data_34222 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR ensemble of Macrocyclic Peptidomimetic Containing Constrained a,a-dialkylated Amino Acids with Potent and Selective Activity at Human Melanocortin Receptors ; _BMRB_accession_number 34222 _BMRB_flat_file_name bmr34222.str _Entry_type original _Submission_date 2017-12-20 _Accession_date 2017-12-20 _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. . . 3 Grieco P. . . 4 Merlino F. . . 5 Zhou Y. . . 6 Cai M. . . 7 Yousif A. M. . 8 'Di Maro' S. . . 9 Novellino E. . . 10 Hruby V. J. . 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" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-13 update BMRB 'update entry citation' 2018-04-20 original author 'original release' stop_ _Original_release_date 2017-12-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Development of Macrocyclic Peptidomimetics Containing Constrained alpha,alpha-Dialkylated Amino Acids with Potent and Selective Activity at Human Melanocortin Receptors ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29660981 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Merlino Francesco . . 2 Zhou Yang . . 3 Cai Minying . . 4 Carotenuto Alfonso . . 5 Yousif Ali M. . 6 Brancaccio Diego . . 7 'Di Maro' Salvatore . . 8 Zappavigna Silvia . . 9 Limatola Antonio . . 10 Novellino Ettore . . 11 Grieco Paolo . . 12 Hruby Victor J. . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_name_full 'Journal of medicinal chemistry' _Journal_volume 61 _Journal_issue 9 _Journal_ISSN 1520-4804 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4263 _Page_last 4269 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ACP-HIS-DPHE-ARG-TRP-ASP-NH2 _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 870.977 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 7 _Mol_residue_sequence ; XHXRWDX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 5 AC5 2 6 HIS 3 7 DPN 4 8 ARG 5 9 TRP 6 10 ASP 7 11 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DPN _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-PHENYLALANINE _BMRB_code DPN _PDB_code DPN _Standard_residue_derivative . _Molecular_mass 165.189 _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 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HZ HZ 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 OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ HZ ? ? stop_ save_ save_chem_comp_AC5 _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '1-AMINOCYCLOPENTANECARBOXYLIC ACID' _BMRB_code AC5 _PDB_code AC5 _Standard_residue_derivative . _Molecular_mass 129.157 _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 . ? O O O . 0 . ? CA CA C . 0 . ? C C C . 0 . ? CB1 CB1 C . 0 . ? CB2 CB2 C . 0 . ? OXT OXT O . 0 . ? CG1 CG1 C . 0 . ? CG2 CG2 C . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HB11 HB11 H . 0 . ? HB12 HB12 H . 0 . ? HB21 HB21 H . 0 . ? HB22 HB22 H . 0 . ? HXT HXT H . 0 . ? HG11 HG11 H . 0 . ? HG12 HG12 H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 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 HN2 ? ? DOUB O C ? ? SING CA C ? ? SING CA CB1 ? ? SING CA CB2 ? ? SING C OXT ? ? SING CB1 CG1 ? ? SING CB1 HB11 ? ? SING CB1 HB12 ? ? SING CB2 CG2 ? ? SING CB2 HB21 ? ? SING CB2 HB22 ? ? SING OXT HXT ? ? SING CG1 CG2 ? ? SING CG1 HG11 ? ? SING CG1 HG12 ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 . 469008 . . . . 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 micelle _Details '2.0 mM Peptide, 10 % v/v [U-99% 2H] D2O, 0.1 mM TSP, 200 mM [U-100% 2H] DPC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.0 mM 'natural abundance' D2O 10 '% v/v' '[U-99% 2H]' TSP 0.1 mM 'natural abundance' DPC 200 mM '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing 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_1D_1H_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _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_DQF-COSY_4 _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 2 protons ppm 0.00 internal direct . . . 0.25 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 '1D 1H' '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 5 1 AC5 H1 H 8.463 0.000 . 2 5 1 AC5 HB11 H 1.707 0.000 . 3 5 1 AC5 HB21 H 2.127 0.000 . 4 5 1 AC5 HB22 H 1.827 0.000 . 5 5 1 AC5 HG21 H 1.647 0.000 . 6 5 1 AC5 HG22 H 1.532 0.000 . 7 6 2 HIS H H 8.000 0.000 . 8 6 2 HIS HA H 4.988 0.000 . 9 6 2 HIS HB2 H 3.096 0.000 . 10 6 2 HIS HB3 H 3.167 0.000 . 11 6 2 HIS HD2 H 7.268 0.000 . 12 6 2 HIS HE1 H 8.663 0.000 . 13 7 3 DPN H H 9.190 0.000 . 14 7 3 DPN HA H 4.120 0.000 . 15 7 3 DPN HB2 H 3.062 0.000 . 16 7 3 DPN HB3 H 2.960 0.000 . 17 7 3 DPN HD1 H 7.197 0.002 . 18 7 3 DPN HD2 H 7.197 0.002 . 19 7 3 DPN HE1 H 7.291 0.000 . 20 7 3 DPN HE2 H 7.291 0.000 . 21 8 4 ARG H H 6.760 0.000 . 22 8 4 ARG HA H 4.108 0.000 . 23 8 4 ARG HB2 H 0.770 0.001 . 24 8 4 ARG HB3 H 1.270 0.000 . 25 8 4 ARG HG2 H 0.466 0.000 . 26 8 4 ARG HG3 H 0.487 0.000 . 27 8 4 ARG HD2 H 2.760 0.000 . 28 8 4 ARG HD3 H 2.760 0.000 . 29 8 4 ARG HE H 7.297 0.001 . 30 9 5 TRP H H 8.005 0.000 . 31 9 5 TRP HA H 4.707 0.000 . 32 9 5 TRP HB2 H 3.236 0.000 . 33 9 5 TRP HB3 H 3.416 0.000 . 34 9 5 TRP HD1 H 7.282 0.000 . 35 9 5 TRP HE1 H 10.704 0.000 . 36 9 5 TRP HE3 H 7.643 0.000 . 37 9 5 TRP HZ2 H 7.437 0.000 . 38 9 5 TRP HZ3 H 7.014 0.001 . 39 9 5 TRP HH2 H 7.075 0.000 . 40 10 6 ASP H H 7.965 0.000 . 41 10 6 ASP HA H 4.716 0.000 . 42 10 6 ASP HB2 H 2.783 0.000 . 43 10 6 ASP HB3 H 2.783 0.000 . 44 11 7 NH2 HN1 H 7.538 0.000 . 45 11 7 NH2 HN2 H 7.214 0.002 . 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 34222 >> _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 3 >> _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 >> 17 4.716 7.965 1 U 4.457e+04 0.00e+00 - 0 0 106 0 >> 18 4.120 9.190 1 U 2.099e+04 0.00e+00 - 0 29 27 0 >> 24 4.988 7.268 1 U 1.573e+04 0.00e+00 - 0 11 22 0 >> 26 3.062 9.190 1 U 4.083e+04 0.00e+00 - 0 32 27 0 >> 29 4.707 8.005 1 U 4.874e+04 0.00e+00 - 0 83 81 0 >> 34 2.783 7.965 1 U 5.868e+04 0.00e+00 - 0 112 106 0 >> 36 4.120 4.120 1 U 3.319e+05 0.00e+00 - 0 29 29 0 >> 38 3.062 3.062 1 U 3.927e+05 0.00e+00 - 0 32 32 0 >> 40 4.120 3.062 1 U 3.240e+04 0.00e+00 - 0 29 32 0 >> 41 3.062 4.120 1 U 3.645e+04 0.00e+00 - 0 32 29 0 >> 45 3.167 3.167 1 U 6.232e+05 0.00e+00 - 0 14 14 0 >> 46 3.096 3.096 1 U 1.739e+05 0.00e+00 - 0 13 13 0 >> 49 4.988 3.167 1 U 3.086e+04 0.00e+00 - 0 11 14 0 >> 50 4.988 3.096 1 U 3.545e+04 0.00e+00 - 0 11 13 0 >> 51 4.716 4.716 1 U 5.481e+04 0.00e+00 - 0 108 108 0 >> 52 2.783 2.783 1 U 5.668e+05 0.00e+00 - 0 112 112 0 >> 53 4.716 2.783 1 U 8.407e+04 0.00e+00 - 0 108 112 0 >> 54 2.783 4.716 1 U 1.388e+04 0.00e+00 - 0 112 108 0 >> 55 4.988 9.190 1 U 5.936e+04 0.00e+00 - 0 11 27 0 >> 69 1.707 8.000 1 U 1.457e+04 0.00e+00 - 0 124 9 0 >> 71 3.416 8.005 1 U 2.900e+04 0.00e+00 - 0 86 81 0 >> 72 3.236 8.005 1 U 3.774e+04 0.00e+00 - 0 85 81 0 >> 73 3.236 7.282 1 U 4.140e+04 0.00e+00 - 0 0 94 0 >> 74 3.416 7.282 1 U 4.004e+04 0.00e+00 - 0 86 94 0 >> 75 3.416 3.416 1 U 9.744e+04 0.00e+00 - 0 86 86 0 >> 76 3.236 3.236 1 U 1.787e+05 0.00e+00 - 0 85 85 0 >> 79 3.236 7.965 1 U 1.481e+04 0.00e+00 - 0 85 106 0 >> 80 3.416 7.965 1 U 1.394e+04 0.00e+00 - 0 86 106 0 >> 85 9.190 9.190 1 U 1.127e+05 0.00e+00 - 0 27 27 0 >> 92 7.965 7.965 1 U 4.021e+05 0.00e+00 - 0 106 106 0 >> 101 7.437 7.437 1 U 6.705e+05 0.00e+00 - 0 101 101 0 >> 102 7.282 7.282 1 U 1.645e+06 0.00e+00 - 0 94 94 0 >> 103 7.282 10.704 1 U 8.008e+04 0.00e+00 - 0 94 98 0 >> 104 10.704 10.704 1 U 2.640e+05 0.00e+00 - 0 98 98 0 >> 105 10.704 7.282 1 U 1.329e+05 0.00e+00 - 0 98 94 0 >> 107 1.270 7.297 1 U 2.166e+04 0.00e+00 - 0 58 69 0 >> 109 2.760 2.760 1 U 6.687e+05 0.00e+00 - 0 67 67 0 >> 111 0.487 0.487 1 U 9.232e+04 0.00e+00 - 0 62 62 0 >> 112 4.108 4.108 1 U 2.700e+05 0.00e+00 - 0 55 55 0 >> 122 7.965 2.783 1 U 3.831e+04 0.00e+00 - 0 106 112 0 >> 125 4.707 7.282 1 U 6.981e+04 0.00e+00 - 0 83 94 0 >> 130 2.783 8.463 1 U 8.947e+04 0.00e+00 - 0 112 2 0 >> 133 3.096 7.268 1 U 4.871e+04 0.00e+00 - 0 13 22 0 >> 134 3.167 7.268 1 U 4.667e+04 0.00e+00 - 0 14 22 0 >> 137 7.268 7.268 1 U 1.841e+06 0.00e+00 - 0 22 22 0 >> 143 4.716 7.538 1 U 3.172e+04 0.00e+00 - 0 108 128 0 >> 144 7.538 7.538 1 U 2.865e+05 0.00e+00 - 0 128 128 0 >> 145 7.965 7.538 1 U 1.657e+04 0.00e+00 - 0 106 128 0 >> 146 7.538 7.965 1 U 2.548e+04 0.00e+00 - 0 128 106 0 >> 155 4.707 3.416 1 U 3.886e+04 0.00e+00 - 0 83 86 0 >> 157 7.965 3.236 1 U 1.709e+04 0.00e+00 - 0 106 85 0 >> 159 7.282 3.236 1 U 1.886e+04 0.00e+00 - 0 94 85 0 >> 160 8.000 3.096 1 U 2.783e+04 0.00e+00 - 0 9 13 0 >> 161 8.000 3.167 1 U 2.719e+04 0.00e+00 - 0 9 14 0 >> 162 7.268 3.167 1 U 1.877e+04 0.00e+00 - 0 22 14 0 >> 163 7.268 3.096 1 U 1.959e+04 0.00e+00 - 0 22 13 0 >> 172 7.538 2.783 1 U 1.586e+04 0.00e+00 - 0 128 112 0 >> 175 2.783 7.538 1 U 2.333e+04 0.00e+00 - 0 112 128 0 >> 208 4.108 8.005 1 U 4.709e+04 0.00e+00 - 0 55 81 0 >> 209 4.108 6.760 1 U 1.620e+04 0.00e+00 - 0 0 53 0 >> 212 6.760 9.190 1 U 5.367e+03 0.00e+00 - 0 53 27 0 >> 215 8.463 8.463 1 U 2.139e+05 0.00e+00 - 0 2 2 0 >> 223 6.760 8.005 1 U 2.868e+04 0.00e+00 - 0 53 81 0 >> 225 8.005 4.108 1 U 3.168e+04 0.00e+00 - 0 81 55 0 >> 226 1.270 8.005 1 U 9.772e+03 0.00e+00 - 0 58 81 0 >> 230 0.466 0.466 1 U 1.101e+05 0.00e+00 - 0 61 61 0 >> 232 1.270 0.466 1 U 1.506e+04 0.00e+00 - 0 58 61 0 >> 233 1.270 1.270 1 U 1.738e+05 0.00e+00 - 0 58 58 0 >> 235 0.466 1.270 1 U 2.340e+04 0.00e+00 - 0 61 58 0 >> 236 2.760 1.270 1 U 2.487e+04 0.00e+00 - 0 67 58 0 >> 238 2.760 0.466 1 U 3.790e+04 0.00e+00 - 0 67 61 0 >> 239 1.270 2.760 1 U 3.454e+04 0.00e+00 - 0 58 67 0 >> 241 0.466 2.760 1 U 6.563e+04 0.00e+00 - 0 61 67 0 >> 242 0.466 4.108 1 U 3.627e+04 0.00e+00 - 0 61 55 0 >> 244 1.270 4.108 1 U 5.354e+04 0.00e+00 - 0 58 55 0 >> 245 2.760 4.108 1 U 3.104e+04 0.00e+00 - 0 67 55 0 >> 246 4.108 0.466 1 U 2.214e+04 0.00e+00 - 0 55 61 0 >> 248 4.108 1.270 1 U 3.581e+04 0.00e+00 - 0 55 58 0 >> 249 4.108 2.760 1 U 2.977e+04 0.00e+00 - 0 55 67 0 >> 251 2.760 7.297 1 U 9.590e+04 0.00e+00 - 0 67 69 0 >> 255 0.466 6.760 1 U 7.579e+03 0.00e+00 - 0 61 53 0 >> 256 1.270 6.760 1 U 5.793e+03 0.00e+00 - 0 58 53 0 >> 257 6.760 6.760 1 U 2.895e+04 0.00e+00 - 0 53 53 0 >> 260 7.282 3.416 1 U 1.552e+04 0.00e+00 - 0 94 86 0 >> 261 6.760 3.062 1 U 8.817e+03 0.00e+00 - 0 53 32 0 >> 262 7.965 3.416 1 U 1.511e+04 0.00e+00 - 0 106 86 0 >> 263 6.760 2.760 1 U 1.139e+04 0.00e+00 - 0 53 67 0 >> 265 6.760 1.270 1 U 7.215e+03 0.00e+00 - 0 53 58 0 >> 268 0.466 7.297 1 U 5.065e+04 0.00e+00 - 0 61 69 0 >> 269 4.988 8.000 1 U 3.877e+04 0.00e+00 - 0 11 9 0 >> 270 8.000 8.000 1 U 8.267e+05 0.00e+00 - 0 9 9 0 >> 271 7.268 8.000 1 U 3.204e+04 0.00e+00 - 0 0 9 0 >> 274 3.167 8.000 1 U 4.492e+04 0.00e+00 - 0 14 9 0 >> 275 3.096 8.000 1 U 4.158e+04 0.00e+00 - 0 13 9 0 >> 280 9.190 3.167 1 U 1.065e+04 0.00e+00 - 0 27 14 0 >> 284 8.000 9.190 1 U 1.224e+04 0.00e+00 - 0 9 27 0 >> 285 9.190 8.000 1 U 1.452e+04 0.00e+00 - 0 27 9 0 >> 286 7.297 7.297 1 U 4.034e+06 0.00e+00 - 0 69 69 0 >> 287 7.297 2.760 1 U 5.999e+04 0.00e+00 - 0 69 67 0 >> 288 7.297 1.270 1 U 9.636e+03 0.00e+00 - 0 69 58 0 >> 291 4.716 8.463 1 U 3.998e+04 0.00e+00 - 0 108 2 0 >> 292 3.167 9.190 1 U 1.165e+04 0.00e+00 - 0 14 27 0 >> 293 3.096 9.190 1 U 1.195e+04 0.00e+00 - 0 0 27 0 >> 298 3.416 7.643 1 U 4.126e+04 0.00e+00 - 0 86 95 0 >> 299 10.704 7.437 1 U 5.547e+04 0.00e+00 - 0 98 101 0 >> 300 7.437 10.704 1 U 3.354e+04 0.00e+00 - 0 101 98 0 >> 301 7.437 7.075 1 U 1.178e+05 0.00e+00 - 0 101 102 0 >> 302 7.075 7.075 1 U 6.275e+05 0.00e+00 - 0 102 102 0 >> 304 7.643 7.643 1 U 4.211e+05 0.00e+00 - 0 95 95 0 >> 305 7.643 7.014 1 U 8.291e+04 0.00e+00 - 0 95 99 0 >> 306 7.014 7.014 1 U 6.326e+05 0.00e+00 - 0 99 99 0 >> 308 7.075 7.437 1 U 1.447e+05 0.00e+00 - 0 102 101 0 >> 309 7.014 7.643 1 U 1.032e+05 0.00e+00 - 0 99 95 0 >> 310 4.120 7.014 1 U 2.336e+04 0.00e+00 - 0 29 99 0 >> 312 3.236 7.643 1 U 5.225e+04 0.00e+00 - 0 85 95 0 >> 313 1.270 7.643 1 U 4.210e+03 0.00e+00 - 0 58 95 0 >> 314 2.760 7.643 1 U 4.500e+03 0.00e+00 - 0 67 95 0 >> 316 2.760 7.437 1 U 1.038e+04 0.00e+00 - 0 67 101 0 >> 317 2.760 7.075 1 U 5.615e+03 0.00e+00 - 0 67 102 0 >> 318 1.270 7.014 1 U 2.595e+03 0.00e+00 - 0 58 99 0 >> 325 7.437 2.760 1 U 3.777e+03 0.00e+00 - 0 101 67 0 >> 326 7.075 2.760 1 U 1.003e+04 0.00e+00 - 0 102 67 0 >> 327 7.014 2.760 1 U 2.105e+04 0.00e+00 - 0 99 67 0 >> 328 3.236 7.014 1 U 8.931e+03 0.00e+00 - 0 85 99 0 >> 329 7.014 4.120 1 U 1.659e+04 0.00e+00 - 0 99 29 0 >> 332 0.466 7.014 1 U 3.915e+03 0.00e+00 - 0 61 99 0 >> 336 0.466 7.437 1 U 5.407e+03 0.00e+00 - 0 61 101 0 >> 342 4.120 7.643 1 U 3.290e+04 0.00e+00 - 0 29 95 0 >> 343 4.707 7.643 1 U 2.793e+04 0.00e+00 - 0 83 95 0 >> 345 0.466 7.643 1 U 5.255e+03 0.00e+00 - 0 61 95 0 >> 347 0.466 8.005 1 U 8.204e+03 0.00e+00 - 0 61 81 0 >> 357 8.000 8.463 1 U 3.285e+04 0.00e+00 - 0 9 2 0 >> 358 8.463 8.000 1 U 3.471e+04 0.00e+00 - 0 2 9 0 >> 359 7.971 8.463 1 U 8.711e+03 0.00e+00 - 0 0 2 0 >> 360 8.463 7.965 1 U 1.021e+04 0.00e+00 - 0 2 106 0 >> 365 7.297 4.108 1 U 1.798e+04 0.00e+00 - 0 69 55 0 >> 367 4.108 7.965 1 U 1.242e+04 0.00e+00 - 0 55 106 0 >> 368 9.190 3.062 1 U 3.363e+04 0.00e+00 - 0 27 32 0 >> 371 8.463 1.707 1 U 2.673e+04 0.00e+00 - 0 2 124 0 >> 372 8.463 1.647 1 U 3.372e+04 0.00e+00 - 0 2 126 0 >> 377 8.000 1.707 1 U 1.014e+04 0.00e+00 - 0 9 124 0 >> 379 2.760 7.014 1 U 6.427e+03 0.00e+00 - 0 67 99 0 >> 383 4.485 0.400 1 U 7.506e+01 0.00e+00 - 0 0 0 0 >> 384 0.400 4.485 1 U -4.399e+00 0.00e+00 - 0 0 0 0 >> 385 0.400 3.172 1 U 7.899e+02 0.00e+00 - 0 0 0 0 >> 387 3.172 0.400 1 U -2.325e+02 0.00e+00 - 0 0 0 0 >> 392 8.663 8.663 1 U 5.250e+05 0.00e+00 - 0 23 23 0 >> 393 7.268 8.663 1 U 7.943e+03 0.00e+00 - 0 22 23 0 >> 394 8.663 7.268 1 U 3.142e+03 0.00e+00 - 0 23 22 0 >> 405 8.005 8.005 1 U -1.626e+05 0.00e+00 - 0 81 81 0 >> 408 7.215 7.538 1 U 2.206e+05 0.00e+00 - 0 129 128 0 >> 409 7.538 7.215 1 U 1.838e+05 0.00e+00 - 0 128 129 0 >> 423 1.647 8.463 1 U 4.139e+04 0.00e+00 - 0 126 2 0 >> 424 1.532 8.463 1 U 3.131e+04 0.00e+00 - 0 127 2 0 >> 425 8.463 1.532 1 U 1.804e+04 0.00e+00 - 0 2 127 0 >> 426 8.463 2.783 1 U 5.007e+04 0.00e+00 - 0 2 112 0 >> 447 2.783 8.000 1 U 2.410e+04 0.00e+00 - 0 112 9 0 >> 455 9.190 4.120 1 U 1.804e+04 0.00e+00 - 0 27 29 0 >> 459 4.707 3.236 1 U 3.113e+04 0.00e+00 - 0 83 85 0 >> 468 1.707 1.707 1 U 3.249e+05 0.00e+00 - 0 124 124 0 >> 469 1.647 1.647 1 U 9.148e+05 0.00e+00 - 0 126 126 0 >> 470 1.532 1.532 1 U 6.736e+05 0.00e+00 - 0 127 127 0 >> 484 1.647 8.000 1 U 1.348e+04 0.00e+00 - 0 126 9 0 >> 499 7.215 7.215 1 U 1.187e+06 0.00e+00 - 0 129 129 0 >> 502 2.783 7.215 1 U 3.300e+04 0.00e+00 - 0 112 129 0 >> 505 2.127 2.127 1 U 1.766e+05 0.00e+00 - 0 130 130 0 >> 506 1.827 1.827 1 U 3.000e+05 0.00e+00 - 0 131 131 0 >> 510 2.127 7.268 1 U 3.339e+03 0.00e+00 - 0 130 22 0 >> 518 0.770 0.770 1 U 7.250e+05 0.00e+00 - 0 57 57 0 >> 519 1.270 0.770 1 U 6.163e+04 0.00e+00 - 0 58 57 0 >> 520 1.270 0.487 1 U 1.654e+04 0.00e+00 - 0 58 62 0 >> 521 2.760 0.770 1 U 2.121e+04 0.00e+00 - 0 67 57 0 >> 522 4.108 0.772 1 U 2.796e+04 0.00e+00 - 0 55 57 0 >> 523 4.120 2.960 1 U 3.068e+04 0.00e+00 - 0 29 31 0 >> 524 2.960 2.960 1 U 3.435e+05 0.00e+00 - 0 31 31 0 >> 525 2.960 4.120 1 U 3.640e+04 0.00e+00 - 0 31 29 0 >> 526 2.960 9.190 1 U 3.440e+04 0.00e+00 - 0 31 27 0 >> 527 2.960 7.196 1 U 9.116e+04 0.00e+00 - 0 31 132 0 >> 528 3.062 7.196 1 U 8.369e+04 0.00e+00 - 0 32 132 0 >> 529 4.120 7.196 1 U 8.278e+04 0.00e+00 - 0 29 132 0 >> 530 4.120 7.293 1 U 4.165e+04 0.00e+00 - 0 29 0 0 >> 531 2.960 7.291 1 U 4.461e+04 0.00e+00 - 0 31 133 0 >> 532 7.196 7.196 1 U 1.642e+06 0.00e+00 - 0 132 132 0 >> 533 1.707 8.463 1 U 4.018e+04 0.00e+00 - 0 124 2 0 >> 534 1.827 8.463 1 U 5.546e+04 0.00e+00 - 0 131 2 0 >> 535 2.127 8.465 1 U 1.895e+04 0.00e+00 - 0 130 2 0 >> 536 9.190 7.199 1 U 1.832e+04 0.00e+00 - 0 27 132 0 >> 537 7.197 9.190 1 U 1.250e+04 0.00e+00 - 0 132 27 0 >> 539 7.643 8.005 1 U 2.850e+04 0.00e+00 - 0 95 81 0 >> 540 8.005 7.643 1 U 3.200e+04 0.00e+00 - 0 81 95 0 >> 541 0.770 7.299 1 U 1.980e+04 0.00e+00 - 0 57 69 0 >> 542 0.770 8.005 1 U 1.020e+04 0.00e+00 - 0 57 81 0 >> 543 0.466 7.197 1 U 1.870e+04 0.00e+00 - 0 61 132 0 >> 544 0.770 7.200 1 U 8.431e+03 0.00e+00 - 0 57 132 0 >> 545 0.770 7.643 1 U 5.014e+03 0.00e+00 - 0 57 95 0 >> 546 1.270 7.202 1 U 9.995e+03 0.00e+00 - 0 58 132 0 >> 547 2.127 8.000 1 U 1.343e+04 0.00e+00 - 0 130 9 0 >> 548 1.827 8.000 1 U 2.388e+04 0.00e+00 - 0 131 9 0 >> 549 1.532 8.000 1 U 2.005e+04 0.00e+00 - 0 127 9 0 >> 550 4.120 7.076 1 U 1.035e+04 0.00e+00 - 0 29 102 0 >> 551 3.096 7.643 1 U 1.114e+04 0.00e+00 - 0 13 95 0 >> 552 3.062 7.014 1 U 7.783e+03 0.00e+00 - 0 32 99 0 >> 553 3.416 7.016 1 U 5.030e+03 0.00e+00 - 0 86 99 0 >> 554 2.972 7.999 1 U 7.474e+03 0.00e+00 - 0 0 0 0 >> 555 4.988 4.988 1 U 4.773e+03 0.00e+00 - 0 11 11 0 >> 556 4.707 4.707 1 U 3.998e+04 0.00e+00 - 0 83 83 0 >> 557 7.291 7.291 1 U -2.591e+06 0.00e+00 - 0 133 133 0 >> 558 4.716 7.211 1 U 2.610e+04 0.00e+00 - 0 108 129 0 >> 559 4.120 6.761 1 U 1.721e+04 0.00e+00 - 0 29 0 0 >> 561 4.707 7.965 1 U 4.349e+04 0.00e+00 - 0 83 0 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 H . . 16 ppm . . . 4.76 . . 34222 1 >> 2 . . H 1 H . . 16 ppm . . . 4.76 . . 34222 1 >> >> stop_ >> >>save_ >> ; save_