data_34166 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ligand-Based NMR Study of C-X-C Chemokine Receptor Type 4 (CXCR4)-Ligand Interactions in Living Cancer Cells ; _BMRB_accession_number 34166 _BMRB_flat_file_name bmr34166.str _Entry_type original _Submission_date 2017-07-27 _Accession_date 2017-07-27 _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" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-06-01 original BMRB . stop_ _Original_release_date 2018-05-29 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Ligand-Based NMR Study of C-X-C Chemokine Receptor Type 4 (CXCR4)-Ligand Interactions on Living Cancer Cells. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29522685 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brancaccio D. . . 2 Diana D. . . 3 'Di Maro' S. . . 4 'Di Leva' F. S. . 5 Tomassi S. . . 6 Fattorusso R. . . 7 Russo L. . . 8 Scala S. . . 9 Trotta A. M. . 10 Portella L. . . 11 Novellino E. . . 12 Marinelli L. . . 13 Carotenuto A. . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_volume 61 _Journal_issue 7 _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 2910 _Page_last 2923 _Year 2018 _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 909.089 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 7 _Mol_residue_sequence ; XACRFFC ; loop_ _Residue_seq_code _Residue_label 1 9XQ 2 ALA 3 CYS 4 ARG 5 PHE 6 PHE 7 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_9XQ _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common [azanyl-[(3-carboxyphenyl)amino]methylidene]azanium _BMRB_code 9XQ _PDB_code 9XQ _Standard_residue_derivative . _Molecular_mass 180.184 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CG CG C . 0 . ? CD1 CD1 C . 0 . ? CE1 CE1 C . 0 . ? CZ CZ C . 0 . ? CE2 CE2 C . 0 . ? CD2 CD2 C . 0 . ? NH1 NH1 N . 0 . ? NH2 NH2 N . 1 . ? C C C . 0 . ? O O O . 0 . ? NE3 NE3 N . 0 . ? CE4 CE4 C . 0 . ? 1HD 1HD H . 0 . ? HZ HZ H . 0 . ? 2HE 2HE H . 0 . ? 2HD 2HD H . 0 . ? 2HH1 2HH1 H . 0 . ? 1HH1 1HH1 H . 0 . ? 1HH2 1HH2 H . 0 . ? 3HE 3HE H . 0 . ? OXT OXT O . 0 . ? HXT HXT H . 0 . ? 2HH2 2HH2 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 NH2 CE4 ? ? SING CE4 NE3 ? ? SING CE4 NH1 ? ? DOUB O C ? ? SING NE3 CE1 ? ? DOUB CD1 CE1 ? ? SING CD1 CG ? ? SING C CG ? ? SING CE1 CZ ? ? DOUB CG CD2 ? ? DOUB CZ CE2 ? ? SING CD2 CE2 ? ? SING CD1 1HD ? ? SING CZ HZ ? ? SING CE2 2HE ? ? SING CD2 2HD ? ? SING NH1 2HH1 ? ? SING NH1 1HH1 ? ? SING NH2 1HH2 ? ? SING NE3 3HE ? ? SING C OXT ? ? SING OXT HXT ? ? SING NH2 2HH2 ? ? 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 NA peptide, 10 % [U-99% 2H] D2O, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.0 mM 'natural abundance' D2O 10 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_ save_software_3 _Saveframe_category software _Name DYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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 . 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 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_ _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 1 1 9XQ 1HD H 8.038 0.000 . 2 1 1 9XQ 2HD H 7.864 0.001 . 3 1 1 9XQ 2HE H 7.560 0.002 . 4 1 1 9XQ 3HE H 9.343 0.003 . 5 1 1 9XQ HZ H 7.475 0.005 . 6 2 2 ALA H H 8.723 0.000 . 7 2 2 ALA HA H 4.676 0.000 . 8 2 2 ALA HB H 1.646 0.000 . 9 3 3 CYS H H 8.750 0.000 . 10 3 3 CYS HA H 4.559 0.000 . 11 3 3 CYS HB2 H 3.416 0.001 . 12 3 3 CYS HB3 H 3.201 0.000 . 13 4 4 ARG H H 8.269 0.000 . 14 4 4 ARG HA H 4.094 0.000 . 15 4 4 ARG HB2 H 1.630 0.000 . 16 4 4 ARG HB3 H 1.400 0.000 . 17 4 4 ARG HG2 H 1.231 0.000 . 18 4 4 ARG HG3 H 1.147 0.001 . 19 4 4 ARG HD2 H 3.022 0.000 . 20 4 4 ARG HD3 H 3.022 0.000 . 21 4 4 ARG HE H 7.052 0.002 . 22 5 5 PHE H H 8.101 0.001 . 23 5 5 PHE HA H 4.608 0.000 . 24 5 5 PHE HB2 H 2.700 0.000 . 25 5 5 PHE HB3 H 2.643 0.000 . 26 5 5 PHE HD1 H 7.169 0.000 . 27 5 5 PHE HD2 H 7.169 0.000 . 28 5 5 PHE HE1 H 7.273 0.000 . 29 5 5 PHE HE2 H 7.273 0.000 . 30 5 5 PHE HZ H 7.223 0.000 . 31 6 6 PHE H H 8.149 0.000 . 32 6 6 PHE HA H 4.756 0.000 . 33 6 6 PHE HB2 H 3.342 0.000 . 34 6 6 PHE HB3 H 3.047 0.000 . 35 6 6 PHE HD1 H 7.426 0.000 . 36 6 6 PHE HD2 H 7.426 0.000 . 37 6 6 PHE HE1 H 7.332 0.000 . 38 6 6 PHE HE2 H 7.332 0.000 . 39 7 7 CYS H H 8.126 0.000 . 40 7 7 CYS HA H 4.666 0.000 . 41 7 7 CYS HB2 H 3.307 0.000 . 42 7 7 CYS HB3 H 3.239 0.000 . 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 34166 >> _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 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 H1y >># INAME 2 H1x >> 2 4.676 8.723 1 U 6.625e+04 0.00e+00 - 0 32 30 0 >> 3 1.646 8.723 1 U 1.429e+05 0.00e+00 - 0 33 30 0 >> 9 4.559 8.750 1 U 1.171e+05 0.00e+00 - 0 42 40 0 >> 11 4.094 8.269 1 U 5.489e+04 0.00e+00 - 0 51 49 0 >> 13 4.608 8.101 1 U 3.976e+04 0.00e+00 - 0 79 77 0 >> 15 4.756 8.149 1 U 4.088e+04 0.00e+00 - 0 102 100 0 >> 17 4.666 8.126 1 U 6.253e+04 0.00e+00 - 0 125 123 0 >> 19 3.416 8.750 1 U 3.018e+04 0.00e+00 - 0 45 40 0 >> 20 8.723 8.723 1 U 1.736e+06 0.00e+00 - 0 30 30 0 >> 21 4.676 4.676 1 U 1.023e+05 0.00e+00 - 0 32 32 0 >> 22 8.723 4.676 1 U 2.632e+03 0.00e+00 - 0 30 32 0 >> 23 1.646 1.646 1 U 9.744e+06 0.00e+00 - 0 33 33 0 >> 24 8.723 1.646 1 U 1.311e+05 0.00e+00 - 0 30 33 0 >> 25 8.750 8.750 1 U 1.287e+06 0.00e+00 - 0 40 40 0 >> 26 8.750 4.559 1 U 5.245e+04 0.00e+00 - 0 40 42 0 >> 27 4.559 4.559 1 U 5.243e+05 0.00e+00 - 0 42 42 0 >> 28 3.416 3.416 1 U 2.208e+05 0.00e+00 - 0 45 45 0 >> 29 8.750 3.416 1 U 8.102e+03 0.00e+00 - 0 40 45 0 >> 30 3.201 8.750 1 U 4.390e+04 0.00e+00 - 0 44 40 0 >> 32 3.201 3.201 1 U 4.697e+05 0.00e+00 - 0 44 44 0 >> 33 3.416 3.201 1 U 2.167e+05 0.00e+00 - 0 45 44 0 >> 34 3.201 3.416 1 U 9.281e+04 0.00e+00 - 0 44 45 0 >> 35 1.646 4.676 1 U 1.773e+04 0.00e+00 - 0 33 32 0 >> 36 4.676 1.646 1 U 1.710e+05 0.00e+00 - 0 32 33 0 >> 40 1.231 8.269 1 U 2.295e+04 0.00e+00 - 0 58 49 0 >> 41 1.147 8.269 1 U 1.274e+04 0.00e+00 - 0 57 49 0 >> 42 8.269 8.269 1 U 9.497e+05 0.00e+00 - 0 49 49 0 >> 43 8.269 4.094 1 U 2.410e+04 0.00e+00 - 0 49 51 0 >> 45 4.094 4.094 1 U 9.206e+05 0.00e+00 - 0 51 51 0 >> 46 1.231 1.231 1 U 6.174e+05 0.00e+00 - 0 58 58 0 >> 47 1.147 1.147 1 U 4.005e+05 0.00e+00 - 0 57 57 0 >> 57 2.643 8.101 1 U 3.820e+04 0.00e+00 - 0 81 77 0 >> 58 8.101 8.101 1 U 7.919e+05 0.00e+00 - 0 77 77 0 >> 61 8.101 4.608 1 U 1.175e+04 0.00e+00 - 0 77 79 0 >> 62 4.608 4.608 1 U 2.825e+05 0.00e+00 - 0 79 79 0 >> 64 8.101 2.643 1 U 2.532e+04 0.00e+00 - 0 77 81 0 >> 69 7.169 7.169 1 U 3.579e+06 0.00e+00 - 0 84 84 0 >> 73 8.149 8.149 1 U 1.061e+06 0.00e+00 - 0 100 100 0 >> 74 4.756 4.756 1 U 9.397e+03 0.00e+00 - 0 102 102 0 >> 76 3.307 8.126 1 U 2.696e+04 0.00e+00 - 0 128 123 0 >> 77 8.126 8.126 1 U 1.254e+06 0.00e+00 - 0 123 123 0 >> 78 4.666 4.666 1 U 1.963e+05 0.00e+00 - 0 125 125 0 >> 79 3.307 3.307 1 U 4.473e+05 0.00e+00 - 0 128 128 0 >> 85 3.342 8.149 1 U 1.930e+04 0.00e+00 - 0 105 100 0 >> 86 3.047 8.149 1 U 4.050e+04 0.00e+00 - 0 104 100 0 >> 88 3.047 3.047 1 U 6.462e+05 0.00e+00 - 0 104 104 0 >> 89 3.342 3.342 1 U 3.126e+05 0.00e+00 - 0 105 105 0 >> 90 3.342 3.047 1 U 1.320e+05 0.00e+00 - 0 105 104 0 >> 91 3.047 3.342 1 U 7.572e+04 0.00e+00 - 0 104 105 0 >> 92 8.149 3.047 1 U 2.269e+04 0.00e+00 - 0 100 104 0 >> 93 8.149 3.342 1 U 7.204e+03 0.00e+00 - 0 100 105 0 >> 94 4.756 3.342 1 U -2.346e+03 0.00e+00 - 0 0 105 0 >> 95 4.756 3.047 1 U 3.163e+04 0.00e+00 - 0 102 104 0 >> 97 7.426 7.426 1 U 4.590e+06 0.00e+00 - 0 107 107 0 >> 105 1.231 4.094 1 U 1.716e+04 0.00e+00 - 0 58 51 0 >> 106 1.147 4.094 1 U 1.670e+04 0.00e+00 - 0 57 51 0 >> 107 4.094 1.231 1 U 1.907e+04 0.00e+00 - 0 51 58 0 >> 108 4.094 1.147 1 U 1.727e+04 0.00e+00 - 0 51 57 0 >> 111 4.559 3.201 1 U 3.091e+04 0.00e+00 - 0 42 44 0 >> 112 3.201 4.559 1 U 2.658e+04 0.00e+00 - 0 44 42 0 >> 113 4.559 3.416 1 U 2.359e+04 0.00e+00 - 0 42 45 0 >> 114 3.416 4.559 1 U 4.441e+04 0.00e+00 - 0 45 42 0 >> 127 1.231 7.052 1 U 2.217e+04 0.00e+00 - 0 58 65 0 >> 128 1.147 7.052 1 U 2.333e+04 0.00e+00 - 0 57 65 0 >> 130 7.052 7.052 1 U 2.115e+06 0.00e+00 - 0 65 65 0 >> 192 1.400 7.052 1 U 9.363e+03 0.00e+00 - 0 53 65 0 >> 193 1.630 7.052 1 U 1.308e+04 0.00e+00 - 0 54 65 0 >> 194 1.630 8.269 1 U 5.412e+04 0.00e+00 - 0 54 49 0 >> 195 1.400 8.269 1 U 4.107e+04 0.00e+00 - 0 53 49 0 >> 197 3.022 7.052 1 U 4.956e+04 0.00e+00 - 0 63 65 0 >> 206 1.630 1.630 1 U -1.084e+06 0.00e+00 - 0 54 54 0 >> 207 1.400 1.400 1 U 3.769e+05 0.00e+00 - 0 53 53 0 >> 210 7.052 3.022 1 U 2.931e+04 0.00e+00 - 0 65 63 0 >> 211 3.022 3.022 1 U 8.364e+05 0.00e+00 - 0 63 63 0 >> 216 1.400 4.094 1 U 3.231e+04 0.00e+00 - 0 53 51 0 >> 217 1.630 4.094 1 U 3.754e+04 0.00e+00 - 0 54 51 0 >> 218 4.094 1.630 1 U 2.872e+04 0.00e+00 - 0 51 54 0 >> 219 4.094 1.400 1 U 3.104e+04 0.00e+00 - 0 51 53 0 >> 235 3.022 4.094 1 U 1.351e+04 0.00e+00 - 0 63 51 0 >> 236 4.094 3.022 1 U 1.274e+04 0.00e+00 - 0 51 63 0 >> 239 1.147 3.022 1 U 2.895e+04 0.00e+00 - 0 57 63 0 >> 240 3.022 1.147 1 U 1.911e+04 0.00e+00 - 0 63 57 0 >> 241 1.231 3.022 1 U 1.983e+04 0.00e+00 - 0 58 63 0 >> 242 3.022 1.231 1 U 1.536e+04 0.00e+00 - 0 63 58 0 >> 243 1.400 3.022 1 U 1.356e+04 0.00e+00 - 0 53 63 0 >> 244 3.022 1.400 1 U 1.271e+04 0.00e+00 - 0 63 53 0 >> 245 1.630 3.022 1 U 1.457e+04 0.00e+00 - 0 54 63 0 >> 246 3.022 1.630 1 U 1.226e+04 0.00e+00 - 0 63 54 0 >> 247 1.400 1.630 1 U 1.193e+05 0.00e+00 - 0 53 54 0 >> 248 1.630 1.400 1 U 1.294e+05 0.00e+00 - 0 54 53 0 >> 273 1.231 1.147 1 U 2.152e+05 0.00e+00 - 0 58 57 0 >> 274 1.147 1.231 1 U 2.334e+05 0.00e+00 - 0 57 58 0 >> 275 1.147 1.630 1 U 2.163e+04 0.00e+00 - 0 57 54 0 >> 277 1.147 1.400 1 U 2.471e+04 0.00e+00 - 0 57 53 0 >> 278 1.400 1.231 1 U 5.168e+04 0.00e+00 - 0 53 58 0 >> 280 1.630 1.147 1 U 2.362e+04 0.00e+00 - 0 54 57 0 >> 281 1.231 1.630 1 U 1.925e+04 0.00e+00 - 0 58 54 0 >> 296 7.273 7.273 1 U 2.707e+06 0.00e+00 - 0 85 85 0 >> 316 7.332 7.332 1 U 2.694e+06 0.00e+00 - 0 108 108 0 >> 332 4.666 3.307 1 U 5.090e+04 0.00e+00 - 0 125 128 0 >> 366 7.426 7.332 1 U 7.661e+05 0.00e+00 - 0 107 108 0 >> 367 7.332 7.426 1 U 1.246e+06 0.00e+00 - 0 108 107 0 >> 398 -0.104 -0.110 1 U 2.125e+02 0.00e+00 - 0 0 0 0 >> 399 -0.005 -0.003 1 U 1.609e+04 0.00e+00 - 0 0 0 0 >> 406 8.038 8.038 1 U 1.728e+06 0.00e+00 - 0 14 14 0 >> 407 9.341 9.345 1 U 3.102e+06 0.00e+00 - 0 18 18 0 >> 408 7.864 7.864 1 U 4.741e+06 0.00e+00 - 0 131 131 0 >> 409 7.561 7.558 1 U 1.277e+06 0.00e+00 - 0 132 132 0 >> 410 7.481 7.474 1 U 2.132e+06 0.00e+00 - 0 133 133 0 >> 411 9.341 7.864 1 U 1.169e+05 0.00e+00 - 0 18 131 0 >> 412 7.864 9.345 1 U 1.003e+05 0.00e+00 - 0 131 18 0 >> 418 7.864 8.723 1 U 6.066e+04 0.00e+00 - 0 131 30 0 >> 419 8.723 7.864 1 U 1.300e+05 0.00e+00 - 0 30 131 0 >> 421 8.723 8.038 1 U 1.423e+05 0.00e+00 - 0 30 14 0 >> 422 8.038 8.723 1 U 1.424e+05 0.00e+00 - 0 14 30 0 >> 431 7.121 9.345 1 U 1.549e+05 0.00e+00 - 0 0 18 0 >> 439 7.561 8.038 1 U 2.811e+05 0.00e+00 - 0 132 14 0 >> 440 8.038 7.561 1 U 2.046e+05 0.00e+00 - 0 14 132 0 >> 441 7.123 7.864 1 U 5.521e+04 0.00e+00 - 0 0 131 0 >> 459 1.231 1.400 1 U 4.641e+04 0.00e+00 - 0 58 53 0 >> 460 1.400 1.150 1 U 2.352e+04 0.00e+00 - 0 53 57 0 >> 461 1.630 1.231 1 U 3.468e+04 0.00e+00 - 0 54 58 0 >> 463 7.223 7.223 1 U 1.856e+06 0.00e+00 - 0 93 93 0 >> 495 2.643 2.643 1 U 3.163e+05 0.00e+00 - 0 81 81 0 >> 496 2.700 2.700 1 U 3.394e+05 0.00e+00 - 0 82 82 0 >> 498 2.700 8.101 1 U 1.920e+04 0.00e+00 - 0 82 77 0 >> 506 8.101 2.700 1 U 3.002e+04 0.00e+00 - 0 77 82 0 >> 513 2.643 4.608 1 U 8.268e+03 0.00e+00 - 0 81 79 0 >> 514 2.700 4.608 1 U 1.990e+04 0.00e+00 - 0 82 79 0 >> 515 4.608 2.643 1 U 4.255e+04 0.00e+00 - 0 79 81 0 >> 516 4.608 2.700 1 U 6.390e+04 0.00e+00 - 0 79 82 0 >> 525 8.126 4.660 1 U 1.143e+04 0.00e+00 - 0 123 0 0 >> 543 4.835 9.345 1 U 1.913e+04 0.00e+00 - 0 0 18 0 >> 545 8.723 9.346 1 U 2.917e+03 0.00e+00 - 0 30 18 0 >> 546 7.467 9.346 1 U 3.609e+04 0.00e+00 - 0 133 18 0 >> 547 9.338 7.474 1 U 2.610e+04 0.00e+00 - 0 18 133 0 >> 548 9.338 7.558 1 U 6.452e+03 0.00e+00 - 0 18 132 0 >> 549 7.561 9.343 1 U 3.270e+03 0.00e+00 - 0 132 18 0 >> 550 8.269 8.750 1 U 3.881e+04 0.00e+00 - 0 49 40 0 >> 551 8.750 8.269 1 U 3.831e+04 0.00e+00 - 0 40 49 0 >> 552 8.149 8.750 1 U 4.204e+03 0.00e+00 - 0 100 40 0 >> 553 8.101 8.750 1 U 4.617e+03 0.00e+00 - 0 77 40 0 >> 554 8.750 8.149 1 U 2.684e+03 0.00e+00 - 0 40 100 0 >> 555 8.750 8.101 1 U 3.134e+03 0.00e+00 - 0 40 77 0 >> 556 7.561 8.723 1 U 7.215e+03 0.00e+00 - 0 132 30 0 >> 557 8.723 7.558 1 U 8.727e+03 0.00e+00 - 0 30 132 0 >> 558 7.137 8.723 1 U 2.555e+03 0.00e+00 - 0 0 30 0 >> 559 8.101 8.269 1 U 6.390e+04 0.00e+00 - 0 77 49 0 >> 560 8.269 8.101 1 U 4.962e+04 0.00e+00 - 0 49 77 0 >> 561 7.169 8.269 1 U 3.517e+03 0.00e+00 - 0 84 49 0 >> 562 8.269 7.169 1 U 4.335e+03 0.00e+00 - 0 49 84 0 >> 563 7.169 8.101 1 U 1.848e+04 0.00e+00 - 0 84 77 0 >> 564 7.169 8.149 1 U 6.822e+03 0.00e+00 - 0 84 100 0 >> 565 8.101 7.169 1 U 2.668e+04 0.00e+00 - 0 77 84 0 >> 566 8.149 7.169 1 U 1.025e+04 0.00e+00 - 0 100 84 0 >> 567 7.426 8.149 1 U 2.198e+04 0.00e+00 - 0 107 100 0 >> 568 8.149 7.426 1 U 2.757e+04 0.00e+00 - 0 100 107 0 >> 571 8.101 7.273 1 U 6.235e+03 0.00e+00 - 0 77 85 0 >> 572 8.149 7.332 1 U 4.386e+03 0.00e+00 - 0 100 108 0 >> 573 7.052 8.269 1 U 3.287e+03 0.00e+00 - 0 65 49 0 >> 574 8.269 7.052 1 U 2.381e+03 0.00e+00 - 0 49 65 0 >> 575 7.864 7.122 1 U 1.149e+04 0.00e+00 - 0 131 0 0 >> 576 7.481 7.128 1 U 1.627e+04 0.00e+00 - 0 133 0 0 >> 578 9.341 7.122 1 U 4.242e+04 0.00e+00 - 0 18 27 0 >> 579 4.559 8.269 1 U 6.799e+04 0.00e+00 - 0 42 49 0 >> 580 8.269 4.559 1 U 2.868e+04 0.00e+00 - 0 49 42 0 >> 582 3.416 8.269 1 U 8.931e+03 0.00e+00 - 0 45 49 0 >> 583 3.201 8.269 1 U 1.189e+04 0.00e+00 - 0 44 49 0 >> 584 3.022 8.269 1 U 5.528e+03 0.00e+00 - 0 63 49 0 >> 585 8.269 3.022 1 U 2.744e+03 0.00e+00 - 0 49 63 0 >> 586 8.269 3.201 1 U 5.536e+03 0.00e+00 - 0 49 44 0 >> 587 8.269 3.416 1 U 2.264e+03 0.00e+00 - 0 49 45 0 >> 588 2.643 8.269 1 U 2.519e+03 0.00e+00 - 0 81 49 0 >> 589 8.269 2.700 1 U 2.321e+03 0.00e+00 - 0 49 82 0 >> 590 8.269 2.643 1 U 1.688e+03 0.00e+00 - 0 49 81 0 >> 591 2.700 8.149 1 U 2.672e+04 0.00e+00 - 0 82 100 0 >> 592 2.643 8.149 1 U 4.040e+04 0.00e+00 - 0 81 100 0 >> 593 4.608 8.149 1 U 2.417e+04 0.00e+00 - 0 79 100 0 >> 595 8.149 2.643 1 U 2.784e+04 0.00e+00 - 0 100 81 0 >> 596 8.149 2.700 1 U 3.303e+04 0.00e+00 - 0 100 82 0 >> 597 4.094 8.101 1 U 2.475e+04 0.00e+00 - 0 51 77 0 >> 598 8.101 4.094 1 U 1.374e+04 0.00e+00 - 0 77 51 0 >> 599 3.300 8.750 1 U 4.682e+03 0.00e+00 - 0 0 40 0 >> 600 8.750 3.295 1 U 4.631e+03 0.00e+00 - 0 40 0 0 >> 601 8.750 3.201 1 U 2.208e+04 0.00e+00 - 0 40 44 0 >> 602 1.630 8.097 1 U 2.140e+04 0.00e+00 - 0 54 77 0 >> 603 1.400 8.097 1 U 2.433e+04 0.00e+00 - 0 53 77 0 >> 604 1.231 8.102 1 U 4.608e+03 0.00e+00 - 0 58 77 0 >> 605 1.147 8.102 1 U 4.210e+03 0.00e+00 - 0 57 77 0 >> 606 8.102 1.147 1 U 2.324e+03 0.00e+00 - 0 77 57 0 >> 607 8.098 1.231 1 U 3.619e+03 0.00e+00 - 0 77 58 0 >> 608 8.102 1.400 1 U 1.106e+04 0.00e+00 - 0 77 53 0 >> 609 8.102 1.630 1 U 9.668e+03 0.00e+00 - 0 77 54 0 >> 610 1.147 7.169 1 U 6.203e+03 0.00e+00 - 0 57 84 0 >> 611 1.147 7.223 1 U 3.784e+03 0.00e+00 - 0 57 93 0 >> 612 1.147 7.273 1 U 6.548e+03 0.00e+00 - 0 57 85 0 >> 613 1.231 7.169 1 U 5.480e+03 0.00e+00 - 0 58 84 0 >> 614 1.231 7.223 1 U 3.299e+03 0.00e+00 - 0 58 93 0 >> 615 1.231 7.273 1 U 5.062e+03 0.00e+00 - 0 58 85 0 >> 616 1.400 7.169 1 U 1.319e+04 0.00e+00 - 0 53 84 0 >> 617 1.400 7.223 1 U 3.162e+03 0.00e+00 - 0 53 93 0 >> 618 1.400 7.273 1 U 8.102e+03 0.00e+00 - 0 53 85 0 >> 620 1.630 7.169 1 U 1.146e+04 0.00e+00 - 0 54 84 0 >> 621 1.630 7.223 1 U 2.293e+03 0.00e+00 - 0 54 93 0 >> 622 1.630 7.273 1 U 5.954e+03 0.00e+00 - 0 54 85 0 >> 623 3.022 7.169 1 U 6.460e+03 0.00e+00 - 0 63 84 0 >> 626 7.051 1.147 1 U 1.178e+04 0.00e+00 - 0 65 57 0 >> 627 7.056 1.231 1 U 1.154e+04 0.00e+00 - 0 65 58 0 >> 628 7.056 1.400 1 U 4.761e+03 0.00e+00 - 0 65 53 0 >> 630 7.169 1.400 1 U 3.932e+03 0.00e+00 - 0 84 53 0 >> 633 7.169 1.630 1 U 3.098e+03 0.00e+00 - 0 84 54 0 >> 635 7.054 1.630 1 U 5.480e+03 0.00e+00 - 0 65 54 0 >> 636 1.646 7.426 1 U 6.082e+03 0.00e+00 - 0 33 107 0 >> 638 1.646 7.866 1 U 1.752e+04 0.00e+00 - 0 33 131 0 >> 639 1.646 8.038 1 U 1.477e+04 0.00e+00 - 0 33 14 0 >> 640 7.426 1.646 1 U 4.204e+03 0.00e+00 - 0 107 33 0 >> 641 7.864 1.646 1 U 5.817e+03 0.00e+00 - 0 131 33 0 >> 642 8.038 1.646 1 U 9.884e+03 0.00e+00 - 0 14 33 0 >> 644 3.416 8.126 1 U 5.086e+03 0.00e+00 - 0 45 123 0 >> 645 8.126 3.416 1 U 1.533e+03 0.00e+00 - 0 123 45 0 >> 646 2.643 7.426 1 U 1.623e+04 0.00e+00 - 0 81 107 0 >> 647 2.643 7.332 1 U 5.384e+03 0.00e+00 - 0 81 108 0 >> 648 2.643 7.273 1 U 1.523e+04 0.00e+00 - 0 81 85 0 >> 649 2.643 7.169 1 U 7.034e+04 0.00e+00 - 0 81 84 0 >> 650 2.700 7.426 1 U 1.095e+04 0.00e+00 - 0 82 107 0 >> 651 2.700 7.332 1 U 4.259e+03 0.00e+00 - 0 82 108 0 >> 652 2.700 7.273 1 U 1.188e+04 0.00e+00 - 0 82 85 0 >> 653 2.700 7.169 1 U 5.489e+04 0.00e+00 - 0 82 84 0 >> 654 3.047 8.038 1 U 3.568e+03 0.00e+00 - 0 104 14 0 >> 655 4.756 7.426 1 U 6.781e+04 0.00e+00 - 0 102 107 0 >> 656 4.756 7.332 1 U 1.216e+04 0.00e+00 - 0 102 108 0 >> 657 4.608 7.273 1 U 1.668e+04 0.00e+00 - 0 79 85 0 >> 658 4.608 7.169 1 U 7.626e+04 0.00e+00 - 0 79 84 0 >> 660 7.426 2.700 1 U 8.658e+03 0.00e+00 - 0 107 82 0 >> 661 7.426 2.643 1 U 7.249e+03 0.00e+00 - 0 107 81 0 >> 662 7.169 2.643 1 U 3.786e+04 0.00e+00 - 0 84 81 0 >> 663 7.169 2.700 1 U 4.512e+04 0.00e+00 - 0 84 82 0 >> 668 3.047 7.426 1 U 8.047e+04 0.00e+00 - 0 104 107 0 >> 669 3.047 7.560 1 U 2.712e+03 0.00e+00 - 0 104 132 0 >> 670 3.342 7.426 1 U 5.636e+04 0.00e+00 - 0 105 107 0 >> 671 3.342 7.332 1 U 1.056e+04 0.00e+00 - 0 105 108 0 >> 672 3.342 7.565 1 U 2.006e+03 0.00e+00 - 0 105 132 0 >> 673 3.342 8.038 1 U 1.958e+03 0.00e+00 - 0 105 14 0 >> 674 3.047 7.332 1 U 1.416e+04 0.00e+00 - 0 104 108 0 >> 675 7.426 3.342 1 U 1.279e+04 0.00e+00 - 0 107 105 0 >> 676 7.426 3.047 1 U 2.786e+04 0.00e+00 - 0 107 104 0 >> 680 4.676 7.866 1 U 1.595e+04 0.00e+00 - 0 32 131 0 >> 682 4.676 8.038 1 U 7.806e+03 0.00e+00 - 0 32 14 0 >> 683 3.022 7.223 1 U 7.193e+03 0.00e+00 - 0 63 93 0 >> 684 3.022 7.273 1 U 1.049e+04 0.00e+00 - 0 63 85 0 >> 687 4.559 1.646 1 U 7.761e+03 0.00e+00 - 0 42 33 0 >> 688 1.646 4.559 1 U 4.176e+03 0.00e+00 - 0 33 42 0 >> 692 1.630 2.700 1 U 1.638e+03 0.00e+00 - 0 54 82 0 >> 694 1.630 2.643 1 U 1.537e+03 0.00e+00 - 0 54 81 0 >> 696 1.400 2.700 1 U 1.997e+03 0.00e+00 - 0 53 82 0 >> 697 1.400 2.643 1 U 1.712e+03 0.00e+00 - 0 53 81 0 >> 702 4.756 2.700 1 U 2.401e+03 0.00e+00 - 0 102 82 0 >> 703 4.756 2.643 1 U 2.267e+03 0.00e+00 - 0 102 81 0 >> 706 8.269 1.630 1 U 1.920e+04 0.00e+00 - 0 49 54 0 >> 707 8.269 1.400 1 U 1.666e+04 0.00e+00 - 0 49 53 0 >> 708 8.269 1.231 1 U 1.024e+04 0.00e+00 - 0 49 58 0 >> 709 8.269 1.147 1 U 6.974e+03 0.00e+00 - 0 49 57 0 >> 710 6.541 3.022 1 U 5.472e+03 0.00e+00 - 0 0 63 0 >> 711 6.783 3.022 1 U 5.102e+03 0.00e+00 - 0 0 63 0 >> 712 4.094 7.273 1 U 2.122e+03 0.00e+00 - 0 51 85 0 >> 713 4.094 7.169 1 U 3.744e+03 0.00e+00 - 0 51 84 0 >> 714 4.094 7.053 1 U 4.398e+03 0.00e+00 - 0 51 65 0 >> 715 7.046 4.094 1 U 2.392e+03 0.00e+00 - 0 65 51 0 >> 716 7.169 4.608 1 U 1.236e+04 0.00e+00 - 0 84 79 0 >> 717 7.129 7.558 1 U 1.088e+04 0.00e+00 - 0 0 132 0 >> 718 7.125 7.474 1 U 3.254e+04 0.00e+00 - 0 0 133 0 >> 719 7.109 7.426 1 U 2.000e+03 0.00e+00 - 0 0 107 0 >> 720 4.094 8.750 1 U 2.156e+03 0.00e+00 - 0 0 40 0 >> 723 3.047 2.643 1 U 1.850e+03 0.00e+00 - 0 104 81 0 >> 724 3.047 2.700 1 U 2.475e+03 0.00e+00 - 0 104 82 0 >> 726 6.532 1.646 1 U 1.770e+03 0.00e+00 - 0 0 33 0 >> 727 4.676 8.750 1 U 7.328e+04 0.00e+00 - 0 32 40 0 >> 729 1.646 8.750 1 U 4.177e+04 0.00e+00 - 0 33 40 0 >> 730 7.561 7.477 1 U 1.609e+05 0.00e+00 - 0 132 0 0 >> 731 4.676 8.269 1 U 5.994e+03 0.00e+00 - 0 32 49 0 >> 732 7.864 8.750 1 U 3.556e+03 0.00e+00 - 0 131 40 0 >> 733 8.038 8.750 1 U 6.736e+03 0.00e+00 - 0 14 40 0 >> 734 4.559 8.144 1 U 1.028e+04 0.00e+00 - 0 42 0 0 >> 735 4.559 8.122 1 U 1.005e+04 0.00e+00 - 0 42 0 0 >> 736 4.559 8.100 1 U 8.508e+03 0.00e+00 - 0 42 0 0 >> 737 1.630 8.150 1 U 2.154e+03 0.00e+00 - 0 54 100 0 >> 738 3.239 8.126 1 U 3.549e+04 0.00e+00 - 0 127 123 0 >> 740 3.047 8.126 1 U 2.278e+04 0.00e+00 - 0 104 123 0 >> 741 4.756 8.126 1 U 6.508e+04 0.00e+00 - 0 102 123 0 >> 744 3.239 3.238 1 U 6.101e+05 0.00e+00 - 0 127 127 0 >> 745 4.666 3.239 1 U 4.833e+04 0.00e+00 - 0 125 127 0 >> 746 4.559 3.307 1 U 1.035e+04 0.00e+00 - 0 42 128 0 >> 747 4.666 3.418 1 U 2.571e+03 0.00e+00 - 0 125 45 0 >> 748 7.426 8.101 1 U 3.278e+03 0.00e+00 - 0 107 77 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 7191.66 Hz . . . 4.76 . . 34166 1 >> 2 . . H 1 H-aliphatic . folded 7191.66 Hz . . . 4.76 . . 34166 1 >> >> stop_ >> >>save_ >> ; save_