 0 106 122 0 >> 264 7.797 8.490 1 U 1.154e+03 0.00e+00 - 0 101 123 0 >> 265 7.377 8.490 1 U 8.532e+02 0.00e+00 - 0 102 123 0 >> 266 7.852 8.240 1 U 1.023e+03 0.00e+00 - 0 46 83 0 >> 267 8.240 7.852 1 U 7.919e+02 0.00e+00 - 0 0 46 0 >> 268 8.096 7.441 1 U 6.703e+02 0.00e+00 - 0 55 100 0 >> 269 1.477 7.716 1 U 1.230e+03 0.00e+00 - 0 39 0 0 >> 270 1.477 6.663 1 U 8.895e+02 0.00e+00 - 0 39 71 0 >> 271 1.477 8.240 1 U 1.036e+03 0.00e+00 - 0 39 83 0 >> 272 2.352 7.377 1 U 1.533e+03 0.00e+00 - 0 67 102 0 >> 273 2.564 7.377 1 U 1.211e+03 0.00e+00 - 0 68 102 0 >> 274 2.564 7.714 1 U 6.783e+02 0.00e+00 - 0 68 103 0 >> 275 2.352 7.716 1 U 8.532e+02 0.00e+00 - 0 67 103 0 >> 277 2.564 7.797 1 U 5.893e+02 0.00e+00 - 0 68 101 0 >> 278 2.352 7.797 1 U 1.083e+03 0.00e+00 - 0 67 101 0 >> 279 4.181 6.665 1 U 9.606e+02 0.00e+00 - 0 57 0 0 >> 280 4.157 7.145 1 U 9.549e+02 0.00e+00 - 0 10 0 0 >> 281 4.181 7.749 1 U 9.719e+02 0.00e+00 - 0 57 0 0 >> 282 4.157 8.567 1 U 7.879e+02 0.00e+00 - 0 10 0 0 >> 283 7.143 8.119 1 U 8.261e+02 0.00e+00 - 0 24 8 0 >> 284 8.119 7.146 1 U 8.412e+02 0.00e+00 - 0 8 24 0 >> 285 1.477 3.167 1 U 9.329e+03 0.00e+00 - 0 39 0 0 >> 286 1.477 3.286 1 U 7.874e+03 0.00e+00 - 0 39 0 0 >> 287 8.440 8.440 1 U 1.900e+05 0.00e+00 - 0 36 36 0 >> 288 8.119 8.440 1 U 6.452e+03 0.00e+00 - 0 8 36 0 >> 289 7.852 4.376 1 U 4.691e+03 0.00e+00 - 0 46 38 0 >> 291 1.852 3.089 1 U 6.392e+02 0.00e+00 - 0 0 0 0 >> 292 1.728 7.745 1 U 4.719e+02 0.00e+00 - 0 18 106 0 >>; >> >> 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 HN . folded 17 ppm . . . 4.76 . . 34165 1 >> 2 . . H 1 H-aliphatic . folded 17 ppm . . . 4.76 . . 34165 1 >> >> stop_ >> >>save_ >> ; save_