data_30532 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of DANCER3-F34A, a rigid and natively folded single mutant of the dynamic protein DANCER-3 ; _BMRB_accession_number 30532 _BMRB_flat_file_name bmr30532.str _Entry_type original _Submission_date 2018-10-31 _Accession_date 2018-10-31 _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 Damry A. M. . 2 Mayer M. M. . 3 Goto N. K. . 4 Chica R. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 319 "13C chemical shifts" 242 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-16 original BMRB . stop_ _Original_release_date 2018-11-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural determinants of conformational exchange in GB1 DANCERs ; _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 Damry A. M. . 2 Broom A. . . 3 Mayer M. M. . 4 Goto N. K. . 5 Chica R. A. . stop_ _Journal_abbreviation 'To be published' _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 'Immunoglobulin G-binding protein G' _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 7230.964 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; MHHHHHHGMTFKLIINGKTL KGETTTEAVDAATAEKVFKQ YANDNGLDGEWTYDDATKTF TITE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 HIS 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 GLY 9 MET 10 THR 11 PHE 12 LYS 13 LEU 14 ILE 15 ILE 16 ASN 17 GLY 18 LYS 19 THR 20 LEU 21 LYS 22 GLY 23 GLU 24 THR 25 THR 26 THR 27 GLU 28 ALA 29 VAL 30 ASP 31 ALA 32 ALA 33 THR 34 ALA 35 GLU 36 LYS 37 VAL 38 PHE 39 LYS 40 GLN 41 TYR 42 ALA 43 ASN 44 ASP 45 ASN 46 GLY 47 LEU 48 ASP 49 GLY 50 GLU 51 TRP 52 THR 53 TYR 54 ASP 55 ASP 56 ALA 57 THR 58 LYS 59 THR 60 PHE 61 THR 62 ILE 63 THR 64 GLU 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 _Gene_mnemonic $entity_1 'Streptococcus sp.' 1320 Bacteria . Streptococcus 'Streptococcus sp.' spg stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21-Gold(DE3) plasmid pET-11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-98% 15N] protein (GB1), 10 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-98% 15N]' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-99% 13C; U-98% 15N] protein (GB1), 10 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-99% 13C; U-98% 15N]' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-99% 13C; U-98% 15N] protein (GB1), 10 mM sodium phosphate, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-99% 13C; U-98% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 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 NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 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' 10 . mM pH 7.4 . 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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 '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D CCH-TOCSY' '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 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 7 7 HIS C C 175.0990 0.0000 1 2 8 8 GLY H H 8.3430 0.0000 1 3 8 8 GLY C C 172.6930 0.0000 1 4 8 8 GLY CA C 44.9770 0.0000 1 5 8 8 GLY N N 109.3110 0.0000 1 6 9 9 MET H H 8.3730 0.0000 1 7 9 9 MET HA H 4.6610 0.0000 1 8 9 9 MET HB2 H 1.9080 0.0000 1 9 9 9 MET HB3 H 1.8380 0.0000 1 10 9 9 MET HG2 H 2.3490 0.0000 1 11 9 9 MET HG3 H 2.2780 0.0000 1 12 9 9 MET HE H 1.5960 0.0000 1 13 9 9 MET C C 174.3240 0.0000 1 14 9 9 MET CA C 54.6250 0.0000 1 15 9 9 MET CB C 35.3540 0.0000 1 16 9 9 MET CG C 31.9550 0.0000 1 17 9 9 MET N N 120.0530 0.0000 1 18 10 10 THR H H 8.1500 0.0000 1 19 10 10 THR HA H 4.7600 0.0000 1 20 10 10 THR HB H 3.8560 0.0000 1 21 10 10 THR HG2 H 1.1590 0.0000 1 22 10 10 THR C C 174.3260 0.0000 1 23 10 10 THR CA C 63.5740 0.0000 1 24 10 10 THR CB C 69.3600 0.0000 1 25 10 10 THR CG2 C 22.0060 0.0000 1 26 10 10 THR N N 117.1250 0.0000 1 27 11 11 PHE H H 9.3880 0.0000 1 28 11 11 PHE HA H 5.3740 0.0000 1 29 11 11 PHE HB2 H 3.3310 0.0000 1 30 11 11 PHE HB3 H 2.8740 0.0000 1 31 11 11 PHE HD1 H 7.2670 0.0000 3 32 11 11 PHE HD2 H 7.2670 0.0000 3 33 11 11 PHE HE1 H 7.0800 0.0000 3 34 11 11 PHE HE2 H 7.0800 0.0000 3 35 11 11 PHE HZ H 6.6500 0.0000 1 36 11 11 PHE C C 174.4950 0.0000 1 37 11 11 PHE CA C 56.9330 0.0000 1 38 11 11 PHE CB C 44.0560 0.0000 1 39 11 11 PHE CD1 C 128.9990 0.0000 1 40 11 11 PHE CE1 C 127.8470 0.0000 1 41 11 11 PHE CZ C 119.8400 0.0000 1 42 11 11 PHE N N 126.4090 0.0000 1 43 12 12 LYS H H 8.9160 0.0000 1 44 12 12 LYS HA H 5.1720 0.0000 1 45 12 12 LYS HB2 H 1.8980 0.0000 1 46 12 12 LYS HB3 H 1.7900 0.0000 1 47 12 12 LYS HG2 H 1.3690 0.0000 1 48 12 12 LYS HG3 H 1.2990 0.0000 1 49 12 12 LYS HD2 H 1.5500 0.0000 2 50 12 12 LYS HD3 H 1.5500 0.0000 2 51 12 12 LYS HE2 H 2.7360 0.0000 1 52 12 12 LYS HE3 H 2.6850 0.0000 1 53 12 12 LYS C C 172.8280 0.0000 1 54 12 12 LYS CA C 55.1100 0.0000 1 55 12 12 LYS CB C 36.0530 0.0000 1 56 12 12 LYS CG C 25.7050 0.0000 1 57 12 12 LYS CD C 29.2580 0.0000 1 58 12 12 LYS CE C 41.9470 0.0000 1 59 12 12 LYS N N 122.2300 0.0000 1 60 13 13 LEU H H 8.6550 0.0000 1 61 13 13 LEU HA H 4.8910 0.0000 1 62 13 13 LEU HB2 H 0.7710 0.0000 1 63 13 13 LEU HB3 H -1.1740 0.0000 1 64 13 13 LEU HG H 0.3200 0.0000 1 65 13 13 LEU C C 174.7470 0.0000 1 66 13 13 LEU CA C 52.8350 0.0000 1 67 13 13 LEU CB C 42.4200 0.0000 1 68 13 13 LEU CG C 26.9010 0.0000 1 69 13 13 LEU CD1 C 24.8510 0.0000 1 70 13 13 LEU CD2 C 24.8510 0.0000 1 71 13 13 LEU N N 126.7400 0.0000 1 72 14 14 ILE H H 9.2200 0.0000 1 73 14 14 ILE HA H 4.1880 0.0000 1 74 14 14 ILE HB H 1.9810 0.0000 1 75 14 14 ILE HG12 H 1.0540 0.0000 1 76 14 14 ILE HG13 H 1.0640 0.0000 1 77 14 14 ILE HG2 H 0.7640 0.0000 1 78 14 14 ILE HD1 H 0.7480 0.0000 1 79 14 14 ILE C C 174.5000 0.0000 1 80 14 14 ILE CA C 60.4860 0.0000 1 81 14 14 ILE CB C 37.5430 0.0000 1 82 14 14 ILE CG1 C 27.6820 0.0000 1 83 14 14 ILE CG2 C 17.2550 0.0000 1 84 14 14 ILE CD1 C 12.7360 0.0000 1 85 14 14 ILE N N 126.9280 0.0000 1 86 15 15 ILE H H 8.6230 0.0000 1 87 15 15 ILE HA H 3.9980 0.0000 1 88 15 15 ILE HB H 1.4480 0.0000 1 89 15 15 ILE HG12 H 1.1600 0.0000 1 90 15 15 ILE HG13 H 0.5800 0.0000 1 91 15 15 ILE HG2 H 0.6720 0.0000 1 92 15 15 ILE HD1 H 0.6240 0.0000 1 93 15 15 ILE C C 174.9070 0.0000 1 94 15 15 ILE CA C 60.9700 0.0000 1 95 15 15 ILE CB C 39.3850 0.0000 1 96 15 15 ILE CG1 C 28.1660 0.0000 1 97 15 15 ILE CG2 C 19.5150 0.0000 1 98 15 15 ILE CD1 C 15.3750 0.0000 1 99 15 15 ILE N N 126.6920 0.0000 1 100 16 16 ASN H H 8.8880 0.0000 1 101 16 16 ASN HA H 5.2970 0.0000 1 102 16 16 ASN HB2 H 2.9910 0.0000 1 103 16 16 ASN HB3 H 2.5220 0.0000 1 104 16 16 ASN HD21 H 7.1560 0.0000 1 105 16 16 ASN HD22 H 6.7860 0.0000 1 106 16 16 ASN C C 175.7560 0.0000 1 107 16 16 ASN CA C 50.8330 0.0000 1 108 16 16 ASN CB C 37.6990 0.0000 1 109 16 16 ASN N N 129.3080 0.0000 1 110 16 16 ASN ND2 N 110.9130 0.0000 1 111 17 17 GLY H H 7.8500 0.0000 1 112 17 17 GLY HA2 H 4.3570 0.0000 1 113 17 17 GLY HA3 H 4.0240 0.0000 1 114 17 17 GLY C C 173.6950 0.0000 1 115 17 17 GLY CA C 44.6740 0.0000 1 116 17 17 GLY N N 110.2070 0.0000 1 117 18 18 LYS H H 9.5800 0.0000 1 118 18 18 LYS HA H 4.0430 0.0000 1 119 18 18 LYS HB2 H 1.7910 0.0000 2 120 18 18 LYS HB3 H 1.7910 0.0000 2 121 18 18 LYS HG2 H 1.4490 0.0000 1 122 18 18 LYS HG3 H 1.4030 0.0000 1 123 18 18 LYS HD2 H 1.6450 0.0000 1 124 18 18 LYS HD3 H 1.5790 0.0000 1 125 18 18 LYS HE2 H 2.9210 0.0000 2 126 18 18 LYS HE3 H 2.9210 0.0000 2 127 18 18 LYS C C 179.0290 0.0000 1 128 18 18 LYS CA C 59.2090 0.0000 1 129 18 18 LYS CB C 32.6110 0.0000 1 130 18 18 LYS CG C 25.8170 0.0000 1 131 18 18 LYS CD C 28.1800 0.0000 1 132 18 18 LYS CE C 42.0910 0.0000 1 133 18 18 LYS N N 121.0110 0.0000 1 134 19 19 THR H H 8.8090 0.0000 1 135 19 19 THR HA H 4.3400 0.0000 1 136 19 19 THR HB H 4.1480 0.0000 1 137 19 19 THR HG2 H 1.0960 0.0000 1 138 19 19 THR C C 173.7540 0.0000 1 139 19 19 THR CA C 61.9660 0.0000 1 140 19 19 THR CB C 70.0110 0.0000 1 141 19 19 THR CG2 C 21.8670 0.0000 1 142 19 19 THR N N 108.8130 0.0000 1 143 20 20 LEU H H 7.5580 0.0000 1 144 20 20 LEU HA H 4.4310 0.0000 1 145 20 20 LEU HB2 H 1.4160 0.0000 2 146 20 20 LEU HB3 H 1.4160 0.0000 2 147 20 20 LEU HG H 1.3880 0.0000 1 148 20 20 LEU HD1 H 0.8430 0.0000 2 149 20 20 LEU HD2 H 0.7980 0.0000 2 150 20 20 LEU C C 173.5730 0.0000 1 151 20 20 LEU CA C 55.0740 0.0000 1 152 20 20 LEU CB C 43.6240 0.0000 1 153 20 20 LEU CG C 27.4690 0.0000 1 154 20 20 LEU CD1 C 24.6340 0.0000 1 155 20 20 LEU CD2 C 24.6340 0.0000 1 156 20 20 LEU N N 125.6970 0.0000 1 157 21 21 LYS H H 8.0810 0.0000 1 158 21 21 LYS HA H 5.1100 0.0000 1 159 21 21 LYS HB2 H 1.7170 0.0000 1 160 21 21 LYS HB3 H 1.7060 0.0000 1 161 21 21 LYS HG2 H 1.4080 0.0000 2 162 21 21 LYS HG3 H 1.4080 0.0000 2 163 21 21 LYS HD2 H 1.7570 0.0000 1 164 21 21 LYS HD3 H 1.6600 0.0000 1 165 21 21 LYS HE2 H 2.9210 0.0000 2 166 21 21 LYS HE3 H 2.9210 0.0000 2 167 21 21 LYS C C 176.4200 0.0000 1 168 21 21 LYS CA C 53.8320 0.0000 1 169 21 21 LYS CB C 35.0590 0.0000 1 170 21 21 LYS CG C 25.4520 0.0000 1 171 21 21 LYS CD C 29.2670 0.0000 1 172 21 21 LYS CE C 39.9980 0.0000 1 173 21 21 LYS N N 122.8210 0.0000 1 174 22 22 GLY H H 8.3370 0.0000 1 175 22 22 GLY HA2 H 4.1640 0.0000 1 176 22 22 GLY HA3 H 3.8240 0.0000 1 177 22 22 GLY C C 171.3910 0.0000 1 178 22 22 GLY CA C 45.2780 0.0000 1 179 22 22 GLY N N 109.2910 0.0000 1 180 23 23 GLU H H 8.4010 0.0000 1 181 23 23 GLU HA H 5.5260 0.0000 1 182 23 23 GLU HB2 H 2.0400 0.0000 1 183 23 23 GLU HB3 H 1.8680 0.0000 1 184 23 23 GLU HG2 H 2.0700 0.0000 1 185 23 23 GLU HG3 H 1.8180 0.0000 1 186 23 23 GLU C C 174.9690 0.0000 1 187 23 23 GLU CA C 54.8210 0.0000 1 188 23 23 GLU CB C 33.8490 0.0000 1 189 23 23 GLU CG C 36.0690 0.0000 1 190 23 23 GLU N N 119.0650 0.0000 1 191 24 24 THR H H 8.8110 0.0000 1 192 24 24 THR HA H 4.7260 0.0000 1 193 24 24 THR HB H 3.8870 0.0000 1 194 24 24 THR HG2 H 0.4090 0.0000 1 195 24 24 THR C C 171.9630 0.0000 1 196 24 24 THR CA C 60.5630 0.0000 1 197 24 24 THR CB C 69.5260 0.0000 1 198 24 24 THR CG2 C 19.0640 0.0000 1 199 24 24 THR N N 116.1880 0.0000 1 200 25 25 THR H H 7.9960 0.0000 1 201 25 25 THR HA H 5.8270 0.0000 1 202 25 25 THR HB H 4.2890 0.0000 1 203 25 25 THR HG2 H 1.1220 0.0000 1 204 25 25 THR C C 174.1110 0.0000 1 205 25 25 THR CA C 59.8720 0.0000 1 206 25 25 THR CB C 73.4870 0.0000 1 207 25 25 THR CG2 C 21.4930 0.0000 1 208 25 25 THR N N 111.8750 0.0000 1 209 26 26 THR H H 9.0530 0.0000 1 210 26 26 THR HA H 4.6370 0.0000 1 211 26 26 THR HB H 3.7960 0.0000 1 212 26 26 THR HG2 H 0.4350 0.0000 1 213 26 26 THR C C 170.9840 0.0000 1 214 26 26 THR CA C 62.3170 0.0000 1 215 26 26 THR CB C 69.9960 0.0000 1 216 26 26 THR CG2 C 18.9840 0.0000 1 217 26 26 THR N N 114.9860 0.0000 1 218 27 27 GLU H H 7.9670 0.0000 1 219 27 27 GLU HA H 5.4230 0.0000 1 220 27 27 GLU HB2 H 2.0690 0.0000 1 221 27 27 GLU HB3 H 1.8530 0.0000 1 222 27 27 GLU HG2 H 2.0640 0.0000 2 223 27 27 GLU HG3 H 2.0640 0.0000 2 224 27 27 GLU C C 176.2500 0.0000 1 225 27 27 GLU CA C 54.7770 0.0000 1 226 27 27 GLU CB C 31.0150 0.0000 1 227 27 27 GLU CG C 36.7460 0.0000 1 228 27 27 GLU N N 124.7830 0.0000 1 229 28 28 ALA H H 9.3690 0.0000 1 230 28 28 ALA HA H 4.8750 0.0000 1 231 28 28 ALA HB H 1.2630 0.0000 1 232 28 28 ALA C C 177.3590 0.0000 1 233 28 28 ALA CA C 51.0070 0.0000 1 234 28 28 ALA CB C 23.5230 0.0000 1 235 28 28 ALA N N 125.6980 0.0000 1 236 29 29 VAL H H 8.4670 0.0000 1 237 29 29 VAL HA H 4.1180 0.0000 1 238 29 29 VAL HB H 2.1450 0.0000 1 239 29 29 VAL C C 174.6840 0.0000 1 240 29 29 VAL CA C 63.6460 0.0000 1 241 29 29 VAL CB C 32.0120 0.0000 1 242 29 29 VAL CG1 C 21.0190 0.0000 1 243 29 29 VAL CG2 C 21.0190 0.0000 1 244 29 29 VAL N N 114.4620 0.0000 1 245 30 30 ASP H H 7.2400 0.0000 1 246 30 30 ASP HA H 4.6600 0.0000 1 247 30 30 ASP HB2 H 3.0140 0.0000 2 248 30 30 ASP HB3 H 3.0140 0.0000 2 249 30 30 ASP C C 174.1940 0.0000 1 250 30 30 ASP CA C 52.5790 0.0000 1 251 30 30 ASP CB C 42.3930 0.0000 1 252 30 30 ASP N N 113.5370 0.0000 1 253 31 31 ALA H H 8.6730 0.0000 1 254 31 31 ALA HA H 3.2070 0.0000 1 255 31 31 ALA HB H 1.1880 0.0000 1 256 31 31 ALA C C 178.9320 0.0000 1 257 31 31 ALA CA C 54.8030 0.0000 1 258 31 31 ALA CB C 17.3570 0.0000 1 259 31 31 ALA N N 121.8850 0.0000 1 260 32 32 ALA H H 8.0980 0.0000 1 261 32 32 ALA HA H 3.9330 0.0000 1 262 32 32 ALA HB H 1.2580 0.0000 1 263 32 32 ALA C C 180.9010 0.0000 1 264 32 32 ALA CA C 54.8870 0.0000 1 265 32 32 ALA CB C 17.8300 0.0000 1 266 32 32 ALA N N 120.5790 0.0000 1 267 33 33 THR H H 8.2390 0.0000 1 268 33 33 THR HA H 3.6650 0.0000 1 269 33 33 THR HB H 3.9890 0.0000 1 270 33 33 THR HG2 H 1.1730 0.0000 1 271 33 33 THR C C 176.0560 0.0000 1 272 33 33 THR CA C 66.9260 0.0000 1 273 33 33 THR CB C 67.9200 0.0000 1 274 33 33 THR CG2 C 21.2440 0.0000 1 275 33 33 THR N N 116.3880 0.0000 1 276 34 34 ALA H H 7.2130 0.0000 1 277 34 34 ALA HA H 3.0350 0.0000 1 278 34 34 ALA HB H 0.3780 0.0000 1 279 34 34 ALA C C 177.1490 0.0000 1 280 34 34 ALA CA C 54.8830 0.0000 1 281 34 34 ALA CB C 17.3290 0.0000 1 282 34 34 ALA N N 123.8860 0.0000 1 283 35 35 GLU H H 8.3950 0.0000 1 284 35 35 GLU HA H 2.6460 0.0000 1 285 35 35 GLU HB2 H 1.9390 0.0000 1 286 35 35 GLU HB3 H 1.8010 0.0000 1 287 35 35 GLU HG2 H 1.5920 0.0000 2 288 35 35 GLU HG3 H 1.5920 0.0000 2 289 35 35 GLU C C 177.4090 0.0000 1 290 35 35 GLU CA C 59.7080 0.0000 1 291 35 35 GLU CB C 29.2090 0.0000 1 292 35 35 GLU CG C 36.1370 0.0000 1 293 35 35 GLU N N 116.8810 0.0000 1 294 36 36 LYS H H 6.9140 0.0000 1 295 36 36 LYS HA H 3.6990 0.0000 1 296 36 36 LYS HB2 H 1.8040 0.0000 2 297 36 36 LYS HB3 H 1.8040 0.0000 2 298 36 36 LYS HG2 H 1.2950 0.0000 2 299 36 36 LYS HG3 H 1.2950 0.0000 2 300 36 36 LYS HD2 H 1.5230 0.0000 1 301 36 36 LYS HD3 H 1.4910 0.0000 1 302 36 36 LYS HE2 H 2.8190 0.0000 2 303 36 36 LYS HE3 H 2.8190 0.0000 2 304 36 36 LYS C C 179.9540 0.0000 1 305 36 36 LYS CA C 59.7680 0.0000 1 306 36 36 LYS CB C 32.2590 0.0000 1 307 36 36 LYS CG C 25.2840 0.0000 1 308 36 36 LYS CD C 29.4990 0.0000 1 309 36 36 LYS CE C 42.1280 0.0000 1 310 36 36 LYS N N 116.7660 0.0000 1 311 37 37 VAL H H 7.3540 0.0000 1 312 37 37 VAL HA H 3.5650 0.0000 1 313 37 37 VAL HB H 1.6880 0.0000 1 314 37 37 VAL HG1 H 0.7630 0.0000 2 315 37 37 VAL HG2 H 0.7130 0.0000 2 316 37 37 VAL C C 179.9070 0.0000 1 317 37 37 VAL CA C 66.2420 0.0000 1 318 37 37 VAL CB C 31.6220 0.0000 1 319 37 37 VAL CG1 C 21.9490 0.0000 1 320 37 37 VAL CG2 C 20.5020 0.0000 1 321 37 37 VAL N N 121.1350 0.0000 1 322 38 38 PHE H H 8.4700 0.0000 1 323 38 38 PHE HA H 4.7710 0.0000 1 324 38 38 PHE HB2 H 3.3210 0.0000 1 325 38 38 PHE HB3 H 2.7410 0.0000 1 326 38 38 PHE HD1 H 7.4290 0.0000 3 327 38 38 PHE HD2 H 7.4290 0.0000 3 328 38 38 PHE HE1 H 7.4350 0.0000 3 329 38 38 PHE HE2 H 7.4350 0.0000 3 330 38 38 PHE HZ H 6.8690 0.0000 1 331 38 38 PHE C C 178.4970 0.0000 1 332 38 38 PHE CA C 57.2240 0.0000 1 333 38 38 PHE CB C 37.5040 0.0000 1 334 38 38 PHE CD1 C 123.7900 0.0000 1 335 38 38 PHE CE1 C 129.5580 0.0000 1 336 38 38 PHE CZ C 129.9600 0.0000 1 337 38 38 PHE N N 120.7350 0.0000 1 338 39 39 LYS H H 9.1460 0.0000 1 339 39 39 LYS HA H 4.1320 0.0000 1 340 39 39 LYS HB2 H 1.6930 0.0000 1 341 39 39 LYS HB3 H 1.5390 0.0000 1 342 39 39 LYS HG2 H 0.8660 0.0000 1 343 39 39 LYS HG3 H 0.5630 0.0000 1 344 39 39 LYS HD2 H 1.0490 0.0000 2 345 39 39 LYS HD3 H 1.0490 0.0000 2 346 39 39 LYS HE2 H 1.8090 0.0000 1 347 39 39 LYS HE3 H 1.5770 0.0000 1 348 39 39 LYS C C 179.5310 0.0000 1 349 39 39 LYS CA C 59.7730 0.0000 1 350 39 39 LYS CB C 31.5860 0.0000 1 351 39 39 LYS CG C 26.2080 0.0000 1 352 39 39 LYS CD C 29.1100 0.0000 1 353 39 39 LYS CE C 41.3550 0.0000 1 354 39 39 LYS N N 123.1100 0.0000 1 355 40 40 GLN H H 7.6290 0.0000 1 356 40 40 GLN HA H 4.0200 0.0000 1 357 40 40 GLN HB2 H 2.2270 0.0000 2 358 40 40 GLN HB3 H 2.2270 0.0000 2 359 40 40 GLN HG2 H 2.3670 0.0000 2 360 40 40 GLN HG3 H 2.3670 0.0000 2 361 40 40 GLN HE21 H 7.9470 0.0000 1 362 40 40 GLN HE22 H 6.8930 0.0000 1 363 40 40 GLN C C 177.1960 0.0000 1 364 40 40 GLN CA C 58.8400 0.0000 1 365 40 40 GLN CB C 28.0740 0.0000 1 366 40 40 GLN CG C 33.5640 0.0000 1 367 40 40 GLN N N 120.7920 0.0000 1 368 40 40 GLN NE2 N 115.2160 0.0000 1 369 41 41 TYR H H 8.2500 0.0000 1 370 41 41 TYR HA H 4.2260 0.0000 1 371 41 41 TYR HB2 H 3.4220 0.0000 1 372 41 41 TYR HB3 H 3.2500 0.0000 1 373 41 41 TYR HD1 H 6.9700 0.0000 3 374 41 41 TYR HD2 H 6.9700 0.0000 3 375 41 41 TYR HE1 H 6.7300 0.0000 3 376 41 41 TYR HE2 H 6.7300 0.0000 3 377 41 41 TYR C C 178.9590 0.0000 1 378 41 41 TYR CA C 61.8560 0.0000 1 379 41 41 TYR CB C 38.2640 0.0000 1 380 41 41 TYR CD1 C 127.8890 0.0000 1 381 41 41 TYR CE1 C 116.2800 0.0000 1 382 41 41 TYR N N 121.3040 0.0000 1 383 42 42 ALA H H 9.0880 0.0000 1 384 42 42 ALA HA H 3.9040 0.0000 1 385 42 42 ALA HB H 1.7980 0.0000 1 386 42 42 ALA C C 179.1920 0.0000 1 387 42 42 ALA CA C 55.8050 0.0000 1 388 42 42 ALA CB C 18.4920 0.0000 1 389 42 42 ALA N N 122.7880 0.0000 1 390 43 43 ASN H H 8.2530 0.0000 1 391 43 43 ASN HA H 4.4970 0.0000 1 392 43 43 ASN HB2 H 2.9060 0.0000 2 393 43 43 ASN HB3 H 2.9060 0.0000 2 394 43 43 ASN HD21 H 7.5390 0.0000 1 395 43 43 ASN HD22 H 6.8880 0.0000 1 396 43 43 ASN C C 179.0500 0.0000 1 397 43 43 ASN CA C 56.6870 0.0000 1 398 43 43 ASN CB C 38.7840 0.0000 1 399 43 43 ASN N N 118.1770 0.0000 1 400 43 43 ASN ND2 N 111.6720 0.0000 1 401 44 44 ASP H H 8.8380 0.0000 1 402 44 44 ASP HA H 4.3270 0.0000 1 403 44 44 ASP HB2 H 2.6100 0.0000 1 404 44 44 ASP HB3 H 2.5270 0.0000 1 405 44 44 ASP C C 177.0940 0.0000 1 406 44 44 ASP CA C 56.9590 0.0000 1 407 44 44 ASP CB C 40.1040 0.0000 1 408 44 44 ASP N N 120.9790 0.0000 1 409 45 45 ASN H H 7.3830 0.0000 1 410 45 45 ASN HA H 4.6290 0.0000 1 411 45 45 ASN HB2 H 2.5830 0.0000 1 412 45 45 ASN HB3 H 1.9850 0.0000 1 413 45 45 ASN HD21 H 6.5290 0.0000 1 414 45 45 ASN HD22 H 6.4730 0.0000 1 415 45 45 ASN C C 173.8780 0.0000 1 416 45 45 ASN CA C 53.6780 0.0000 1 417 45 45 ASN CB C 39.8130 0.0000 1 418 45 45 ASN N N 114.9230 0.0000 1 419 45 45 ASN ND2 N 115.2340 0.0000 1 420 46 46 GLY H H 7.6700 0.0000 1 421 46 46 GLY HA2 H 3.8860 0.0000 2 422 46 46 GLY HA3 H 3.8860 0.0000 2 423 46 46 GLY C C 174.5250 0.0000 1 424 46 46 GLY CA C 47.2020 0.0000 1 425 46 46 GLY N N 108.8130 0.0000 1 426 47 47 LEU H H 8.1850 0.0000 1 427 47 47 LEU HA H 4.5890 0.0000 1 428 47 47 LEU HB2 H 1.5850 0.0000 1 429 47 47 LEU HB3 H 1.0910 0.0000 1 430 47 47 LEU HG H 1.4210 0.0000 1 431 47 47 LEU HD1 H 0.7490 0.0000 2 432 47 47 LEU HD2 H 0.7870 0.0000 2 433 47 47 LEU C C 176.2990 0.0000 1 434 47 47 LEU CA C 53.9010 0.0000 1 435 47 47 LEU CB C 43.7760 0.0000 1 436 47 47 LEU CG C 26.4150 0.0000 1 437 47 47 LEU CD1 C 23.6300 0.0000 1 438 47 47 LEU CD2 C 26.1870 0.0000 1 439 47 47 LEU N N 119.5440 0.0000 1 440 48 48 ASP H H 9.0580 0.0000 1 441 48 48 ASP HA H 4.8120 0.0000 1 442 48 48 ASP HB2 H 2.6160 0.0000 1 443 48 48 ASP HB3 H 2.3210 0.0000 1 444 48 48 ASP C C 174.2490 0.0000 1 445 48 48 ASP CA C 53.6000 0.0000 1 446 48 48 ASP CB C 43.1770 0.0000 1 447 48 48 ASP N N 123.3920 0.0000 1 448 49 49 GLY H H 8.0100 0.0000 1 449 49 49 GLY HA2 H 4.2750 0.0000 1 450 49 49 GLY HA3 H 3.7030 0.0000 1 451 49 49 GLY C C 171.6430 0.0000 1 452 49 49 GLY CA C 45.4060 0.0000 1 453 49 49 GLY N N 108.7720 0.0000 1 454 50 50 GLU H H 8.1720 0.0000 1 455 50 50 GLU HA H 4.6860 0.0000 1 456 50 50 GLU HB2 H 1.9750 0.0000 1 457 50 50 GLU HB3 H 1.9360 0.0000 1 458 50 50 GLU HG2 H 2.2800 0.0000 1 459 50 50 GLU HG3 H 2.2250 0.0000 1 460 50 50 GLU C C 177.0260 0.0000 1 461 50 50 GLU CA C 55.4310 0.0000 1 462 50 50 GLU CB C 31.9290 0.0000 1 463 50 50 GLU CG C 36.5670 0.0000 1 464 50 50 GLU N N 119.5820 0.0000 1 465 51 51 TRP H H 9.3220 0.0000 1 466 51 51 TRP HA H 5.5110 0.0000 1 467 51 51 TRP HB2 H 3.3220 0.0000 1 468 51 51 TRP HB3 H 3.1060 0.0000 1 469 51 51 TRP HD1 H 7.5700 0.0000 1 470 51 51 TRP HE1 H 10.4720 0.0000 1 471 51 51 TRP HE3 H 6.7920 0.0000 1 472 51 51 TRP HZ2 H 7.1600 0.0000 1 473 51 51 TRP HZ3 H 6.8560 0.0000 1 474 51 51 TRP HH2 H 6.5930 0.0000 1 475 51 51 TRP C C 177.2150 0.0000 1 476 51 51 TRP CA C 57.5250 0.0000 1 477 51 51 TRP CB C 30.5840 0.0000 1 478 51 51 TRP CD1 C 116.7780 0.0000 1 479 51 51 TRP CE3 C 116.9790 0.0000 1 480 51 51 TRP CZ2 C 111.9780 0.0000 1 481 51 51 TRP CZ3 C 117.7770 0.0000 1 482 51 51 TRP CH2 C 115.5700 0.0000 1 483 51 51 TRP N N 127.8540 0.0000 1 484 51 51 TRP NE1 N 130.2720 0.0000 1 485 52 52 THR H H 9.1520 0.0000 1 486 52 52 THR HA H 4.8000 0.0000 1 487 52 52 THR HB H 4.2130 0.0000 1 488 52 52 THR HG2 H 1.2020 0.0000 1 489 52 52 THR C C 172.8210 0.0000 1 490 52 52 THR CA C 60.4870 0.0000 1 491 52 52 THR CB C 72.5510 0.0000 1 492 52 52 THR CG2 C 22.3030 0.0000 1 493 52 52 THR N N 114.1350 0.0000 1 494 53 53 TYR H H 8.5480 0.0000 1 495 53 53 TYR HA H 4.9520 0.0000 1 496 53 53 TYR HB2 H 2.8800 0.0000 1 497 53 53 TYR HB3 H 2.4620 0.0000 1 498 53 53 TYR HD1 H 6.4000 0.0000 3 499 53 53 TYR HD2 H 6.4000 0.0000 3 500 53 53 TYR HE1 H 6.2920 0.0000 3 501 53 53 TYR HE2 H 6.2920 0.0000 3 502 53 53 TYR C C 173.1260 0.0000 1 503 53 53 TYR CA C 57.0740 0.0000 1 504 53 53 TYR CB C 41.4920 0.0000 1 505 53 53 TYR CD1 C 127.3500 0.0000 1 506 53 53 TYR CE2 C 114.6970 0.0000 1 507 53 53 TYR N N 120.1570 0.0000 1 508 54 54 ASP H H 7.7010 0.0000 1 509 54 54 ASP HA H 4.5570 0.0000 1 510 54 54 ASP HB2 H 2.5380 0.0000 1 511 54 54 ASP HB3 H 2.2150 0.0000 1 512 54 54 ASP C C 174.4450 0.0000 1 513 54 54 ASP CA C 51.8980 0.0000 1 514 54 54 ASP CB C 43.0390 0.0000 1 515 54 54 ASP N N 128.5970 0.0000 1 516 55 55 ASP H H 8.5170 0.0000 1 517 55 55 ASP HA H 4.0960 0.0000 1 518 55 55 ASP HB2 H 2.7860 0.0000 1 519 55 55 ASP HB3 H 2.4630 0.0000 1 520 55 55 ASP C C 178.1620 0.0000 1 521 55 55 ASP CA C 56.3150 0.0000 1 522 55 55 ASP CB C 42.2120 0.0000 1 523 55 55 ASP N N 125.1230 0.0000 1 524 56 56 ALA H H 8.2840 0.0000 1 525 56 56 ALA HA H 4.0550 0.0000 1 526 56 56 ALA HB H 1.4560 0.0000 1 527 56 56 ALA C C 179.8170 0.0000 1 528 56 56 ALA CA C 55.1060 0.0000 1 529 56 56 ALA CB C 18.2970 0.0000 1 530 56 56 ALA N N 119.7210 0.0000 1 531 57 57 THR H H 6.9500 0.0000 1 532 57 57 THR HA H 4.3460 0.0000 1 533 57 57 THR HB H 4.3370 0.0000 1 534 57 57 THR HG2 H 1.0050 0.0000 1 535 57 57 THR C C 175.1980 0.0000 1 536 57 57 THR CA C 60.3610 0.0000 1 537 57 57 THR CB C 70.1650 0.0000 1 538 57 57 THR CG2 C 21.2080 0.0000 1 539 57 57 THR N N 103.0930 0.0000 1 540 58 58 LYS H H 7.8020 0.0000 1 541 58 58 LYS HA H 4.1030 0.0000 1 542 58 58 LYS HB2 H 1.8720 0.0000 1 543 58 58 LYS HB3 H 1.7050 0.0000 1 544 58 58 LYS HG2 H 1.2120 0.0000 1 545 58 58 LYS HG3 H 1.1090 0.0000 1 546 58 58 LYS HD2 H 1.1720 0.0000 1 547 58 58 LYS HD3 H 1.2460 0.0000 1 548 58 58 LYS HE2 H 2.8900 0.0000 2 549 58 58 LYS HE3 H 2.8900 0.0000 2 550 58 58 LYS C C 174.8990 0.0000 1 551 58 58 LYS CA C 56.7470 0.0000 1 552 58 58 LYS CB C 29.3040 0.0000 1 553 58 58 LYS CG C 24.8910 0.0000 1 554 58 58 LYS CD C 28.4160 0.0000 1 555 58 58 LYS CE C 42.7590 0.0000 1 556 58 58 LYS N N 123.6400 0.0000 1 557 59 59 THR H H 7.3770 0.0000 1 558 59 59 THR HA H 5.4790 0.0000 1 559 59 59 THR HB H 3.7300 0.0000 1 560 59 59 THR HG2 H 0.9770 0.0000 1 561 59 59 THR C C 174.8010 0.0000 1 562 59 59 THR CA C 62.2590 0.0000 1 563 59 59 THR CB C 72.2780 0.0000 1 564 59 59 THR CG2 C 21.1380 0.0000 1 565 59 59 THR N N 111.3740 0.0000 1 566 60 60 PHE H H 10.4160 0.0000 1 567 60 60 PHE HA H 5.6840 0.0000 1 568 60 60 PHE HB2 H 3.1890 0.0000 2 569 60 60 PHE HB3 H 3.1890 0.0000 2 570 60 60 PHE HD1 H 7.7200 0.0000 3 571 60 60 PHE HD2 H 7.7200 0.0000 3 572 60 60 PHE HE1 H 7.0580 0.0000 3 573 60 60 PHE HE2 H 7.0580 0.0000 3 574 60 60 PHE HZ H 7.7100 0.0000 1 575 60 60 PHE C C 174.5090 0.0000 1 576 60 60 PHE CA C 57.2090 0.0000 1 577 60 60 PHE CB C 42.9130 0.0000 1 578 60 60 PHE CD1 C 129.6270 0.0000 1 579 60 60 PHE CE1 C 126.0140 0.0000 1 580 60 60 PHE CZ C 129.6300 0.0000 1 581 60 60 PHE N N 131.2320 0.0000 1 582 61 61 THR H H 9.1060 0.0000 1 583 61 61 THR HA H 5.2170 0.0000 1 584 61 61 THR HB H 3.8240 0.0000 1 585 61 61 THR HG2 H 0.9150 0.0000 1 586 61 61 THR C C 172.6800 0.0000 1 587 61 61 THR CA C 61.6100 0.0000 1 588 61 61 THR CB C 71.2310 0.0000 1 589 61 61 THR CG2 C 20.6730 0.0000 1 590 61 61 THR N N 116.8970 0.0000 1 591 62 62 ILE H H 8.2470 0.0000 1 592 62 62 ILE HA H 4.4010 0.0000 1 593 62 62 ILE HB H 0.4460 0.0000 1 594 62 62 ILE HG12 H 0.0240 0.0000 1 595 62 62 ILE HG13 H -0.1980 0.0000 1 596 62 62 ILE HG2 H 0.4280 0.0000 1 597 62 62 ILE HD1 H 0.2300 0.0000 1 598 62 62 ILE C C 173.5950 0.0000 1 599 62 62 ILE CA C 57.8220 0.0000 1 600 62 62 ILE CB C 38.9140 0.0000 1 601 62 62 ILE CG1 C 27.3270 0.0000 1 602 62 62 ILE CG2 C 16.3130 0.0000 1 603 62 62 ILE CD1 C 13.7080 0.0000 1 604 62 62 ILE N N 123.1940 0.0000 1 605 63 63 THR H H 8.5400 0.0000 1 606 63 63 THR HA H 4.7400 0.0000 1 607 63 63 THR HB H 3.8500 0.0000 1 608 63 63 THR HG2 H 1.2010 0.0000 1 609 63 63 THR C C 174.3650 0.0000 1 610 63 63 THR CA C 61.3720 0.0000 1 611 63 63 THR CB C 70.6280 0.0000 1 612 63 63 THR CG2 C 21.2600 0.0000 1 613 63 63 THR N N 124.5350 0.0000 1 614 64 64 GLU H H 7.8560 0.0000 1 615 64 64 GLU HA H 4.2820 0.0000 1 616 64 64 GLU HB2 H 1.9990 0.0000 2 617 64 64 GLU HB3 H 1.9990 0.0000 2 618 64 64 GLU HG2 H 2.1620 0.0000 2 619 64 64 GLU HG3 H 2.1620 0.0000 2 620 64 64 GLU CA C 58.4720 0.0000 1 621 64 64 GLU CB C 32.5170 0.0000 1 622 64 64 GLU CG C 37.7380 0.0000 1 623 64 64 GLU N N 133.3940 0.0000 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-13C NOESY aliphatic' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 C C-aliphatic 3 H H stop_ _Sample_label $sample_3 _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 30532 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 3 >> _Spectral_peak_list.Sample_label $sample_3 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 2 >> _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _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 3 >># INAME 1 H >># INAME 2 C >># INAME 3 h >># CYANAFORMAT HCh >> 1 4.303 73.391 4.307 1 T 5.804e+00 0.00e+00 a 0 0 0 0 0 >> 2 4.316 73.298 4.635 1 T 1.086e-01 0.00e+00 a 0 0 0 0 0 >> 3 4.307 73.383 5.174 1 T 1.290e-01 0.00e+00 a 0 0 0 0 0 >> 4 4.223 73.410 5.816 1 T 7.107e-01 0.00e+00 a 0 0 0 0 0 >> 5 4.301 73.339 1.152 1 T 1.637e+00 0.00e+00 a 0 0 0 0 0 >> 6 4.215 72.372 4.217 1 T 9.465e+00 0.00e+00 a 0 0 0 0 0 >> 7 4.215 72.380 4.800 1 T 1.079e+00 0.00e+00 a 0 0 0 0 0 >> 8 4.215 72.395 1.181 1 T 1.682e+00 0.00e+00 a 0 0 0 0 0 >> 9 4.302 72.411 5.830 1 T 7.107e-01 0.00e+00 a 0 0 0 0 0 >> 10 3.819 70.856 3.826 1 T 8.738e+00 0.00e+00 a 0 0 0 0 0 >> 11 3.808 70.868 5.223 1 T 3.254e-01 0.00e+00 a 0 0 0 0 0 >> 12 3.809 70.850 7.788 1 T 2.414e-01 0.00e+00 a 0 0 0 0 0 >> 13 3.812 70.871 0.922 1 T 1.187e+00 0.00e+00 a 0 0 0 0 0 >> 14 3.737 71.879 3.741 1 T 4.051e+01 0.00e+00 a 0 0 0 0 0 >> 15 3.730 71.846 2.540 1 T 2.526e-01 0.00e+00 a 0 0 0 0 0 >> 16 3.728 71.855 0.985 1 T 1.121e+00 0.00e+00 a 0 0 0 0 0 >> 17 3.715 71.896 5.472 1 T 2.037e-01 0.00e+00 a 0 0 0 0 0 >> 18 3.728 71.815 7.606 1 T 1.551e-01 0.00e+00 a 0 0 0 0 0 >> 19 3.839 70.413 1.223 1 T 1.108e+00 0.00e+00 a 0 0 0 0 0 >> 20 3.826 70.491 1.991 1 T 1.984e-01 0.00e+00 a 0 0 0 0 0 >> 21 3.869 69.758 4.155 1 T 3.918e-01 0.00e+00 a 0 0 0 0 0 >> 22 3.795 69.855 4.631 1 T 6.597e-01 0.00e+00 a 0 0 0 0 0 >> 23 3.869 69.572 4.731 1 T 9.261e-01 0.00e+00 a 0 0 0 0 0 >> 24 3.795 69.816 7.041 1 T 2.649e-01 0.00e+00 a 0 0 0 0 0 >> 25 3.792 69.759 0.446 1 T 1.019e+00 0.00e+00 a 0 0 0 0 0 >> 26 4.141 69.843 1.097 1 T 1.157e+00 0.00e+00 a 0 0 0 0 0 >> 27 4.356 70.196 1.028 1 T 1.319e+00 0.00e+00 a 0 0 0 0 0 >> 28 3.876 69.533 0.418 1 T 9.106e-01 0.00e+00 a 0 0 0 0 0 >> 29 4.142 69.808 4.147 1 T 1.135e+01 0.00e+00 a 0 0 0 0 0 >> 30 4.359 70.191 4.362 1 T 7.872e+00 0.00e+00 a 0 0 0 0 0 >> 31 3.981 67.732 1.208 1 T 6.795e-01 0.00e+00 a 0 0 0 0 0 >> 32 3.974 67.758 0.911 1 T 1.206e-01 0.00e+00 a 0 0 0 0 0 >> 33 3.985 67.746 0.432 1 T 5.320e-02 0.00e+00 a 0 0 0 0 0 >> 34 3.972 67.752 3.987 1 T 3.358e+00 0.00e+00 a 0 0 0 0 0 >> 35 3.654 67.051 3.662 1 T 5.215e+00 0.00e+00 a 0 0 0 0 0 >> 36 3.659 67.709 3.984 1 T 1.065e+00 0.00e+00 a 0 0 0 0 0 >> 37 3.650 67.007 1.804 1 T 2.679e-01 0.00e+00 a 0 0 0 0 0 >> 38 3.655 67.008 1.555 1 T 1.364e-01 0.00e+00 a 0 0 0 0 0 >> 39 3.654 67.030 1.191 1 T 6.627e-01 0.00e+00 a 0 0 0 0 0 >> 40 3.987 67.723 3.660 1 T 7.696e-01 0.00e+00 a 0 0 0 0 0 >> 41 3.552 66.245 3.565 1 T 8.615e+00 0.00e+00 a 0 0 0 0 0 >> 42 3.552 66.282 2.221 1 T 3.342e-01 0.00e+00 a 0 0 0 0 0 >> 43 3.552 66.316 1.706 1 T 3.152e-01 0.00e+00 a 0 0 0 0 0 >> 44 3.552 66.269 0.834 1 T 1.096e+00 0.00e+00 a 0 0 0 0 0 >> 45 4.113 63.678 4.114 1 T 1.341e+01 0.00e+00 a 0 0 0 0 0 >> 46 4.115 63.683 3.820 1 T 7.326e-01 0.00e+00 a 0 0 0 0 0 >> 47 4.114 63.678 2.130 1 T 1.472e+00 0.00e+00 a 0 0 0 0 0 >> 48 4.113 63.679 0.915 1 T 1.641e+00 0.00e+00 a 0 0 0 0 0 >> 49 4.126 63.681 5.781 1 T 8.440e-02 0.00e+00 a 0 0 0 0 0 >> 50 4.102 63.787 6.626 1 T 8.040e-02 0.00e+00 a 0 0 0 0 0 >> 51 4.121 63.712 4.620 1 T 1.431e-01 0.00e+00 a 0 0 0 0 0 >> 52 4.126 63.702 4.914 1 T 1.418e-01 0.00e+00 a 0 0 0 0 0 >> 53 4.106 63.663 3.088 1 T 1.046e-01 0.00e+00 a 0 0 0 0 0 >> 54 5.477 62.288 5.481 1 T 6.686e+00 0.00e+00 a 0 0 0 0 0 >> 55 5.462 62.351 7.378 1 T 6.640e-02 0.00e+00 a 0 0 0 0 0 >> 56 5.487 62.276 7.718 1 T 8.250e-02 0.00e+00 a 0 0 0 0 0 >> 57 5.475 62.370 8.927 1 T 1.092e-01 0.00e+00 a 0 0 0 0 0 >> 58 5.476 62.309 10.435 1 T 2.966e-01 0.00e+00 a 0 0 0 0 0 >> 59 5.482 62.303 3.746 1 T 2.538e-01 0.00e+00 a 0 0 0 0 0 >> 60 5.460 62.288 3.198 1 T 5.780e-02 0.00e+00 a 0 0 0 0 0 >> 61 5.477 62.334 1.961 1 T 3.481e-01 0.00e+00 a 0 0 0 0 0 >> 62 5.477 62.294 0.989 1 T 8.133e-01 0.00e+00 a 0 0 0 0 0 >> 63 4.625 62.327 4.628 1 T 1.296e+01 0.00e+00 a 0 0 0 0 0 >> 64 4.626 62.321 3.809 1 T 1.569e+00 0.00e+00 a 0 0 0 0 0 >> 65 4.637 62.276 5.455 1 T 2.165e-01 0.00e+00 a 0 0 0 0 0 >> 66 4.623 62.368 7.012 1 T 8.860e-02 0.00e+00 a 0 0 0 0 0 >> 67 4.623 62.297 7.937 1 T 1.148e-01 0.00e+00 a 0 0 0 0 0 >> 68 4.622 62.304 1.858 1 T 1.040e-01 0.00e+00 a 0 0 0 0 0 >> 69 4.627 62.355 1.127 1 T 6.940e-02 0.00e+00 a 0 0 0 0 0 >> 70 4.624 62.273 0.715 1 T 8.920e-02 0.00e+00 a 0 0 0 0 0 >> 71 4.624 62.331 0.455 1 T 4.074e-01 0.00e+00 a 0 0 0 0 0 >> 72 5.214 61.655 5.220 1 T 5.555e+00 0.00e+00 a 0 0 0 0 0 >> 73 5.211 61.671 8.244 1 T 5.729e-01 0.00e+00 a 0 0 0 0 0 >> 74 5.216 61.670 9.233 1 T 3.342e-01 0.00e+00 a 0 0 0 0 0 >> 75 5.214 61.673 3.824 1 T 3.839e-01 0.00e+00 a 0 0 0 0 0 >> 76 5.207 61.829 3.160 1 T 5.250e-02 0.00e+00 a 0 0 0 0 0 >> 77 5.216 61.659 1.995 1 T 5.538e-01 0.00e+00 a 0 0 0 0 0 >> 78 5.217 61.594 1.414 1 T 5.960e-02 0.00e+00 a 0 0 0 0 0 >> 79 5.214 61.644 0.928 1 T 8.382e-01 0.00e+00 a 0 0 0 0 0 >> 80 5.216 61.649 0.351 1 T 2.779e-01 0.00e+00 a 0 0 0 0 0 >> 81 4.338 61.844 4.343 1 T 1.278e+01 0.00e+00 a 0 0 0 0 0 >> 82 4.337 61.811 4.944 1 T 2.294e-01 0.00e+00 a 0 0 0 0 0 >> 83 4.319 61.878 1.087 1 T 1.779e+00 0.00e+00 a 0 0 0 0 0 >> 84 4.338 61.844 4.116 1 T 1.278e+01 0.00e+00 a 0 0 0 0 0 >> 85 4.220 61.764 4.228 1 T 6.708e+00 0.00e+00 a 0 0 0 0 0 >> 86 4.218 61.744 3.449 1 T 4.699e-01 0.00e+00 a 0 0 0 0 0 >> 87 4.219 61.759 3.259 1 T 7.300e-01 0.00e+00 a 0 0 0 0 0 >> 88 4.217 61.767 2.638 1 T 4.200e-01 0.00e+00 a 0 0 0 0 0 >> 89 4.231 61.705 6.408 1 T 6.800e-02 0.00e+00 a 0 0 0 0 0 >> 90 4.228 61.762 6.660 1 T 1.003e-01 0.00e+00 a 0 0 0 0 0 >> 91 4.219 61.783 6.897 1 T 3.780e-01 0.00e+00 a 0 0 0 0 0 >> 92 4.168 60.455 8.610 1 T 1.292e-01 0.00e+00 a 0 0 0 0 0 >> 93 4.174 60.457 9.219 1 T 1.409e-01 0.00e+00 a 0 0 0 0 0 >> 94 4.170 60.420 5.525 1 T 5.587e-01 0.00e+00 a 0 0 0 0 0 >> 95 4.125 59.783 4.133 1 T 7.480e+00 0.00e+00 a 0 0 0 0 0 >> 96 4.171 60.431 2.015 1 T 4.048e-01 0.00e+00 a 0 0 0 0 0 >> 97 4.171 60.442 1.374 1 T 2.804e-01 0.00e+00 a 0 0 0 0 0 >> 98 4.173 60.445 1.096 1 T 3.791e-01 0.00e+00 a 0 0 0 0 0 >> 99 4.173 60.420 0.764 1 T 9.215e-01 0.00e+00 a 0 0 0 0 0 >>100 3.983 60.937 3.991 1 T 5.650e+00 0.00e+00 a 0 0 0 0 0 >>101 3.989 60.933 4.819 1 T 1.254e-01 0.00e+00 a 0 0 0 0 0 >>102 4.002 60.909 5.258 1 T 8.110e-02 0.00e+00 a 0 0 0 0 0 >>103 4.009 60.986 6.944 1 T 1.418e-01 0.00e+00 a 0 0 0 0 0 >>104 3.982 61.045 8.258 1 T 1.041e-01 0.00e+00 a 0 0 0 0 0 >>105 3.972 60.956 8.876 1 T 7.930e-02 0.00e+00 a 0 0 0 0 0 >>106 3.984 60.984 1.458 1 T 2.887e-01 0.00e+00 a 0 0 0 0 0 >>107 3.984 60.880 1.185 1 T 2.560e-01 0.00e+00 a 0 0 0 0 0 >>108 3.984 60.945 0.691 1 T 1.011e+00 0.00e+00 a 0 0 0 0 0 >>109 3.984 60.966 0.467 1 T 7.171e-01 0.00e+00 a 0 0 0 0 0 >>110 3.991 60.890 0.037 1 T 6.120e-02 0.00e+00 a 0 0 0 0 0 >>111 5.824 59.791 5.827 1 T 8.278e+00 0.00e+00 a 0 0 0 0 0 >>112 5.824 59.793 5.177 1 T 1.573e+00 0.00e+00 a 0 0 0 0 0 >>113 5.824 59.793 4.309 1 T 1.460e+00 0.00e+00 a 0 0 0 0 0 >>114 5.822 59.698 4.695 1 T 8.140e-02 0.00e+00 a 0 0 0 0 0 >>115 5.824 59.800 7.134 1 T 5.535e-01 0.00e+00 a 0 0 0 0 0 >>116 5.824 59.738 8.620 1 T 1.402e-01 0.00e+00 a 0 0 0 0 0 >>117 5.823 59.784 9.069 1 T 9.960e-02 0.00e+00 a 0 0 0 0 0 >>118 5.822 59.867 3.832 1 T 5.710e-02 0.00e+00 a 0 0 0 0 0 >>119 5.813 59.821 2.841 1 T 4.220e-02 0.00e+00 a 0 0 0 0 0 >>120 5.818 59.698 2.004 1 T 8.430e-02 0.00e+00 a 0 0 0 0 0 >>121 5.824 59.795 1.148 1 T 1.245e+00 0.00e+00 a 0 0 0 0 0 >>122 5.823 59.937 0.827 1 T 4.280e-02 0.00e+00 a 0 0 0 0 0 >>123 5.825 59.768 0.435 1 T 2.368e-01 0.00e+00 a 0 0 0 0 0 >>124 4.033 59.035 4.037 1 T 1.923e+01 0.00e+00 a 0 0 0 0 0 >>125 4.043 59.080 1.450 1 T 6.316e-01 0.00e+00 a 0 0 0 0 0 >>126 4.040 59.088 1.790 1 T 1.577e+00 0.00e+00 a 0 0 0 0 0 >>127 4.126 59.706 6.683 1 T 4.108e-01 0.00e+00 a 0 0 0 0 0 >>128 4.122 59.727 7.196 1 T 5.974e-01 0.00e+00 a 0 0 0 0 0 >>129 4.127 59.775 9.124 1 T 1.629e-01 0.00e+00 a 0 0 0 0 0 >>130 4.115 59.811 2.861 1 T 7.230e-02 0.00e+00 a 0 0 0 0 0 >>131 4.124 59.758 1.786 1 T 9.493e-01 0.00e+00 a 0 0 0 0 0 >>132 4.125 59.742 1.561 1 T 6.122e-01 0.00e+00 a 0 0 0 0 0 >>133 4.123 59.809 0.817 1 T 3.204e-01 0.00e+00 a 0 0 0 0 0 >>134 4.121 59.809 1.058 1 T 3.204e-01 0.00e+00 a 0 0 0 0 0 >>135 4.124 59.726 0.571 1 T 5.063e-01 0.00e+00 a 0 0 0 0 0 >>136 4.120 59.749 0.320 1 T 8.130e-02 0.00e+00 a 0 0 0 0 0 >>137 3.689 59.722 3.697 1 T 1.060e+01 0.00e+00 a 0 0 0 0 0 >>138 3.689 59.720 1.792 1 T 1.722e+00 0.00e+00 a 0 0 0 0 0 >>139 3.689 59.725 1.546 1 T 6.917e-01 0.00e+00 a 0 0 0 0 0 >>140 3.689 59.741 1.294 1 T 3.368e-01 0.00e+00 a 0 0 0 0 0 >>141 3.687 59.777 0.859 1 T 1.339e-01 0.00e+00 a 0 0 0 0 0 >>142 3.684 59.743 0.583 1 T 8.470e-02 0.00e+00 a 0 0 0 0 0 >>143 3.705 59.729 2.871 1 T 6.780e-02 0.00e+00 a 0 0 0 0 0 >>144 4.013 58.623 2.898 1 T 8.137e-01 0.00e+00 a 0 0 0 0 0 >>145 4.015 58.796 2.392 1 T 1.068e+00 0.00e+00 a 0 0 0 0 0 >>146 2.636 59.712 2.648 1 T 5.996e+00 0.00e+00 a 0 0 0 0 0 >>147 2.641 59.782 3.282 1 T 1.029e-01 0.00e+00 a 0 0 0 0 0 >>148 2.647 59.721 3.676 1 T 1.397e-01 0.00e+00 a 0 0 0 0 0 >>149 2.634 59.730 6.490 1 T 1.661e-01 0.00e+00 a 0 0 0 0 0 >>150 2.631 59.752 7.089 1 T 1.258e-01 0.00e+00 a 0 0 0 0 0 >>151 2.642 59.711 8.400 1 T 2.104e-01 0.00e+00 a 0 0 0 0 0 >>152 2.637 59.720 1.935 1 T 5.241e-01 0.00e+00 a 0 0 0 0 0 >>153 2.636 59.716 1.589 1 T 9.722e-01 0.00e+00 a 0 0 0 0 0 >>154 2.636 59.703 0.359 1 T 1.236e-01 0.00e+00 a 0 0 0 0 0 >>155 1.791 59.707 2.652 1 T 1.665e-01 0.00e+00 a 0 0 0 0 0 >>156 1.800 59.719 3.697 1 T 3.429e-01 0.00e+00 a 0 0 0 0 0 >>157 1.793 59.072 4.042 1 T 3.865e-01 0.00e+00 a 0 0 0 0 0 >>158 4.278 58.395 4.283 1 T 1.146e+01 0.00e+00 a 0 0 0 0 0 >>159 4.280 58.378 3.702 1 T 8.176e-01 0.00e+00 a 0 0 0 0 0 >>160 4.279 58.385 2.170 1 T 1.711e+00 0.00e+00 a 0 0 0 0 0 >>161 4.277 58.387 1.984 1 T 5.723e-01 0.00e+00 a 0 0 0 0 0 >>162 4.314 56.977 2.561 1 T 8.556e-01 0.00e+00 a 0 0 0 0 0 >>163 4.416 55.070 4.419 1 T 1.565e+01 0.00e+00 a 0 0 0 0 0 >>164 4.416 55.070 4.419 1 T 1.565e+01 0.00e+00 a 0 0 0 0 0 >>165 4.394 57.707 4.401 1 T 7.970e+00 0.00e+00 a 0 0 0 0 0 >>166 4.397 57.732 5.493 1 T 6.671e-01 0.00e+00 a 0 0 0 0 0 >>167 4.395 57.731 0.428 1 T 8.358e-01 0.00e+00 a 0 0 0 0 0 >>168 4.396 57.722 0.024 1 T 9.365e-01 0.00e+00 a 0 0 0 0 0 >>169 4.396 57.722 -0.175 1 T 9.365e-01 0.00e+00 a 0 0 0 0 0 >>170 4.395 57.731 0.273 1 T 8.358e-01 0.00e+00 a 0 0 0 0 0 >>171 4.391 57.698 0.910 1 T 9.680e-02 0.00e+00 a 0 0 0 0 0 >>172 4.390 57.706 8.252 1 T 1.338e-01 0.00e+00 a 0 0 0 0 0 >>173 4.397 57.732 8.527 1 T 1.423e-01 0.00e+00 a 0 0 0 0 0 >>174 4.401 57.766 9.185 1 T 7.840e-02 0.00e+00 a 0 0 0 0 0 >>175 4.386 57.767 1.200 1 T 5.730e-02 0.00e+00 a 0 0 0 0 0 >>176 4.385 57.656 3.379 1 T 9.380e-02 0.00e+00 a 0 0 0 0 0 >>177 4.384 57.752 7.603 1 T 6.440e-02 0.00e+00 a 0 0 0 0 0 >>178 5.492 57.495 5.502 1 T 5.401e+00 0.00e+00 a 0 0 0 0 0 >>179 5.492 57.497 4.406 1 T 5.199e-01 0.00e+00 a 0 0 0 0 0 >>180 5.491 57.542 3.334 1 T 4.538e-01 0.00e+00 a 0 0 0 0 0 >>181 5.490 57.551 3.101 1 T 3.147e-01 0.00e+00 a 0 0 0 0 0 >>182 5.497 57.588 1.185 1 T 5.520e-02 0.00e+00 a 0 0 0 0 0 >>183 5.493 57.657 0.263 1 T 1.208e-01 0.00e+00 a 0 0 0 0 0 >>184 5.488 57.490 0.033 1 T 6.730e-02 0.00e+00 a 0 0 0 0 0 >>185 5.488 57.306 -0.196 1 T 4.710e-02 0.00e+00 a 0 0 0 0 0 >>186 5.493 57.630 7.580 1 T 1.470e-01 0.00e+00 a 0 0 0 0 0 >>187 5.491 57.576 9.160 1 T 4.502e-01 0.00e+00 a 0 0 0 0 0 >>188 5.502 57.740 3.830 1 T 6.140e-02 0.00e+00 a 0 0 0 0 0 >>189 5.490 57.780 4.780 1 T 6.240e-02 0.00e+00 a 0 0 0 0 0 >>190 4.016 58.796 2.193 1 T 1.068e+00 0.00e+00 a 0 0 0 0 0 >>191 4.484 56.328 4.488 1 T 5.305e+01 0.00e+00 a 0 0 0 0 0 >>192 4.483 56.383 2.905 1 T 3.151e+00 0.00e+00 a 0 0 0 0 0 >>193 4.497 56.431 2.065 1 T 1.455e-01 0.00e+00 a 0 0 0 0 0 >>194 4.489 56.419 1.248 1 T 1.144e-01 0.00e+00 a 0 0 0 0 0 >>195 4.464 56.496 0.750 1 T 1.074e-01 0.00e+00 a 0 0 0 0 0 >>196 4.498 56.327 -0.361 1 T 8.200e-02 0.00e+00 a 0 0 0 0 0 >>197 4.500 56.432 5.361 1 T 2.609e-01 0.00e+00 a 0 0 0 0 0 >>198 5.361 56.943 5.364 1 T 6.189e+00 0.00e+00 a 0 0 0 0 0 >>199 5.366 56.939 7.088 1 T 9.880e-02 0.00e+00 a 0 0 0 0 0 >>200 5.360 56.973 7.331 1 T 2.784e-01 0.00e+00 a 0 0 0 0 0 >>201 5.360 57.031 8.909 1 T 2.086e-01 0.00e+00 a 0 0 0 0 0 >>202 5.352 57.072 9.152 1 T 1.088e-01 0.00e+00 a 0 0 0 0 0 >>203 5.361 56.963 3.336 1 T 4.443e-01 0.00e+00 a 0 0 0 0 0 >>204 5.362 56.923 2.874 1 T 2.816e-01 0.00e+00 a 0 0 0 0 0 >>205 5.360 56.953 1.896 1 T 3.368e-01 0.00e+00 a 0 0 0 0 0 >>206 5.361 56.954 1.717 1 T 3.478e-01 0.00e+00 a 0 0 0 0 0 >>207 5.363 56.978 1.196 1 T 1.781e-01 0.00e+00 a 0 0 0 0 0 >>208 5.370 57.053 0.413 1 T 1.133e-01 0.00e+00 a 0 0 0 0 0 >>209 5.678 57.092 5.681 1 T 5.256e+00 0.00e+00 a 0 0 0 0 0 >>210 5.678 57.098 4.950 1 T 8.554e-01 0.00e+00 a 0 0 0 0 0 >>211 5.679 57.086 3.191 1 T 6.594e-01 0.00e+00 a 0 0 0 0 0 >>212 5.679 57.124 2.885 1 T 1.172e-01 0.00e+00 a 0 0 0 0 0 >>213 5.681 57.125 2.455 1 T 7.520e-02 0.00e+00 a 0 0 0 0 0 >>214 5.676 57.119 0.969 1 T 8.250e-02 0.00e+00 a 0 0 0 0 0 >>215 5.677 57.101 0.349 1 T 9.250e-02 0.00e+00 a 0 0 0 0 0 >>216 5.680 57.107 7.756 1 T 2.737e-01 0.00e+00 a 0 0 0 0 0 >>217 5.674 57.112 9.103 1 T 2.127e-01 0.00e+00 a 0 0 0 0 0 >>218 5.681 57.083 10.441 1 T 6.760e-02 0.00e+00 a 0 0 0 0 0 >>219 4.941 57.052 4.946 1 T 4.028e+00 0.00e+00 a 0 0 0 0 0 >>220 4.942 57.045 5.927 1 T 9.422e-01 0.00e+00 a 0 0 0 0 0 >>221 4.942 57.045 5.679 1 T 9.422e-01 0.00e+00 a 0 0 0 0 0 >>222 4.951 57.089 6.317 1 T 8.550e-02 0.00e+00 a 0 0 0 0 0 >>223 4.944 57.062 7.720 1 T 2.695e-01 0.00e+00 a 0 0 0 0 0 >>224 4.937 57.088 4.215 1 T 7.190e-02 0.00e+00 a 0 0 0 0 0 >>225 4.942 57.049 3.129 1 T 9.730e-02 0.00e+00 a 0 0 0 0 0 >>226 4.941 57.037 2.893 1 T 4.907e-01 0.00e+00 a 0 0 0 0 0 >>227 4.939 57.048 2.473 1 T 2.993e-01 0.00e+00 a 0 0 0 0 0 >>228 4.094 56.429 4.098 1 T 1.417e+01 0.00e+00 a 0 0 0 0 0 >>229 4.094 56.439 6.340 1 T 6.339e-01 0.00e+00 a 0 0 0 0 0 >>230 4.091 56.360 6.622 1 T 1.176e-01 0.00e+00 a 0 0 0 0 0 >>231 4.095 56.608 7.408 1 T 1.873e-01 0.00e+00 a 0 0 0 0 0 >>232 4.093 56.329 6.954 1 T 7.600e-02 0.00e+00 a 0 0 0 0 0 >>233 4.107 56.572 5.411 1 T 1.072e-01 0.00e+00 a 0 0 0 0 0 >>234 4.093 56.388 2.786 1 T 6.997e-01 0.00e+00 a 0 0 0 0 0 >>235 4.097 56.418 2.484 1 T 4.460e-01 0.00e+00 a 0 0 0 0 0 >>236 4.098 56.611 1.698 1 T 4.631e-01 0.00e+00 a 0 0 0 0 0 >>237 4.095 56.504 1.181 1 T 6.007e-01 0.00e+00 a 0 0 0 0 0 >>238 4.093 56.445 0.742 1 T 6.870e-02 0.00e+00 a 0 0 0 0 0 >>239 4.097 56.477 1.396 1 T 5.292e-01 0.00e+00 a 0 0 0 0 0 >>240 4.099 56.606 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8.551e-01 0.00e+00 a 0 0 0 0 0 >>873 1.224 21.283 2.984 1 T 2.470e-01 0.00e+00 a 0 0 0 0 0 >>874 1.219 21.244 2.510 1 T 2.112e-01 0.00e+00 a 0 0 0 0 0 >>875 1.146 21.395 5.164 1 T 3.696e-01 0.00e+00 a 0 0 0 0 0 >>876 1.144 21.333 5.835 1 T 6.613e-01 0.00e+00 a 0 0 0 0 0 >>877 1.152 21.751 4.296 1 T 9.976e-01 0.00e+00 a 0 0 0 0 0 >>878 1.179 21.142 3.970 1 T 5.483e-01 0.00e+00 a 0 0 0 0 0 >>879 1.181 21.142 3.676 1 T 5.483e-01 0.00e+00 a 0 0 0 0 0 >>880 1.024 21.228 4.355 1 T 2.178e+00 0.00e+00 a 0 0 0 0 0 >>881 0.979 21.224 5.485 1 T 6.688e-01 0.00e+00 a 0 0 0 0 0 >>882 1.092 21.857 1.107 1 T 3.695e+01 0.00e+00 a 0 0 0 0 0 >>883 0.980 21.196 3.722 1 T 9.977e-01 0.00e+00 a 0 0 0 0 0 >>884 0.906 21.227 4.374 1 T 3.854e-01 0.00e+00 a 0 0 0 0 0 >>885 0.906 20.000 4.132 1 T 3.803e-01 0.00e+00 a 0 0 0 0 0 >>886 0.914 20.623 3.821 1 T 1.058e+00 0.00e+00 a 0 0 0 0 0 >>887 0.917 20.600 5.219 1 T 6.576e-01 0.00e+00 a 0 0 0 0 0 >>888 0.904 21.306 5.501 1 T 2.314e-01 0.00e+00 a 0 0 0 0 0 >>889 0.910 21.212 2.929 1 T 2.801e-01 0.00e+00 a 0 0 0 0 0 >>890 0.905 19.979 2.127 1 T 1.103e+00 0.00e+00 a 0 0 0 0 0 >>891 0.853 21.172 2.321 1 T 3.749e-01 0.00e+00 a 0 0 0 0 0 >>892 0.731 20.352 1.692 1 T 6.868e-01 0.00e+00 a 0 0 0 0 0 >>893 0.731 20.538 3.573 1 T 4.294e-01 0.00e+00 a 0 0 0 0 0 >>894 0.732 20.558 3.788 1 T 2.970e-01 0.00e+00 a 0 0 0 0 0 >>895 0.727 20.682 4.313 1 T 1.445e-01 0.00e+00 a 0 0 0 0 0 >>896 0.730 20.543 7.052 1 T 1.500e-01 0.00e+00 a 0 0 0 0 0 >>897 0.731 20.661 3.046 1 T 1.454e-01 0.00e+00 a 0 0 0 0 0 >>898 0.692 19.300 3.997 1 T 7.600e-01 0.00e+00 a 0 0 0 0 0 >>899 0.688 19.249 5.096 1 T 2.003e-01 0.00e+00 a 0 0 0 0 0 >>900 0.690 19.370 4.364 1 T 1.357e-01 0.00e+00 a 0 0 0 0 0 >>901 0.696 19.279 2.948 1 T 3.115e-01 0.00e+00 a 0 0 0 0 0 >>902 0.692 19.262 1.446 1 T 1.154e+00 0.00e+00 a 0 0 0 0 0 >>903 0.711 17.425 1.193 1 T 6.755e-01 0.00e+00 a 0 0 0 0 0 >>904 0.429 18.842 7.069 1 T 3.558e-01 0.00e+00 a 0 0 0 0 0 >>905 0.437 18.734 4.629 1 T 1.747e-01 0.00e+00 a 0 0 0 0 0 >>906 0.415 19.273 6.655 1 T 1.715e-01 0.00e+00 a 0 0 0 0 0 >>907 0.419 19.273 4.708 1 T 1.715e-01 0.00e+00 a 0 0 0 0 0 >>908 0.418 19.182 3.860 1 T 9.260e-01 0.00e+00 a 0 0 0 0 0 >>909 0.439 18.818 3.052 1 T 3.396e-01 0.00e+00 a 0 0 0 0 0 >>910 0.442 18.837 2.880 1 T 2.479e-01 0.00e+00 a 0 0 0 0 0 >>911 0.425 18.630 1.790 1 T 3.404e-01 0.00e+00 a 0 0 0 0 0 >>912 0.437 18.974 1.244 1 T 4.809e-01 0.00e+00 a 0 0 0 0 0 >>913 1.801 18.608 0.254 1 T 8.042e-01 0.00e+00 a 0 0 0 0 0 >>914 1.801 18.553 0.764 1 T 4.968e-01 0.00e+00 a 0 0 0 0 0 >>915 1.805 18.649 1.087 1 T 2.726e-01 0.00e+00 a 0 0 0 0 0 >>916 1.800 18.562 1.805 1 T 2.432e+01 0.00e+00 a 0 0 0 0 0 >>917 1.800 18.585 3.897 1 T 8.967e-01 0.00e+00 a 0 0 0 0 0 >>918 1.799 18.572 4.134 1 T 4.452e-01 0.00e+00 a 0 0 0 0 0 >>919 1.800 18.574 6.675 1 T 3.706e-01 0.00e+00 a 0 0 0 0 0 >>920 1.800 18.552 7.204 1 T 8.309e-01 0.00e+00 a 0 0 0 0 0 >>921 1.454 18.274 4.049 1 T 1.035e+00 0.00e+00 a 0 0 0 0 0 >>922 1.454 18.318 1.461 1 T 2.515e+01 0.00e+00 a 0 0 0 0 0 >>923 1.456 18.397 1.037 1 T 4.064e-01 0.00e+00 a 0 0 0 0 0 >>924 1.184 17.314 1.191 1 T 3.108e+01 0.00e+00 a 0 0 0 0 0 >>925 1.184 17.312 3.196 1 T 1.051e+00 0.00e+00 a 0 0 0 0 0 >>926 1.185 17.303 7.033 1 T 3.463e-01 0.00e+00 a 0 0 0 0 0 >>927 1.184 17.296 7.477 1 T 3.502e-01 0.00e+00 a 0 0 0 0 0 >>928 1.184 17.294 3.927 1 T 1.167e-01 0.00e+00 a 0 0 0 0 0 >>929 0.766 17.199 0.767 1 T 2.356e+01 0.00e+00 a 0 0 0 0 0 >>930 0.766 17.175 1.999 1 T 1.175e+00 0.00e+00 a 0 0 0 0 0 >>931 0.760 17.250 2.708 1 T 3.850e-01 0.00e+00 a 0 0 0 0 0 >>932 0.763 17.189 4.181 1 T 5.410e-01 0.00e+00 a 0 0 0 0 0 >>933 0.766 17.233 5.252 1 T 1.646e-01 0.00e+00 a 0 0 0 0 0 >>934 0.382 17.308 3.047 1 T 9.026e-01 0.00e+00 a 0 0 0 0 0 >>935 0.380 17.315 7.108 1 T 5.607e-01 0.00e+00 a 0 0 0 0 0 >>936 0.383 17.356 1.240 1 T 1.294e+00 0.00e+00 a 0 0 0 0 0 >>937 0.381 17.313 0.385 1 T 1.976e+01 0.00e+00 a 0 0 0 0 0 >>938 0.449 16.027 0.457 1 T 1.806e+01 0.00e+00 a 0 0 0 0 0 >>939 0.451 16.018 3.985 1 T 6.441e-01 0.00e+00 a 0 0 0 0 0 >>940 0.450 16.001 4.397 1 T 2.291e-01 0.00e+00 a 0 0 0 0 0 >>941 0.449 15.985 8.264 1 T 2.223e-01 0.00e+00 a 0 0 0 0 0 >>942 0.645 15.270 0.651 1 T 2.656e+01 0.00e+00 a 0 0 0 0 0 >>943 0.646 15.282 1.194 1 T 7.966e-01 0.00e+00 a 0 0 0 0 0 >>944 0.648 15.269 1.450 1 T 8.223e-01 0.00e+00 a 0 0 0 0 0 >>945 0.645 15.269 3.950 1 T 1.934e-01 0.00e+00 a 0 0 0 0 0 >>946 0.647 15.278 4.150 1 T 2.547e-01 0.00e+00 a 0 0 0 0 0 >>947 0.642 15.301 5.526 1 T 2.465e-01 0.00e+00 a 0 0 0 0 0 >>948 0.646 15.275 6.632 1 T 3.361e-01 0.00e+00 a 0 0 0 0 0 >>949 0.247 13.390 0.256 1 T 2.375e+01 0.00e+00 a 0 0 0 0 0 >>950 0.244 13.421 -0.155 1 T 6.586e-01 0.00e+00 a 0 0 0 0 0 >>951 0.247 13.370 1.121 1 T 3.131e-01 0.00e+00 a 0 0 0 0 0 >>952 0.251 13.370 1.579 1 T 1.896e-01 0.00e+00 a 0 0 0 0 0 >>953 0.250 13.382 1.815 1 T 3.762e-01 0.00e+00 a 0 0 0 0 0 >>954 0.249 13.267 3.993 1 T 1.475e-01 0.00e+00 a 0 0 0 0 0 >>955 0.249 13.459 4.366 1 T 1.749e-01 0.00e+00 a 0 0 0 0 0 >>956 0.245 13.388 7.213 1 T 2.902e-01 0.00e+00 a 0 0 0 0 0 >>957 0.624 15.365 2.988 1 T 1.767e-01 0.00e+00 a 0 0 0 0 0 >>958 2.072 17.170 2.072 1 T 5.730e+01 0.00e+00 a 0 0 0 0 0 >>959 1.250 17.913 3.927 1 T 1.563e+00 0.00e+00 a 0 0 0 0 0 >>960 0.342 24.545 9.222 1 T 2.578e-01 0.00e+00 a 0 0 0 0 0 >>961 1.800 18.624 8.156 1 T 9.550e-02 0.00e+00 a 0 0 0 0 0 >>962 1.802 18.611 9.077 1 T 1.156e-01 0.00e+00 a 0 0 0 0 0 >>963 1.819 18.600 3.422 1 T 1.243e-01 0.00e+00 a 0 0 0 0 0 >>964 1.799 18.492 2.923 1 T 1.037e-01 0.00e+00 a 0 0 0 0 0 >>965 1.818 18.614 2.625 1 T 1.228e-01 0.00e+00 a 0 0 0 0 0 >>966 1.188 17.294 4.640 1 T 9.030e-02 0.00e+00 a 0 0 0 0 0 >>967 1.187 17.294 6.324 1 T 1.167e-01 0.00e+00 a 0 0 0 0 0 >>968 1.272 17.766 0.457 1 T 2.392e-01 0.00e+00 a 0 0 0 0 0 >>969 1.273 17.872 -0.419 1 T 1.998e-01 0.00e+00 a 0 0 0 0 0 >>970 1.262 18.106 0.804 1 T 1.239e-01 0.00e+00 a 0 0 0 0 0 >>971 2.079 17.178 2.884 1 T 6.740e-01 0.00e+00 a 0 0 0 0 0 >>972 2.082 17.170 3.748 1 T 3.444e-01 0.00e+00 a 0 0 0 0 0 >>973 2.072 17.149 4.645 1 T 2.444e-01 0.00e+00 a 0 0 0 0 0 >>974 2.072 17.154 7.063 1 T 2.699e-01 0.00e+00 a 0 0 0 0 0 >>975 2.072 17.131 7.465 1 T 1.702e-01 0.00e+00 a 0 0 0 0 0 >>976 0.253 13.766 3.718 1 T 1.136e-01 0.00e+00 a 0 0 0 0 0 >>977 0.249 13.739 4.807 1 T 1.108e-01 0.00e+00 a 0 0 0 0 0 >>978 0.246 13.335 6.522 1 T 7.250e-02 0.00e+00 a 0 0 0 0 0 >>979 0.258 13.283 3.218 1 T 6.370e-02 0.00e+00 a 0 0 0 0 0 >>980 0.726 12.611 0.736 1 T 3.471e+01 0.00e+00 a 0 0 0 0 0 >>981 0.727 12.612 1.046 1 T 1.292e+00 0.00e+00 a 0 0 0 0 0 >>982 0.725 12.619 1.361 1 T 7.481e-01 0.00e+00 a 0 0 0 0 0 >>983 0.725 12.628 1.986 1 T 5.376e-01 0.00e+00 a 0 0 0 0 0 >>984 0.727 12.608 2.762 1 T 1.609e-01 0.00e+00 a 0 0 0 0 0 >>985 0.724 12.636 4.180 1 T 2.873e-01 0.00e+00 a 0 0 0 0 0 >>986 0.721 12.613 5.523 1 T 1.069e-01 0.00e+00 a 0 0 0 0 0 >>987 0.745 12.608 -0.931 1 T 1.174e-01 0.00e+00 a 0 0 0 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 . . 14.0187 ppm . . . 4.77 . . 30532 1 >> 2 . . C 13 C-aliphatic . . 85.0 ppm . . . 45.0 . . 30532 1 >> 3 . . H 1 H . . 14.0187 ppm . . . 4.77 . . 30532 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-13C NOESY aromatic' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 C C-aromatic 3 H H stop_ _Sample_label $sample_3 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_2 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_2 >> _Spectral_peak_list.Entry_ID 30532 >> _Spectral_peak_list.ID 2 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 3 >> _Spectral_peak_list.Sample_label $sample_3 >> _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 '3D 1H-13C NOESY aromatic' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _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 3 >># INAME 1 H >># INAME 2 C >># INAME 3 h >># CYANAFORMAT HCh >> 1 7.162 111.978 7.156 1 T 1.606e+00 0.00e+00 a 0 0 0 0 0 >> 2 7.163 111.926 6.648 1 T 1.805e-01 0.00e+00 a 0 0 0 0 0 >> 3 7.166 111.967 4.092 1 T 1.456e-01 0.00e+00 a 0 0 0 0 0 >> 4 7.163 111.982 1.755 1 T 2.650e-01 0.00e+00 a 0 0 0 0 0 >> 5 7.162 111.921 0.211 1 T 1.301e-01 0.00e+00 a 0 0 0 0 0 >> 6 7.153 111.891 1.023 1 T 4.400e-02 0.00e+00 a 0 0 0 0 0 >> 7 6.292 114.697 6.281 1 T 6.787e-01 0.00e+00 a 0 0 0 0 0 >> 8 6.279 114.686 5.852 1 T 5.930e-02 0.00e+00 a 0 0 0 0 0 >> 9 6.294 114.725 4.051 1 T 7.640e-02 0.00e+00 a 0 0 0 0 0 >> 10 6.277 114.680 2.741 1 T 4.760e-02 0.00e+00 a 0 0 0 0 0 >> 11 6.294 114.713 2.437 1 T 4.470e-02 0.00e+00 a 0 0 0 0 0 >> 12 6.308 114.624 7.342 1 T 3.370e-02 0.00e+00 a 0 0 0 0 0 >> 13 6.593 115.571 6.574 1 T 3.619e+00 0.00e+00 a 0 0 0 0 0 >> 14 6.592 115.566 6.847 1 T 9.116e-01 0.00e+00 a 0 0 0 0 0 >> 15 6.588 115.635 1.346 1 T 4.350e-02 0.00e+00 a 0 0 0 0 0 >> 16 6.591 115.571 0.642 1 T 1.647e-01 0.00e+00 a 0 0 0 0 0 >> 17 6.597 115.586 0.325 1 T 9.340e-02 0.00e+00 a 0 0 0 0 0 >> 18 6.602 115.622 -1.193 1 T 5.010e-02 0.00e+00 a 0 0 0 0 0 >> 19 6.792 116.575 6.780 1 T 1.134e+01 0.00e+00 a 0 0 0 0 0 >> 20 6.787 116.876 4.267 1 T 9.340e-02 0.00e+00 a 0 0 0 0 0 >> 21 6.784 116.878 2.886 1 T 1.091e-01 0.00e+00 a 0 0 0 0 0 >> 22 7.551 118.286 6.541 1 T 1.136e-01 0.00e+00 a 0 0 0 0 0 >> 23 7.555 116.778 7.546 1 T 5.052e-01 0.00e+00 a 0 0 0 0 0 >> 24 7.554 117.720 7.545 1 T 3.664e-01 0.00e+00 a 0 0 0 0 0 >> 25 7.556 116.844 3.279 1 T 6.010e-02 0.00e+00 a 0 0 0 0 0 >> 26 6.653 119.843 6.638 1 T 5.784e-01 0.00e+00 a 0 0 0 0 0 >> 27 6.651 119.896 7.148 1 T 1.112e-01 0.00e+00 a 0 0 0 0 0 >> 28 6.651 119.929 3.248 1 T 5.820e-02 0.00e+00 a 0 0 0 0 0 >> 29 6.656 119.914 1.746 1 T 6.580e-02 0.00e+00 a 0 0 0 0 0 >> 30 6.646 119.963 0.271 1 T 6.180e-02 0.00e+00 a 0 0 0 0 0 >> 31 6.657 120.027 2.708 1 T 3.870e-02 0.00e+00 a 0 0 0 0 0 >> 32 6.649 119.904 4.090 1 T 4.150e-02 0.00e+00 a 0 0 0 0 0 >> 33 7.435 123.791 7.429 1 T 3.707e+00 0.00e+00 a 0 0 0 0 0 >> 34 7.432 123.762 5.447 1 T 4.320e-02 0.00e+00 a 0 0 0 0 0 >> 35 7.434 123.791 4.643 1 T 1.539e-01 0.00e+00 a 0 0 0 0 0 >> 36 7.432 123.714 3.275 1 T 6.910e-02 0.00e+00 a 0 0 0 0 0 >> 37 7.433 123.704 3.059 1 T 9.610e-02 0.00e+00 a 0 0 0 0 0 >> 38 7.432 123.728 0.198 1 T 4.860e-02 0.00e+00 a 0 0 0 0 0 >> 39 7.028 126.014 7.013 1 T 1.406e+00 0.00e+00 a 0 0 0 0 0 >> 40 7.027 126.020 7.410 1 T 3.006e-01 0.00e+00 a 0 0 0 0 0 >> 41 7.025 125.990 4.598 1 T 9.760e-02 0.00e+00 a 0 0 0 0 0 >> 42 7.021 126.006 3.158 1 T 6.460e-02 0.00e+00 a 0 0 0 0 0 >> 43 7.022 126.022 2.912 1 T 3.490e-02 0.00e+00 a 0 0 0 0 0 >> 44 7.029 125.811 1.979 1 T 3.840e-02 0.00e+00 a 0 0 0 0 0 >> 45 7.031 125.997 1.143 1 T 8.880e-02 0.00e+00 a 0 0 0 0 0 >> 46 6.447 127.353 6.440 1 T 1.851e-01 0.00e+00 a 0 0 0 0 0 >> 47 6.446 127.306 6.996 1 T 5.290e-02 0.00e+00 a 0 0 0 0 0 >> 48 6.445 127.241 4.715 1 T 5.180e-02 0.00e+00 a 0 0 0 0 0 >> 49 5.255 127.901 5.247 1 T 3.199e+00 0.00e+00 a 0 0 0 0 0 >> 50 5.261 127.882 2.935 1 T 1.811e-01 0.00e+00 a 0 0 0 0 0 >> 51 5.258 127.904 2.471 1 T 1.924e-01 0.00e+00 a 0 0 0 0 0 >> 52 5.256 127.920 1.650 1 T 7.730e-02 0.00e+00 a 0 0 0 0 0 >> 53 5.256 127.803 1.385 1 T 8.920e-02 0.00e+00 a 0 0 0 0 0 >> 54 5.255 127.875 0.660 1 T 6.100e-02 0.00e+00 a 0 0 0 0 0 >> 55 6.990 127.889 7.001 1 T 5.066e-01 0.00e+00 a 0 0 0 0 0 >> 56 6.989 127.775 6.458 1 T 9.430e-02 0.00e+00 a 0 0 0 0 0 >> 57 6.979 127.855 7.694 1 T 3.450e-02 0.00e+00 a 0 0 0 0 0 >> 58 6.991 127.820 3.298 1 T 5.080e-02 0.00e+00 a 0 0 0 0 0 >> 59 6.986 127.887 0.379 1 T 1.066e-01 0.00e+00 a 0 0 0 0 0 >> 60 7.110 127.847 7.066 1 T 5.909e-01 0.00e+00 a 0 0 0 0 0 >> 61 7.108 127.806 6.464 1 T 4.040e-02 0.00e+00 a 0 0 0 0 0 >> 62 7.121 127.845 7.717 1 T 3.860e-02 0.00e+00 a 0 0 0 0 0 >> 63 7.118 127.833 5.782 1 T 5.160e-02 0.00e+00 a 0 0 0 0 0 >> 64 7.109 128.000 5.147 1 T 3.340e-02 0.00e+00 a 0 0 0 0 0 >> 65 7.118 127.828 3.261 1 T 4.750e-02 0.00e+00 a 0 0 0 0 0 >> 66 7.112 127.822 0.375 1 T 1.077e-01 0.00e+00 a 0 0 0 0 0 >> 67 7.297 128.999 7.288 1 T 6.146e-01 0.00e+00 a 0 0 0 0 0 >> 68 7.300 128.804 7.046 1 T 1.142e-01 0.00e+00 a 0 0 0 0 0 >> 69 7.294 129.055 6.255 1 T 3.270e-02 0.00e+00 a 0 0 0 0 0 >> 70 7.291 129.068 5.338 1 T 3.370e-02 0.00e+00 a 0 0 0 0 0 >> 71 7.295 128.831 3.266 1 T 6.340e-02 0.00e+00 a 0 0 0 0 0 >> 72 7.302 129.033 2.840 1 T 7.050e-02 0.00e+00 a 0 0 0 0 0 >> 73 7.296 128.870 1.172 1 T 6.000e-02 0.00e+00 a 0 0 0 0 0 >> 74 7.294 128.835 0.331 1 T 4.130e-02 0.00e+00 a 0 0 0 0 0 >> 75 7.700 129.338 7.358 1 T 1.081e-01 0.00e+00 a 0 0 0 0 0 >> 76 7.719 129.626 7.708 1 T 7.799e-01 0.00e+00 a 0 0 0 0 0 >> 77 7.719 128.978 7.057 1 T 1.650e-01 0.00e+00 a 0 0 0 0 0 >> 78 7.723 129.647 3.145 1 T 1.133e-01 0.00e+00 a 0 0 0 0 0 >> 79 6.869 129.967 6.852 1 T 2.823e+00 0.00e+00 a 0 0 0 0 0 >> 80 6.869 129.957 6.582 1 T 7.956e-01 0.00e+00 a 0 0 0 0 0 >> 81 6.875 129.931 4.161 1 T 7.220e-02 0.00e+00 a 0 0 0 0 0 >> 82 6.871 129.994 3.881 1 T 1.045e-01 0.00e+00 a 0 0 0 0 0 >> 83 6.858 129.976 3.390 1 T 1.782e-01 0.00e+00 a 0 0 0 0 0 >> 84 6.864 129.992 3.192 1 T 1.683e-01 0.00e+00 a 0 0 0 0 0 >> 85 6.875 129.978 0.702 1 T 1.095e-01 0.00e+00 a 0 0 0 0 0 >> 86 6.859 129.993 0.286 1 T 1.192e-01 0.00e+00 a 0 0 0 0 0 >> 87 7.438 129.626 1.151 1 T 5.130e-02 0.00e+00 a 0 0 0 0 0 >> 88 5.781 137.097 5.777 1 T 2.927e+00 0.00e+00 a 0 0 0 0 0 >> 89 5.779 137.114 7.081 1 T 1.975e-01 0.00e+00 a 0 0 0 0 0 >> 90 5.781 136.294 7.614 1 T 6.250e-02 0.00e+00 a 0 0 0 0 0 >> 91 5.781 137.091 5.126 1 T 5.610e-01 0.00e+00 a 0 0 0 0 0 >> 92 5.781 137.117 4.259 1 T 5.384e-01 0.00e+00 a 0 0 0 0 0 >> 93 5.776 136.880 3.772 1 T 5.460e-02 0.00e+00 a 0 0 0 0 0 >> 94 5.782 137.084 1.099 1 T 4.509e-01 0.00e+00 a 0 0 0 0 0 >> 95 5.782 137.106 0.374 1 T 7.270e-02 0.00e+00 a 0 0 0 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 . . 14.0187 ppm . . . 4.77 . . 30532 2 >> 2 . . C 13 C-aromatic . . 40.0 ppm . . . 120.0 . . 30532 2 >> 3 . . H 1 H . . 14.0187 ppm . . . 4.77 . . 30532 2 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 N N 3 H H stop_ _Sample_label "sample_1 (sample_3)" _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_3 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_3 >> _Spectral_peak_list.Entry_ID 30532 >> _Spectral_peak_list.ID 3 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 3 >> _Spectral_peak_list.Sample_label $sample_3 >> _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 '3D 1H-15N NOESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _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 3 >># INAME 1 H >># INAME 2 N >># INAME 3 h >># CYANAFORMAT HNh >> 1 6.967 103.171 6.961 1 T 4.316e+02 0.00e+00 a 0 0 0 0 0 >> 2 6.967 103.173 7.814 1 T 5.633e+01 0.00e+00 a 0 0 0 0 0 >> 3 6.960 103.166 8.290 1 T 2.963e+01 0.00e+00 a 0 0 0 0 0 >> 4 6.959 103.171 4.346 1 T 2.358e+01 0.00e+00 a 0 0 0 0 0 >> 5 6.962 103.177 7.388 1 T 5.151e+00 0.00e+00 a 0 0 0 0 0 >> 6 6.967 103.165 1.472 1 T 2.481e+01 0.00e+00 a 0 0 0 0 0 >> 7 6.960 103.164 1.050 1 T 2.663e+01 0.00e+00 a 0 0 0 0 0 >> 8 6.961 103.177 2.533 1 T 5.151e+00 0.00e+00 a 0 0 0 0 0 >> 9 8.012 108.851 8.015 1 T 8.781e+02 0.00e+00 a 0 0 0 0 0 >> 10 8.012 108.840 9.058 1 T 6.561e+00 0.00e+00 a 0 0 0 0 0 >> 11 8.012 108.854 4.799 1 T 5.534e+01 0.00e+00 a 0 0 0 0 0 >> 12 8.012 108.855 4.287 1 T 4.145e+01 0.00e+00 a 0 0 0 0 0 >> 13 8.012 108.855 3.708 1 T 3.485e+01 0.00e+00 a 0 0 0 0 0 >> 14 8.012 108.860 2.626 1 T 1.512e+01 0.00e+00 a 0 0 0 0 0 >> 15 8.012 108.869 2.170 1 T 4.352e+00 0.00e+00 a 0 0 0 0 0 >> 16 8.013 108.849 0.272 1 T 3.072e+01 0.00e+00 a 0 0 0 0 0 >> 17 8.014 108.844 -0.177 1 T 3.939e+00 0.00e+00 a 0 0 0 0 0 >> 18 8.810 108.908 8.815 1 T 3.327e+02 0.00e+00 a 0 0 0 0 0 >> 19 8.809 108.911 9.587 1 T 2.162e+01 0.00e+00 a 0 0 0 0 0 >> 20 8.810 108.911 7.564 1 T 6.770e+01 0.00e+00 a 0 0 0 0 0 >> 21 8.810 108.895 4.784 1 T 7.503e+00 0.00e+00 a 0 0 0 0 0 >> 22 8.811 108.904 4.326 1 T 1.877e+01 0.00e+00 a 0 0 0 0 0 >> 23 8.810 108.903 2.142 1 T 7.369e+00 0.00e+00 a 0 0 0 0 0 >> 24 8.810 108.903 1.483 1 T 7.369e+00 0.00e+00 a 0 0 0 0 0 >> 25 8.811 108.891 1.105 1 T 9.501e+00 0.00e+00 a 0 0 0 0 0 >> 26 8.811 108.891 1.105 1 T 9.501e+00 0.00e+00 a 0 0 0 0 0 >> 27 7.674 108.887 7.668 1 T 4.060e+02 0.00e+00 a 0 0 0 0 0 >> 28 7.674 108.892 8.187 1 T 3.542e+01 0.00e+00 a 0 0 0 0 0 >> 29 7.671 108.915 8.847 1 T 4.490e+00 0.00e+00 a 0 0 0 0 0 >> 30 7.673 108.859 6.521 1 T 2.916e+00 0.00e+00 a 0 0 0 0 0 >> 31 7.674 108.892 4.572 1 T 1.575e+01 0.00e+00 a 0 0 0 0 0 >> 32 7.674 108.887 3.899 1 T 1.189e+02 0.00e+00 a 0 0 0 0 0 >> 33 7.673 108.884 2.593 1 T 5.759e+00 0.00e+00 a 0 0 0 0 0 >> 34 7.672 108.885 2.005 1 T 5.365e+00 0.00e+00 a 0 0 0 0 0 >> 35 7.673 108.909 1.558 1 T 3.296e+00 0.00e+00 a 0 0 0 0 0 >> 36 7.674 108.888 0.752 1 T 2.744e+00 0.00e+00 a 0 0 0 0 0 >> 37 8.340 109.391 8.341 1 T 6.424e+02 0.00e+00 a 0 0 0 0 0 >> 38 8.339 109.391 5.106 1 T 1.374e+02 0.00e+00 a 0 0 0 0 0 >> 39 8.340 109.392 4.172 1 T 6.405e+01 0.00e+00 a 0 0 0 0 0 >> 40 8.341 109.426 2.992 1 T 1.568e+00 0.00e+00 a 0 0 0 0 0 >> 41 8.339 109.390 1.463 1 T 7.225e+01 0.00e+00 a 0 0 0 0 0 >> 42 8.340 109.388 1.827 1 T 2.965e+01 0.00e+00 a 0 0 0 0 0 >> 43 8.340 109.388 0.710 1 T 2.965e+01 0.00e+00 a 0 0 0 0 0 >> 44 8.346 109.399 4.673 1 T 6.604e+00 0.00e+00 a 0 0 0 0 0 >> 45 7.855 110.235 7.849 1 T 5.802e+02 0.00e+00 a 0 0 0 0 0 >> 46 7.855 110.259 8.869 1 T 1.001e+01 0.00e+00 a 0 0 0 0 0 >> 47 7.856 110.267 9.583 1 T 8.640e+00 0.00e+00 a 0 0 0 0 0 >> 48 7.854 110.234 5.285 1 T 7.732e+01 0.00e+00 a 0 0 0 0 0 >> 49 7.854 110.233 4.025 1 T 7.448e+01 0.00e+00 a 0 0 0 0 0 >> 50 7.848 110.252 2.989 1 T 3.338e+00 0.00e+00 a 0 0 0 0 0 >> 51 7.848 110.199 2.541 1 T 1.980e+00 0.00e+00 a 0 0 0 0 0 >> 52 7.855 110.237 1.728 1 T 1.717e+01 0.00e+00 a 0 0 0 0 0 >> 53 7.855 110.234 0.710 1 T 4.118e+01 0.00e+00 a 0 0 0 0 0 >> 54 7.854 110.237 4.364 1 T 1.717e+01 0.00e+00 a 0 0 0 0 0 >> 55 7.855 110.252 8.333 1 T 3.338e+00 0.00e+00 a 0 0 0 0 0 >> 56 7.855 110.237 1.459 1 T 1.717e+01 0.00e+00 a 0 0 0 0 0 >> 57 7.163 111.538 7.166 1 T 6.110e+02 0.00e+00 a 0 0 0 0 0 >> 58 7.163 111.546 6.780 1 T 2.934e+02 0.00e+00 a 0 0 0 0 0 >> 59 7.163 111.532 3.002 1 T 1.456e+01 0.00e+00 a 0 0 0 0 0 >> 60 7.162 111.534 2.533 1 T 1.345e+01 0.00e+00 a 0 0 0 0 0 >> 61 7.163 111.539 1.238 1 T 1.526e+01 0.00e+00 a 0 0 0 0 0 >> 62 7.163 111.530 0.921 1 T 1.790e+01 0.00e+00 a 0 0 0 0 0 >> 63 7.162 111.509 3.850 1 T 1.829e+00 0.00e+00 a 0 0 0 0 0 >> 64 6.791 111.539 6.782 1 T 6.495e+02 0.00e+00 a 0 0 0 0 0 >> 65 6.791 111.546 7.168 1 T 3.277e+02 0.00e+00 a 0 0 0 0 0 >> 66 6.799 111.557 7.611 1 T 4.356e+00 0.00e+00 a 0 0 0 0 0 >> 67 6.799 111.542 5.979 1 T 4.629e+00 0.00e+00 a 0 0 0 0 0 >> 68 6.792 111.562 3.005 1 T 7.014e+00 0.00e+00 a 0 0 0 0 0 >> 69 6.790 111.566 2.520 1 T 5.096e+00 0.00e+00 a 0 0 0 0 0 >> 70 6.791 111.541 0.874 1 T 1.293e+01 0.00e+00 a 0 0 0 0 0 >> 71 6.791 111.542 1.240 1 T 8.154e+00 0.00e+00 a 0 0 0 0 0 >> 72 7.384 111.466 7.388 1 T 3.755e+02 0.00e+00 a 0 0 0 0 0 >> 73 7.391 111.494 4.132 1 T 3.194e+01 0.00e+00 a 0 0 0 0 0 >> 74 7.392 111.498 3.746 1 T 3.181e+01 0.00e+00 a 0 0 0 0 0 >> 75 7.381 111.509 2.544 1 T 6.535e+00 0.00e+00 a 0 0 0 0 0 >> 76 7.381 111.557 1.808 1 T 2.110e+00 0.00e+00 a 0 0 0 0 0 >> 77 7.383 111.465 1.042 1 T 8.758e+00 0.00e+00 a 0 0 0 0 0 >> 78 7.392 111.549 5.482 1 T 7.248e+00 0.00e+00 a 0 0 0 0 0 >> 79 7.385 111.494 7.780 1 T 3.194e+01 0.00e+00 a 0 0 0 0 0 >> 80 7.995 111.936 7.991 1 T 6.090e+02 0.00e+00 a 0 0 0 0 0 >> 81 7.993 111.928 5.828 1 T 1.520e+01 0.00e+00 a 0 0 0 0 0 >> 82 7.995 111.935 4.750 1 T 4.095e+01 0.00e+00 a 0 0 0 0 0 >> 83 7.993 111.919 4.321 1 T 8.288e+00 0.00e+00 a 0 0 0 0 0 >> 84 7.994 111.936 3.892 1 T 1.765e+01 0.00e+00 a 0 0 0 0 0 >> 85 7.999 111.909 1.937 1 T 1.874e+00 0.00e+00 a 0 0 0 0 0 >> 86 7.995 111.934 1.160 1 T 2.046e+01 0.00e+00 a 0 0 0 0 0 >> 87 7.996 111.928 0.423 1 T 1.805e+01 0.00e+00 a 0 0 0 0 0 >> 88 7.540 112.303 7.531 1 T 5.565e+02 0.00e+00 a 0 0 0 0 0 >> 89 7.540 112.307 6.885 1 T 3.627e+02 0.00e+00 a 0 0 0 0 0 >> 90 7.541 112.315 4.752 1 T 2.387e+00 0.00e+00 a 0 0 0 0 0 >> 91 7.538 112.267 4.028 1 T 2.922e+00 0.00e+00 a 0 0 0 0 0 >> 92 7.540 112.310 2.917 1 T 1.106e+01 0.00e+00 a 0 0 0 0 0 >> 93 6.894 112.304 6.884 1 T 5.437e+02 0.00e+00 a 0 0 0 0 0 >> 94 6.894 112.308 7.531 1 T 3.674e+02 0.00e+00 a 0 0 0 0 0 >> 95 6.895 112.325 4.743 1 T 2.908e+00 0.00e+00 a 0 0 0 0 0 >> 96 6.893 112.290 2.914 1 T 5.609e+00 0.00e+00 a 0 0 0 0 0 >> 97 7.246 113.632 7.247 1 T 5.999e+02 0.00e+00 a 0 0 0 0 0 >> 98 7.246 113.634 8.467 1 T 3.226e+01 0.00e+00 a 0 0 0 0 0 >> 99 7.244 113.633 4.686 1 T 2.603e+01 0.00e+00 a 0 0 0 0 0 >> 100 7.245 113.632 4.014 1 T 5.164e+01 0.00e+00 a 0 0 0 0 0 >> 101 7.246 113.631 3.034 1 T 1.528e+01 0.00e+00 a 0 0 0 0 0 >> 102 7.246 113.635 2.152 1 T 1.004e+01 0.00e+00 a 0 0 0 0 0 >> 103 7.246 113.630 1.260 1 T 5.008e+01 0.00e+00 a 0 0 0 0 0 >> 104 7.246 113.633 0.944 1 T 3.897e+01 0.00e+00 a 0 0 0 0 0 >> 105 7.247 113.647 0.405 1 T 3.241e+00 0.00e+00 a 0 0 0 0 0 >> 106 9.151 114.270 9.151 1 T 4.483e+02 0.00e+00 a 0 0 0 0 0 >> 107 9.158 114.296 8.566 1 T 3.972e+00 0.00e+00 a 0 0 0 0 0 >> 108 9.145 114.276 7.611 1 T 3.932e+00 0.00e+00 a 0 0 0 0 0 >> 109 9.150 114.268 5.515 1 T 9.067e+01 0.00e+00 a 0 0 0 0 0 >> 110 9.162 114.260 4.800 1 T 2.445e+01 0.00e+00 a 0 0 0 0 0 >> 111 9.152 114.276 4.328 1 T 1.074e+01 0.00e+00 a 0 0 0 0 0 >> 112 9.152 114.272 3.837 1 T 9.281e+00 0.00e+00 a 0 0 0 0 0 >> 113 9.150 114.267 3.305 1 T 1.304e+01 0.00e+00 a 0 0 0 0 0 >> 114 9.151 114.267 1.178 1 T 1.319e+01 0.00e+00 a 0 0 0 0 0 >> 115 8.471 114.565 8.475 1 T 4.453e+02 0.00e+00 a 0 0 0 0 0 >> 116 8.470 114.560 7.239 1 T 2.151e+01 0.00e+00 a 0 0 0 0 0 >> 117 8.471 114.566 4.868 1 T 7.622e+01 0.00e+00 a 0 0 0 0 0 >> 118 8.471 114.567 4.099 1 T 2.708e+01 0.00e+00 a 0 0 0 0 0 >> 119 8.471 114.565 2.149 1 T 2.941e+01 0.00e+00 a 0 0 0 0 0 >> 120 8.470 114.564 1.257 1 T 7.685e+01 0.00e+00 a 0 0 0 0 0 >> 121 8.471 114.564 0.938 1 T 7.685e+01 0.00e+00 a 0 0 0 0 0 >> 122 7.388 114.972 7.391 1 T 3.305e+02 0.00e+00 a 0 0 0 0 0 >> 123 7.390 114.976 6.521 1 T 2.342e+01 0.00e+00 a 0 0 0 0 0 >> 124 7.382 114.968 4.589 1 T 1.507e+01 0.00e+00 a 0 0 0 0 0 >> 125 7.387 114.968 4.295 1 T 5.068e+00 0.00e+00 a 0 0 0 0 0 >> 126 7.388 114.963 3.910 1 T 1.345e+01 0.00e+00 a 0 0 0 0 0 >> 127 7.387 114.968 2.602 1 T 3.200e+01 0.00e+00 a 0 0 0 0 0 >> 128 7.387 114.968 2.001 1 T 3.204e+01 0.00e+00 a 0 0 0 0 0 >> 129 7.387 114.928 1.423 1 T 3.045e+00 0.00e+00 a 0 0 0 0 0 >> 130 7.384 114.919 0.783 1 T 3.986e+00 0.00e+00 a 0 0 0 0 0 >> 131 7.390 114.975 8.205 1 T 8.803e+00 0.00e+00 a 0 0 0 0 0 >> 132 7.388 114.974 8.836 1 T 2.457e+01 0.00e+00 a 0 0 0 0 0 >> 133 7.389 114.975 7.714 1 T 8.803e+00 0.00e+00 a 0 0 0 0 0 >> 134 9.055 115.096 9.052 1 T 4.421e+02 0.00e+00 a 0 0 0 0 0 >> 135 9.050 115.059 8.002 1 T 3.703e+00 0.00e+00 a 0 0 0 0 0 >> 136 9.055 115.096 7.141 1 T 2.473e+01 0.00e+00 a 0 0 0 0 0 >> 137 9.055 115.097 5.830 1 T 6.321e+01 0.00e+00 a 0 0 0 0 0 >> 138 9.048 115.099 5.206 1 T 4.674e+00 0.00e+00 a 0 0 0 0 0 >> 139 9.056 115.099 4.325 1 T 5.370e+01 0.00e+00 a 0 0 0 0 0 >> 140 9.056 115.108 4.666 1 T 7.740e+00 0.00e+00 a 0 0 0 0 0 >> 141 9.056 115.108 3.817 1 T 7.740e+00 0.00e+00 a 0 0 0 0 0 >> 142 9.058 115.084 2.880 1 T 1.882e+00 0.00e+00 a 0 0 0 0 0 >> 143 9.054 115.121 1.892 1 T 1.169e+00 0.00e+00 a 0 0 0 0 0 >> 144 9.056 115.096 1.166 1 T 2.739e+01 0.00e+00 a 0 0 0 0 0 >> 145 9.055 115.092 0.445 1 T 2.477e+01 0.00e+00 a 0 0 0 0 0 >> 146 6.538 115.728 6.511 1 T 2.574e+02 0.00e+00 a 0 0 0 0 0 >> 147 6.540 115.713 7.390 1 T 9.277e+00 0.00e+00 a 0 0 0 0 0 >> 148 6.471 115.735 6.498 1 T 2.844e+02 0.00e+00 a 0 0 0 0 0 >> 149 6.471 115.727 7.390 1 T 4.791e+00 0.00e+00 a 0 0 0 0 0 >> 150 6.537 115.752 4.244 1 T 5.165e+00 0.00e+00 a 0 0 0 0 0 >> 151 6.471 115.756 4.245 1 T 2.968e+00 0.00e+00 a 0 0 0 0 0 >> 152 6.538 115.731 2.600 1 T 1.637e+01 0.00e+00 a 0 0 0 0 0 >> 153 6.470 115.743 2.605 1 T 9.386e+00 0.00e+00 a 0 0 0 0 0 >> 154 6.471 115.741 1.999 1 T 1.022e+01 0.00e+00 a 0 0 0 0 0 >> 155 6.538 115.727 2.004 1 T 2.058e+01 0.00e+00 a 0 0 0 0 0 >> 156 7.952 115.910 7.949 1 T 7.112e+02 0.00e+00 a 0 0 0 0 0 >> 157 7.952 115.915 6.891 1 T 2.679e+02 0.00e+00 a 0 0 0 0 0 >> 158 7.953 115.870 4.743 1 T 1.658e+00 0.00e+00 a 0 0 0 0 0 >> 159 7.950 115.925 4.020 1 T 3.667e+00 0.00e+00 a 0 0 0 0 0 >> 160 7.953 115.898 2.913 1 T 4.476e+00 0.00e+00 a 0 0 0 0 0 >> 161 7.952 115.913 2.403 1 T 3.332e+01 0.00e+00 a 0 0 0 0 0 >> 162 6.898 115.917 7.949 1 T 2.860e+02 0.00e+00 a 0 0 0 0 0 >> 163 6.898 115.914 6.889 1 T 6.825e+02 0.00e+00 a 0 0 0 0 0 >> 164 6.900 115.885 4.764 1 T 1.402e+00 0.00e+00 a 0 0 0 0 0 >> 165 6.899 115.886 2.908 1 T 4.466e+00 0.00e+00 a 0 0 0 0 0 >> 166 6.899 115.917 2.400 1 T 1.091e+01 0.00e+00 a 0 0 0 0 0 >> 167 8.810 116.283 8.810 1 T 6.120e+02 0.00e+00 a 0 0 0 0 0 >> 168 8.810 116.282 5.530 1 T 1.200e+02 0.00e+00 a 0 0 0 0 0 >> 169 8.804 116.282 4.751 1 T 2.868e+01 0.00e+00 a 0 0 0 0 0 >> 170 8.810 116.281 4.191 1 T 9.153e+00 0.00e+00 a 0 0 0 0 0 >> 171 8.810 116.279 3.905 1 T 1.414e+01 0.00e+00 a 0 0 0 0 0 >> 172 8.810 116.282 1.953 1 T 3.330e+01 0.00e+00 a 0 0 0 0 0 >> 173 8.811 116.281 1.402 1 T 8.804e+00 0.00e+00 a 0 0 0 0 0 >> 174 8.810 116.282 0.720 1 T 3.612e+01 0.00e+00 a 0 0 0 0 0 >> 175 8.810 116.282 0.418 1 T 3.612e+01 0.00e+00 a 0 0 0 0 0 >> 176 8.811 116.281 1.197 1 T 8.804e+00 0.00e+00 a 0 0 0 0 0 >> 177 8.809 116.288 -1.152 1 T 5.284e+00 0.00e+00 a 0 0 0 0 0 >> 178 8.240 116.417 8.240 1 T 4.860e+02 0.00e+00 a 0 0 0 0 0 >> 179 8.240 116.422 7.214 1 T 4.295e+01 0.00e+00 a 0 0 0 0 0 >> 180 8.240 116.419 4.747 1 T 6.291e+00 0.00e+00 a 0 0 0 0 0 >> 181 8.240 116.416 3.989 1 T 6.006e+01 0.00e+00 a 0 0 0 0 0 >> 182 8.241 116.423 3.716 1 T 4.977e+00 0.00e+00 a 0 0 0 0 0 >> 183 8.240 116.423 3.066 1 T 4.977e+00 0.00e+00 a 0 0 0 0 0 >> 184 8.241 116.422 1.253 1 T 4.669e+01 0.00e+00 a 0 0 0 0 0 >> 185 8.241 116.407 0.392 1 T 3.164e+00 0.00e+00 a 0 0 0 0 0 >> 186 9.107 116.949 9.116 1 T 3.143e+02 0.00e+00 a 0 0 0 0 0 >> 187 9.101 117.003 7.724 1 T 4.987e+00 0.00e+00 a 0 0 0 0 0 >> 188 9.107 116.950 5.666 1 T 6.726e+01 0.00e+00 a 0 0 0 0 0 >> 189 9.106 116.946 5.215 1 T 1.240e+01 0.00e+00 a 0 0 0 0 0 >> 190 9.107 116.950 4.915 1 T 8.410e+00 0.00e+00 a 0 0 0 0 0 >> 191 9.107 116.955 3.830 1 T 2.630e+01 0.00e+00 a 0 0 0 0 0 >> 192 9.107 116.948 3.194 1 T 1.674e+01 0.00e+00 a 0 0 0 0 0 >> 193 9.110 116.957 0.944 1 T 8.788e+00 0.00e+00 a 0 0 0 0 0 >> 194 9.108 116.943 0.317 1 T 2.995e+00 0.00e+00 a 0 0 0 0 0 >> 195 9.111 116.943 4.269 1 T 9.952e-01 0.00e+00 a 0 0 0 0 0 >> 196 8.403 116.920 8.397 1 T 4.748e+02 0.00e+00 a 0 0 0 0 0 >> 197 8.403 116.921 7.185 1 T 5.138e+01 0.00e+00 a 0 0 0 0 0 >> 198 8.402 116.921 6.950 1 T 5.138e+01 0.00e+00 a 0 0 0 0 0 >> 199 8.403 116.918 3.940 1 T 1.470e+01 0.00e+00 a 0 0 0 0 0 >> 200 8.404 116.909 3.110 1 T 1.121e+01 0.00e+00 a 0 0 0 0 0 >> 201 8.403 116.916 2.664 1 T 3.030e+01 0.00e+00 a 0 0 0 0 0 >> 202 8.403 116.918 1.882 1 T 8.823e+01 0.00e+00 a 0 0 0 0 0 >> 203 8.402 116.918 3.708 1 T 1.272e+01 0.00e+00 a 0 0 0 0 0 >> 204 8.404 116.916 0.392 1 T 3.904e+01 0.00e+00 a 0 0 0 0 0 >> 205 8.403 116.918 1.248 1 T 1.272e+01 0.00e+00 a 0 0 0 0 0 >> 206 8.154 117.203 8.157 1 T 3.589e+02 0.00e+00 a 0 0 0 0 0 >> 207 8.153 117.205 4.687 1 T 6.024e+01 0.00e+00 a 0 0 0 0 0 >> 208 8.153 117.201 3.862 1 T 3.639e+01 0.00e+00 a 0 0 0 0 0 >> 209 8.153 117.194 1.899 1 T 1.855e+01 0.00e+00 a 0 0 0 0 0 >> 210 8.149 117.211 1.239 1 T 5.355e+00 0.00e+00 a 0 0 0 0 0 >> 211 8.152 117.211 2.321 1 T 5.355e+00 0.00e+00 a 0 0 0 0 0 >> 212 6.917 116.827 6.916 1 T 6.129e+02 0.00e+00 a 0 0 0 0 0 >> 213 6.917 116.829 8.400 1 T 3.194e+01 0.00e+00 a 0 0 0 0 0 >> 214 6.917 116.828 3.691 1 T 5.927e+01 0.00e+00 a 0 0 0 0 0 >> 215 6.918 116.843 3.037 1 T 4.162e+00 0.00e+00 a 0 0 0 0 0 >> 216 6.917 116.829 1.811 1 T 1.420e+02 0.00e+00 a 0 0 0 0 0 >> 217 6.920 116.829 0.414 1 T 1.020e+00 0.00e+00 a 0 0 0 0 0 >> 218 6.920 116.829 0.858 1 T 1.202e+01 0.00e+00 a 0 0 0 0 0 >> 219 6.919 116.843 2.675 1 T 8.162e+00 0.00e+00 a 0 0 0 0 0 >> 220 8.257 118.238 9.042 1 T 3.698e+01 0.00e+00 a 0 0 0 0 0 >> 221 8.254 118.242 8.257 1 T 7.068e+02 0.00e+00 a 0 0 0 0 0 >> 222 8.253 118.242 4.502 1 T 3.800e+01 0.00e+00 a 0 0 0 0 0 >> 223 8.253 118.241 4.015 1 T 2.912e+01 0.00e+00 a 0 0 0 0 0 >> 224 8.254 118.241 2.911 1 T 1.051e+02 0.00e+00 a 0 0 0 0 0 >> 225 8.254 118.241 1.808 1 T 4.781e+01 0.00e+00 a 0 0 0 0 0 >> 226 8.257 118.211 0.785 1 T 1.578e+00 0.00e+00 a 0 0 0 0 0 >> 227 8.251 118.272 3.443 1 T 3.703e+00 0.00e+00 a 0 0 0 0 0 >> 228 8.405 119.153 8.400 1 T 6.051e+02 0.00e+00 a 0 0 0 0 0 >> 229 8.404 119.149 5.528 1 T 1.878e+01 0.00e+00 a 0 0 0 0 0 >> 230 8.404 119.123 4.767 1 T 6.230e+00 0.00e+00 a 0 0 0 0 0 >> 231 8.405 119.152 4.177 1 T 1.070e+02 0.00e+00 a 0 0 0 0 0 >> 232 8.405 119.150 2.020 1 T 2.455e+01 0.00e+00 a 0 0 0 0 0 >> 233 8.405 119.121 1.450 1 T 2.599e+00 0.00e+00 a 0 0 0 0 0 >> 234 8.404 119.152 0.682 1 T 6.598e+00 0.00e+00 a 0 0 0 0 0 >> 235 8.183 119.607 8.177 1 T 9.092e+02 0.00e+00 a 0 0 0 0 0 >> 236 8.174 119.651 4.301 1 T 4.822e+01 0.00e+00 a 0 0 0 0 0 >> 237 8.178 119.643 3.739 1 T 5.727e+01 0.00e+00 a 0 0 0 0 0 >> 238 8.175 119.656 1.981 1 T 5.223e+01 0.00e+00 a 0 0 0 0 0 >> 239 8.190 119.571 1.548 1 T 4.896e+01 0.00e+00 a 0 0 0 0 0 >> 240 8.190 119.573 1.161 1 T 1.505e+01 0.00e+00 a 0 0 0 0 0 >> 241 8.191 119.672 7.427 1 T 8.733e+00 0.00e+00 a 0 0 0 0 0 >> 242 8.192 119.573 0.753 1 T 1.505e+01 0.00e+00 a 0 0 0 0 0 >> 243 8.292 119.821 1.028 1 T 2.652e+01 0.00e+00 a 0 0 0 0 0 >> 244 8.189 119.672 4.544 1 T 8.733e+00 0.00e+00 a 0 0 0 0 0 >> 245 8.175 119.672 4.653 1 T 8.733e+00 0.00e+00 a 0 0 0 0 0 >> 246 8.175 119.672 0.297 1 T 8.733e+00 0.00e+00 a 0 0 0 0 0 >> 247 8.290 119.820 1.474 1 T 1.117e+02 0.00e+00 a 0 0 0 0 0 >> 248 8.288 119.821 2.767 1 T 2.652e+01 0.00e+00 a 0 0 0 0 0 >> 249 8.290 119.820 4.080 1 T 5.603e+01 0.00e+00 a 0 0 0 0 0 >> 250 8.288 119.814 4.566 1 T 1.315e+01 0.00e+00 a 0 0 0 0 0 >> 251 8.290 119.822 6.956 1 T 5.408e+01 0.00e+00 a 0 0 0 0 0 >> 252 8.290 119.819 8.287 1 T 9.405e+02 0.00e+00 a 0 0 0 0 0 >> 253 8.289 119.821 2.485 1 T 2.652e+01 0.00e+00 a 0 0 0 0 0 >> 254 8.380 120.120 8.381 1 T 4.200e+02 0.00e+00 a 0 0 0 0 0 >> 255 8.377 120.119 9.371 1 T 2.123e+01 0.00e+00 a 0 0 0 0 0 >> 256 8.376 120.129 7.405 1 T 6.037e+00 0.00e+00 a 0 0 0 0 0 >> 257 8.377 120.111 3.829 1 T 5.247e+01 0.00e+00 a 0 0 0 0 0 >> 258 8.379 120.115 2.370 1 T 9.703e+00 0.00e+00 a 0 0 0 0 0 >> 259 8.378 120.117 1.940 1 T 2.525e+01 0.00e+00 a 0 0 0 0 0 >> 260 8.380 120.154 1.258 1 T 2.002e+00 0.00e+00 a 0 0 0 0 0 >> 261 8.376 120.113 4.676 1 T 1.849e+01 0.00e+00 a 0 0 0 0 0 >> 262 8.379 120.129 5.458 1 T 3.037e+00 0.00e+00 a 0 0 0 0 0 >> 263 8.551 120.218 8.550 1 T 3.661e+02 0.00e+00 a 0 0 0 0 0 >> 264 8.553 120.251 7.737 1 T 4.176e+00 0.00e+00 a 0 0 0 0 0 >> 265 8.548 120.211 5.735 1 T 3.024e+00 0.00e+00 a 0 0 0 0 0 >> 266 8.550 120.218 4.829 1 T 3.501e+01 0.00e+00 a 0 0 0 0 0 >> 267 8.551 120.218 4.234 1 T 4.871e+01 0.00e+00 a 0 0 0 0 0 >> 268 8.551 120.215 2.894 1 T 1.378e+01 0.00e+00 a 0 0 0 0 0 >> 269 8.551 120.222 2.474 1 T 2.542e+01 0.00e+00 a 0 0 0 0 0 >> 270 8.551 120.211 1.188 1 T 1.427e+01 0.00e+00 a 0 0 0 0 0 >> 271 8.101 120.633 4.673 1 T 8.049e+00 0.00e+00 a 0 0 0 0 0 >> 272 8.101 120.638 8.098 1 T 9.361e+02 0.00e+00 a 0 0 0 0 0 >> 273 8.101 120.645 3.937 1 T 5.278e+01 0.00e+00 a 0 0 0 0 0 >> 274 8.101 120.644 3.044 1 T 3.683e+01 0.00e+00 a 0 0 0 0 0 >> 275 8.101 120.661 1.818 1 T 4.418e+00 0.00e+00 a 0 0 0 0 0 >> 276 8.101 120.646 1.252 1 T 1.665e+02 0.00e+00 a 0 0 0 0 0 >> 277 8.102 120.656 0.365 1 T 2.149e+00 0.00e+00 a 0 0 0 0 0 >> 278 8.470 120.862 9.142 1 T 3.856e+01 0.00e+00 a 0 0 0 0 0 >> 279 8.470 120.860 8.473 1 T 4.905e+02 0.00e+00 a 0 0 0 0 0 >> 280 8.470 120.861 7.347 1 T 4.360e+01 0.00e+00 a 0 0 0 0 0 >> 281 8.470 120.862 6.514 1 T 1.701e+01 0.00e+00 a 0 0 0 0 0 >> 282 8.474 120.849 4.774 1 T 1.778e+00 0.00e+00 a 0 0 0 0 0 >> 283 8.470 120.860 3.335 1 T 2.299e+01 0.00e+00 a 0 0 0 0 0 >> 284 8.470 120.860 2.732 1 T 4.996e+01 0.00e+00 a 0 0 0 0 0 >> 285 8.470 120.860 1.702 1 T 6.882e+01 0.00e+00 a 0 0 0 0 0 >> 286 8.470 120.860 0.801 1 T 2.600e+01 0.00e+00 a 0 0 0 0 0 >> 287 8.470 120.855 0.404 1 T 1.130e+01 0.00e+00 a 0 0 0 0 0 >> 288 7.629 120.882 7.624 1 T 6.904e+02 0.00e+00 a 0 0 0 0 0 >> 289 7.628 120.867 8.256 1 T 4.042e+01 0.00e+00 a 0 0 0 0 0 >> 290 7.628 120.864 9.143 1 T 4.084e+01 0.00e+00 a 0 0 0 0 0 >> 291 7.629 120.891 4.045 1 T 4.080e+01 0.00e+00 a 0 0 0 0 0 >> 292 7.630 120.902 3.585 1 T 1.607e+01 0.00e+00 a 0 0 0 0 0 >> 293 7.633 120.904 2.880 1 T 3.752e+00 0.00e+00 a 0 0 0 0 0 >> 294 7.629 120.885 2.223 1 T 1.125e+02 0.00e+00 a 0 0 0 0 0 >> 295 7.629 120.889 1.676 1 T 3.230e+01 0.00e+00 a 0 0 0 0 0 >> 296 7.629 120.875 0.826 1 T 4.493e+00 0.00e+00 a 0 0 0 0 0 >> 297 7.353 121.202 7.351 1 T 5.320e+02 0.00e+00 a 0 0 0 0 0 >> 298 7.355 121.203 6.924 1 T 4.568e+01 0.00e+00 a 0 0 0 0 0 >> 299 7.353 121.203 8.467 1 T 4.568e+01 0.00e+00 a 0 0 0 0 0 >> 300 7.354 121.199 0.397 1 T 1.605e+01 0.00e+00 a 0 0 0 0 0 >> 301 7.356 121.217 9.139 1 T 5.168e+00 0.00e+00 a 0 0 0 0 0 >> 302 7.353 121.204 3.604 1 T 3.709e+01 0.00e+00 a 0 0 0 0 0 >> 303 7.354 121.201 1.730 1 T 1.063e+02 0.00e+00 a 0 0 0 0 0 >> 304 7.354 121.200 0.850 1 T 8.656e+01 0.00e+00 a 0 0 0 0 0 >> 305 7.354 121.199 2.679 1 T 1.605e+01 0.00e+00 a 0 0 0 0 0 >> 306 7.353 121.199 1.234 1 T 1.605e+01 0.00e+00 a 0 0 0 0 0 >> 307 7.354 121.199 3.041 1 T 1.605e+01 0.00e+00 a 0 0 0 0 0 >> 308 8.842 121.006 8.836 1 T 6.018e+02 0.00e+00 a 0 0 0 0 0 >> 309 8.842 121.011 8.257 1 T 4.218e+01 0.00e+00 a 0 0 0 0 0 >> 310 8.842 121.009 7.394 1 T 3.310e+01 0.00e+00 a 0 0 0 0 0 >> 311 8.840 121.008 6.885 1 T 3.532e+00 0.00e+00 a 0 0 0 0 0 >> 312 8.841 121.000 6.511 1 T 5.080e+00 0.00e+00 a 0 0 0 0 0 >> 313 8.843 120.999 4.333 1 T 3.561e+01 0.00e+00 a 0 0 0 0 0 >> 314 8.842 121.005 2.878 1 T 6.476e+01 0.00e+00 a 0 0 0 0 0 >> 315 8.845 120.981 1.857 1 T 4.200e+00 0.00e+00 a 0 0 0 0 0 >> 316 8.843 121.005 2.619 1 T 6.476e+01 0.00e+00 a 0 0 0 0 0 >> 317 9.588 121.056 9.587 1 T 4.860e+02 0.00e+00 a 0 0 0 0 0 >> 318 9.589 121.062 8.809 1 T 2.985e+01 0.00e+00 a 0 0 0 0 0 >> 319 9.591 121.073 7.848 1 T 1.078e+01 0.00e+00 a 0 0 0 0 0 >> 320 9.589 121.059 7.549 1 T 6.931e+00 0.00e+00 a 0 0 0 0 0 >> 321 9.589 121.057 4.355 1 T 5.902e+01 0.00e+00 a 0 0 0 0 0 >> 322 9.588 121.054 4.029 1 T 6.346e+01 0.00e+00 a 0 0 0 0 0 >> 323 9.589 121.058 1.831 1 T 7.691e+01 0.00e+00 a 0 0 0 0 0 >> 324 9.587 121.057 1.472 1 T 3.674e+00 0.00e+00 a 0 0 0 0 0 >> 325 9.587 121.057 0.725 1 T 3.674e+00 0.00e+00 a 0 0 0 0 0 >> 326 8.255 121.418 8.258 1 T 5.199e+02 0.00e+00 a 0 0 0 0 0 >> 327 8.255 121.417 7.625 1 T 4.154e+01 0.00e+00 a 0 0 0 0 0 >> 328 8.255 121.419 9.088 1 T 3.775e+01 0.00e+00 a 0 0 0 0 0 >> 329 8.253 121.414 6.915 1 T 8.091e+00 0.00e+00 a 0 0 0 0 0 >> 330 8.254 121.423 6.524 1 T 4.926e+00 0.00e+00 a 0 0 0 0 0 >> 331 8.255 121.422 4.212 1 T 2.972e+01 0.00e+00 a 0 0 0 0 0 >> 332 8.255 121.418 3.352 1 T 7.062e+01 0.00e+00 a 0 0 0 0 0 >> 333 8.255 121.419 2.237 1 T 5.024e+01 0.00e+00 a 0 0 0 0 0 >> 334 8.255 121.437 1.785 1 T 6.980e+00 0.00e+00 a 0 0 0 0 0 >> 335 8.256 121.426 0.748 1 T 5.546e+00 0.00e+00 a 0 0 0 0 0 >> 336 8.255 121.407 0.369 1 T 2.106e+00 0.00e+00 a 0 0 0 0 0 >> 337 8.675 121.984 8.679 1 T 4.548e+02 0.00e+00 a 0 0 0 0 0 >> 338 8.675 121.984 8.098 1 T 2.860e+01 0.00e+00 a 0 0 0 0 0 >> 339 8.675 121.983 7.096 1 T 1.761e+01 0.00e+00 a 0 0 0 0 0 >> 340 8.675 121.984 4.680 1 T 8.000e+01 0.00e+00 a 0 0 0 0 0 >> 341 8.682 121.992 3.945 1 T 2.498e+00 0.00e+00 a 0 0 0 0 0 >> 342 8.675 121.984 3.043 1 T 9.600e+01 0.00e+00 a 0 0 0 0 0 >> 343 8.680 121.999 2.074 1 T 1.588e+00 0.00e+00 a 0 0 0 0 0 >> 344 8.675 121.985 1.198 1 T 8.818e+01 0.00e+00 a 0 0 0 0 0 >> 345 8.679 122.051 0.398 1 T 1.693e+00 0.00e+00 a 0 0 0 0 0 >> 346 8.916 122.305 8.921 1 T 3.504e+02 0.00e+00 a 0 0 0 0 0 >> 347 8.916 122.305 7.763 1 T 2.055e+00 0.00e+00 a 0 0 0 0 0 >> 348 8.916 122.285 7.090 1 T 6.326e+00 0.00e+00 a 0 0 0 0 0 >> 349 8.916 122.305 5.397 1 T 9.134e+01 0.00e+00 a 0 0 0 0 0 >> 350 8.921 122.283 4.311 1 T 2.131e+00 0.00e+00 a 0 0 0 0 0 >> 351 8.918 122.294 3.333 1 T 1.641e+01 0.00e+00 a 0 0 0 0 0 >> 352 8.919 122.297 2.874 1 T 7.322e+00 0.00e+00 a 0 0 0 0 0 >> 353 8.917 122.305 1.907 1 T 3.814e+01 0.00e+00 a 0 0 0 0 0 >> 354 8.922 122.280 1.089 1 T 6.914e+00 0.00e+00 a 0 0 0 0 0 >> 355 8.922 122.288 0.401 1 T 2.721e+00 0.00e+00 a 0 0 0 0 0 >> 356 9.061 123.475 9.056 1 T 5.900e+02 0.00e+00 a 0 0 0 0 0 >> 357 9.089 122.854 8.260 1 T 6.908e+01 0.00e+00 a 0 0 0 0 0 >> 358 9.089 122.876 7.628 1 T 5.201e+00 0.00e+00 a 0 0 0 0 0 >> 359 9.088 122.856 6.894 1 T 1.480e+01 0.00e+00 a 0 0 0 0 0 >> 360 9.089 122.853 4.184 1 T 3.529e+01 0.00e+00 a 0 0 0 0 0 >> 361 9.088 122.853 3.929 1 T 3.529e+01 0.00e+00 a 0 0 0 0 0 >> 362 9.088 122.852 3.416 1 T 4.296e+01 0.00e+00 a 0 0 0 0 0 >> 363 9.088 122.853 1.809 1 T 1.010e+02 0.00e+00 a 0 0 0 0 0 >> 364 9.088 122.845 2.891 1 T 5.468e+00 0.00e+00 a 0 0 0 0 0 >> 365 9.089 122.845 0.306 1 T 5.468e+00 0.00e+00 a 0 0 0 0 0 >> 366 9.088 122.845 0.765 1 T 5.468e+00 0.00e+00 a 0 0 0 0 0 >> 367 8.082 122.923 8.078 1 T 5.571e+02 0.00e+00 a 0 0 0 0 0 >> 368 8.082 122.924 5.103 1 T 1.773e+01 0.00e+00 a 0 0 0 0 0 >> 369 8.082 122.923 4.437 1 T 1.163e+02 0.00e+00 a 0 0 0 0 0 >> 370 8.081 122.925 1.432 1 T 3.075e+01 0.00e+00 a 0 0 0 0 0 >> 371 8.082 122.925 1.707 1 T 3.075e+01 0.00e+00 a 0 0 0 0 0 >> 372 8.082 122.920 0.855 1 T 1.654e+01 0.00e+00 a 0 0 0 0 0 >> 373 8.246 123.267 8.254 1 T 3.406e+02 0.00e+00 a 0 0 0 0 0 >> 374 8.257 123.275 9.174 1 T 7.140e+00 0.00e+00 a 0 0 0 0 0 >> 375 8.246 123.266 5.216 1 T 8.362e+01 0.00e+00 a 0 0 0 0 0 >> 376 8.249 123.280 4.417 1 T 1.235e+01 0.00e+00 a 0 0 0 0 0 >> 377 8.247 123.265 3.956 1 T 1.292e+01 0.00e+00 a 0 0 0 0 0 >> 378 8.256 123.298 1.990 1 T 4.612e+00 0.00e+00 a 0 0 0 0 0 >> 379 8.246 123.265 0.920 1 T 3.050e+01 0.00e+00 a 0 0 0 0 0 >> 380 8.246 123.268 0.412 1 T 4.401e+01 0.00e+00 a 0 0 0 0 0 >> 381 8.249 123.265 0.036 1 T 3.050e+01 0.00e+00 a 0 0 0 0 0 >> 382 9.149 123.160 9.149 1 T 5.690e+02 0.00e+00 a 0 0 0 0 0 >> 383 9.148 123.157 8.472 1 T 3.141e+01 0.00e+00 a 0 0 0 0 0 >> 384 9.149 123.161 7.625 1 T 3.289e+01 0.00e+00 a 0 0 0 0 0 >> 385 9.148 123.177 7.295 1 T 1.948e+00 0.00e+00 a 0 0 0 0 0 >> 386 9.149 123.161 4.130 1 T 3.766e+01 0.00e+00 a 0 0 0 0 0 >> 387 9.149 123.162 3.686 1 T 1.611e+01 0.00e+00 a 0 0 0 0 0 >> 388 9.149 123.171 3.337 1 T 1.042e+01 0.00e+00 a 0 0 0 0 0 >> 389 9.149 123.155 2.727 1 T 2.005e+01 0.00e+00 a 0 0 0 0 0 >> 390 9.149 123.159 1.684 1 T 8.408e+01 0.00e+00 a 0 0 0 0 0 >> 391 9.149 123.174 2.232 1 T 4.926e+00 0.00e+00 a 0 0 0 0 0 >> 392 9.148 123.158 0.589 1 T 2.389e+01 0.00e+00 a 0 0 0 0 0 >> 393 9.149 123.158 0.885 1 T 2.389e+01 0.00e+00 a 0 0 0 0 0 >> 394 9.148 123.177 6.638 1 T 5.948e+00 0.00e+00 a 0 0 0 0 0 >> 395 7.806 123.683 7.811 1 T 4.779e+02 0.00e+00 a 0 0 0 0 0 >> 396 7.807 123.683 6.959 1 T 8.258e+01 0.00e+00 a 0 0 0 0 0 >> 397 7.806 123.693 6.356 1 T 4.580e+00 0.00e+00 a 0 0 0 0 0 >> 398 7.807 123.693 7.382 1 T 4.580e+00 0.00e+00 a 0 0 0 0 0 >> 399 7.806 123.682 4.117 1 T 1.038e+02 0.00e+00 a 0 0 0 0 0 >> 400 7.806 123.702 2.893 1 T 2.268e+00 0.00e+00 a 0 0 0 0 0 >> 401 7.812 123.649 2.513 1 T 1.740e+00 0.00e+00 a 0 0 0 0 0 >> 402 7.806 123.681 1.171 1 T 3.612e+01 0.00e+00 a 0 0 0 0 0 >> 403 7.806 123.673 1.808 1 T 8.806e+00 0.00e+00 a 0 0 0 0 0 >> 404 7.217 123.961 7.209 1 T 6.207e+02 0.00e+00 a 0 0 0 0 0 >> 405 7.217 123.959 8.291 1 T 7.390e+01 0.00e+00 a 0 0 0 0 0 >> 406 7.211 123.957 4.701 1 T 2.984e+00 0.00e+00 a 0 0 0 0 0 >> 407 7.217 123.961 3.995 1 T 5.872e+01 0.00e+00 a 0 0 0 0 0 >> 408 7.217 123.958 3.082 1 T 3.427e+01 0.00e+00 a 0 0 0 0 0 >> 409 7.216 123.968 1.829 1 T 7.481e+00 0.00e+00 a 0 0 0 0 0 >> 410 7.217 123.961 1.254 1 T 4.962e+01 0.00e+00 a 0 0 0 0 0 >> 411 7.217 123.960 0.394 1 T 8.248e+01 0.00e+00 a 0 0 0 0 0 >> 412 9.061 123.477 4.566 1 T 9.863e+01 0.00e+00 a 0 0 0 0 0 >> 413 9.063 123.482 2.641 1 T 2.189e+01 0.00e+00 a 0 0 0 0 0 >> 414 9.065 123.482 2.170 1 T 2.189e+01 0.00e+00 a 0 0 0 0 0 >> 415 9.065 123.489 1.600 1 T 8.559e+00 0.00e+00 a 0 0 0 0 0 >> 416 9.064 123.489 1.129 1 T 1.856e+01 0.00e+00 a 0 0 0 0 0 >> 417 9.065 123.525 8.077 1 T 4.635e+00 0.00e+00 a 0 0 0 0 0 >> 418 9.065 123.502 0.739 1 T 1.152e+01 0.00e+00 a 0 0 0 0 0 >> 419 9.065 123.525 0.267 1 T 4.635e+00 0.00e+00 a 0 0 0 0 0 >> 420 8.525 125.173 8.517 1 T 3.950e+02 0.00e+00 a 0 0 0 0 0 >> 421 8.539 124.570 5.936 1 T 2.609e+00 0.00e+00 a 0 0 0 0 0 >> 422 8.541 124.572 5.513 1 T 4.378e+00 0.00e+00 a 0 0 0 0 0 >> 423 8.525 125.183 4.565 1 T 1.180e+02 0.00e+00 a 0 0 0 0 0 >> 424 8.540 124.573 3.856 1 T 3.362e+01 0.00e+00 a 0 0 0 0 0 >> 425 8.541 124.573 4.373 1 T 3.362e+01 0.00e+00 a 0 0 0 0 0 >> 426 8.539 124.512 2.017 1 T 6.497e+00 0.00e+00 a 0 0 0 0 0 >> 427 8.538 124.521 0.913 1 T 2.710e+00 0.00e+00 a 0 0 0 0 0 >> 428 8.540 124.521 1.241 1 T 7.710e+00 0.00e+00 a 0 0 0 0 0 >> 429 8.540 124.553 0.294 1 T 1.601e+01 0.00e+00 a 0 0 0 0 0 >> 430 8.540 124.549 -0.128 1 T 1.027e+01 0.00e+00 a 0 0 0 0 0 >> 431 7.977 124.879 7.973 1 T 3.577e+02 0.00e+00 a 0 0 0 0 0 >> 432 7.979 124.898 5.435 1 T 1.132e+01 0.00e+00 a 0 0 0 0 0 >> 433 7.977 124.880 4.661 1 T 6.387e+01 0.00e+00 a 0 0 0 0 0 >> 434 7.980 124.880 3.800 1 T 5.683e+00 0.00e+00 a 0 0 0 0 0 >> 435 7.976 124.875 1.882 1 T 3.881e+01 0.00e+00 a 0 0 0 0 0 >> 436 7.976 124.888 0.442 1 T 6.768e+00 0.00e+00 a 0 0 0 0 0 >> 437 8.525 125.184 2.792 1 T 4.763e+01 0.00e+00 a 0 0 0 0 0 >> 438 8.525 125.186 2.484 1 T 4.571e+01 0.00e+00 a 0 0 0 0 0 >> 439 8.526 125.205 1.467 1 T 3.827e+00 0.00e+00 a 0 0 0 0 0 >> 440 8.524 125.205 4.078 1 T 3.827e+00 0.00e+00 a 0 0 0 0 0 >> 441 8.526 125.205 6.332 1 T 3.827e+00 0.00e+00 a 0 0 0 0 0 >> 442 9.373 125.782 9.374 1 T 4.133e+02 0.00e+00 a 0 0 0 0 0 >> 443 9.372 125.767 8.391 1 T 3.141e+01 0.00e+00 a 0 0 0 0 0 >> 444 9.371 125.772 7.377 1 T 2.222e+01 0.00e+00 a 0 0 0 0 0 >> 445 9.372 125.780 5.427 1 T 7.910e+01 0.00e+00 a 0 0 0 0 0 >> 446 9.371 125.773 4.855 1 T 1.644e+01 0.00e+00 a 0 0 0 0 0 >> 447 9.371 125.781 3.827 1 T 5.346e+00 0.00e+00 a 0 0 0 0 0 >> 448 9.371 125.758 1.892 1 T 1.926e+01 0.00e+00 a 0 0 0 0 0 >> 449 9.372 125.779 1.271 1 T 2.227e+01 0.00e+00 a 0 0 0 0 0 >> 450 9.377 125.796 0.422 1 T 5.168e+00 0.00e+00 a 0 0 0 0 0 >> 451 9.370 125.796 7.980 1 T 5.168e+00 0.00e+00 a 0 0 0 0 0 >> 452 7.567 125.785 7.564 1 T 5.632e+02 0.00e+00 a 0 0 0 0 0 >> 453 7.567 125.784 8.815 1 T 1.207e+02 0.00e+00 a 0 0 0 0 0 >> 454 7.566 125.770 9.586 1 T 8.389e+00 0.00e+00 a 0 0 0 0 0 >> 455 7.567 125.787 4.121 1 T 3.611e+01 0.00e+00 a 0 0 0 0 0 >> 456 7.566 125.787 4.773 1 T 6.114e+00 0.00e+00 a 0 0 0 0 0 >> 457 7.567 125.786 1.501 1 T 5.470e+01 0.00e+00 a 0 0 0 0 0 >> 458 7.566 125.779 0.792 1 T 1.005e+01 0.00e+00 a 0 0 0 0 0 >> 459 7.567 125.787 4.403 1 T 3.611e+01 0.00e+00 a 0 0 0 0 0 >> 460 9.389 126.549 9.386 1 T 2.631e+02 0.00e+00 a 0 0 0 0 0 >> 461 9.389 126.549 7.336 1 T 1.508e+01 0.00e+00 a 0 0 0 0 0 >> 462 9.389 126.546 4.743 1 T 1.124e+01 0.00e+00 a 0 0 0 0 0 >> 463 9.390 126.575 3.335 1 T 5.950e+00 0.00e+00 a 0 0 0 0 0 >> 464 9.393 126.551 9.041 1 T 1.686e+01 0.00e+00 a 0 0 0 0 0 >> 465 9.389 126.551 2.885 1 T 1.686e+01 0.00e+00 a 0 0 0 0 0 >> 466 9.389 126.557 1.174 1 T 2.004e+01 0.00e+00 a 0 0 0 0 0 >> 467 9.393 126.550 3.842 1 T 1.783e+00 0.00e+00 a 0 0 0 0 0 >> 468 9.389 126.550 0.435 1 T 5.783e+00 0.00e+00 a 0 0 0 0 0 >> 469 8.623 126.711 8.619 1 T 3.612e+02 0.00e+00 a 0 0 0 0 0 >> 470 8.622 126.715 5.528 1 T 1.810e+01 0.00e+00 a 0 0 0 0 0 >> 471 8.651 126.802 5.822 1 T 1.037e+01 0.00e+00 a 0 0 0 0 0 >> 472 8.654 126.798 5.176 1 T 7.305e+01 0.00e+00 a 0 0 0 0 0 >> 473 8.622 126.709 4.189 1 T 9.873e+01 0.00e+00 a 0 0 0 0 0 >> 474 8.623 126.707 1.998 1 T 1.039e+01 0.00e+00 a 0 0 0 0 0 >> 475 8.654 126.784 1.919 1 T 1.438e+01 0.00e+00 a 0 0 0 0 0 >> 476 8.622 126.711 1.453 1 T 3.840e+01 0.00e+00 a 0 0 0 0 0 >> 477 8.654 126.708 0.764 1 T 5.024e+01 0.00e+00 a 0 0 0 0 0 >> 478 8.623 126.708 0.731 1 T 5.024e+01 0.00e+00 a 0 0 0 0 0 >> 479 8.655 126.796 0.390 1 T 1.639e+01 0.00e+00 a 0 0 0 0 0 >> 480 8.655 126.790 -1.150 1 T 1.632e+01 0.00e+00 a 0 0 0 0 0 >> 481 9.218 127.030 9.224 1 T 2.490e+02 0.00e+00 a 0 0 0 0 0 >> 482 9.218 127.074 8.623 1 T 4.567e+00 0.00e+00 a 0 0 0 0 0 >> 483 9.217 127.047 8.254 1 T 3.831e+00 0.00e+00 a 0 0 0 0 0 >> 484 9.218 127.032 4.880 1 T 7.106e+01 0.00e+00 a 0 0 0 0 0 >> 485 9.218 127.023 4.192 1 T 1.046e+01 0.00e+00 a 0 0 0 0 0 >> 486 9.222 127.023 5.272 1 T 1.046e+01 0.00e+00 a 0 0 0 0 0 >> 487 9.220 127.014 3.202 1 T 4.679e+00 0.00e+00 a 0 0 0 0 0 >> 488 9.218 127.029 1.993 1 T 3.484e+01 0.00e+00 a 0 0 0 0 0 >> 489 9.217 127.030 1.379 1 T 1.466e+01 0.00e+00 a 0 0 0 0 0 >> 490 9.218 127.032 0.804 1 T 2.271e+01 0.00e+00 a 0 0 0 0 0 >> 491 9.218 127.032 0.354 1 T 2.267e+01 0.00e+00 a 0 0 0 0 0 >> 492 9.219 127.051 -1.159 1 T 4.681e+00 0.00e+00 a 0 0 0 0 0 >> 493 9.326 127.960 9.329 1 T 3.394e+02 0.00e+00 a 0 0 0 0 0 >> 494 9.326 127.972 8.149 1 T 4.123e+00 0.00e+00 a 0 0 0 0 0 >> 495 9.325 127.959 7.495 1 T 2.329e+01 0.00e+00 a 0 0 0 0 0 >> 496 9.325 127.964 5.514 1 T 1.470e+01 0.00e+00 a 0 0 0 0 0 >> 497 9.326 127.960 4.711 1 T 8.931e+01 0.00e+00 a 0 0 0 0 0 >> 498 9.326 127.960 3.131 1 T 4.800e+01 0.00e+00 a 0 0 0 0 0 >> 499 9.326 127.958 2.027 1 T 1.859e+01 0.00e+00 a 0 0 0 0 0 >> 500 9.327 127.944 1.185 1 T 1.817e+00 0.00e+00 a 0 0 0 0 0 >> 501 7.704 128.687 7.710 1 T 3.260e+02 0.00e+00 a 0 0 0 0 0 >> 502 7.716 128.663 8.525 1 T 6.626e+00 0.00e+00 a 0 0 0 0 0 >> 503 7.702 128.693 5.731 1 T 9.363e+00 0.00e+00 a 0 0 0 0 0 >> 504 7.703 128.689 4.937 1 T 5.432e+01 0.00e+00 a 0 0 0 0 0 >> 505 7.700 128.687 4.561 1 T 1.425e+01 0.00e+00 a 0 0 0 0 0 >> 506 7.714 128.700 4.146 1 T 2.023e+00 0.00e+00 a 0 0 0 0 0 >> 507 7.711 128.813 3.749 1 T 2.545e+00 0.00e+00 a 0 0 0 0 0 >> 508 7.703 128.691 2.542 1 T 2.671e+01 0.00e+00 a 0 0 0 0 0 >> 509 7.703 128.691 2.268 1 T 1.671e+01 0.00e+00 a 0 0 0 0 0 >> 510 7.715 128.677 1.040 1 T 2.033e+00 0.00e+00 a 0 0 0 0 0 >> 511 8.888 129.373 8.894 1 T 3.841e+02 0.00e+00 a 0 0 0 0 0 >> 512 8.887 129.369 8.255 1 T 1.131e+01 0.00e+00 a 0 0 0 0 0 >> 513 8.887 129.376 7.850 1 T 9.817e+00 0.00e+00 a 0 0 0 0 0 >> 514 8.889 129.370 7.188 1 T 1.881e+00 0.00e+00 a 0 0 0 0 0 >> 515 8.888 129.371 5.295 1 T 1.821e+01 0.00e+00 a 0 0 0 0 0 >> 516 8.900 129.393 4.735 1 T 2.845e+00 0.00e+00 a 0 0 0 0 0 >> 517 8.888 129.373 4.005 1 T 1.067e+02 0.00e+00 a 0 0 0 0 0 >> 518 8.888 129.372 3.004 1 T 1.966e+01 0.00e+00 a 0 0 0 0 0 >> 519 8.888 129.373 2.537 1 T 1.912e+01 0.00e+00 a 0 0 0 0 0 >> 520 8.888 129.370 0.710 1 T 2.533e+01 0.00e+00 a 0 0 0 0 0 >> 521 8.900 129.373 0.007 1 T 1.521e+00 0.00e+00 a 0 0 0 0 0 >> 522 8.894 129.385 1.217 1 T 4.045e+00 0.00e+00 a 0 0 0 0 0 >> 523 7.859 133.438 7.853 1 T 4.768e+02 0.00e+00 a 0 0 0 0 0 >> 524 7.872 133.451 9.579 1 T 3.207e+00 0.00e+00 a 0 0 0 0 0 >> 525 7.859 133.443 4.755 1 T 4.168e+01 0.00e+00 a 0 0 0 0 0 >> 526 7.859 133.442 3.954 1 T 3.742e+01 0.00e+00 a 0 0 0 0 0 >> 527 7.859 133.442 4.330 1 T 3.742e+01 0.00e+00 a 0 0 0 0 0 >> 528 7.860 133.449 2.998 1 T 7.902e+00 0.00e+00 a 0 0 0 0 0 >> 529 7.859 133.443 2.087 1 T 4.963e+01 0.00e+00 a 0 0 0 0 0 >> 530 7.860 133.447 1.244 1 T 2.459e+01 0.00e+00 a 0 0 0 0 0 >> 531 7.863 133.509 0.761 1 T 1.893e+00 0.00e+00 a 0 0 0 0 0 >> 532 10.414 131.295 10.416 1 T 2.251e+02 0.00e+00 a 0 0 0 0 0 >> 533 10.415 131.290 9.145 1 T 6.184e+00 0.00e+00 a 0 0 0 0 0 >> 534 10.415 131.290 8.958 1 T 6.184e+00 0.00e+00 a 0 0 0 0 0 >> 535 10.414 131.296 7.749 1 T 2.220e+01 0.00e+00 a 0 0 0 0 0 >> 536 10.415 131.291 7.397 1 T 3.355e+00 0.00e+00 a 0 0 0 0 0 >> 537 10.415 131.291 7.077 1 T 3.355e+00 0.00e+00 a 0 0 0 0 0 >> 538 10.414 131.296 5.481 1 T 7.497e+01 0.00e+00 a 0 0 0 0 0 >> 539 10.413 131.293 4.886 1 T 1.039e+01 0.00e+00 a 0 0 0 0 0 >> 540 10.420 131.412 3.765 1 T 1.961e+00 0.00e+00 a 0 0 0 0 0 >> 541 10.414 131.295 3.200 1 T 2.978e+01 0.00e+00 a 0 0 0 0 0 >> 542 10.413 131.329 1.936 1 T 4.795e+00 0.00e+00 a 0 0 0 0 0 >> 543 10.414 131.290 0.996 1 T 2.107e+01 0.00e+00 a 0 0 0 0 0 >> 544 10.413 131.284 0.361 1 T 4.746e+00 0.00e+00 a 0 0 0 0 0 >> 545 10.468 130.342 10.467 1 T 8.818e+02 0.00e+00 a 0 0 0 0 0 >> 546 10.467 130.369 8.021 1 T 1.141e+01 0.00e+00 a 0 0 0 0 0 >> 547 10.463 130.287 9.274 1 T 3.511e+00 0.00e+00 a 0 0 0 0 0 >> 548 10.466 130.346 7.173 1 T 7.218e+01 0.00e+00 a 0 0 0 0 0 >> 549 10.468 130.346 7.489 1 T 7.218e+01 0.00e+00 a 0 0 0 0 0 >> 550 10.469 130.318 6.682 1 T 3.430e+00 0.00e+00 a 0 0 0 0 0 >> 551 10.466 130.309 4.707 1 T 2.591e+00 0.00e+00 a 0 0 0 0 0 >> 552 10.466 130.266 4.184 1 T 3.527e+00 0.00e+00 a 0 0 0 0 0 >> 553 10.468 130.391 1.746 1 T 1.164e+01 0.00e+00 a 0 0 0 0 0 >> 554 10.468 130.430 1.060 1 T 6.988e+00 0.00e+00 a 0 0 0 0 0 >> 555 10.468 130.362 0.272 1 T 3.413e+01 0.00e+00 a 0 0 0 0 0 >> 556 10.468 130.426 -0.153 1 T 6.061e+00 0.00e+00 a 0 0 0 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 . . 14.0187 ppm . . . 4.77 . . 30532 3 >> 2 . . N 15 N . aliased 35 ppm . . . 117.5 . . 30532 3 >> 3 . . H 1 H . . 14.0187 ppm . . . 4.77 . . 30532 3 >> >> stop_ >> >>save_ >> ; save_