data_34319 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Urotensin Peptide Asp-c[Cys-Phe-(N-Me)Trp-Lys-Tyr-Cys]-Val in SDS solution ; _BMRB_accession_number 34319 _BMRB_flat_file_name bmr34319.str _Entry_type original _Submission_date 2018-10-10 _Accession_date 2018-10-10 _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 Merlino F. . . 4 Billard E. . . 5 Yousif A. M. . 6 'Di Maro' S. . . 7 Abate L. . . 8 Bellavita R. . . 9 "D'Emmanuele di Villa Bianca" R. . . 10 Santicioli P. . . 11 Marinelli L. . . 12 Novellino E. . . 13 Hebert T. E. . 14 Lubell W. D. . 15 Chatenet D. . . 16 Grieco P. . . 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" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-31 update BMRB 'update entry citation' 2019-01-11 original author 'original release' stop_ _Original_release_date 2019-01-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Functional Selectivity Revealed by N-Methylation Scanning of Human Urotensin II and Related Peptides ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30615452 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Merlino F. . . 2 Billard E. . . 3 Yousif A. M. . 4 'Di Maro' S. . . 5 Brancaccio D. . . 6 Abate L. . . 7 Carotenuto A. . . 8 Bellavita R. . . 9 "d'Emmanuele di Villa Bianca" R. . . 10 Santicioli P. . . 11 Marinelli L. . . 12 Novellino E. . . 13 Hebert T. . . 14 Lubell W. D. . 15 Chatenet D. . . 16 Grieco P. . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_volume 62 _Journal_issue 3 _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 1455 _Page_last 1467 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Urotensin-2 _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 1078.284 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 8 _Mol_residue_sequence ; DCFXKYCV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 4 ASP 2 5 CYS 3 6 PHE 4 7 E9M 5 8 LYS 6 9 TYR 7 10 CYS 8 11 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_E9M _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-methyl-L-tryptophan _BMRB_code E9M _PDB_code E9M _Standard_residue_derivative . _Molecular_mass 218.252 _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 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE2 CE2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CE3 CE3 C . 0 . ? NE1 NE1 N . 0 . ? CZ3 CZ3 C . 0 . ? CZ2 CZ2 C . 0 . ? CH2 CH2 C . 0 . ? CN2 CN2 C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HD1 HD1 H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HE3 HE3 H . 0 . ? HE1 HE1 H . 0 . ? HZ3 HZ3 H . 0 . ? HZ2 HZ2 H . 0 . ? HH2 HH2 H . 0 . ? HN3 HN3 H . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 C CA ? ? DOUB C O ? ? SING CA N ? ? SING CA CB ? ? SING N CN2 ? ? DOUB CE3 CZ3 ? ? SING CE3 CD2 ? ? SING CB CG ? ? SING CZ3 CH2 ? ? SING CD2 CG ? ? DOUB CD2 CE2 ? ? DOUB CG CD1 ? ? DOUB CH2 CZ2 ? ? SING CE2 CZ2 ? ? SING CE2 NE1 ? ? SING CD1 NE1 ? ? SING C OXT ? ? SING N H ? ? SING CA HA ? ? SING CD1 HD1 ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CE3 HE3 ? ? SING NE1 HE1 ? ? SING CZ3 HZ3 ? ? SING CZ2 HZ2 ? ? SING CH2 HH2 ? ? SING CN2 HN3 ? ? SING CN2 HN1 ? ? SING CN2 HN2 ? ? 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 micelle _Details '2.0 mM 1H peptide, 200 mM [U-99% 2H] SDS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.0 mM 'natural abundance' SDS 200 mM '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _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_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_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' 0.0 . 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 0.0 external 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_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '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 4 1 ASP HA H 4.466 0.002 . 2 4 1 ASP HB2 H 2.833 0.006 . 3 4 1 ASP HB3 H 2.833 0.006 . 4 5 2 CYS H H 8.561 0.001 . 5 5 2 CYS HA H 5.581 0.005 . 6 5 2 CYS HB2 H 2.896 0.004 . 7 5 2 CYS HB3 H 2.983 0.005 . 8 6 3 PHE H H 9.172 0.000 . 9 6 3 PHE HA H 5.114 0.000 . 10 6 3 PHE HB2 H 3.056 0.000 . 11 6 3 PHE HB3 H 3.149 0.002 . 12 6 3 PHE HD1 H 7.263 0.002 . 13 6 3 PHE HD2 H 7.263 0.002 . 14 6 3 PHE HE1 H 7.193 0.000 . 15 6 3 PHE HE2 H 7.193 0.000 . 16 7 4 E9M H1 H 2.914 0.000 . 17 7 4 E9M HA H 4.181 0.001 . 18 7 4 E9M HB2 H 3.748 0.002 . 19 7 4 E9M HB3 H 3.070 0.004 . 20 7 4 E9M HD1 H 7.337 0.000 . 21 7 4 E9M HE1 H 10.248 0.001 . 22 7 4 E9M HE3 H 7.603 0.001 . 23 7 4 E9M 2HN H 2.914 0.000 . 24 7 4 E9M 3HN H 2.914 0.000 . 25 7 4 E9M HZ2 H 7.570 0.003 . 26 7 4 E9M HZ3 H 7.192 0.001 . 27 8 5 LYS H H 6.274 0.003 . 28 8 5 LYS HA H 4.046 0.002 . 29 8 5 LYS HB2 H 0.965 0.001 . 30 8 5 LYS HB3 H 1.161 0.001 . 31 8 5 LYS HG2 H -0.249 0.000 . 32 8 5 LYS HG3 H 0.039 0.002 . 33 8 5 LYS HD2 H 1.029 0.000 . 34 8 5 LYS HD3 H 1.029 0.000 . 35 8 5 LYS HE2 H 2.419 0.004 . 36 8 5 LYS HE3 H 2.511 0.004 . 37 8 5 LYS HZ H 7.249 0.005 . 38 9 6 TYR H H 8.182 0.000 . 39 9 6 TYR HA H 4.788 0.000 . 40 9 6 TYR HB2 H 2.919 0.002 . 41 9 6 TYR HB3 H 3.071 0.002 . 42 9 6 TYR HD1 H 7.135 0.002 . 43 9 6 TYR HD2 H 7.135 0.002 . 44 9 6 TYR HE1 H 6.685 0.001 . 45 9 6 TYR HE2 H 6.685 0.001 . 46 10 7 CYS H H 8.411 0.000 . 47 10 7 CYS HA H 5.357 0.002 . 48 10 7 CYS HB2 H 2.932 0.003 . 49 10 7 CYS HB3 H 2.932 0.003 . 50 11 8 VAL H H 8.391 0.000 . 51 11 8 VAL HA H 4.453 0.004 . 52 11 8 VAL HB H 2.273 0.000 . 53 11 8 VAL HG1 H 1.011 0.004 . 54 11 8 VAL HG2 H 1.011 0.004 . 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 HN 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 34319 >> _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 >>; >># Number of dimensions 2 >># INAME 1 H1 >># INAME 2 H1 >> 2 7.337 10.247 1 U 1.304e+06 1.72e+03 a 0 57 61 0 >> 3 7.567 10.248 1 U 5.907e+05 1.27e+03 a 0 64 61 0 >> 4 10.249 10.248 1 U 1.707e+07 4.00e+03 a 0 61 61 0 >> 5 10.249 7.566 1 U 7.328e+05 9.79e+02 a 0 61 64 0 >> 6 10.245 7.337 1 U 1.600e+06 1.71e+03 a 0 61 57 0 >> 7 7.337 7.337 1 U 2.691e+07 3.69e+04 a 0 57 57 0 >> 9 4.044 6.274 1 U 9.755e+05 1.41e+03 a 0 70 68 0 >> 11 6.274 4.044 1 U 8.147e+05 1.46e+03 a 0 68 70 0 >> 14 1.160 6.274 1 U 6.423e+05 1.99e+03 a 0 73 68 0 >> 15 1.159 1.162 1 U 7.967e+05 1.36e+06 a 0 73 73 0 >> 16 6.274 1.161 1 U 3.584e+05 2.19e+03 a 0 68 73 0 >> 17 0.966 6.274 1 U 7.487e+05 2.17e+03 a 0 72 68 0 >> 18 0.965 0.965 1 U 8.483e+06 2.56e+05 a 0 72 72 0 >> 19 6.274 0.965 1 U 3.814e+05 1.89e+03 a 0 68 72 0 >> 20 1.159 0.964 1 U 5.038e+06 8.77e+03 a 0 73 72 0 >> 21 0.965 1.158 1 U 5.568e+06 4.42e+03 a 0 72 73 0 >> 22 0.038 6.274 1 U 1.079e+06 1.84e+03 a 0 77 68 0 >> 23 -0.249 6.274 1 U 5.514e+05 1.81e+03 a 0 76 68 0 >> 25 -0.249 -0.249 1 U 1.446e+07 2.14e+03 a 0 76 76 0 >> 26 6.274 0.040 1 U 5.917e+05 2.00e+03 a 0 68 77 0 >> 27 6.274 -0.249 1 U 2.783e+05 2.08e+03 a 0 68 76 0 >> 29 0.041 -0.249 1 U 4.258e+06 1.99e+03 a 0 77 76 0 >> 30 -0.249 0.043 1 U 4.374e+06 2.07e+03 a 0 76 77 0 >> 37 5.114 9.172 1 U 4.773e+05 1.63e+03 a 0 23 21 0 >> 38 9.172 9.172 1 U 1.589e+07 3.87e+03 a 0 21 21 0 >> 40 9.172 5.114 1 U 4.463e+05 2.05e+03 a 0 21 23 0 >> 41 5.114 5.114 1 U 1.755e+07 4.34e+03 a 0 23 23 0 >> 42 3.150 9.172 1 U 6.755e+05 3.77e+03 a 0 26 21 0 >> 43 3.151 3.149 1 U 1.708e+07 2.57e+04 a 0 26 26 0 >> 44 9.172 3.148 1 U 6.007e+05 1.89e+03 a 0 21 26 0 >> 45 3.056 9.172 1 U 1.160e+06 5.72e+03 a 0 25 21 0 >> 46 3.056 3.056 1 U 2.842e+07 1.47e+05 a 0 25 25 0 >> 47 9.172 3.056 1 U 6.523e+05 1.98e+03 a 0 21 25 0 >> 48 3.056 3.149 1 U 9.907e+06 5.57e+04 a 0 25 26 0 >> 49 3.151 3.056 1 U 9.088e+06 6.00e+04 a 0 26 25 0 >> 51 5.114 7.263 1 U 6.398e+05 1.35e+03 a 0 23 40 0 >> 52 7.265 7.264 1 U 4.531e+06 9.21e+05 a 0 40 40 0 >> 53 7.263 5.114 1 U 4.323e+05 1.40e+03 a 0 40 23 0 >> 56 3.154 7.263 1 U 1.214e+06 6.93e+03 a 0 26 40 0 >> 57 3.056 7.263 1 U 1.696e+06 6.22e+03 a 0 25 40 0 >> 58 7.266 3.148 1 U 8.393e+05 2.14e+03 a 0 40 26 0 >> 59 7.266 3.056 1 U 1.226e+06 3.41e+03 a 0 40 25 0 >> 60 4.181 7.337 1 U 1.318e+06 1.08e+03 a 0 46 57 0 >> 62 4.181 6.274 1 U 3.140e+05 1.88e+03 a 0 46 68 0 >> 69 3.071 7.337 1 U 3.559e+05 1.52e+03 a 0 48 57 0 >> 70 2.914 7.337 1 U 2.048e+05 1.77e+03 a 0 44 57 0 >> 74 4.181 4.183 1 U 1.756e+07 9.85e+03 a 0 46 46 0 >> 76 3.067 3.067 1 U 1.489e+07 2.22e+05 a 0 48 48 0 >> 77 2.914 2.914 1 U 3.357e+06 2.26e+06 a 0 44 44 0 >> 78 3.067 2.914 1 U 3.259e+06 5.66e+04 a 0 0 44 0 >> 79 2.914 3.067 1 U 8.174e+06 1.57e+04 a 0 0 48 0 >> 80 3.075 6.274 1 U 1.060e+06 1.87e+03 a 0 48 68 0 >> 81 2.914 6.274 1 U 1.162e+05 2.14e+03 a 0 44 68 0 >> 87 4.788 8.182 1 U 5.653e+05 1.70e+03 a 0 96 94 0 >> 88 3.070 8.182 1 U 9.161e+05 2.11e+03 a 0 99 94 0 >> 90 4.788 7.134 1 U 1.321e+06 1.28e+03 a 0 96 114 0 >> 91 3.070 7.134 1 U 1.837e+06 2.12e+03 a 0 99 114 0 >> 92 2.917 7.135 1 U 1.903e+06 1.74e+03 a 0 98 114 0 >> 94 4.788 6.686 1 U 7.103e+04 4.79e+03 a 0 96 113 0 >> 95 2.920 6.686 1 U 1.267e+05 2.02e+03 a 0 98 113 0 >> 96 3.072 6.686 1 U 1.596e+05 2.04e+03 a 0 99 113 0 >> 98 5.356 8.411 1 U 3.486e+05 1.86e+04 a 0 119 117 0 >> 101 4.044 8.182 1 U 4.669e+05 1.64e+03 a 0 70 94 0 >> 102 4.788 8.411 1 U 2.494e+06 1.76e+03 a 0 96 117 0 >> 103 4.455 8.391 1 U 5.313e+05 1.66e+03 a 0 128 126 0 >> 104 1.011 8.391 1 U 1.494e+06 1.57e+03 a 0 141 126 0 >> 105 5.579 8.560 1 U 4.130e+05 1.90e+03 a 0 14 12 0 >> 106 2.985 8.562 1 U 9.388e+05 3.45e+03 a 0 17 12 0 >> 107 2.894 8.560 1 U 4.167e+05 9.97e+03 a 0 16 12 0 >> 108 5.579 9.172 1 U 2.611e+06 1.61e+03 a 0 14 21 0 >> 110 4.464 8.562 1 U 2.076e+06 1.66e+03 a 0 4 12 0 >> 111 2.825 8.562 1 U 1.027e+06 4.69e+03 a 0 8 12 0 >> 113 5.359 9.172 1 U 4.674e+05 1.89e+03 a 0 119 21 0 >> 114 2.273 8.391 1 U 2.514e+05 1.86e+03 a 0 130 126 0 >> 116 2.935 8.411 1 U 2.954e+06 3.14e+03 a 0 123 117 0 >> 118 2.919 8.182 1 U 1.526e+06 2.10e+03 a 0 98 94 0 >> 119 3.070 8.411 1 U 6.788e+05 3.10e+03 a 0 99 117 0 >> 124 2.893 9.172 1 U 1.430e+06 4.02e+03 a 0 16 21 0 >> 125 8.182 8.182 1 U 1.887e+07 3.95e+03 a 0 94 94 0 >> 126 4.788 4.788 1 U 5.466e+05 1.02e+04 a 0 96 96 0 >> 127 6.267 8.182 1 U 8.656e+05 1.61e+03 a 0 68 94 0 >> 128 8.182 9.172 1 U 2.721e+05 1.79e+03 a 0 94 21 0 >> 129 8.560 8.560 1 U 1.826e+07 3.46e+03 a 0 12 12 0 >> 131 8.411 8.411 1 U 1.813e+07 1.03e+05 a 0 117 117 0 >> 132 5.354 5.358 1 U 1.170e+07 2.77e+03 a 0 119 119 0 >> 133 5.356 5.579 1 U 2.671e+06 1.79e+03 a 0 119 14 0 >> 135 8.391 8.391 1 U 3.031e+07 4.42e+04 a 0 126 126 0 >> 136 4.456 4.456 1 U 2.329e+07 1.44e+05 a 0 128 128 0 >> 137 6.277 7.337 1 U 3.848e+05 1.52e+03 a 0 68 57 0 >> 138 7.136 7.135 1 U 4.508e+07 8.07e+04 a 0 114 114 0 >> 140 6.685 6.687 1 U 4.545e+07 1.94e+04 a 0 113 113 0 >> 141 6.274 7.138 1 U 1.958e+05 1.78e+03 a 0 68 114 0 >> 142 6.686 7.135 1 U 4.201e+06 2.48e+03 a 0 113 114 0 >> 146 2.828 2.827 1 U 5.687e+07 3.84e+04 a 0 8 8 0 >> 147 4.465 4.465 1 U 2.186e+07 1.52e+05 a 0 4 4 0 >> 148 2.512 7.252 1 U 5.724e+05 3.27e+03 a 0 85 91 0 >> 149 2.418 7.252 1 U 7.073e+05 3.92e+03 a 0 84 91 0 >> 150 2.514 2.513 1 U 2.656e+07 2.89e+04 a 0 85 85 0 >> 151 2.416 2.418 1 U 2.561e+07 3.71e+04 a 0 84 84 0 >> 152 7.253 7.253 1 U 2.296e+06 8.54e+05 a 0 91 91 0 >> 153 2.838 4.466 1 U 9.311e+05 4.46e+03 a 0 8 4 0 >> 154 4.467 2.838 1 U 1.735e+06 1.78e+03 a 0 4 8 0 >> 155 2.987 2.987 1 U 1.476e+07 9.57e+04 a 0 17 17 0 >> 156 2.894 2.895 1 U 1.081e+07 3.54e+05 a 0 16 16 0 >> 157 2.894 2.988 1 U 5.636e+06 7.19e+04 a 0 16 17 0 >> 158 2.987 2.895 1 U 7.282e+06 8.52e+04 a 0 17 16 0 >> 159 3.069 4.181 1 U 1.719e+06 2.88e+03 a 0 48 46 0 >> 161 4.181 3.076 1 U 1.164e+06 1.65e+03 a 0 46 48 0 >> 162 2.914 4.181 1 U 2.089e+06 1.63e+03 a 0 44 46 0 >> 163 4.181 2.914 1 U 2.359e+06 1.02e+03 a 0 46 44 0 >> 164 2.416 2.513 1 U 7.574e+06 6.60e+04 a 0 84 85 0 >> 165 2.514 2.418 1 U 7.742e+06 6.44e+04 a 0 85 84 0 >> 167 3.073 3.072 1 U 1.538e+07 1.21e+05 a 0 99 99 0 >> 168 2.919 2.918 1 U 1.239e+06 1.81e+06 a 0 98 98 0 >> 169 2.919 3.069 1 U 8.174e+06 1.57e+04 a 0 98 99 0 >> 170 3.073 2.919 1 U 5.670e+06 5.05e+04 a 0 99 98 0 >> 171 2.935 2.935 1 U 3.432e+07 3.51e+05 a 0 123 123 0 >> 172 2.273 2.273 1 U 2.970e+07 1.76e+04 a 0 130 130 0 >> 173 1.011 1.014 1 U 6.244e+06 1.64e+06 a 0 141 141 0 >> 174 1.011 4.452 1 U 7.564e+05 1.68e+03 a 0 141 128 0 >> 175 4.456 1.002 1 U 1.062e+06 1.19e+03 a 0 128 141 0 >> 176 2.273 4.452 1 U 8.249e+05 1.30e+03 a 0 130 128 0 >> 177 4.453 2.273 1 U 1.013e+06 1.50e+03 a 0 128 130 0 >> 178 7.136 8.182 1 U 6.043e+05 1.26e+03 a 0 114 94 0 >> 179 8.182 7.136 1 U 6.629e+05 1.48e+03 a 0 94 114 0 >> 180 7.132 8.411 1 U 1.433e+05 2.09e+03 a 0 114 117 0 >> 181 2.513 6.684 1 U 1.633e+05 1.95e+03 a 0 85 113 0 >> 182 2.418 6.683 1 U 9.873e+04 2.33e+03 a 0 84 113 0 >> 183 0.998 6.684 1 U 2.807e+05 2.11e+03 a 0 0 113 0 >> 184 0.040 6.684 1 U 1.422e+05 1.82e+03 a 0 77 113 0 >> 185 -0.249 6.683 1 U 1.271e+05 2.20e+03 a 0 76 113 0 >> 190 7.568 7.573 1 U 2.564e+07 1.43e+05 a 0 64 64 0 >> 191 2.974 5.579 1 U 7.929e+05 6.24e+03 a 0 17 14 0 >> 192 2.894 5.579 1 U 1.500e+06 5.40e+03 a 0 16 14 0 >> 193 5.580 2.975 1 U 9.582e+05 3.95e+03 a 0 14 17 0 >> 194 5.580 2.893 1 U 1.483e+06 3.33e+03 a 0 14 16 0 >> 195 2.927 5.357 1 U 2.191e+06 2.42e+03 a 0 123 119 0 >> 196 5.358 2.927 1 U 2.421e+06 2.01e+03 a 0 119 123 0 >> 197 3.147 5.114 1 U 1.019e+06 3.88e+03 a 0 26 23 0 >> 198 3.056 5.114 1 U 1.071e+06 5.84e+03 a 0 25 23 0 >> 199 2.914 5.114 1 U 2.784e+06 1.96e+03 a 0 0 23 0 >> 200 5.114 3.146 1 U 9.613e+05 1.96e+03 a 0 23 26 0 >> 201 5.114 3.056 1 U 8.504e+05 1.84e+03 a 0 23 25 0 >> 202 5.114 2.914 1 U 3.363e+06 1.08e+03 a 0 23 0 0 >> 203 1.011 5.358 1 U 1.695e+05 2.15e+03 a 0 141 119 0 >> 204 5.358 1.010 1 U 1.592e+05 1.89e+03 a 0 119 141 0 >> 205 1.163 4.044 1 U 1.221e+06 1.88e+03 a 0 73 70 0 >> 206 0.967 4.044 1 U 1.121e+06 1.76e+03 a 0 72 70 0 >> 207 4.050 1.161 1 U 9.354e+05 1.83e+03 a 0 70 73 0 >> 208 4.050 0.966 1 U 9.112e+05 2.01e+03 a 0 70 72 0 >> 209 0.037 4.046 1 U 3.225e+05 2.08e+03 a 0 77 70 0 >> 210 4.047 0.036 1 U 1.752e+05 2.17e+03 a 0 70 77 0 >> 211 -0.249 4.047 1 U 1.885e+05 2.01e+03 a 0 76 70 0 >> 212 4.048 -0.249 1 U 7.703e+04 2.19e+03 a 0 70 76 0 >> 213 1.010 2.933 1 U 2.009e+05 2.13e+03 a 0 141 123 0 >> 214 2.933 1.010 1 U 2.085e+05 3.24e+03 a 0 123 141 0 >> 215 1.011 2.843 1 U 3.502e+05 1.91e+03 a 0 141 8 0 >> 216 2.836 1.014 1 U 3.535e+05 2.54e+03 a 0 8 141 0 >> 217 1.008 2.273 1 U 2.689e+06 1.92e+03 a 0 141 130 0 >> 218 2.273 1.006 1 U 2.575e+06 5.05e+03 a 0 130 141 0 >> 225 0.041 0.040 1 U 1.124e+07 1.90e+04 a 0 77 77 0 >> 226 0.036 2.509 1 U 1.171e+05 2.41e+03 a 0 77 85 0 >> 227 2.508 0.034 1 U 2.188e+04 2.51e+03 a 0 85 77 0 >> 228 2.426 0.035 1 U 1.302e+05 2.21e+03 a 0 84 77 0 >> 229 0.036 2.425 1 U 2.010e+05 2.08e+03 a 0 77 84 0 >> 230 -0.249 2.422 1 U 1.432e+05 2.11e+03 a 0 76 84 0 >> 231 -0.249 2.515 1 U 2.331e+05 2.41e+03 a 0 76 85 0 >> 232 2.422 -0.249 1 U 3.785e+04 2.52e+03 a 0 84 76 0 >> 234 2.514 -0.249 1 U 1.663e+05 2.34e+03 a 0 85 76 0 >> 235 0.041 1.160 1 U 4.581e+05 1.98e+03 a 0 77 73 0 >> 236 -0.249 1.163 1 U 2.791e+05 2.27e+03 a 0 76 73 0 >> 237 1.161 0.038 1 U 4.969e+05 2.34e+03 a 0 73 77 0 >> 238 1.161 -0.249 1 U 3.492e+05 2.29e+03 a 0 73 76 0 >> 241 0.042 0.966 1 U 5.846e+04 4.65e+03 a 0 77 72 0 >> 242 0.966 0.042 1 U 2.267e+04 4.42e+03 a 0 72 77 0 >> 243 -0.249 0.965 1 U 9.351e+05 4.18e+03 a 0 76 72 0 >> 244 0.965 -0.249 1 U 5.736e+05 6.03e+03 a 0 72 76 0 >> 245 8.391 1.020 1 U 1.214e+06 1.34e+03 a 0 126 141 0 >> 246 8.391 2.273 1 U 1.741e+05 2.07e+03 a 0 126 130 0 >> 249 7.241 2.414 1 U 6.925e+05 2.62e+03 a 0 91 84 0 >> 250 7.241 2.500 1 U 6.701e+05 2.63e+03 a 0 91 85 0 >> 251 4.788 3.069 1 U 1.377e+06 1.90e+03 a 0 96 99 0 >> 252 4.788 2.920 1 U 9.882e+05 1.85e+03 a 0 96 98 0 >> 253 6.274 3.069 1 U 8.971e+05 1.83e+03 a 0 68 48 0 >> 254 6.275 4.181 1 U 4.045e+05 1.75e+03 a 0 68 46 0 >> 255 9.172 2.906 1 U 1.110e+06 2.68e+03 a 0 21 16 0 >> 256 8.562 2.830 1 U 7.462e+05 2.47e+03 a 0 12 8 0 >> 257 8.561 2.900 1 U 5.765e+05 2.79e+03 a 0 12 16 0 >> 258 8.561 2.980 1 U 6.559e+05 1.98e+03 a 0 12 17 0 >> 259 8.562 4.471 1 U 1.208e+06 1.51e+03 a 0 12 4 0 >> 261 8.411 2.932 1 U 2.528e+06 2.32e+03 a 0 117 123 0 >> 263 9.172 8.182 1 U 2.980e+05 1.78e+03 a 0 21 94 0 >> 264 7.259 9.172 1 U 1.400e+05 1.85e+03 a 0 40 21 0 >> 266 9.172 7.258 1 U 1.994e+05 2.42e+03 a 0 21 40 0 >> 267 8.411 7.132 1 U 1.980e+05 1.96e+03 a 0 117 114 0 >> 268 9.172 5.579 1 U 2.036e+06 1.84e+03 a 0 21 14 0 >> 269 9.172 5.361 1 U 3.234e+05 2.01e+03 a 0 21 119 0 >> 271 7.260 7.573 1 U 2.202e+06 7.48e+03 a 0 0 64 0 >> 272 7.567 7.261 1 U 1.895e+06 2.78e+03 a 0 64 65 0 >> 273 7.604 7.603 1 U 2.209e+07 1.78e+05 a 0 58 58 0 >> 274 7.192 7.192 1 U 5.456e+07 1.63e+05 a 0 62 62 0 >> 275 7.192 7.604 1 U 2.273e+06 6.92e+03 a 0 62 58 0 >> 276 7.604 7.192 1 U 1.999e+06 2.88e+03 a 0 58 62 0 >> 277 6.686 7.604 1 U 1.847e+05 1.87e+03 a 0 113 58 0 >> 278 7.605 6.686 1 U 1.905e+05 1.64e+03 a 0 58 113 0 >> 279 6.279 7.603 1 U 4.369e+05 1.72e+03 a 0 68 58 0 >> 280 7.603 6.279 1 U 2.904e+05 1.88e+03 a 0 58 68 0 >> 281 4.181 7.603 1 U 2.113e+05 1.65e+03 a 0 46 58 0 >> 282 7.603 4.181 1 U 1.748e+05 2.07e+03 a 0 58 46 0 >> 283 3.065 7.603 1 U 9.418e+05 1.93e+03 a 0 48 58 0 >> 284 2.914 7.600 1 U 1.200e+05 2.04e+03 a 0 44 58 0 >> 285 7.604 3.067 1 U 5.243e+05 1.82e+03 a 0 58 48 0 >> 286 7.602 2.914 1 U 8.993e+04 2.23e+03 a 0 58 44 0 >> 287 8.182 6.266 1 U 7.042e+05 1.83e+03 a 0 94 68 0 >> 288 7.132 6.272 1 U 1.501e+05 2.09e+03 a 0 114 68 0 >> 289 7.337 6.277 1 U 2.020e+05 2.16e+03 a 0 57 68 0 >> 290 7.137 6.686 1 U 4.565e+06 2.94e+03 a 0 114 113 0 >> 291 8.411 5.357 1 U 4.796e+05 1.87e+04 a 0 117 119 0 >> 292 8.558 5.586 1 U 3.016e+05 2.08e+03 a 0 12 14 0 >> 293 8.391 4.444 1 U 2.967e+05 2.11e+03 a 0 126 128 0 >> 296 8.411 3.070 1 U 4.983e+05 2.04e+03 a 0 117 99 0 >> 297 8.182 3.068 1 U 7.318e+05 1.87e+03 a 0 94 99 0 >> 299 8.182 2.919 1 U 1.132e+06 1.99e+03 a 0 94 98 0 >> 301 7.257 1.017 1 U 8.716e+05 2.16e+03 a 0 0 141 0 >> 302 7.136 3.077 1 U 1.349e+06 2.25e+03 a 0 114 99 0 >> 303 7.135 2.924 1 U 1.312e+06 2.09e+03 a 0 114 98 0 >> 304 5.579 8.391 1 U 5.255e+05 1.70e+03 a 0 14 126 0 >> 305 8.391 5.599 1 U 1.809e+05 5.08e+03 a 0 126 14 0 >> 306 2.416 7.571 1 U 9.518e+04 2.30e+03 a 0 84 64 0 >> 308 -0.249 7.135 1 U 1.126e+05 2.08e+03 a 0 76 114 0 >> 309 4.181 3.747 1 U 8.633e+05 1.89e+03 a 0 46 49 0 >> 311 3.748 4.181 1 U 1.183e+06 1.62e+03 a 0 49 46 0 >> 313 3.750 3.747 1 U 9.007e+06 8.08e+03 a 0 49 49 0 >> 314 5.580 5.580 1 U 1.123e+07 1.97e+03 a 0 14 14 0 >> 315 5.580 5.357 1 U 2.663e+06 1.83e+03 a 0 14 119 0 >> 316 3.748 7.136 1 U 1.962e+05 2.10e+03 a 0 49 114 0 >> 317 3.749 7.260 1 U 2.624e+05 2.00e+03 a 0 49 0 0 >> 318 3.748 7.337 1 U 3.464e+05 1.16e+03 a 0 49 57 0 >> 319 7.337 3.748 1 U 1.672e+05 2.42e+03 a 0 57 49 0 >> 320 3.749 7.603 1 U 9.577e+05 1.68e+03 a 0 49 58 0 >> 321 7.603 3.748 1 U 5.381e+05 1.76e+03 a 0 58 49 0 >> 323 6.275 6.281 1 U 1.283e+07 5.20e+05 a 0 68 68 0 >> 324 3.750 6.275 1 U 1.844e+06 1.84e+03 a 0 49 68 0 >> 325 6.275 3.749 1 U 1.533e+06 1.83e+03 a 0 68 49 0 >> 326 3.075 3.751 1 U 4.778e+06 2.30e+03 a 0 48 49 0 >> 327 3.751 3.074 1 U 5.216e+06 2.24e+03 a 0 49 48 0 >> 328 2.914 3.743 1 U 2.328e+05 2.42e+03 a 0 0 49 0 >> 329 3.744 2.914 1 U 3.981e+05 2.03e+03 a 0 49 0 0 >> 330 4.045 4.044 1 U 2.095e+07 2.03e+04 a 0 70 70 0 >> 331 0.040 7.135 1 U 6.850e+04 2.26e+03 a 0 77 114 0 >> 332 0.040 7.337 1 U 5.650e+04 2.10e+03 a 0 77 57 0 >> 333 -0.249 7.337 1 U 5.571e+04 2.05e+03 a 0 76 57 0 >> 334 5.580 7.264 1 U 6.868e+04 2.56e+03 a 0 14 40 0 >> 336 2.918 7.260 1 U 6.543e+05 3.14e+03 a 0 0 0 0 >> 337 2.830 7.261 1 U 2.252e+05 3.62e+03 a 0 8 40 0 >> 339 3.050 7.194 1 U 1.786e+05 2.33e+03 a 0 0 62 0 >> 340 6.270 2.921 1 U 1.005e+05 2.22e+03 a 0 68 0 0 >> 341 3.749 8.183 1 U 2.159e+05 2.17e+03 a 0 49 94 0 >> 342 0.040 7.607 1 U 0.000e+00 0.00e+00 - 0 77 58 0 >> 343 0.040 8.183 1 U 0.000e+00 0.00e+00 - 0 77 94 0 >> 344 -0.249 8.183 1 U 0.000e+00 0.00e+00 - 0 76 94 0 >> 345 -0.249 10.250 1 U 0.000e+00 0.00e+00 - 0 76 61 0 >> 346 1.029 4.044 1 U 0.000e+00 0.00e+00 - 0 82 70 0 >> 348 1.029 7.576 1 U 0.000e+00 0.00e+00 - 0 82 64 0 >> 349 1.029 10.249 1 U 0.000e+00 0.00e+00 - 0 82 61 0 >> 350 1.011 7.193 1 U 0.000e+00 0.00e+00 - 0 141 41 0 >> 351 1.029 7.253 1 U 0.000e+00 0.00e+00 - 0 82 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 HN . . 14 ppm . . . 4.76 . . 34319 1 >> 2 . . H 1 HN . . 14 ppm . . . 4.76 . . 34319 1 >> >> stop_ >> >>save_ >> ; save_