data_34198 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; mf2 ; _BMRB_accession_number 34198 _BMRB_flat_file_name bmr34198.str _Entry_type original _Submission_date 2017-11-10 _Accession_date 2017-11-10 _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 Calvanese L. . . 2 Falcigno L. . . 3 D'Auria G. . . 4 Coppola F. . . 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" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-01-12 original BMRB . stop_ _Original_release_date 2018-01-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; mf2 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Calvanese L. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CYS-ARG-PRO-LEU-TRP-THR-ALA-CYS-GLY _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 1007.210 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 9 _Mol_residue_sequence ; CRPLWTACG ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 ARG 3 PRO 4 LEU 5 TRP 6 THR 7 ALA 8 CYS 9 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 '1.4 mM 1H mf2, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.4 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' 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_ ######################### # 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_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_1H-1H_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _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 pH 4.7 . pH pressure 1 . Pa 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 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 TOCSY' '2D 1H-1H NOESY' '2D 1H-1H ROESY' 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 CYS HA H 4.458 0.020 1 2 1 1 CYS HB2 H 3.194 0.020 1 3 1 1 CYS HB3 H 3.194 0.020 1 4 2 2 ARG H H 8.408 0.020 1 5 2 2 ARG HA H 4.885 0.020 1 6 2 2 ARG HB2 H 1.910 0.020 1 7 2 2 ARG HB3 H 1.910 0.020 1 8 2 2 ARG HG2 H 1.620 0.020 1 9 2 2 ARG HG3 H 1.620 0.020 1 10 2 2 ARG HD2 H 2.945 0.020 1 11 2 2 ARG HD3 H 2.945 0.020 1 12 2 2 ARG HH11 H 6.971 0.020 1 13 2 2 ARG HH12 H 6.971 0.020 1 14 3 3 PRO HA H 4.286 0.020 1 15 3 3 PRO HB2 H 2.140 0.020 2 16 3 3 PRO HB3 H 2.344 0.020 2 17 3 3 PRO HG2 H 1.902 0.020 1 18 3 3 PRO HG3 H 1.902 0.020 1 19 3 3 PRO HD2 H 3.619 0.020 2 20 3 3 PRO HD3 H 3.825 0.020 2 21 4 4 LEU H H 8.523 0.020 1 22 4 4 LEU HA H 4.074 0.020 1 23 4 4 LEU HB2 H 1.554 0.020 2 24 4 4 LEU HB3 H 2.002 0.020 2 25 4 4 LEU HG H 1.764 0.020 1 26 4 4 LEU HD1 H 0.867 0.020 2 27 4 4 LEU HD2 H 0.917 0.020 2 28 5 5 TRP H H 8.187 0.020 1 29 5 5 TRP HA H 4.967 0.020 1 30 5 5 TRP HB2 H 3.058 0.020 2 31 5 5 TRP HB3 H 3.296 0.020 2 32 5 5 TRP HD1 H 7.309 0.020 1 33 5 5 TRP HE1 H 10.181 0.020 1 34 5 5 TRP HE3 H 7.730 0.020 1 35 5 5 TRP HZ2 H 7.470 0.020 1 36 5 5 TRP HH2 H 7.203 0.020 1 37 6 6 THR H H 8.179 0.020 1 38 6 6 THR HA H 4.242 0.020 1 39 6 6 THR HG2 H 1.157 0.020 1 40 7 7 ALA H H 7.889 0.020 1 41 7 7 ALA HA H 4.283 0.020 1 42 7 7 ALA HB H 1.314 0.020 1 43 8 8 CYS H H 7.497 0.020 1 44 8 8 CYS HA H 4.647 0.020 1 45 8 8 CYS HB2 H 3.225 0.020 2 46 8 8 CYS HB3 H 2.948 0.020 2 47 9 9 GLY H H 8.558 0.020 1 48 9 9 GLY HA2 H 3.930 0.020 1 49 9 9 GLY HA3 H 3.930 0.020 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H ROESY' _Number_of_spectral_dimensions 1 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 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 34198 >> _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 3 >> _Spectral_peak_list.Experiment_name '2D 1H-1H ROESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 1 >> _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 7.470 10.181 0 U -2.386e+04 0.00e+00 - 0 82 83 0 >># HZ2/HE1 W5 >> 3 7.306 10.181 0 U -4.810e+04 0.00e+00 - 0 81 83 0 >># HD1/HE1 W5 >> 4 7.203 10.181 0 U -4.090e+03 0.00e+00 - 0 88 83 0 >># HH2/HE1 W5 >> 5 3.064 10.181 0 U -1.194e+03 0.00e+00 - 0 36 83 0 >># HB3/HE1 W5 >> 6 7.730 10.181 0 U -1.924e+03 0.00e+00 - 0 95 83 0 >># HE3/HE1 W5 >> 7 3.296 10.181 0 U -3.078e+02 0.00e+00 - 0 35 83 0 >># HB2/HE1 W5 >> 8 8.187 10.181 0 U -9.606e+02 0.00e+00 - 0 34 83 0 >># H/HE1 W5 >> 9 4.967 10.181 0 U -3.903e+02 0.00e+00 - 0 33 83 0 >># HA/HE1 W5 >> 11 3.825 3.633 0 U -4.544e+04 0.00e+00 - 0 73 75 0 >># HD2/HD3 P3 >> 12 4.885 3.633 0 U -6.184e+03 0.00e+00 - 0 29 75 0 >># HA R2/HD3 P3 >> 13 1.953 3.633 0 U -5.012e+03 0.00e+00 - 0 78 75 0 >># HG/HD3 P3 >> 14 2.140 3.633 0 U -1.893e+03 0.00e+00 - 0 77 75 0 >># HB3/HD3 P3 >> 15 4.286 3.633 0 U -1.015e+04 0.00e+00 - 0 94 75 0 >># HA/HD3 P3 >> 16 2.344 3.633 0 U -7.653e+02 0.00e+00 - 0 76 75 0 >># HB2/HD3 P3 >> 18 7.683 3.399 0 U -2.063e+03 0.00e+00 - 0 50 51 0 >># H/HB 10 >> 19 4.771 3.399 0 U -3.748e+02 0.00e+00 - 0 49 51 0 >># HA/HB 10 >> 21 3.301 3.084 0 U -8.199e+04 0.00e+00 - 0 42 43 0 >># HB/HB2 7 >> 22 8.040 3.084 0 U -6.744e+02 0.00e+00 - 0 39 43 0 >># H/HB2 7 >> 23 4.588 3.084 0 U -1.036e+03 0.00e+00 - 0 38 43 0 >># HA/HB2 7 >> 25 1.490 8.151 0 U -4.458e+03 0.00e+00 - 0 99 100 0 >># ?/H 20 >> 27 1.554 0.917 0 U -5.159e+04 0.00e+00 - 0 15 92 0 >># HB3/HD1 L4 >> 29 2.002 0.917 0 U -3.500e+04 0.00e+00 - 0 14 92 0 >># HB2/HD1 L4 >> 30 8.523 0.917 0 U -3.095e+03 0.00e+00 - 0 12 92 0 >># H/HD1 L4 >> 31 4.074 0.917 0 U -9.902e+03 0.00e+00 - 0 11 92 0 >># HA/HD1 L4 >> 32 1.764 0.917 0 U -3.939e+03 0.00e+00 - 0 93 92 0 >># HG/HD1 L4 >> 34 1.620 2.945 0 U -1.539e+04 0.00e+00 - 0 32 63 0 >># HG/HD R2 >> 35 1.910 2.945 0 U -1.144e+04 0.00e+00 - 0 31 63 0 >># HB/HD R2 >> 36 8.402 2.945 0 U -6.110e+02 0.00e+00 - 0 30 63 0 >># H/HD R2 >> 37 4.885 2.945 0 U -3.942e+03 0.00e+00 - 0 29 63 0 >># HA/HD R2 >> 38 6.971 2.945 0 U -1.529e+04 0.00e+00 - 0 64 63 0 >># HH1/HD R2 >> 39 0.917 1.554 0 U -4.069e+04 0.00e+00 - 0 92 15 0 >># HD1/HB3 L4 >> 41 0.867 1.554 0 U -4.894e+04 0.00e+00 - 0 91 15 0 >># HD2/HB3 L4 >> 42 2.002 1.554 0 U -3.608e+04 0.00e+00 - 0 14 15 0 >># HB2/HB3 L4 >> 43 7.306 1.554 0 U -4.192e+03 0.00e+00 - 0 81 15 0 >># HD1 W5/HB3 L4 >> 44 8.523 1.554 0 U -1.727e+03 0.00e+00 - 0 12 15 0 >># H/HB3 L4 >> 45 4.074 1.554 0 U -1.459e+04 0.00e+00 - 0 11 15 0 >># HA/HB3 L4 >> 47 8.178 1.554 0 U -4.172e+03 0.00e+00 - 0 68 15 0 >># H T6/HB3 L4 >> 48 1.764 1.554 0 U -1.218e+04 0.00e+00 - 0 93 15 0 >># HG/HB3 L4 >> 49 2.945 1.620 0 U -1.111e+04 0.00e+00 - 0 63 32 0 >># HD/HG R2 >> 51 1.910 1.620 0 U -4.520e+04 0.00e+00 - 0 31 32 0 >># HB/HG R2 >> 52 8.402 1.620 0 U -1.686e+03 0.00e+00 - 0 30 32 0 >># H/HG R2 >> 53 4.885 1.620 0 U -5.277e+03 0.00e+00 - 0 29 32 0 >># HA/HG R2 >> 54 6.971 1.620 0 U -3.088e+03 0.00e+00 - 0 64 32 0 >># HH1/HG R2 >> 55 10.181 7.470 0 U -1.284e+04 0.00e+00 - 0 83 82 0 >># HE1/HZ2 W5 >> 57 7.306 7.470 0 U -9.338e+03 0.00e+00 - 0 81 82 0 >># HD1/HZ2 W5 >> 60 7.730 7.470 0 U -7.777e+03 0.00e+00 - 0 95 82 0 >># HE3/HZ2 W5 >> 61 3.296 7.470 0 U -1.104e+03 0.00e+00 - 0 35 82 0 >># HB2/HZ2 W5 >> 62 8.187 7.470 0 U -2.939e+03 0.00e+00 - 0 34 82 0 >># H/HZ2 W5 >> 63 4.967 7.470 0 U -5.095e+03 0.00e+00 - 0 33 82 0 >># HA/HZ2 W5 >> 64 3.399 7.683 0 U -3.250e+03 0.00e+00 - 0 51 50 0 >># HB/H 10 >> 66 4.771 7.683 0 U -1.461e+03 0.00e+00 - 0 49 50 0 >># HA/H 10 >> 67 3.084 3.301 0 U -2.216e+04 0.00e+00 - 0 43 42 0 >># HB2/HB 7 >> 69 8.040 3.301 0 U -9.467e+02 0.00e+00 - 0 39 42 0 >># H/HB 7 >> 70 4.588 3.301 0 U -2.561e+03 0.00e+00 - 0 38 42 0 >># HA/HB 7 >> 71 0.917 0.867 0 U -6.586e+04 0.00e+00 - 0 92 91 0 >># HD1/HD2 L4 >> 72 1.554 0.867 0 U -8.451e+04 0.00e+00 - 0 15 91 0 >># HB3/HD2 L4 >> 75 8.523 0.867 0 U -2.483e+03 0.00e+00 - 0 12 91 0 >># H/HD2 L4 >> 76 4.074 0.867 0 U -3.360e+04 0.00e+00 - 0 11 91 0 >># HA/HD2 L4 >> 77 1.764 0.867 0 U -1.355e+03 0.00e+00 - 0 93 91 0 >># HG/HD2 L4 >> 79 1.729 7.224 0 U -1.191e+03 0.00e+00 - 0 98 62 0 >># HB/H 12 >> 80 3.174 7.224 0 U -6.407e+03 0.00e+00 - 0 61 62 0 >># HA/H 12 >> 81 0.917 2.002 0 U -1.414e+04 0.00e+00 - 0 92 14 0 >># HD1/HB2 L4 >> 82 1.554 2.002 0 U -4.255e+04 0.00e+00 - 0 15 14 0 >># HB3/HB2 L4 >> 83 0.867 2.002 0 U -9.750e+03 0.00e+00 - 0 91 14 0 >># HD2/HB2 L4 >> 85 7.306 2.002 0 U -3.023e+03 0.00e+00 - 0 81 14 0 >># HD1 W5/HB2 L4 >> 86 8.523 2.002 0 U -1.137e+03 0.00e+00 - 0 12 14 0 >># H/HB2 L4 >> 87 4.074 2.002 0 U -7.416e+03 0.00e+00 - 0 11 14 0 >># HA/HB2 L4 >> 90 2.945 1.910 0 U -1.119e+04 0.00e+00 - 0 63 31 0 >># HD/HB R2 >> 91 1.620 1.910 0 U -3.813e+04 0.00e+00 - 0 32 31 0 >># HG/HB R2 >> 93 8.402 1.910 0 U -9.063e+02 0.00e+00 - 0 30 31 0 >># H/HB R2 >> 94 4.885 1.910 0 U -9.654e+03 0.00e+00 - 0 29 31 0 >># HA/HB R2 >> 95 6.971 1.910 0 U -2.406e+03 0.00e+00 - 0 64 31 0 >># HH1/HB R2 >> 96 10.181 7.306 0 U -3.711e+04 0.00e+00 - 0 83 81 0 >># HE1/HD1 W5 >> 97 1.554 7.306 0 U -4.636e+03 0.00e+00 - 0 15 81 0 >># HB3 L4/HD1 W5 >> 98 7.470 7.306 0 U -1.394e+04 0.00e+00 - 0 82 81 0 >># HZ2/HD1 W5 >> 99 2.002 7.306 0 U -7.260e+03 0.00e+00 - 0 14 81 0 >># HB2 L4/HD1 W5 >> 102 1.168 7.306 0 U -1.078e+04 0.00e+00 - 0 96 81 0 >># HG2 T6/HD1 W5 >> 103 3.064 7.306 0 U -9.004e+03 0.00e+00 - 0 36 81 0 >># HB3/HD1 W5 >> 104 7.730 7.306 0 U -7.004e+03 0.00e+00 - 0 95 81 0 >># HE3/HD1 W5 >> 105 3.296 7.306 0 U -1.382e+04 0.00e+00 - 0 35 81 0 >># HB2/HD1 W5 >> 106 8.187 7.306 0 U -1.008e+04 0.00e+00 - 0 34 81 0 >># H/HD1 W5 >> 107 4.967 7.306 0 U -2.401e+04 0.00e+00 - 0 33 81 0 >># HA/HD1 W5 >> 108 3.633 3.825 0 U -5.407e+04 0.00e+00 - 0 75 73 0 >># HD3/HD2 P3 >> 110 4.885 3.825 0 U -3.755e+04 0.00e+00 - 0 29 73 0 >># HA R2/HD2 P3 >> 111 1.953 3.825 0 U -9.528e+03 0.00e+00 - 0 78 73 0 >># HG/HD2 P3 >> 112 2.140 3.825 0 U -1.152e+04 0.00e+00 - 0 77 73 0 >># HB3/HD2 P3 >> 113 4.286 3.825 0 U -1.442e+04 0.00e+00 - 0 94 73 0 >># HA/HD2 P3 >> 114 2.344 3.825 0 U -2.225e+03 0.00e+00 - 0 76 73 0 >># HB2/HD2 P3 >> 115 3.399 4.771 0 U -1.724e+02 0.00e+00 - 0 51 49 0 >># HB/HA 10 >> 116 7.683 4.771 0 U -1.340e+03 0.00e+00 - 0 50 49 0 >># H/HA 10 >> 118 7.224 1.729 0 U -4.429e+03 0.00e+00 - 0 62 98 0 >># H/HB 12 >> 120 3.174 1.729 0 U -7.662e+03 0.00e+00 - 0 61 98 0 >># HA/HB 12 >> 121 7.224 3.174 0 U -7.369e+03 0.00e+00 - 0 62 61 0 >># H/HA 12 >> 122 1.729 3.174 0 U -6.584e+03 0.00e+00 - 0 98 61 0 >># HB/HA 12 >> 124 0.917 8.523 0 U -4.831e+03 0.00e+00 - 0 92 12 0 >># HD1/H L4 >> 125 1.554 8.523 0 U -3.535e+03 0.00e+00 - 0 15 12 0 >># HB3/H L4 >> 126 0.867 8.523 0 U -6.795e+03 0.00e+00 - 0 91 12 0 >># HD2/H L4 >> 127 2.002 8.523 0 U -1.893e+03 0.00e+00 - 0 14 12 0 >># HB2/H L4 >> 129 4.074 8.529 0 U -1.279e+04 0.00e+00 - 0 11 12 0 >># HA/H L4 >> 130 4.286 8.523 0 U -2.227e+04 0.00e+00 - 0 94 12 0 >># HA P3/H L4 >> 131 8.187 8.523 0 U -2.216e+03 0.00e+00 - 0 34 12 0 >># H W5/H L4 >> 133 3.084 8.040 0 U -1.620e+03 0.00e+00 - 0 43 39 0 >># HB2/H 7 >> 134 3.301 8.040 0 U -1.715e+03 0.00e+00 - 0 42 39 0 >># HB/H 7 >> 136 4.588 8.040 0 U -1.478e+03 0.00e+00 - 0 38 39 0 >># HA/H 7 >> 137 2.945 8.402 0 U -2.047e+03 0.00e+00 - 0 63 30 0 >># HD/H R2 >> 138 1.620 8.402 0 U -5.675e+03 0.00e+00 - 0 32 30 0 >># HG/H R2 >> 139 1.910 8.402 0 U -1.714e+03 0.00e+00 - 0 31 30 0 >># HB/H R2 >> 141 3.213 8.402 0 U -1.021e+04 0.00e+00 - 0 80 30 0 >># HB C1/H R2 >> 142 4.885 8.402 0 U -4.662e+03 0.00e+00 - 0 29 30 0 >># HA/H R2 >> 143 4.458 8.402 0 U -5.024e+04 0.00e+00 - 0 79 30 0 >># HA C1/H R2 >> 144 6.971 8.402 0 U -1.390e+03 0.00e+00 - 0 64 30 0 >># HH1/H R2 >> 145 10.181 7.203 0 U -1.384e+03 0.00e+00 - 0 83 88 0 >># HE1/HH2 W5 >> 146 7.470 7.203 0 U -1.212e+04 0.00e+00 - 0 82 88 0 >># HZ2/HH2 W5 >> 147 7.306 7.203 0 U -2.108e+03 0.00e+00 - 0 81 88 0 >># HD1/HH2 W5 >> 149 3.064 7.203 0 U -8.045e+02 0.00e+00 - 0 36 88 0 >># HB3/HH2 W5 >> 150 7.730 7.203 0 U -4.246e+04 0.00e+00 - 0 95 88 0 >># HE3/HH2 W5 >> 151 3.296 7.203 0 U -5.194e+02 0.00e+00 - 0 35 88 0 >># HB2/HH2 W5 >> 152 8.187 7.203 0 U -6.315e+02 0.00e+00 - 0 34 88 0 >># H/HH2 W5 >> 154 8.402 3.213 0 U -2.072e+03 0.00e+00 - 0 30 80 0 >># H R2/HB C1 >> 156 4.458 3.213 0 U -6.759e+04 0.00e+00 - 0 79 80 0 >># HA/HB C1 >> 158 1.482 7.809 0 U -2.313e+03 0.00e+00 - 0 97 48 0 >># HB/H 9 >> 159 4.319 7.809 0 U -1.191e+03 0.00e+00 - 0 47 48 0 >># HA/H 9 >> 160 7.809 1.482 0 U -2.015e+02 0.00e+00 - 0 48 97 0 >># H/HB 9 >> 163 3.064 7.730 0 U -4.422e+03 0.00e+00 - 0 36 90 0 >># HB3 W5/HE3 >> 164 7.673 7.673 0 U -5.360e+04 0.00e+00 - 0 70 70 0 >># H/H 15 >> 165 4.171 7.673 0 U -1.363e+03 0.00e+00 - 0 69 70 0 >># HA/H 15 >> 166 2.948 2.948 0 U -1.072e+06 0.00e+00 - 0 59 59 0 >># HB3/HB3 C8 >> 167 3.225 2.948 0 U -5.176e+04 0.00e+00 - 0 58 59 0 >># HB2/HB3 C8 >> 168 8.558 2.948 0 U -1.387e+03 0.00e+00 - 0 10 59 0 >># H G9/HB3 C8 >> 169 7.497 2.948 0 U -4.577e+03 0.00e+00 - 0 57 59 0 >># H/HB3 C8 >> 170 4.647 2.948 0 U -3.602e+03 0.00e+00 - 0 56 59 0 >># HA/HB3 C8 >> 171 0.917 4.074 0 U -8.170e+03 0.00e+00 - 0 92 11 0 >># HD1/HA L4 >> 172 1.554 4.074 0 U -1.413e+04 0.00e+00 - 0 15 11 0 >># HB3/HA L4 >> 173 0.867 4.074 0 U -2.735e+04 0.00e+00 - 0 91 11 0 >># HD2/HA L4 >> 174 2.002 4.074 0 U -4.021e+03 0.00e+00 - 0 14 11 0 >># HB2/HA L4 >> 175 8.523 4.074 0 U -6.281e+03 0.00e+00 - 0 12 11 0 >># H/HA L4 >> 177 8.187 4.074 0 U -3.608e+03 0.00e+00 - 0 34 11 0 >># H W5/HA L4 >> 180 3.301 4.588 0 U -2.142e+03 0.00e+00 - 0 42 38 0 >># HB/HA 7 >> 181 8.040 4.588 0 U -4.419e+02 0.00e+00 - 0 39 38 0 >># H/HA 7 >> 183 3.633 4.885 0 U -2.925e+02 0.00e+00 - 0 75 29 0 >># HD3 P3/HA R2 >> 184 2.945 4.885 0 U -1.147e+03 0.00e+00 - 0 63 29 0 >># HD/HA R2 >> 185 1.620 4.885 0 U -1.498e+03 0.00e+00 - 0 32 29 0 >># HG/HA R2 >> 186 1.910 4.885 0 U -1.269e+03 0.00e+00 - 0 31 29 0 >># HB/HA R2 >> 187 3.825 4.885 0 U -4.274e+02 0.00e+00 - 0 73 29 0 >># HD2 P3/HA R2 >> 188 8.402 4.885 0 U -9.169e+02 0.00e+00 - 0 30 29 0 >># H/HA R2 >> 190 6.971 4.885 0 U -6.797e+02 0.00e+00 - 0 64 29 0 >># HH1/HA R2 >> 191 8.402 4.458 0 U -3.875e+03 0.00e+00 - 0 30 79 0 >># H R2/HA C1 >> 192 3.213 4.458 0 U -1.431e+03 0.00e+00 - 0 80 79 0 >># HB/HA C1 >> 194 8.178 4.458 0 U -2.236e+03 0.00e+00 - 0 68 79 0 >># H T6/HA C1 >> 195 8.151 1.490 0 U -6.033e+03 0.00e+00 - 0 100 99 0 >># H/? 20 >> 197 7.809 4.319 0 U -2.289e+03 0.00e+00 - 0 48 47 0 >># H/HA 9 >> 198 1.482 4.319 0 U -1.354e+04 0.00e+00 - 0 97 47 0 >># HB/HA 9 >> 202 8.178 1.168 0 U -7.414e+03 0.00e+00 - 0 68 96 0 >># H/HG2 T6 >> 203 4.236 1.168 0 U -1.166e+05 0.00e+00 - 0 67 96 0 >># HA/HG2 T6 >> 204 7.673 4.171 0 U -1.883e+03 0.00e+00 - 0 70 69 0 >># H/HA 15 >> 207 3.225 3.225 0 U -4.379e+05 0.00e+00 - 0 58 58 0 >># HB2/HB2 C8 >> 208 8.558 3.225 0 U -1.601e+02 0.00e+00 - 0 10 58 0 >># H G9/HB2 C8 >> 209 7.497 3.225 0 U -2.292e+03 0.00e+00 - 0 57 58 0 >># H/HB2 C8 >> 211 2.948 8.558 0 U -5.495e+03 0.00e+00 - 0 59 10 0 >># HB3 C8/H G9 >> 212 3.225 8.558 0 U -4.790e+03 0.00e+00 - 0 58 10 0 >># HB2 C8/H G9 >> 214 3.930 8.558 0 U -3.529e+04 0.00e+00 - 0 9 10 0 >># HA/H G9 >> 215 4.647 8.558 0 U -2.074e+04 0.00e+00 - 0 56 10 0 >># HA C8/H G9 >> 216 10.181 3.064 0 U -6.571e+01 0.00e+00 - 0 83 36 0 >># HE1/HB3 W5 >> 217 7.470 3.064 0 U -3.294e+03 0.00e+00 - 0 82 36 0 >># HZ2/HB3 W5 >> 218 7.306 3.064 0 U -3.033e+03 0.00e+00 - 0 81 36 0 >># HD1/HB3 W5 >> 219 7.203 3.064 0 U -2.354e+03 0.00e+00 - 0 88 36 0 >># HH2/HB3 W5 >> 221 7.730 3.064 0 U -2.276e+03 0.00e+00 - 0 95 36 0 >># HE3/HB3 W5 >> 222 3.296 3.064 0 U 6.319e+04 0.00e+00 - 0 35 36 0 >># HB2/HB3 W5 >> 223 8.187 3.064 0 U -1.073e+03 0.00e+00 - 0 34 36 0 >># H/HB3 W5 >> 224 4.967 3.064 0 U -2.164e+03 0.00e+00 - 0 33 36 0 >># HA/HB3 W5 >> 226 3.938 8.522 0 U -1.396e+04 0.00e+00 - 0 27 28 0 >># HA/H 4 >> 228 10.291 7.493 0 U -7.744e+02 0.00e+00 - 0 85 86 0 >># HE1/HZ2 18 >> 229 7.254 7.493 0 U -1.529e+05 0.00e+00 - 0 84 86 0 >># HD1/HZ2 18 >> 230 3.633 1.953 0 U -2.230e+03 0.00e+00 - 0 75 78 0 >># HD3/HG P3 >> 231 3.825 1.953 0 U -2.845e+03 0.00e+00 - 0 73 78 0 >># HD2/HG P3 >> 233 2.140 1.953 0 U -2.419e+04 0.00e+00 - 0 77 78 0 >># HB3/HG P3 >> 234 4.286 1.953 0 U -6.318e+03 0.00e+00 - 0 94 78 0 >># HA/HG P3 >> 235 2.344 1.953 0 U -2.213e+04 0.00e+00 - 0 76 78 0 >># HB2/HG P3 >> 236 8.558 3.930 0 U -5.188e+04 0.00e+00 - 0 10 9 0 >># H/HA G9 >> 239 7.497 1.303 0 U -2.184e+03 0.00e+00 - 0 57 46 0 >># H C8/HB A7 >> 240 7.886 1.303 0 U -2.973e+03 0.00e+00 - 0 45 46 0 >># H/HB A7 >> 241 4.283 1.303 0 U -8.048e+03 0.00e+00 - 0 44 46 0 >># HA/HB A7 >> 242 10.181 7.730 0 U -1.095e+03 0.00e+00 - 0 83 95 0 >># HE1/HE3 W5 >> 243 1.554 7.730 0 U -8.254e+03 0.00e+00 - 0 15 95 0 >># HB3 L4/HE3 W5 >> 244 7.470 7.730 0 U -8.201e+03 0.00e+00 - 0 82 95 0 >># HZ2/HE3 W5 >> 245 7.306 7.730 0 U -4.532e+03 0.00e+00 - 0 81 95 0 >># HD1/HE3 W5 >> 246 7.203 7.730 0 U -5.901e+03 0.00e+00 - 0 88 95 0 >># HH2/HE3 W5 >> 247 3.064 7.730 0 U -4.422e+03 0.00e+00 - 0 36 95 0 >># HB3/HE3 W5 >> 249 3.296 7.730 0 U -1.203e+04 0.00e+00 - 0 35 95 0 >># HB2/HE3 W5 >> 250 8.187 7.730 0 U -4.261e+03 0.00e+00 - 0 34 95 0 >># H/HE3 W5 >> 251 4.967 7.730 0 U -8.989e+03 0.00e+00 - 0 33 95 0 >># HA/HE3 W5 >> 252 1.554 8.178 0 U -7.081e+03 0.00e+00 - 0 15 68 0 >># HB3 L4/H T6 >> 253 4.458 8.178 0 U -2.928e+03 0.00e+00 - 0 79 68 0 >># HA C1/H T6 >> 254 1.168 8.178 0 U -1.092e+04 0.00e+00 - 0 96 68 0 >># HG2/H T6 >> 256 7.886 8.178 0 U -9.894e+03 0.00e+00 - 0 45 68 0 >># H A7/H T6 >> 257 4.236 8.178 0 U -2.900e+03 0.00e+00 - 0 67 68 0 >># HA/H T6 >> 258 1.764 8.178 0 U -3.390e+03 0.00e+00 - 0 93 68 0 >># HG L4/H T6 >> 259 4.967 8.178 0 U -4.466e+03 0.00e+00 - 0 33 68 0 >># HA W5/H T6 >> 260 2.948 7.497 0 U -8.320e+03 0.00e+00 - 0 59 57 0 >># HB3/H C8 >> 261 3.225 7.497 0 U -5.091e+03 0.00e+00 - 0 58 57 0 >># HB2/H C8 >> 262 1.303 7.497 0 U -1.120e+04 0.00e+00 - 0 46 57 0 >># HB A7/H C8 >> 263 7.497 7.497 0 U -2.668e+06 0.00e+00 - 0 57 57 0 >># H/H C8 >> 264 4.647 7.497 0 U -7.089e+03 0.00e+00 - 0 56 57 0 >># HA/H C8 >> 265 4.283 7.497 0 U -7.349e+03 0.00e+00 - 0 44 57 0 >># HA A7/H C8 >> 267 8.718 1.723 0 U -1.957e+02 0.00e+00 - 0 7 8 0 >># H/HB 1 >> 268 4.128 1.723 0 U -4.626e+03 0.00e+00 - 0 6 8 0 >># HA/HB 1 >> 270 10.181 3.296 0 U -2.738e+02 0.00e+00 - 0 83 35 0 >># HE1/HB2 W5 >> 271 7.470 3.296 0 U -3.676e+03 0.00e+00 - 0 82 35 0 >># HZ2/HB2 W5 >> 272 7.306 3.296 0 U -6.197e+03 0.00e+00 - 0 81 35 0 >># HD1/HB2 W5 >> 273 7.203 3.296 0 U -2.807e+03 0.00e+00 - 0 88 35 0 >># HH2/HB2 W5 >> 274 3.064 3.296 0 U -2.335e+04 0.00e+00 - 0 36 35 0 >># HB3/HB2 W5 >> 275 7.730 3.296 0 U -4.803e+03 0.00e+00 - 0 95 35 0 >># HE3/HB2 W5 >> 276 3.296 3.296 0 U -2.277e+05 0.00e+00 - 0 35 35 0 >># HB2/HB2 W5 >> 277 8.187 3.296 0 U -2.612e+03 0.00e+00 - 0 34 35 0 >># H/HB2 W5 >> 278 4.967 3.296 0 U -3.293e+03 0.00e+00 - 0 33 35 0 >># HA/HB2 W5 >> 279 8.522 3.938 0 U -3.388e+04 0.00e+00 - 0 28 27 0 >># H/HA 4 >> 281 7.493 10.291 0 U -7.326e+03 0.00e+00 - 0 86 85 0 >># HZ2/HE1 18 >> 283 7.254 10.291 0 U -1.550e+04 0.00e+00 - 0 84 85 0 >># HD1/HE1 18 >> 284 3.633 2.140 0 U -9.277e+03 0.00e+00 - 0 75 77 0 >># HD3/HB3 P3 >> 285 3.825 2.140 0 U -7.126e+03 0.00e+00 - 0 73 77 0 >># HD2/HB3 P3 >> 288 4.286 2.140 0 U -7.654e+03 0.00e+00 - 0 94 77 0 >># HA/HB3 P3 >> 289 2.344 2.140 0 U -1.027e+04 0.00e+00 - 0 76 77 0 >># HB2/HB3 P3 >> 290 1.723 8.718 0 U -9.727e+02 0.00e+00 - 0 8 7 0 >># HB/H 1 >> 292 4.128 8.718 0 U -2.156e+03 0.00e+00 - 0 6 7 0 >># HA/H 1 >> 293 1.559 8.718 0 U -2.253e+03 0.00e+00 - 0 87 7 0 >># ?/H 1 >> 294 1.303 7.886 0 U -2.378e+04 0.00e+00 - 0 46 45 0 >># HB/H A7 >> 295 8.178 7.886 0 U -1.344e+04 0.00e+00 - 0 68 45 0 >># H T6/H A7 >> 297 4.283 7.886 0 U -1.359e+04 0.00e+00 - 0 44 45 0 >># HA/H A7 >> 298 3.633 4.286 0 U -4.235e+02 0.00e+00 - 0 75 94 0 >># HD3/HA P3 >> 300 8.523 4.286 0 U -1.124e+04 0.00e+00 - 0 12 94 0 >># H L4/HA P3 >> 301 1.953 4.286 0 U -4.744e+03 0.00e+00 - 0 78 94 0 >># HG/HA P3 >> 302 2.140 4.286 0 U -2.435e+03 0.00e+00 - 0 77 94 0 >># HB3/HA P3 >> 304 2.344 4.286 0 U -4.170e+04 0.00e+00 - 0 76 94 0 >># HB2/HA P3 >> 305 1.168 4.236 0 U -4.156e+04 0.00e+00 - 0 96 67 0 >># HG2/HA T6 >> 306 8.178 4.236 0 U -1.112e+04 0.00e+00 - 0 68 67 0 >># H/HA T6 >> 308 2.948 4.647 0 U -3.018e+03 0.00e+00 - 0 59 56 0 >># HB3/HA C8 >> 309 3.225 4.647 0 U -1.122e+03 0.00e+00 - 0 58 56 0 >># HB2/HA C8 >> 310 8.558 4.647 0 U -6.383e+02 0.00e+00 - 0 10 56 0 >># H G9/HA C8 >> 311 7.497 4.647 0 U -1.786e+03 0.00e+00 - 0 57 56 0 >># H/HA C8 >> 313 1.723 4.128 0 U -4.281e+03 0.00e+00 - 0 8 6 0 >># HB/HA 1 >> 314 8.718 4.128 0 U -5.494e+02 0.00e+00 - 0 7 6 0 >># H/HA 1 >> 316 1.559 4.128 0 U -4.452e+03 0.00e+00 - 0 87 6 0 >># ?/HA 1 >> 317 1.723 1.559 0 U -1.531e+03 0.00e+00 - 0 8 87 0 >># HB/? 1 >> 319 4.128 1.559 0 U -7.840e+03 0.00e+00 - 0 6 87 0 >># HA/? 1 >> 321 10.181 8.187 0 U -9.292e+02 0.00e+00 - 0 83 34 0 >># HE1/H W5 >> 322 7.470 8.187 0 U -2.888e+03 0.00e+00 - 0 82 34 0 >># HZ2/H W5 >> 323 2.002 8.187 0 U -4.140e+03 0.00e+00 - 0 14 34 0 >># HB2 L4/H W5 >> 324 7.306 8.187 0 U -8.977e+03 0.00e+00 - 0 81 34 0 >># HD1/H W5 >> 325 8.523 8.187 0 U -3.127e+03 0.00e+00 - 0 12 34 0 >># H L4/H W5 >> 326 7.203 8.187 0 U -3.627e+03 0.00e+00 - 0 88 34 0 >># HH2/H W5 >> 327 4.074 8.187 0 U -8.211e+03 0.00e+00 - 0 11 34 0 >># HA L4/H W5 >> 328 3.064 8.187 0 U -8.097e+03 0.00e+00 - 0 36 34 0 >># HB3/H W5 >> 329 7.730 8.187 0 U -2.343e+03 0.00e+00 - 0 95 34 0 >># HE3/H W5 >> 330 3.296 8.187 0 U -6.764e+03 0.00e+00 - 0 35 34 0 >># HB2/H W5 >> 332 4.967 8.187 0 U -3.329e+04 0.00e+00 - 0 33 34 0 >># HA/H W5 >> 334 10.291 7.254 0 U -7.882e+02 0.00e+00 - 0 85 84 0 >># HE1/HD1 18 >> 336 3.633 2.344 0 U -4.347e+02 0.00e+00 - 0 75 76 0 >># HD3/HB2 P3 >> 337 3.825 2.344 0 U -1.682e+03 0.00e+00 - 0 73 76 0 >># HD2/HB2 P3 >> 338 1.953 2.344 0 U -1.377e+04 0.00e+00 - 0 78 76 0 >># HG/HB2 P3 >> 340 4.286 2.344 0 U -3.415e+04 0.00e+00 - 0 94 76 0 >># HA/HB2 P3 >> 342 1.303 4.283 0 U -2.025e+04 0.00e+00 - 0 46 44 0 >># HB/HA A7 >> 343 7.497 4.283 0 U -8.101e+03 0.00e+00 - 0 57 44 0 >># H C8/HA A7 >> 344 7.886 4.283 0 U -8.291e+03 0.00e+00 - 0 45 44 0 >># H/HA A7 >> 345 4.283 4.283 0 U -8.776e+05 0.00e+00 - 0 44 44 0 >># HA/HA A7 >> 346 0.917 1.764 0 U -1.073e+04 0.00e+00 - 0 92 93 0 >># HD1/HG L4 >> 347 1.554 1.764 0 U -2.105e+04 0.00e+00 - 0 15 93 0 >># HB3/HG L4 >> 348 0.867 1.764 0 U -1.154e+04 0.00e+00 - 0 91 93 0 >># HD2/HG L4 >> 350 8.523 1.764 0 U -4.458e+02 0.00e+00 - 0 12 93 0 >># H/HG L4 >> 351 4.074 1.764 0 U -1.413e+03 0.00e+00 - 0 11 93 0 >># HA/HG L4 >> 352 8.178 1.764 0 U -2.309e+03 0.00e+00 - 0 68 93 0 >># H T6/HG L4 >> 354 2.945 6.971 0 U -1.448e+04 0.00e+00 - 0 63 64 0 >># HD/HH1 R2 >> 355 1.620 6.971 0 U -2.537e+03 0.00e+00 - 0 32 64 0 >># HG/HH1 R2 >> 356 1.910 6.971 0 U -2.046e+03 0.00e+00 - 0 31 64 0 >># HB/HH1 R2 >> 357 8.402 6.971 0 U -1.181e+02 0.00e+00 - 0 30 64 0 >># H/HH1 R2 >> 358 4.885 6.971 0 U -3.651e+02 0.00e+00 - 0 29 64 0 >># HA/HH1 R2 >> 361 7.470 4.967 0 U -2.378e+03 0.00e+00 - 0 82 33 0 >># HZ2/HA W5 >> 362 7.306 4.967 0 U -2.488e+03 0.00e+00 - 0 81 33 0 >># HD1/HA W5 >> 363 7.203 4.967 0 U -6.357e+02 0.00e+00 - 0 88 33 0 >># HH2/HA W5 >> 364 3.064 4.967 0 U -2.228e+03 0.00e+00 - 0 36 33 0 >># HB3/HA W5 >> 365 7.730 4.967 0 U -3.224e+03 0.00e+00 - 0 95 33 0 >># HE3/HA W5 >> 366 8.178 4.967 0 U -3.056e+03 0.00e+00 - 0 68 33 0 >># H T6/HA W5 >> 368 8.187 4.967 0 U -1.207e+03 0.00e+00 - 0 34 33 0 >># H/HA W5 >>; >> >> 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 . folded 6000 Hz . . . 4.76 . . 34198 1 >> >> stop_ >> >>save_ >> ; save_