data_34459 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; P. falciparum essential light chain, N-terminal domain ; _BMRB_accession_number 34459 _BMRB_flat_file_name bmr34459.str _Entry_type original _Submission_date 2019-11-25 _Accession_date 2019-11-25 _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 Weininger U. . . 2 Pazicky S. . . 3 Loew C. . . 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" 488 "13C chemical shifts" 290 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-23 original BMRB . stop_ _Original_release_date 2019-11-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural role of essential light chains in the apicomplexan glideosome ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33051581 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pazicky S. . . 2 Dhamotharan K. . . 3 Kaszuba K. . . 4 Mertens H. . . 5 Gilberger T. . . 6 Svergun D. . . 7 Kosinski J. . . 8 Weininger U. . . 9 Loew C. . . stop_ _Journal_abbreviation 'Commun. Biol.' _Journal_name_full 'Communications biology' _Journal_volume 3 _Journal_issue 1 _Journal_ISSN 2399-3642 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 568 _Page_last 568 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Uncharacterized protein' _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 8934.129 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; MASDMEEKFREAFILFSSCS DHIEMYKFFELMNSFGIILT NDEKAALPNDINMDYWLNFA KKHYNYEQPFKHIN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 ASP 5 MET 6 GLU 7 GLU 8 LYS 9 PHE 10 ARG 11 GLU 12 ALA 13 PHE 14 ILE 15 LEU 16 PHE 17 SER 18 SER 19 CYS 20 SER 21 ASP 22 HIS 23 ILE 24 GLU 25 MET 26 TYR 27 LYS 28 PHE 29 PHE 30 GLU 31 LEU 32 MET 33 ASN 34 SER 35 PHE 36 GLY 37 ILE 38 ILE 39 LEU 40 THR 41 ASN 42 ASP 43 GLU 44 LYS 45 ALA 46 ALA 47 LEU 48 PRO 49 ASN 50 ASP 51 ILE 52 ASN 53 MET 54 ASP 55 TYR 56 TRP 57 LEU 58 ASN 59 PHE 60 ALA 61 LYS 62 LYS 63 HIS 64 TYR 65 ASN 66 TYR 67 GLU 68 GLN 69 PRO 70 PHE 71 LYS 72 HIS 73 ILE 74 ASN 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 'Plasmodium falciparum 3D7' 36329 Eukaryota . Plasmodium falciparum PF3D7_1017500 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . pNIC28_Bsa4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-99% 13C; U-99% 15N] ELC 1-74, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-99% 13C; U-99% 15N]' Tris 50 mM 'natural abundance' NaCl 20 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.0 mM 1-13C1 glucose ELC 1-74, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '1-13C1 glucose' Tris 50 mM 'natural abundance' NaCl 20 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1.0 mM 2-13C1 glucose ELC 1-74, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '2-13C1 glucose' Tris 50 mM 'natural abundance' NaCl 20 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _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_ save_software_3 _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_4 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE II' _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_HCCH-TOCSY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HCCH-TOCSY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 70 1 mM pH 7.0 0.1 pH pressure 1 . bar temperature 288 0.5 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D HN(COCA)CB' '3D H(CCO)NH' '3D HCCH-TOCSY' '2D (HB)CB(CGCD)HD' '2D HCCH-TOCSY aromatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.367 0.01 1 2 1 1 MET HB2 H 2.091 0.01 2 3 1 1 MET HB3 H 2.091 0.01 2 4 1 1 MET HG2 H 2.595 0.01 1 5 1 1 MET HG3 H 2.641 0.01 1 6 1 1 MET HE H 2.119 0.01 1 7 1 1 MET CA C 57.597 0.01 1 8 1 1 MET CB C 32.140 0.01 1 9 1 1 MET CG C 31.842 0.01 1 10 1 1 MET CE C 16.925 0.01 1 11 2 2 ALA H H 8.547 0.01 1 12 2 2 ALA HA H 4.179 0.01 1 13 2 2 ALA HB H 1.349 0.01 1 14 2 2 ALA CA C 54.535 0.01 1 15 2 2 ALA CB C 18.334 0.01 1 16 2 2 ALA N N 122.438 0.01 1 17 3 3 SER H H 8.349 0.01 1 18 3 3 SER HA H 4.238 0.01 1 19 3 3 SER HB2 H 3.800 0.01 1 20 3 3 SER HB3 H 4.010 0.01 1 21 3 3 SER CA C 60.625 0.01 1 22 3 3 SER CB C 62.595 0.01 1 23 3 3 SER N N 116.397 0.01 1 24 4 4 ASP H H 8.402 0.01 1 25 4 4 ASP HA H 4.444 0.01 1 26 4 4 ASP HB2 H 2.672 0.01 1 27 4 4 ASP HB3 H 2.807 0.01 1 28 4 4 ASP CA C 56.201 0.01 1 29 4 4 ASP CB C 40.119 0.01 1 30 4 4 ASP N N 124.593 0.01 1 31 5 5 MET H H 8.072 0.01 1 32 5 5 MET HA H 4.110 0.01 1 33 5 5 MET HB2 H 1.804 0.01 2 34 5 5 MET HB3 H 1.804 0.01 2 35 5 5 MET HG2 H 2.257 0.01 1 36 5 5 MET HG3 H 2.737 0.01 1 37 5 5 MET HE H 1.598 0.01 1 38 5 5 MET CA C 60.063 0.01 1 39 5 5 MET CB C 32.229 0.01 1 40 5 5 MET CG C 31.146 0.01 1 41 5 5 MET CE C 17.771 0.01 1 42 5 5 MET N N 118.493 0.01 1 43 6 6 GLU H H 7.939 0.01 1 44 6 6 GLU HA H 3.736 0.01 1 45 6 6 GLU HB2 H 2.106 0.01 5 46 6 6 GLU HB3 H 2.106 0.01 5 47 6 6 GLU HG2 H 2.224 0.01 1 48 6 6 GLU HG3 H 2.294 0.01 5 49 6 6 GLU CA C 60.691 0.01 1 50 6 6 GLU CB C 29.053 0.01 5 51 6 6 GLU CG C 37.320 0.01 1 52 6 6 GLU N N 119.974 0.01 1 53 7 7 GLU H H 7.843 0.01 1 54 7 7 GLU HA H 4.122 0.01 1 55 7 7 GLU HB2 H 2.106 0.01 5 56 7 7 GLU HB3 H 2.106 0.01 5 57 7 7 GLU HG2 H 2.322 0.01 1 58 7 7 GLU HG3 H 2.411 0.01 1 59 7 7 GLU CA C 59.195 0.01 1 60 7 7 GLU CB C 29.053 0.01 5 61 7 7 GLU CG C 35.754 0.01 1 62 7 7 GLU N N 117.105 0.01 1 63 8 8 LYS H H 7.409 0.01 1 64 8 8 LYS HA H 4.201 0.01 1 65 8 8 LYS HB2 H 1.709 0.01 1 66 8 8 LYS HB3 H 1.795 0.01 1 67 8 8 LYS HG2 H 1.498 0.01 1 68 8 8 LYS HG3 H 1.603 0.01 1 69 8 8 LYS HD2 H 1.603 0.01 2 70 8 8 LYS HD3 H 1.603 0.01 2 71 8 8 LYS HE2 H 2.853 0.01 1 72 8 8 LYS HE3 H 2.813 0.01 1 73 8 8 LYS HZ H 7.351 0.01 1 74 8 8 LYS CA C 59.272 0.01 1 75 8 8 LYS CB C 31.713 0.01 1 76 8 8 LYS CG C 25.457 0.01 1 77 8 8 LYS CD C 28.959 0.01 1 78 8 8 LYS CE C 41.795 0.01 1 79 8 8 LYS N N 119.293 0.01 1 80 9 9 PHE H H 8.819 0.01 1 81 9 9 PHE HA H 4.653 0.01 1 82 9 9 PHE HB2 H 2.969 0.01 1 83 9 9 PHE HB3 H 3.099 0.01 1 84 9 9 PHE HD1 H 6.233 0.01 1 85 9 9 PHE HD2 H 6.233 0.01 1 86 9 9 PHE HE1 H 6.346 0.01 1 87 9 9 PHE HE2 H 6.346 0.01 1 88 9 9 PHE HZ H 6.190 0.01 1 89 9 9 PHE CA C 58.141 0.01 1 90 9 9 PHE CB C 37.360 0.01 1 91 9 9 PHE CD1 C 129.783 0.01 1 92 9 9 PHE CD2 C 129.783 0.01 1 93 9 9 PHE CE1 C 130.841 0.01 1 94 9 9 PHE CE2 C 130.841 0.01 1 95 9 9 PHE CZ C 129.113 0.01 1 96 9 9 PHE N N 120.018 0.01 1 97 10 10 ARG H H 8.828 0.01 1 98 10 10 ARG HA H 4.269 0.01 1 99 10 10 ARG HB2 H 2.074 0.01 2 100 10 10 ARG HB3 H 2.074 0.01 2 101 10 10 ARG HG2 H 1.815 0.01 1 102 10 10 ARG HG3 H 2.040 0.01 1 103 10 10 ARG HD2 H 3.257 0.01 1 104 10 10 ARG HD3 H 3.320 0.01 1 105 10 10 ARG HE H 7.767 0.01 1 106 10 10 ARG CA C 60.478 0.01 1 107 10 10 ARG CB C 30.946 0.01 1 108 10 10 ARG CG C 27.822 0.01 1 109 10 10 ARG CD C 43.022 0.01 1 110 10 10 ARG N N 124.170 0.01 1 111 10 10 ARG NE N 83.962 0.01 1 112 11 11 GLU H H 8.537 0.01 1 113 11 11 GLU HA H 4.047 0.01 1 114 11 11 GLU HB2 H 2.165 0.01 5 115 11 11 GLU HB3 H 2.228 0.01 1 116 11 11 GLU HG2 H 2.365 0.01 1 117 11 11 GLU HG3 H 2.541 0.01 1 118 11 11 GLU CA C 59.207 0.01 1 119 11 11 GLU CB C 29.771 0.01 1 120 11 11 GLU CG C 36.311 0.01 1 121 11 11 GLU N N 118.254 0.01 1 122 12 12 ALA H H 8.275 0.01 1 123 12 12 ALA HA H 4.518 0.01 1 124 12 12 ALA HB H 1.944 0.01 1 125 12 12 ALA CA C 54.918 0.01 1 126 12 12 ALA CB C 19.987 0.01 1 127 12 12 ALA N N 119.988 0.01 1 128 13 13 PHE H H 8.019 0.01 1 129 13 13 PHE HA H 3.696 0.01 1 130 13 13 PHE HB2 H 3.073 0.01 1 131 13 13 PHE HB3 H 3.411 0.01 1 132 13 13 PHE HD1 H 6.903 0.01 1 133 13 13 PHE HD2 H 6.903 0.01 1 134 13 13 PHE HE1 H 7.167 0.01 1 135 13 13 PHE HE2 H 7.167 0.01 1 136 13 13 PHE HZ H 7.028 0.01 1 137 13 13 PHE CA C 62.411 0.01 1 138 13 13 PHE CB C 39.000 0.01 1 139 13 13 PHE CD1 C 132.153 0.01 1 140 13 13 PHE CD2 C 132.153 0.01 1 141 13 13 PHE CE1 C 130.831 0.01 1 142 13 13 PHE CE2 C 130.831 0.01 1 143 13 13 PHE CZ C 129.425 0.01 1 144 13 13 PHE N N 119.667 0.01 1 145 14 14 ILE H H 8.102 0.01 1 146 14 14 ILE HA H 3.920 0.01 1 147 14 14 ILE HB H 2.077 0.01 1 148 14 14 ILE HG12 H 1.371 0.01 1 149 14 14 ILE HG13 H 1.897 0.01 5 150 14 14 ILE HG2 H 0.998 0.01 1 151 14 14 ILE HD1 H 0.924 0.01 1 152 14 14 ILE CA C 64.759 0.01 1 153 14 14 ILE CB C 38.018 0.01 1 154 14 14 ILE CG1 C 28.987 0.01 1 155 14 14 ILE CG2 C 17.771 0.01 1 156 14 14 ILE CD1 C 12.936 0.01 1 157 14 14 ILE N N 119.850 0.01 1 158 15 15 LEU H H 7.827 0.01 1 159 15 15 LEU HA H 4.163 0.01 1 160 15 15 LEU HB2 H 1.773 0.01 2 161 15 15 LEU HB3 H 1.773 0.01 2 162 15 15 LEU HG H 1.390 0.01 1 163 15 15 LEU HD1 H 0.835 0.01 1 164 15 15 LEU HD2 H 0.751 0.01 1 165 15 15 LEU CA C 57.892 0.01 1 166 15 15 LEU CB C 41.965 0.01 1 167 15 15 LEU CG C 26.545 0.01 1 168 15 15 LEU CD1 C 23.944 0.01 1 169 15 15 LEU CD2 C 24.165 0.01 1 170 15 15 LEU N N 120.323 0.01 1 171 16 16 PHE H H 8.633 0.01 1 172 16 16 PHE HA H 4.172 0.01 1 173 16 16 PHE HB2 H 2.700 0.01 2 174 16 16 PHE HB3 H 2.700 0.01 2 175 16 16 PHE HD1 H 7.487 0.01 1 176 16 16 PHE HD2 H 7.487 0.01 1 177 16 16 PHE HE1 H 7.379 0.01 1 178 16 16 PHE HE2 H 7.379 0.01 1 179 16 16 PHE HZ H 7.283 0.01 1 180 16 16 PHE CA C 61.058 0.01 1 181 16 16 PHE CB C 39.700 0.01 1 182 16 16 PHE CD1 C 131.988 0.01 1 183 16 16 PHE CD2 C 131.988 0.01 1 184 16 16 PHE CE1 C 131.489 0.01 1 185 16 16 PHE CE2 C 131.489 0.01 1 186 16 16 PHE CZ C 130.006 0.01 1 187 16 16 PHE N N 117.660 0.01 1 188 17 17 SER H H 8.416 0.01 1 189 17 17 SER HA H 4.267 0.01 1 190 17 17 SER HB2 H 2.973 0.01 1 191 17 17 SER HB3 H 3.763 0.01 1 192 17 17 SER CA C 58.665 0.01 1 193 17 17 SER CB C 64.012 0.01 1 194 17 17 SER N N 114.306 0.01 1 195 18 18 SER H H 8.058 0.01 1 196 18 18 SER HA H 4.228 0.01 5 197 18 18 SER HB2 H 4.047 0.01 2 198 18 18 SER HB3 H 4.047 0.01 2 199 18 18 SER CA C 58.916 0.01 5 200 18 18 SER CB C 61.754 0.01 1 201 18 18 SER N N 116.898 0.01 1 202 19 19 CYS H H 8.827 0.01 1 203 19 19 CYS HA H 4.228 0.01 5 204 19 19 CYS HB2 H 3.073 0.01 1 205 19 19 CYS HB3 H 3.216 0.01 1 206 19 19 CYS CA C 58.916 0.01 5 207 19 19 CYS CB C 26.356 0.01 1 208 19 19 CYS N N 115.698 0.01 1 209 20 20 SER H H 7.959 0.01 1 210 20 20 SER HA H 4.704 0.01 1 211 20 20 SER HB2 H 3.921 0.01 1 212 20 20 SER HB3 H 3.937 0.01 1 213 20 20 SER CA C 57.816 0.01 1 214 20 20 SER CB C 64.371 0.01 1 215 20 20 SER N N 115.037 0.01 1 216 21 21 ASP H H 8.595 0.01 1 217 21 21 ASP HA H 4.701 0.01 1 218 21 21 ASP HB2 H 2.615 0.01 2 219 21 21 ASP HB3 H 2.615 0.01 2 220 21 21 ASP CA C 55.155 0.01 1 221 21 21 ASP CB C 41.257 0.01 1 222 21 21 ASP N N 120.360 0.01 1 223 22 22 HIS H H 7.855 0.01 1 224 22 22 HIS HA H 5.376 0.01 1 225 22 22 HIS HB2 H 2.945 0.01 1 226 22 22 HIS HB3 H 3.101 0.01 1 227 22 22 HIS HD2 H 6.933 0.01 1 228 22 22 HIS HE1 H 8.246 0.01 1 229 22 22 HIS CA C 54.719 0.01 1 230 22 22 HIS CB C 31.587 0.01 1 231 22 22 HIS CD2 C 120.749 0.01 1 232 22 22 HIS CE1 C 137.508 0.01 1 233 22 22 HIS N N 115.154 0.01 1 234 23 23 ILE H H 8.135 0.01 1 235 23 23 ILE HA H 4.331 0.01 1 236 23 23 ILE HB H 0.964 0.01 1 237 23 23 ILE HG12 H 1.115 0.01 1 238 23 23 ILE HG13 H 1.161 0.01 1 239 23 23 ILE HG2 H 0.655 0.01 1 240 23 23 ILE HD1 H 0.152 0.01 1 241 23 23 ILE CA C 58.643 0.01 1 242 23 23 ILE CB C 40.909 0.01 1 243 23 23 ILE CG1 C 28.436 0.01 1 244 23 23 ILE CG2 C 16.390 0.01 1 245 23 23 ILE CD1 C 14.536 0.01 1 246 23 23 ILE N N 120.492 0.01 1 247 24 24 GLU H H 8.555 0.01 1 248 24 24 GLU HA H 4.235 0.01 1 249 24 24 GLU HB2 H 1.707 0.01 1 250 24 24 GLU HB3 H 2.158 0.01 1 251 24 24 GLU HG2 H 2.398 0.01 1 252 24 24 GLU HG3 H 2.449 0.01 1 253 24 24 GLU CA C 56.390 0.01 1 254 24 24 GLU CB C 30.646 0.01 1 255 24 24 GLU CG C 36.779 0.01 1 256 24 24 GLU N N 126.787 0.01 1 257 25 25 MET H H 8.902 0.01 1 258 25 25 MET HA H 3.919 0.01 1 259 25 25 MET HB2 H 1.933 0.01 1 260 25 25 MET HB3 H 2.091 0.01 1 261 25 25 MET HG2 H 2.088 0.01 1 262 25 25 MET HG3 H 2.363 0.01 1 263 25 25 MET HE H 1.872 0.01 1 264 25 25 MET CA C 58.393 0.01 1 265 25 25 MET CB C 30.381 0.01 1 266 25 25 MET CG C 31.231 0.01 1 267 25 25 MET CE C 16.343 0.01 1 268 25 25 MET N N 124.152 0.01 1 269 26 26 TYR H H 8.661 0.01 1 270 26 26 TYR HA H 4.264 0.01 1 271 26 26 TYR HB2 H 3.083 0.01 1 272 26 26 TYR HB3 H 3.186 0.01 1 273 26 26 TYR HD1 H 7.253 0.01 1 274 26 26 TYR HD2 H 7.253 0.01 1 275 26 26 TYR HE1 H 6.923 0.01 1 276 26 26 TYR HE2 H 6.923 0.01 1 277 26 26 TYR CA C 60.828 0.01 1 278 26 26 TYR CB C 36.120 0.01 1 279 26 26 TYR CD1 C 133.436 0.01 1 280 26 26 TYR CD2 C 133.436 0.01 1 281 26 26 TYR CE1 C 118.753 0.01 1 282 26 26 TYR CE2 C 118.753 0.01 1 283 26 26 TYR N N 114.713 0.01 1 284 27 27 LYS H H 6.504 0.01 1 285 27 27 LYS HA H 3.949 0.01 1 286 27 27 LYS HB2 H 1.628 0.01 1 287 27 27 LYS HB3 H 1.730 0.01 1 288 27 27 LYS HG2 H 0.891 0.01 1 289 27 27 LYS HG3 H 1.265 0.01 1 290 27 27 LYS HD2 H 1.650 0.01 1 291 27 27 LYS HD3 H 1.715 0.01 1 292 27 27 LYS HE2 H 2.973 0.01 2 293 27 27 LYS HE3 H 2.973 0.01 2 294 27 27 LYS HZ H 7.186 0.01 1 295 27 27 LYS CA C 56.546 0.01 1 296 27 27 LYS CB C 31.183 0.01 1 297 27 27 LYS CG C 23.906 0.01 1 298 27 27 LYS CD C 28.066 0.01 1 299 27 27 LYS CE C 41.740 0.01 1 300 27 27 LYS N N 121.290 0.01 1 301 28 28 PHE H H 8.352 0.01 1 302 28 28 PHE HA H 3.782 0.01 1 303 28 28 PHE HB2 H 2.675 0.01 1 304 28 28 PHE HB3 H 3.167 0.01 1 305 28 28 PHE HD1 H 6.806 0.01 1 306 28 28 PHE HD2 H 6.806 0.01 1 307 28 28 PHE HE1 H 7.093 0.01 1 308 28 28 PHE HE2 H 7.093 0.01 1 309 28 28 PHE HZ H 6.145 0.01 1 310 28 28 PHE CA C 60.759 0.01 1 311 28 28 PHE CB C 37.987 0.01 1 312 28 28 PHE CD1 C 131.436 0.01 1 313 28 28 PHE CD2 C 131.436 0.01 1 314 28 28 PHE CE1 C 131.802 0.01 1 315 28 28 PHE CE2 C 131.802 0.01 1 316 28 28 PHE CZ C 128.256 0.01 1 317 28 28 PHE N N 123.314 0.01 1 318 29 29 PHE H H 7.958 0.01 1 319 29 29 PHE HA H 4.345 0.01 1 320 29 29 PHE HB2 H 3.177 0.01 1 321 29 29 PHE HB3 H 3.272 0.01 1 322 29 29 PHE HD1 H 7.393 0.01 1 323 29 29 PHE HD2 H 7.393 0.01 1 324 29 29 PHE HE1 H 7.326 0.01 5 325 29 29 PHE HE2 H 7.326 0.01 5 326 29 29 PHE HZ H 7.325 0.01 5 327 29 29 PHE CA C 59.185 0.01 1 328 29 29 PHE CB C 36.729 0.01 1 329 29 29 PHE CD1 C 130.922 0.01 1 330 29 29 PHE CD2 C 130.922 0.01 1 331 29 29 PHE CE1 C 131.465 0.01 5 332 29 29 PHE CE2 C 131.465 0.01 5 333 29 29 PHE CZ C 129.979 0.01 5 334 29 29 PHE N N 117.427 0.01 1 335 30 30 GLU H H 7.260 0.01 1 336 30 30 GLU HA H 4.055 0.01 1 337 30 30 GLU HB3 H 2.165 0.01 5 338 30 30 GLU HG2 H 2.264 0.01 1 339 30 30 GLU HG3 H 2.614 0.01 1 340 30 30 GLU CA C 59.614 0.01 1 341 30 30 GLU CB C 29.741 0.01 5 342 30 30 GLU CG C 36.139 0.01 1 343 30 30 GLU N N 120.305 0.01 1 344 31 31 LEU H H 8.084 0.01 1 345 31 31 LEU HA H 2.819 0.01 1 346 31 31 LEU HB2 H 0.417 0.01 1 347 31 31 LEU HB3 H 1.418 0.01 1 348 31 31 LEU HG H -0.006 0.01 1 349 31 31 LEU HD1 H 0.376 0.01 1 350 31 31 LEU HD2 H -0.505 0.01 1 351 31 31 LEU CA C 57.194 0.01 1 352 31 31 LEU CB C 40.444 0.01 1 353 31 31 LEU CG C 26.111 0.01 1 354 31 31 LEU CD1 C 23.614 0.01 1 355 31 31 LEU CD2 C 26.035 0.01 1 356 31 31 LEU N N 124.019 0.01 1 357 32 32 MET H H 8.414 0.01 1 358 32 32 MET HA H 4.172 0.01 1 359 32 32 MET HB2 H 1.025 0.01 1 360 32 32 MET HB3 H 1.766 0.01 1 361 32 32 MET HG2 H 2.223 0.01 1 362 32 32 MET HG3 H 2.466 0.01 1 363 32 32 MET HE H 1.395 0.01 1 364 32 32 MET CA C 54.866 0.01 1 365 32 32 MET CB C 29.679 0.01 1 366 32 32 MET CG C 31.085 0.01 1 367 32 32 MET CE C 14.915 0.01 1 368 32 32 MET N N 118.921 0.01 1 369 33 33 ASN H H 8.135 0.01 1 370 33 33 ASN HA H 4.523 0.01 1 371 33 33 ASN HB2 H 2.837 0.01 1 372 33 33 ASN HB3 H 2.939 0.01 1 373 33 33 ASN HD21 H 7.855 0.01 1 374 33 33 ASN HD22 H 6.966 0.01 1 375 33 33 ASN CA C 56.120 0.01 1 376 33 33 ASN CB C 38.407 0.01 1 377 33 33 ASN N N 120.286 0.01 1 378 33 33 ASN ND2 N 112.914 0.01 1 379 34 34 SER H H 8.001 0.01 1 380 34 34 SER HA H 4.273 0.01 1 381 34 34 SER HB2 H 3.917 0.01 2 382 34 34 SER HB3 H 3.917 0.01 2 383 34 34 SER CA C 61.541 0.01 1 384 34 34 SER CB C 62.445 0.01 1 385 34 34 SER N N 118.281 0.01 1 386 35 35 PHE H H 7.387 0.01 1 387 35 35 PHE HA H 4.881 0.01 1 388 35 35 PHE HB2 H 2.817 0.01 1 389 35 35 PHE HB3 H 4.055 0.01 1 390 35 35 PHE HD1 H 7.589 0.01 1 391 35 35 PHE HD2 H 7.589 0.01 1 392 35 35 PHE HE1 H 7.326 0.01 5 393 35 35 PHE HE2 H 7.326 0.01 5 394 35 35 PHE HZ H 7.325 0.01 1 395 35 35 PHE CA C 59.058 0.01 1 396 35 35 PHE CB C 40.450 0.01 1 397 35 35 PHE CD1 C 132.851 0.01 1 398 35 35 PHE CD2 C 132.851 0.01 1 399 35 35 PHE CE1 C 131.465 0.01 5 400 35 35 PHE CE2 C 131.465 0.01 5 401 35 35 PHE CZ C 129.184 0.01 1 402 35 35 PHE N N 118.466 0.01 1 403 36 36 GLY H H 8.025 0.01 1 404 36 36 GLY HA2 H 3.788 0.01 1 405 36 36 GLY HA3 H 3.932 0.01 1 406 36 36 GLY CA C 46.261 0.01 1 407 36 36 GLY N N 108.702 0.01 1 408 37 37 ILE H H 7.728 0.01 1 409 37 37 ILE HA H 4.047 0.01 1 410 37 37 ILE HB H 1.687 0.01 1 411 37 37 ILE HG12 H 0.851 0.01 5 412 37 37 ILE HG13 H 1.851 0.01 1 413 37 37 ILE HG2 H 0.762 0.01 1 414 37 37 ILE HD1 H 0.975 0.01 1 415 37 37 ILE CA C 61.754 0.01 1 416 37 37 ILE CB C 38.802 0.01 1 417 37 37 ILE CG1 C 27.313 0.01 1 418 37 37 ILE CG2 C 17.295 0.01 1 419 37 37 ILE CD1 C 14.403 0.01 1 420 37 37 ILE N N 120.701 0.01 1 421 38 38 ILE H H 8.500 0.01 1 422 38 38 ILE HA H 4.255 0.01 1 423 38 38 ILE HB H 1.725 0.01 1 424 38 38 ILE HG12 H 1.082 0.01 5 425 38 38 ILE HG13 H 1.432 0.01 1 426 38 38 ILE HG2 H 0.804 0.01 1 427 38 38 ILE HD1 H 0.782 0.01 1 428 38 38 ILE CA C 59.696 0.01 1 429 38 38 ILE CB C 39.918 0.01 1 430 38 38 ILE CG1 C 26.815 0.01 1 431 38 38 ILE CG2 C 17.283 0.01 1 432 38 38 ILE CD1 C 12.629 0.01 1 433 38 38 ILE N N 128.287 0.01 1 434 39 39 LEU H H 8.507 0.01 1 435 39 39 LEU HA H 4.899 0.01 1 436 39 39 LEU HB2 H 1.545 0.01 1 437 39 39 LEU HB3 H 1.770 0.01 1 438 39 39 LEU HG H 1.768 0.01 1 439 39 39 LEU HD1 H 0.936 0.01 1 440 39 39 LEU HD2 H 0.680 0.01 1 441 39 39 LEU CA C 52.821 0.01 1 442 39 39 LEU CB C 45.406 0.01 1 443 39 39 LEU CG C 26.718 0.01 1 444 39 39 LEU CD1 C 23.232 0.01 1 445 39 39 LEU CD2 C 21.656 0.01 1 446 39 39 LEU N N 125.657 0.01 1 447 40 40 THR H H 9.254 0.01 1 448 40 40 THR HA H 4.403 0.01 1 449 40 40 THR HB H 4.726 0.01 1 450 40 40 THR HG2 H 1.337 0.01 1 451 40 40 THR CA C 60.774 0.01 1 452 40 40 THR CB C 70.854 0.01 1 453 40 40 THR CG2 C 21.531 0.01 1 454 40 40 THR N N 113.253 0.01 1 455 41 41 ASN H H 9.235 0.01 1 456 41 41 ASN HA H 4.327 0.01 1 457 41 41 ASN HB2 H 2.837 0.01 2 458 41 41 ASN HB3 H 2.837 0.01 2 459 41 41 ASN HD21 H 7.804 0.01 1 460 41 41 ASN HD22 H 7.094 0.01 1 461 41 41 ASN CA C 56.715 0.01 1 462 41 41 ASN CB C 37.132 0.01 1 463 41 41 ASN N N 120.187 0.01 1 464 41 41 ASN ND2 N 113.197 0.01 1 465 42 42 ASP H H 8.628 0.01 1 466 42 42 ASP HA H 4.400 0.01 1 467 42 42 ASP HB2 H 2.520 0.01 1 468 42 42 ASP HB3 H 2.617 0.01 1 469 42 42 ASP CA C 57.200 0.01 1 470 42 42 ASP CB C 40.013 0.01 1 471 42 42 ASP N N 120.027 0.01 1 472 43 43 GLU H H 7.728 0.01 1 473 43 43 GLU HA H 4.059 0.01 1 474 43 43 GLU HB2 H 2.000 0.01 1 475 43 43 GLU HB3 H 2.426 0.01 1 476 43 43 GLU HG2 H 2.294 0.01 2 477 43 43 GLU HG3 H 2.418 0.01 1 478 43 43 GLU CA C 58.859 0.01 1 479 43 43 GLU CB C 30.824 0.01 1 480 43 43 GLU CG C 37.384 0.01 1 481 43 43 GLU N N 120.868 0.01 1 482 44 44 LYS H H 8.504 0.01 1 483 44 44 LYS HA H 3.937 0.01 1 484 44 44 LYS HB2 H 1.943 0.01 2 485 44 44 LYS HB3 H 1.943 0.01 2 486 44 44 LYS HG2 H 1.179 0.01 1 487 44 44 LYS HG3 H 1.629 0.01 1 488 44 44 LYS HD2 H 1.404 0.01 1 489 44 44 LYS HD3 H 1.443 0.01 1 490 44 44 LYS HE2 H 2.287 0.01 1 491 44 44 LYS HE3 H 2.598 0.01 1 492 44 44 LYS HZ H 7.252 0.01 1 493 44 44 LYS CA C 59.770 0.01 1 494 44 44 LYS CB C 32.639 0.01 1 495 44 44 LYS CG C 26.884 0.01 1 496 44 44 LYS CD C 29.614 0.01 1 497 44 44 LYS CE C 41.568 0.01 1 498 44 44 LYS N N 120.051 0.01 1 499 45 45 ALA H H 7.730 0.01 1 500 45 45 ALA HA H 4.193 0.01 1 501 45 45 ALA HB H 1.514 0.01 1 502 45 45 ALA CA C 53.698 0.01 1 503 45 45 ALA CB C 18.036 0.01 1 504 45 45 ALA N N 119.928 0.01 1 505 46 46 ALA H H 7.134 0.01 1 506 46 46 ALA HA H 4.426 0.01 1 507 46 46 ALA HB H 1.501 0.01 1 508 46 46 ALA CA C 51.391 0.01 1 509 46 46 ALA CB C 19.179 0.01 1 510 46 46 ALA N N 118.009 0.01 1 511 47 47 LEU H H 7.233 0.01 1 512 47 47 LEU HA H 4.313 0.01 1 513 47 47 LEU HB2 H 1.126 0.01 1 514 47 47 LEU HB3 H 1.793 0.01 1 515 47 47 LEU HG H 2.135 0.01 1 516 47 47 LEU HD1 H 1.066 0.01 1 517 47 47 LEU HD2 H 0.933 0.01 1 518 47 47 LEU CA C 53.563 0.01 1 519 47 47 LEU CB C 41.137 0.01 1 520 47 47 LEU CG C 26.448 0.01 1 521 47 47 LEU CD1 C 27.054 0.01 1 522 47 47 LEU CD2 C 26.113 0.01 1 523 47 47 LEU N N 121.748 0.01 1 524 48 48 PRO HA H 4.390 0.01 1 525 48 48 PRO HB2 H 1.703 0.01 1 526 48 48 PRO HB3 H 2.055 0.01 1 527 48 48 PRO HG2 H 1.082 0.01 1 528 48 48 PRO HG3 H 1.390 0.01 1 529 48 48 PRO HD2 H 2.811 0.01 1 530 48 48 PRO HD3 H 3.543 0.01 1 531 48 48 PRO CA C 61.673 0.01 1 532 48 48 PRO CB C 31.706 0.01 1 533 48 48 PRO CG C 26.238 0.01 1 534 48 48 PRO CD C 49.727 0.01 1 535 49 49 ASN H H 8.020 0.01 1 536 49 49 ASN HA H 4.353 0.01 1 537 49 49 ASN HB2 H 2.582 0.01 1 538 49 49 ASN HB3 H 2.647 0.01 5 539 49 49 ASN HD21 H 7.627 0.01 1 540 49 49 ASN HD22 H 6.967 0.01 1 541 49 49 ASN CA C 54.351 0.01 1 542 49 49 ASN CB C 38.846 0.01 1 543 49 49 ASN N N 113.147 0.01 1 544 49 49 ASN ND2 N 113.431 0.01 1 545 50 50 ASP H H 7.537 0.01 1 546 50 50 ASP HA H 4.606 0.01 1 547 50 50 ASP HB2 H 2.229 0.01 1 548 50 50 ASP HB3 H 2.352 0.01 1 549 50 50 ASP CA C 52.659 0.01 1 550 50 50 ASP CB C 41.093 0.01 1 551 50 50 ASP N N 117.345 0.01 1 552 51 51 ILE H H 8.741 0.01 1 553 51 51 ILE HA H 3.512 0.01 1 554 51 51 ILE HB H 1.464 0.01 1 555 51 51 ILE HG12 H -0.022 0.01 1 556 51 51 ILE HG13 H 0.851 0.01 5 557 51 51 ILE HG2 H 0.521 0.01 1 558 51 51 ILE HD1 H -0.224 0.01 1 559 51 51 ILE CA C 61.995 0.01 1 560 51 51 ILE CB C 38.285 0.01 1 561 51 51 ILE CG1 C 27.367 0.01 1 562 51 51 ILE CG2 C 17.935 0.01 1 563 51 51 ILE CD1 C 12.320 0.01 1 564 51 51 ILE N N 125.300 0.01 1 565 52 52 ASN H H 7.360 0.01 1 566 52 52 ASN HA H 5.334 0.01 1 567 52 52 ASN HB2 H 2.781 0.01 1 568 52 52 ASN HB3 H 3.361 0.01 1 569 52 52 ASN HD21 H 7.716 0.01 1 570 52 52 ASN HD22 H 6.894 0.01 1 571 52 52 ASN CA C 49.910 0.01 1 572 52 52 ASN CB C 40.253 0.01 1 573 52 52 ASN N N 124.416 0.01 1 574 52 52 ASN ND2 N 111.418 0.01 1 575 53 53 MET H H 8.380 0.01 1 576 53 53 MET HA H 2.994 0.01 1 577 53 53 MET HB2 H 1.570 0.01 1 578 53 53 MET HB3 H 1.788 0.01 1 579 53 53 MET HG2 H 2.130 0.01 1 580 53 53 MET HG3 H 2.444 0.01 1 581 53 53 MET HE H 2.261 0.01 1 582 53 53 MET CA C 58.069 0.01 1 583 53 53 MET CB C 31.351 0.01 1 584 53 53 MET CG C 31.783 0.01 1 585 53 53 MET CE C 18.141 0.01 1 586 53 53 MET N N 119.864 0.01 1 587 54 54 ASP H H 8.082 0.01 1 588 54 54 ASP HA H 4.181 0.01 1 589 54 54 ASP HB2 H 2.521 0.01 2 590 54 54 ASP HB3 H 2.521 0.01 2 591 54 54 ASP CA C 57.589 0.01 1 592 54 54 ASP CB C 40.488 0.01 1 593 54 54 ASP N N 117.421 0.01 1 594 55 55 TYR H H 8.342 0.01 1 595 55 55 TYR HA H 4.146 0.01 1 596 55 55 TYR HB2 H 2.917 0.01 1 597 55 55 TYR HB3 H 3.166 0.01 1 598 55 55 TYR HD1 H 7.016 0.01 1 599 55 55 TYR HD2 H 7.016 0.01 1 600 55 55 TYR HE1 H 6.672 0.01 1 601 55 55 TYR HE2 H 6.672 0.01 1 602 55 55 TYR CA C 60.052 0.01 1 603 55 55 TYR CB C 38.119 0.01 1 604 55 55 TYR CD1 C 133.778 0.01 1 605 55 55 TYR CD2 C 133.778 0.01 1 606 55 55 TYR CE1 C 117.978 0.01 1 607 55 55 TYR CE2 C 117.978 0.01 1 608 55 55 TYR N N 121.657 0.01 1 609 56 56 TRP H H 8.415 0.01 1 610 56 56 TRP HA H 4.781 0.01 1 611 56 56 TRP HB2 H 3.405 0.01 1 612 56 56 TRP HB3 H 3.456 0.01 1 613 56 56 TRP HD1 H 7.156 0.01 1 614 56 56 TRP HE1 H 10.299 0.01 1 615 56 56 TRP HE3 H 7.745 0.01 1 616 56 56 TRP HZ2 H 6.921 0.01 1 617 56 56 TRP HZ3 H 6.686 0.01 1 618 56 56 TRP HH2 H 6.649 0.01 1 619 56 56 TRP CA C 59.383 0.01 1 620 56 56 TRP CB C 30.239 0.01 1 621 56 56 TRP CD1 C 129.277 0.01 1 622 56 56 TRP CE3 C 123.883 0.01 1 623 56 56 TRP CZ2 C 114.121 0.01 1 624 56 56 TRP CZ3 C 119.583 0.01 1 625 56 56 TRP CH2 C 123.624 0.01 1 626 56 56 TRP N N 120.100 0.01 1 627 56 56 TRP NE1 N 127.659 0.01 1 628 57 57 LEU H H 8.924 0.01 1 629 57 57 LEU HA H 3.162 0.01 1 630 57 57 LEU HB2 H 1.182 0.01 1 631 57 57 LEU HB3 H 1.756 0.01 1 632 57 57 LEU HG H 1.777 0.01 1 633 57 57 LEU HD1 H 0.853 0.01 1 634 57 57 LEU HD2 H 0.741 0.01 1 635 57 57 LEU CA C 58.097 0.01 1 636 57 57 LEU CB C 40.774 0.01 1 637 57 57 LEU CG C 26.396 0.01 1 638 57 57 LEU CD1 C 25.239 0.01 1 639 57 57 LEU CD2 C 23.357 0.01 1 640 57 57 LEU N N 117.972 0.01 1 641 58 58 ASN H H 7.360 0.01 1 642 58 58 ASN HA H 4.180 0.01 1 643 58 58 ASN HB2 H 2.536 0.01 1 644 58 58 ASN HB3 H 2.647 0.01 5 645 58 58 ASN HD21 H 7.576 0.01 1 646 58 58 ASN HD22 H 6.934 0.01 1 647 58 58 ASN CA C 56.383 0.01 1 648 58 58 ASN CB C 38.799 0.01 1 649 58 58 ASN N N 115.930 0.01 1 650 58 58 ASN ND2 N 111.596 0.01 1 651 59 59 PHE H H 8.356 0.01 1 652 59 59 PHE HA H 3.988 0.01 1 653 59 59 PHE HB2 H 2.861 0.01 1 654 59 59 PHE HB3 H 3.399 0.01 1 655 59 59 PHE HD1 H 7.432 0.01 1 656 59 59 PHE HD2 H 7.432 0.01 1 657 59 59 PHE HE1 H 7.326 0.01 5 658 59 59 PHE HE2 H 7.326 0.01 5 659 59 59 PHE HZ H 7.325 0.01 5 660 59 59 PHE CA C 61.342 0.01 1 661 59 59 PHE CB C 40.019 0.01 1 662 59 59 PHE CD1 C 132.398 0.01 1 663 59 59 PHE CD2 C 132.398 0.01 1 664 59 59 PHE CE1 C 131.465 0.01 5 665 59 59 PHE CE2 C 131.465 0.01 5 666 59 59 PHE CZ C 129.979 0.01 5 667 59 59 PHE N N 122.919 0.01 1 668 60 60 ALA H H 9.305 0.01 1 669 60 60 ALA HA H 2.971 0.01 1 670 60 60 ALA HB H -1.241 0.01 1 671 60 60 ALA CA C 55.049 0.01 1 672 60 60 ALA CB C 13.809 0.01 1 673 60 60 ALA N N 125.083 0.01 1 674 61 61 LYS H H 7.195 0.01 1 675 61 61 LYS HA H 4.228 0.01 1 676 61 61 LYS HB3 H 1.913 0.01 2 677 61 61 LYS HG2 H 1.546 0.01 1 678 61 61 LYS HG3 H 1.617 0.01 1 679 61 61 LYS HD2 H 1.705 0.01 2 680 61 61 LYS HD3 H 1.705 0.01 2 681 61 61 LYS HE2 H 2.922 0.01 1 682 61 61 LYS HE3 H 2.980 0.01 1 683 61 61 LYS HZ H 7.262 0.01 5 684 61 61 LYS CA C 58.916 0.01 1 685 61 61 LYS CB C 31.745 0.01 1 686 61 61 LYS CG C 25.196 0.01 1 687 61 61 LYS CD C 28.637 0.01 1 688 61 61 LYS CE C 42.067 0.01 1 689 61 61 LYS N N 114.537 0.01 1 690 62 62 LYS H H 7.149 0.01 1 691 62 62 LYS HA H 4.037 0.01 1 692 62 62 LYS HB2 H 1.484 0.01 1 693 62 62 LYS HB3 H 1.570 0.01 1 694 62 62 LYS HG2 H 0.803 0.01 1 695 62 62 LYS HG3 H 1.115 0.01 1 696 62 62 LYS HD2 H 1.362 0.01 1 697 62 62 LYS HD3 H 1.430 0.01 1 698 62 62 LYS HE2 H 2.764 0.01 2 699 62 62 LYS HE3 H 2.764 0.01 2 700 62 62 LYS HZ H 7.343 0.01 1 701 62 62 LYS CA C 57.530 0.01 1 702 62 62 LYS CB C 32.704 0.01 1 703 62 62 LYS CG C 24.561 0.01 1 704 62 62 LYS CD C 28.822 0.01 1 705 62 62 LYS CE C 41.819 0.01 1 706 62 62 LYS N N 116.635 0.01 1 707 63 63 HIS H H 7.526 0.01 1 708 63 63 HIS HA H 4.403 0.01 1 709 63 63 HIS HB2 H 3.010 0.01 2 710 63 63 HIS HB3 H 3.010 0.01 2 711 63 63 HIS HD2 H 6.248 0.01 1 712 63 63 HIS HE1 H 8.016 0.01 1 713 63 63 HIS CA C 57.150 0.01 1 714 63 63 HIS CB C 31.551 0.01 1 715 63 63 HIS CD2 C 121.627 0.01 1 716 63 63 HIS CE1 C 137.421 0.01 1 717 63 63 HIS N N 113.845 0.01 1 718 64 64 TYR H H 8.687 0.01 1 719 64 64 TYR HA H 3.993 0.01 1 720 64 64 TYR HB2 H 3.161 0.01 1 721 64 64 TYR HB3 H 3.308 0.01 1 722 64 64 TYR HD1 H 7.400 0.01 1 723 64 64 TYR HD2 H 7.400 0.01 1 724 64 64 TYR HE1 H 7.009 0.01 1 725 64 64 TYR HE2 H 7.009 0.01 1 726 64 64 TYR CA C 59.588 0.01 1 727 64 64 TYR CB C 38.103 0.01 1 728 64 64 TYR CD1 C 134.025 0.01 1 729 64 64 TYR CD2 C 134.025 0.01 1 730 64 64 TYR CE1 C 118.652 0.01 1 731 64 64 TYR CE2 C 118.652 0.01 1 732 64 64 TYR N N 122.602 0.01 1 733 65 65 ASN H H 7.648 0.01 1 734 65 65 ASN HA H 4.671 0.01 1 735 65 65 ASN HB2 H 2.535 0.01 1 736 65 65 ASN HB3 H 2.753 0.01 1 737 65 65 ASN HD21 H 7.601 0.01 1 738 65 65 ASN HD22 H 6.875 0.01 1 739 65 65 ASN CA C 51.451 0.01 1 740 65 65 ASN CB C 37.622 0.01 1 741 65 65 ASN N N 124.708 0.01 1 742 65 65 ASN ND2 N 113.058 0.01 1 743 66 66 TYR H H 8.071 0.01 1 744 66 66 TYR HA H 4.490 0.01 1 745 66 66 TYR HB2 H 2.909 0.01 2 746 66 66 TYR HB3 H 2.909 0.01 2 747 66 66 TYR HD1 H 6.531 0.01 1 748 66 66 TYR HD2 H 6.531 0.01 1 749 66 66 TYR HE1 H 6.971 0.01 1 750 66 66 TYR HE2 H 6.971 0.01 1 751 66 66 TYR CA C 56.275 0.01 1 752 66 66 TYR CB C 38.908 0.01 1 753 66 66 TYR CD1 C 133.004 0.01 1 754 66 66 TYR CD2 C 133.004 0.01 1 755 66 66 TYR CE1 C 118.857 0.01 1 756 66 66 TYR CE2 C 118.857 0.01 1 757 66 66 TYR N N 121.784 0.01 1 758 67 67 GLU H H 8.151 0.01 1 759 67 67 GLU HA H 4.229 0.01 1 760 67 67 GLU HB2 H 1.969 0.01 1 761 67 67 GLU HB3 H 2.072 0.01 1 762 67 67 GLU HG2 H 2.208 0.01 1 763 67 67 GLU HG3 H 2.255 0.01 1 764 67 67 GLU CA C 56.641 0.01 1 765 67 67 GLU CB C 29.713 0.01 1 766 67 67 GLU CG C 36.413 0.01 1 767 67 67 GLU N N 119.133 0.01 1 768 68 68 GLN H H 7.752 0.01 1 769 68 68 GLN HA H 4.522 0.01 1 770 68 68 GLN HB2 H 1.897 0.01 5 771 68 68 GLN HB3 H 1.990 0.01 1 772 68 68 GLN HG2 H 2.278 0.01 1 773 68 68 GLN HG3 H 2.312 0.01 1 774 68 68 GLN HE21 H 7.552 0.01 1 775 68 68 GLN HE22 H 6.979 0.01 1 776 68 68 GLN CA C 53.461 0.01 1 777 68 68 GLN CB C 28.936 0.01 1 778 68 68 GLN CG C 33.294 0.01 1 779 68 68 GLN N N 120.337 0.01 1 780 68 68 GLN NE2 N 115.281 0.01 1 781 69 69 PRO HA H 4.363 0.01 1 782 69 69 PRO HB2 H 1.732 0.01 1 783 69 69 PRO HB3 H 2.214 0.01 1 784 69 69 PRO HG2 H 1.930 0.01 1 785 69 69 PRO HG3 H 1.966 0.01 1 786 69 69 PRO HD2 H 3.583 0.01 1 787 69 69 PRO HD3 H 3.650 0.01 1 788 69 69 PRO CA C 63.259 0.01 1 789 69 69 PRO CB C 31.850 0.01 1 790 69 69 PRO CG C 27.228 0.01 1 791 69 69 PRO CD C 50.271 0.01 1 792 70 70 PHE H H 8.277 0.01 1 793 70 70 PHE HA H 4.536 0.01 5 794 70 70 PHE HB2 H 3.027 0.01 1 795 70 70 PHE HB3 H 3.066 0.01 1 796 70 70 PHE HD1 H 7.237 0.01 1 797 70 70 PHE HD2 H 7.237 0.01 1 798 70 70 PHE HE1 H 7.326 0.01 5 799 70 70 PHE HE2 H 7.326 0.01 5 800 70 70 PHE HZ H 7.325 0.01 5 801 70 70 PHE CA C 57.666 0.01 5 802 70 70 PHE CB C 39.388 0.01 1 803 70 70 PHE CD1 C 132.045 0.01 1 804 70 70 PHE CD2 C 132.045 0.01 1 805 70 70 PHE CE1 C 131.465 0.01 5 806 70 70 PHE CE2 C 131.465 0.01 5 807 70 70 PHE CZ C 129.979 0.01 5 808 70 70 PHE N N 120.428 0.01 1 809 71 71 LYS H H 8.035 0.01 1 810 71 71 LYS HA H 4.195 0.01 1 811 71 71 LYS HB2 H 1.606 0.01 1 812 71 71 LYS HB3 H 1.644 0.01 1 813 71 71 LYS HG2 H 1.239 0.01 1 814 71 71 LYS HG3 H 1.281 0.01 1 815 71 71 LYS HD2 H 1.583 0.01 1 816 71 71 LYS HD3 H 1.649 0.01 1 817 71 71 LYS HE2 H 2.924 0.01 2 818 71 71 LYS HE3 H 2.924 0.01 2 819 71 71 LYS HZ H 7.262 0.01 5 820 71 71 LYS CA C 55.801 0.01 1 821 71 71 LYS CB C 33.139 0.01 1 822 71 71 LYS CG C 24.380 0.01 1 823 71 71 LYS CD C 29.635 0.01 1 824 71 71 LYS CE C 41.932 0.01 1 825 71 71 LYS N N 124.330 0.01 1 826 72 72 HIS H H 8.298 0.01 1 827 72 72 HIS HA H 4.536 0.01 5 828 72 72 HIS HB2 H 3.032 0.01 1 829 72 72 HIS HB3 H 3.098 0.01 1 830 72 72 HIS HD2 H 7.095 0.01 1 831 72 72 HIS HE1 H 8.011 0.01 1 832 72 72 HIS CA C 57.666 0.01 5 833 72 72 HIS CB C 30.417 0.01 1 834 72 72 HIS CD2 C 120.092 0.01 1 835 72 72 HIS CE1 C 138.261 0.01 1 836 72 72 HIS N N 120.638 0.01 1 837 73 73 ILE H H 8.120 0.01 1 838 73 73 ILE HA H 4.133 0.01 1 839 73 73 ILE HB H 1.820 0.01 1 840 73 73 ILE HG12 H 1.082 0.01 5 841 73 73 ILE HG13 H 1.390 0.01 1 842 73 73 ILE HG2 H 0.863 0.01 1 843 73 73 ILE HD1 H 0.805 0.01 1 844 73 73 ILE CA C 60.885 0.01 1 845 73 73 ILE CB C 38.771 0.01 1 846 73 73 ILE CG1 C 26.815 0.01 1 847 73 73 ILE CG2 C 17.316 0.01 1 848 73 73 ILE CD1 C 12.766 0.01 1 849 73 73 ILE N N 122.906 0.01 1 850 74 74 ASN H H 8.099 0.01 1 851 74 74 ASN HA H 4.414 0.01 1 852 74 74 ASN HB2 H 2.631 0.01 1 853 74 74 ASN HB3 H 2.732 0.01 1 854 74 74 ASN HD21 H 7.577 0.01 1 855 74 74 ASN HD22 H 6.875 0.01 1 856 74 74 ASN CA C 54.744 0.01 1 857 74 74 ASN CB C 40.199 0.01 1 858 74 74 ASN N N 127.865 0.01 1 859 74 74 ASN ND2 N 113.146 0.01 1 stop_ save_ save_spectral_peak_list_1 _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 HN 2 N N 3 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 34459 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Chem_shift_reference_ID . >> _Spectral_peak_list.Chem_shift_reference_label . >> _Spectral_peak_list.Experiment_ID 13 >> _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 proton1 >>#INAME 2 hetero1 >>#INAME 3 proton2 >>1 8.504 128.259 4.271 5 U 821.46 0.00E+00 m 0 0 0 0 0 >>2 8.502 128.256 1.076 5 U 513.95 0.00E+00 m 0 0 0 0 0 >>3 8.502 128.255 0.806 5 U 1062.42 0.00E+00 m 0 0 0 0 0 >>4 8.502 128.252 1.443 5 U 416.22 0.00E+00 m 0 0 0 0 0 >>5 8.101 127.821 2.642 5 U 308.40 0.00E+00 m 0 0 0 0 0 >>6 8.100 127.817 4.142 5 U 958.78 0.00E+00 m 0 0 0 0 0 >>7 8.100 127.815 0.876 5 U 190.37 0.00E+00 m 0 0 0 0 0 >>8 8.101 127.810 1.832 5 U 164.48 0.00E+00 m 0 0 0 0 0 >>9 10.300 127.663 0.748 5 U 259.66 0.00E+00 m 0 0 0 0 0 >>10 10.300 127.662 0.381 5 U 146.57 0.00E+00 m 0 0 0 0 0 >>11 10.301 127.662 -0.488 5 U 145.58 0.00E+00 m 0 0 0 0 0 >>12 10.300 127.661 6.889 5 U 572.75 0.00E+00 m 0 0 0 0 0 >>13 10.299 127.659 8.011 5 U 170.77 0.00E+00 m 0 0 0 0 0 >>14 10.300 127.659 3.448 5 U 258.99 0.00E+00 m 0 0 0 0 0 >>15 10.300 127.651 6.220 5 U 171.73 0.00E+00 m 0 0 0 0 0 >>16 10.300 127.650 8.831 5 U 107.55 0.00E+00 m 0 0 0 0 0 >>17 10.300 127.649 1.959 5 U 261.68 0.00E+00 m 0 0 0 0 0 >>18 8.558 126.792 8.135 5 U 123.22 0.00E+00 m 0 0 0 0 0 >>19 8.558 126.759 2.172 5 U 569.63 0.00E+00 m 0 0 0 0 0 >>20 8.557 126.759 0.170 5 U 208.23 0.00E+00 m 0 0 0 0 0 >>21 8.557 126.755 0.974 5 U 498.44 0.00E+00 m 0 0 0 0 0 >>22 8.557 126.747 4.345 5 U 3656.39 0.00E+00 m 0 0 0 0 0 >>23 8.558 126.747 1.166 5 U 1211.52 0.00E+00 m 0 0 0 0 0 >>24 8.557 126.744 2.449 5 U 968.72 0.00E+00 m 0 0 0 0 0 >>25 8.558 126.744 1.718 5 U 1871.10 0.00E+00 m 0 0 0 0 0 >>26 8.509 125.660 0.820 5 U 1208.59 0.00E+00 m 0 0 0 0 0 >>27 8.509 125.657 1.781 5 U 2051.79 0.00E+00 m 0 0 0 0 0 >>28 8.516 125.656 4.917 5 U 298.02 0.00E+00 m 0 0 0 0 0 >>29 8.509 125.656 4.271 5 U 2899.69 0.00E+00 m 0 0 0 0 0 >>30 8.509 125.655 1.564 5 U 1238.49 0.00E+00 m 0 0 0 0 0 >>31 8.740 125.280 2.343 5 U 296.20 0.00E+00 m 0 0 0 0 0 >>32 8.742 125.267 1.478 5 U 1047.32 0.00E+00 m 0 0 0 0 0 >>33 8.742 125.264 0.862 5 U 559.75 0.00E+00 m 0 0 0 0 0 >>34 8.742 125.262 -0.005 5 U 295.79 0.00E+00 m 0 0 0 0 0 >>35 8.742 125.255 3.525 5 U 346.02 0.00E+00 m 0 0 0 0 0 >>36 8.742 125.255 -0.208 5 U 223.22 0.00E+00 m 0 0 0 0 0 >>37 8.741 125.248 7.526 5 U 221.08 0.00E+00 m 0 0 0 0 0 >>38 8.737 125.243 4.371 5 U 103.08 0.00E+00 m 0 0 0 0 0 >>39 9.307 125.102 7.191 5 U 748.47 0.00E+00 m 0 0 0 0 0 >>40 9.307 125.100 3.180 5 U 189.76 0.00E+00 m 0 0 0 0 0 >>41 9.307 125.099 7.370 5 U 575.76 0.00E+00 m 0 0 0 0 0 >>42 9.307 125.096 4.800 5 U 171.76 0.00E+00 m 0 0 0 0 0 >>43 9.307 125.094 3.410 5 U 643.14 0.00E+00 m 0 0 0 0 0 >>44 9.307 125.094 4.002 5 U 245.13 0.00E+00 m 0 0 0 0 0 >>45 9.307 125.093 -1.225 5 U 1613.50 0.00E+00 m 0 0 0 0 0 >>46 9.307 125.092 2.977 5 U 998.07 0.00E+00 m 0 0 0 0 0 >>47 9.307 125.087 4.221 5 U 100.52 0.00E+00 m 0 0 0 0 0 >>48 7.650 124.757 8.056 5 U 128.25 0.00E+00 m 0 0 0 0 0 >>49 7.649 124.691 2.552 5 U 897.92 0.00E+00 m 0 0 0 0 0 >>50 7.649 124.684 2.767 5 U 854.19 0.00E+00 m 0 0 0 0 0 >>51 8.402 124.599 4.022 5 U 408.58 0.00E+00 m 0 0 0 0 0 >>52 8.402 124.598 3.815 5 U 199.08 0.00E+00 m 0 0 0 0 0 >>53 8.402 124.594 4.251 5 U 637.34 0.00E+00 m 0 0 0 0 0 >>54 8.400 124.588 2.680 5 U 1473.93 0.00E+00 m 0 0 0 0 0 >>55 8.402 124.588 2.823 5 U 1523.11 0.00E+00 m 0 0 0 0 0 >>56 8.402 124.584 4.454 5 U 794.54 0.00E+00 m 0 0 0 0 0 >>57 7.361 124.376 1.482 5 U 108.73 0.00E+00 m 0 0 0 0 0 >>58 7.360 124.376 -0.005 5 U 116.09 0.00E+00 m 0 0 0 0 0 >>59 7.361 124.375 5.340 5 U 360.87 0.00E+00 m 0 0 0 0 0 >>60 7.360 124.369 8.370 5 U 304.08 0.00E+00 m 0 0 0 0 0 >>61 8.037 124.282 8.279 5 U 309.37 0.00E+00 m 0 0 0 0 0 >>62 8.040 124.282 4.208 5 U 325.05 0.00E+00 m 0 0 0 0 0 >>63 8.037 124.279 3.075 5 U 236.73 0.00E+00 m 0 0 0 0 0 >>64 8.037 124.277 4.552 5 U 1240.18 0.00E+00 m 0 0 0 0 0 >>65 8.037 124.273 1.650 5 U 663.12 0.00E+00 m 0 0 0 0 0 >>66 8.037 124.271 1.295 5 U 207.23 0.00E+00 m 0 0 0 0 0 >>67 8.830 124.179 6.220 5 U 158.83 0.00E+00 m 0 0 0 0 0 >>68 8.832 124.168 4.125 5 U 683.67 0.00E+00 m 0 0 0 0 0 >>69 8.830 124.168 4.280 5 U 944.89 0.00E+00 m 0 0 0 0 0 >>70 8.830 124.167 2.088 5 U 2490.32 0.00E+00 m 0 0 0 0 0 >>71 8.829 124.167 3.094 5 U 682.74 0.00E+00 m 0 0 0 0 0 >>72 8.903 124.156 8.647 5 U 618.90 0.00E+00 m 0 0 0 0 0 >>73 8.830 124.148 3.753 5 U 126.89 0.00E+00 m 0 0 0 0 0 >>74 8.904 124.148 2.142 5 U 1895.16 0.00E+00 m 0 0 0 0 0 >>75 8.904 124.148 1.945 5 U 1277.21 0.00E+00 m 0 0 0 0 0 >>76 8.904 124.146 2.399 5 U 522.16 0.00E+00 m 0 0 0 0 0 >>77 8.904 124.144 3.931 5 U 624.51 0.00E+00 m 0 0 0 0 0 >>78 8.904 124.143 1.725 5 U 288.83 0.00E+00 m 0 0 0 0 0 >>79 8.902 124.140 3.179 5 U 176.17 0.00E+00 m 0 0 0 0 0 >>80 8.084 124.052 0.005 5 U 223.17 0.00E+00 m 0 0 0 0 0 >>81 8.083 124.024 -0.495 5 U 277.27 0.00E+00 m 0 0 0 0 0 >>82 8.085 124.023 2.251 5 U 959.42 0.00E+00 m 0 0 0 0 0 >>83 8.084 124.021 2.835 5 U 835.93 0.00E+00 m 0 0 0 0 0 >>84 8.084 124.017 1.426 5 U 986.96 0.00E+00 m 0 0 0 0 0 >>85 8.085 124.015 8.395 5 U 648.10 0.00E+00 m 0 0 0 0 0 >>86 8.084 124.009 0.432 5 U 1159.12 0.00E+00 m 0 0 0 0 0 >>87 8.085 124.004 7.260 5 U 896.27 0.00E+00 m 0 0 0 0 0 >>88 8.084 124.002 4.045 5 U 393.53 0.00E+00 m 0 0 0 0 0 >>89 8.085 123.979 2.628 5 U 170.27 0.00E+00 m 0 0 0 0 0 >>90 8.349 123.335 0.170 5 U 171.62 0.00E+00 m 0 0 0 0 0 >>91 8.350 123.313 6.515 5 U 949.12 0.00E+00 m 0 0 0 0 0 >>92 8.350 123.306 7.970 5 U 856.29 0.00E+00 m 0 0 0 0 0 >>93 8.351 123.276 3.794 5 U 624.75 0.00E+00 m 0 0 0 0 0 >>94 8.351 123.266 1.730 5 U 730.55 0.00E+00 m 0 0 0 0 0 >>95 8.351 123.236 6.788 5 U 211.77 0.00E+00 m 0 0 0 0 0 >>96 8.351 123.223 3.174 5 U 1029.02 0.00E+00 m 0 0 0 0 0 >>97 8.352 123.189 2.685 5 U 2362.27 0.00E+00 m 0 0 0 0 0 >>98 8.125 122.866 4.152 5 U 250.04 0.00E+00 m 0 0 0 0 0 >>99 8.124 122.846 1.839 5 U 328.43 0.00E+00 m 0 0 0 0 0 >>100 8.123 122.846 1.100 5 U 180.11 0.00E+00 m 0 0 0 0 0 >>101 8.355 122.841 9.304 5 U 601.50 0.00E+00 m 0 0 0 0 0 >>102 8.124 122.838 0.880 5 U 103.59 0.00E+00 m 0 0 0 0 0 >>103 8.355 122.816 7.361 5 U 1292.42 0.00E+00 m 0 0 0 0 0 >>104 8.355 122.808 4.800 5 U 262.17 0.00E+00 m 0 0 0 0 0 >>105 8.356 122.767 -1.225 5 U 204.40 0.00E+00 m 0 0 0 0 0 >>106 8.689 122.635 1.561 5 U 151.04 0.00E+00 m 0 0 0 0 0 >>107 8.689 122.631 4.045 5 U 507.94 0.00E+00 m 0 0 0 0 0 >>108 8.689 122.626 7.530 5 U 1321.58 0.00E+00 m 0 0 0 0 0 >>109 8.688 122.625 -1.226 5 U 130.82 0.00E+00 m 0 0 0 0 0 >>110 8.689 122.624 4.405 5 U 275.58 0.00E+00 m 0 0 0 0 0 >>111 8.688 122.624 2.998 5 U 1573.62 0.00E+00 m 0 0 0 0 0 >>112 8.688 122.620 6.245 5 U 205.62 0.00E+00 m 0 0 0 0 0 >>113 8.687 122.620 6.999 5 U 125.34 0.00E+00 m 0 0 0 0 0 >>114 8.687 122.617 7.183 5 U 176.91 0.00E+00 m 0 0 0 0 0 >>115 8.690 122.596 0.816 5 U 118.00 0.00E+00 m 0 0 0 0 0 >>116 8.550 122.573 8.361 5 U 935.19 0.00E+00 m 0 0 0 0 0 >>117 8.551 122.411 2.118 5 U 430.73 0.00E+00 m 0 0 0 0 0 >>118 8.551 122.407 1.353 5 U 871.89 0.00E+00 m 0 0 0 0 0 >>119 8.551 122.403 4.191 5 U 630.18 0.00E+00 m 0 0 0 0 0 >>120 8.550 122.388 4.381 5 U 263.64 0.00E+00 m 0 0 0 0 0 >>121 8.071 121.745 6.954 5 U 255.71 0.00E+00 m 0 0 0 0 0 >>122 8.070 121.732 2.545 5 U 251.65 0.00E+00 m 0 0 0 0 0 >>123 8.070 121.745 3.175 5 U 386.16 0.00E+00 m 0 0 0 0 0 >>124 8.070 121.741 2.920 5 U 1375.70 0.00E+00 m 0 0 0 0 0 >>125 7.235 121.760 7.718 5 U 102.35 0.00E+00 m 0 0 0 0 0 >>126 7.235 121.717 3.556 5 U 112.42 0.00E+00 m 0 0 0 0 0 >>127 7.235 121.722 2.140 5 U 1881.24 0.00E+00 m 0 0 0 0 0 >>128 7.235 121.725 1.810 5 U 1117.89 0.00E+00 m 0 0 0 0 0 >>129 7.235 121.724 1.517 5 U 506.27 0.00E+00 m 0 0 0 0 0 >>130 7.234 121.724 1.130 5 U 933.44 0.00E+00 m 0 0 0 0 0 >>131 8.344 121.644 4.200 5 U 517.33 0.00E+00 m 0 0 0 0 0 >>132 6.504 121.269 2.445 5 U 131.45 0.00E+00 m 0 0 0 0 0 >>133 6.504 121.256 3.171 5 U 432.60 0.00E+00 m 0 0 0 0 0 >>134 6.504 121.254 0.909 5 U 390.71 0.00E+00 m 0 0 0 0 0 >>135 6.504 121.252 1.275 5 U 480.69 0.00E+00 m 0 0 0 0 0 >>136 6.504 121.252 1.726 5 U 1553.64 0.00E+00 m 0 0 0 0 0 >>137 6.505 121.251 4.279 5 U 267.79 0.00E+00 m 0 0 0 0 0 >>138 6.504 121.248 2.172 5 U 280.94 0.00E+00 m 0 0 0 0 0 >>139 6.504 121.246 3.960 5 U 542.39 0.00E+00 m 0 0 0 0 0 >>140 6.504 121.228 7.240 5 U 244.08 0.00E+00 m 0 0 0 0 0 >>141 7.728 120.833 2.440 5 U 3380.85 0.00E+00 m 0 0 0 0 0 >>142 7.728 120.802 9.250 5 U 260.53 0.00E+00 m 0 0 0 0 0 >>143 7.727 120.760 3.802 5 U 630.31 0.00E+00 m 0 0 0 0 0 >>144 7.729 120.760 4.058 5 U 2491.52 0.00E+00 m 0 0 0 0 0 >>145 7.729 120.698 0.957 5 U 930.79 0.00E+00 m 0 0 0 0 0 >>146 8.299 120.649 4.380 5 U 2225.67 0.00E+00 m 0 0 0 0 0 >>147 8.299 120.632 3.079 5 U 1950.49 0.00E+00 m 0 0 0 0 0 >>148 8.299 120.583 4.551 5 U 2497.27 0.00E+00 m 0 0 0 0 0 >>149 7.729 120.546 1.701 5 U 2497.24 0.00E+00 m 0 0 0 0 0 >>150 7.728 120.505 8.512 5 U 1974.73 0.00E+00 m 0 0 0 0 0 >>151 8.135 120.445 4.511 5 U 1286.38 0.00E+00 m 0 0 0 0 0 >>152 8.135 120.445 4.055 5 U 631.40 0.00E+00 m 0 0 0 0 0 >>153 8.135 120.445 4.335 5 U 679.47 0.00E+00 m 0 0 0 0 0 >>154 8.277 120.428 4.029 5 U 1063.02 0.00E+00 m 0 0 0 0 0 >>155 8.277 120.391 2.544 5 U 969.86 0.00E+00 m 0 0 0 0 0 >>156 8.136 120.388 2.938 5 U 3175.38 0.00E+00 m 0 0 0 0 0 >>157 8.596 120.315 3.937 5 U 782.91 0.00E+00 m 0 0 0 0 0 >>158 8.595 120.310 7.859 5 U 1007.82 0.00E+00 m 0 0 0 0 0 >>159 8.596 120.304 4.729 5 U 2226.29 0.00E+00 m 0 0 0 0 0 >>160 8.597 120.299 2.628 5 U 1292.77 0.00E+00 m 0 0 0 0 0 >>161 7.752 120.287 3.647 5 U 317.19 0.00E+00 m 0 0 0 0 0 >>162 7.828 120.284 1.011 5 U 527.46 0.00E+00 m 0 0 0 0 0 >>163 7.828 120.284 2.082 5 U 1156.96 0.00E+00 m 0 0 0 0 0 >>164 7.828 120.283 1.780 5 U 4902.95 0.00E+00 m 0 0 0 0 0 >>165 7.828 120.281 1.402 5 U 684.57 0.00E+00 m 0 0 0 0 0 >>166 7.829 120.278 0.822 5 U 546.03 0.00E+00 m 0 0 0 0 0 >>167 8.137 120.276 6.969 5 U 643.92 0.00E+00 m 0 0 0 0 0 >>168 7.262 120.268 3.263 5 U 684.75 0.00E+00 m 0 0 0 0 0 >>169 7.261 120.265 4.052 5 U 1033.63 0.00E+00 m 0 0 0 0 0 >>170 7.262 120.259 2.257 5 U 1841.09 0.00E+00 m 0 0 0 0 0 >>171 8.138 120.258 0.666 5 U 1334.20 0.00E+00 m 0 0 0 0 0 >>172 9.234 120.171 2.848 5 U 106.62 0.00E+00 m 0 0 0 0 0 >>173 8.277 120.171 7.327 5 U 660.37 0.00E+00 m 0 0 0 0 0 >>174 8.418 120.126 4.800 5 U 430.62 0.00E+00 m 0 0 0 0 0 >>175 8.418 120.109 7.749 5 U 318.17 0.00E+00 m 0 0 0 0 0 >>176 8.417 120.106 7.358 5 U 440.26 0.00E+00 m 0 0 0 0 0 >>177 8.417 120.102 3.447 5 U 3459.92 0.00E+00 m 0 0 0 0 0 >>178 8.417 120.100 6.908 5 U 1034.89 0.00E+00 m 0 0 0 0 0 >>179 8.417 120.089 7.148 5 U 1143.95 0.00E+00 m 0 0 0 0 0 >>180 8.505 120.087 4.340 5 U 587.46 0.00E+00 m 0 0 0 0 0 >>181 8.505 120.084 9.250 5 U 147.38 0.00E+00 m 0 0 0 0 0 >>182 8.505 120.076 2.443 5 U 879.78 0.00E+00 m 0 0 0 0 0 >>183 8.505 120.076 7.725 5 U 2216.68 0.00E+00 m 0 0 0 0 0 >>184 8.505 120.074 1.198 5 U 368.49 0.00E+00 m 0 0 0 0 0 >>185 8.505 120.072 1.952 5 U 2235.41 0.00E+00 m 0 0 0 0 0 >>186 8.505 120.071 7.152 5 U 225.63 0.00E+00 m 0 0 0 0 0 >>187 8.505 120.068 1.626 5 U 1673.56 0.00E+00 m 0 0 0 0 0 >>188 8.278 120.063 8.844 5 U 224.82 0.00E+00 m 0 0 0 0 0 >>189 8.821 120.048 7.848 5 U 156.09 0.00E+00 m 0 0 0 0 0 >>190 8.628 120.042 2.856 5 U 602.91 0.00E+00 m 0 0 0 0 0 >>191 8.821 120.040 4.663 5 U 566.85 0.00E+00 m 0 0 0 0 0 >>192 8.630 120.037 4.414 5 U 832.13 0.00E+00 m 0 0 0 0 0 >>193 8.820 120.035 4.211 5 U 395.66 0.00E+00 m 0 0 0 0 0 >>194 8.629 120.026 1.349 5 U 113.59 0.00E+00 m 0 0 0 0 0 >>195 8.820 120.021 3.117 5 U 1096.02 0.00E+00 m 0 0 0 0 0 >>196 7.941 120.021 1.816 5 U 695.60 0.00E+00 m 0 0 0 0 0 >>197 8.820 120.021 7.404 5 U 945.81 0.00E+00 m 0 0 0 0 0 >>198 8.820 120.016 3.743 5 U 280.87 0.00E+00 m 0 0 0 0 0 >>199 8.820 120.010 6.225 5 U 483.86 0.00E+00 m 0 0 0 0 0 >>200 8.279 120.001 2.217 5 U 1943.70 0.00E+00 m 0 0 0 0 0 >>201 7.730 119.977 1.523 5 U 3687.62 0.00E+00 m 0 0 0 0 0 >>202 7.942 119.974 4.224 5 U 1209.85 0.00E+00 m 0 0 0 0 0 >>203 8.278 119.965 1.950 5 U 2361.13 0.00E+00 m 0 0 0 0 0 >>204 7.940 119.937 2.116 5 U 2988.84 0.00E+00 m 0 0 0 0 0 >>205 7.940 119.927 3.744 5 U 746.45 0.00E+00 m 0 0 0 0 0 >>206 7.940 119.897 6.217 5 U 118.26 0.00E+00 m 0 0 0 0 0 >>207 8.383 119.844 2.528 5 U 212.66 0.00E+00 m 0 0 0 0 0 >>208 8.382 119.838 3.010 5 U 1080.31 0.00E+00 m 0 0 0 0 0 >>209 8.383 119.832 1.790 5 U 1236.72 0.00E+00 m 0 0 0 0 0 >>210 8.382 119.813 1.580 5 U 728.46 0.00E+00 m 0 0 0 0 0 >>211 8.101 119.809 3.710 5 U 304.02 0.00E+00 m 0 0 0 0 0 >>212 8.102 119.805 2.093 5 U 3339.20 0.00E+00 m 0 0 0 0 0 >>213 8.102 119.799 1.909 5 U 2113.46 0.00E+00 m 0 0 0 0 0 >>214 8.101 119.798 1.385 5 U 809.17 0.00E+00 m 0 0 0 0 0 >>215 8.101 119.790 0.998 5 U 879.69 0.00E+00 m 0 0 0 0 0 >>216 8.101 119.788 3.930 5 U 1245.69 0.00E+00 m 0 0 0 0 0 >>217 8.101 119.785 3.421 5 U 585.18 0.00E+00 m 0 0 0 0 0 >>218 8.018 119.686 2.237 5 U 257.66 0.00E+00 m 0 0 0 0 0 >>219 8.019 119.668 6.889 5 U 376.32 0.00E+00 m 0 0 0 0 0 >>220 8.019 119.668 -0.489 5 U 165.76 0.00E+00 m 0 0 0 0 0 >>221 8.019 119.668 0.391 5 U 206.83 0.00E+00 m 0 0 0 0 0 >>222 8.019 119.664 1.954 5 U 1086.96 0.00E+00 m 0 0 0 0 0 >>223 8.019 119.664 4.531 5 U 353.45 0.00E+00 m 0 0 0 0 0 >>224 8.019 119.662 3.085 5 U 917.19 0.00E+00 m 0 0 0 0 0 >>225 8.019 119.644 8.260 5 U 1171.88 0.00E+00 m 0 0 0 0 0 >>226 7.409 119.269 2.117 5 U 1079.35 0.00E+00 m 0 0 0 0 0 >>227 7.408 119.257 1.614 5 U 1228.95 0.00E+00 m 0 0 0 0 0 >>228 7.408 119.246 4.210 5 U 1341.56 0.00E+00 m 0 0 0 0 0 >>229 7.409 119.224 2.395 5 U 287.26 0.00E+00 m 0 0 0 0 0 >>230 8.155 119.168 7.757 5 U 704.56 0.00E+00 m 0 0 0 0 0 >>231 8.153 119.164 2.247 5 U 1186.84 0.00E+00 m 0 0 0 0 0 >>232 8.152 119.150 2.062 5 U 1207.56 0.00E+00 m 0 0 0 0 0 >>233 8.153 119.144 4.222 5 U 1593.54 0.00E+00 m 0 0 0 0 0 >>234 8.414 118.890 0.005 5 U 262.00 0.00E+00 m 0 0 0 0 0 >>235 8.413 118.890 8.121 5 U 3986.01 0.00E+00 m 0 0 0 0 0 >>236 8.414 118.885 2.211 5 U 1036.46 0.00E+00 m 0 0 0 0 0 >>237 8.414 118.882 1.431 5 U 977.28 0.00E+00 m 0 0 0 0 0 >>238 8.414 118.879 2.805 5 U 1227.06 0.00E+00 m 0 0 0 0 0 >>239 8.414 118.875 0.431 5 U 642.73 0.00E+00 m 0 0 0 0 0 >>240 8.414 118.871 3.791 5 U 224.77 0.00E+00 m 0 0 0 0 0 >>241 8.414 118.867 -0.489 5 U 219.03 0.00E+00 m 0 0 0 0 0 >>242 8.414 118.866 4.158 5 U 668.20 0.00E+00 m 0 0 0 0 0 >>243 8.414 118.864 4.361 5 U 294.36 0.00E+00 m 0 0 0 0 0 >>244 8.073 118.480 4.440 5 U 996.14 0.00E+00 m 0 0 0 0 0 >>245 8.073 118.478 2.822 5 U 1224.55 0.00E+00 m 0 0 0 0 0 >>246 8.073 118.476 8.390 5 U 1130.29 0.00E+00 m 0 0 0 0 0 >>247 7.388 118.443 8.014 5 U 1364.16 0.00E+00 m 0 0 0 0 0 >>248 7.388 118.433 2.833 5 U 794.74 0.00E+00 m 0 0 0 0 0 >>249 7.388 118.430 4.523 5 U 158.38 0.00E+00 m 0 0 0 0 0 >>250 7.388 118.429 3.913 5 U 451.18 0.00E+00 m 0 0 0 0 0 >>251 7.388 118.429 4.065 5 U 1254.04 0.00E+00 m 0 0 0 0 0 >>252 8.538 118.279 8.034 5 U 306.80 0.00E+00 m 0 0 0 0 0 >>253 8.002 118.249 2.837 5 U 628.20 0.00E+00 m 0 0 0 0 0 >>254 8.002 118.248 7.392 5 U 1146.66 0.00E+00 m 0 0 0 0 0 >>255 8.002 118.248 4.065 5 U 632.30 0.00E+00 m 0 0 0 0 0 >>256 8.002 118.238 3.923 5 U 2648.40 0.00E+00 m 0 0 0 0 0 >>257 8.539 118.234 8.286 5 U 966.37 0.00E+00 m 0 0 0 0 0 >>258 8.539 118.233 4.266 5 U 1128.64 0.00E+00 m 0 0 0 0 0 >>259 8.002 118.233 4.289 5 U 1969.04 0.00E+00 m 0 0 0 0 0 >>260 8.539 118.231 2.551 5 U 558.63 0.00E+00 m 0 0 0 0 0 >>261 8.539 118.229 3.270 5 U 144.69 0.00E+00 m 0 0 0 0 0 >>262 8.539 118.229 2.210 5 U 4055.39 0.00E+00 m 0 0 0 0 0 >>263 8.538 118.225 8.810 5 U 737.00 0.00E+00 m 0 0 0 0 0 >>264 7.134 118.031 1.176 5 U 108.77 0.00E+00 m 0 0 0 0 0 >>265 7.135 118.025 2.147 5 U 217.14 0.00E+00 m 0 0 0 0 0 >>266 7.136 118.025 4.205 5 U 582.18 0.00E+00 m 0 0 0 0 0 >>267 7.135 117.999 7.723 5 U 807.84 0.00E+00 m 0 0 0 0 0 >>268 8.925 117.980 7.352 5 U 546.81 0.00E+00 m 0 0 0 0 0 >>269 8.925 117.953 2.533 5 U 259.41 0.00E+00 m 0 0 0 0 0 >>270 8.924 117.953 3.440 5 U 717.21 0.00E+00 m 0 0 0 0 0 >>271 8.925 117.947 8.405 5 U 654.00 0.00E+00 m 0 0 0 0 0 >>272 8.924 117.946 1.768 5 U 2597.86 0.00E+00 m 0 0 0 0 0 >>273 8.924 117.946 1.200 5 U 675.05 0.00E+00 m 0 0 0 0 0 >>274 8.925 117.946 2.125 5 U 195.08 0.00E+00 m 0 0 0 0 0 >>275 8.924 117.945 3.179 5 U 844.06 0.00E+00 m 0 0 0 0 0 >>276 8.924 117.942 0.841 5 U 1017.89 0.00E+00 m 0 0 0 0 0 >>277 8.924 117.929 4.195 5 U 429.23 0.00E+00 m 0 0 0 0 0 >>278 8.633 117.660 7.822 5 U 618.16 0.00E+00 m 0 0 0 0 0 >>279 8.634 117.657 8.073 5 U 321.39 0.00E+00 m 0 0 0 0 0 >>280 8.634 117.655 7.475 5 U 598.98 0.00E+00 m 0 0 0 0 0 >>281 8.634 117.655 4.520 5 U 256.30 0.00E+00 m 0 0 0 0 0 >>282 8.634 117.655 3.705 5 U 192.03 0.00E+00 m 0 0 0 0 0 >>283 8.632 117.651 0.816 5 U 183.74 0.00E+00 m 0 0 0 0 0 >>284 8.634 117.650 4.180 5 U 1136.25 0.00E+00 m 0 0 0 0 0 >>285 7.959 117.385 7.273 5 U 1191.46 0.00E+00 m 0 0 0 0 0 >>286 8.082 117.384 1.586 5 U 354.74 0.00E+00 m 0 0 0 0 0 >>287 7.959 117.383 3.185 5 U 1960.31 0.00E+00 m 0 0 0 0 0 >>288 8.083 117.381 3.376 5 U 372.81 0.00E+00 m 0 0 0 0 0 >>289 7.959 117.380 2.689 5 U 403.78 0.00E+00 m 0 0 0 0 0 >>290 7.959 117.378 4.356 5 U 1120.92 0.00E+00 m 0 0 0 0 0 >>291 8.083 117.374 1.801 5 U 1176.51 0.00E+00 m 0 0 0 0 0 >>292 8.083 117.369 2.540 5 U 2148.06 0.00E+00 m 0 0 0 0 0 >>293 7.959 117.368 6.798 5 U 218.54 0.00E+00 m 0 0 0 0 0 >>294 7.958 117.366 6.505 5 U 125.00 0.00E+00 m 0 0 0 0 0 >>295 8.083 117.356 6.898 5 U 154.38 0.00E+00 m 0 0 0 0 0 >>296 8.081 117.346 8.335 5 U 1799.40 0.00E+00 m 0 0 0 0 0 >>297 7.539 117.305 4.409 5 U 465.06 0.00E+00 m 0 0 0 0 0 >>298 7.539 117.305 2.341 5 U 1020.31 0.00E+00 m 0 0 0 0 0 >>299 7.957 117.297 2.103 5 U 160.62 0.00E+00 m 0 0 0 0 0 >>300 7.843 117.132 7.408 5 U 736.01 0.00E+00 m 0 0 0 0 0 >>301 7.844 117.131 3.750 5 U 196.06 0.00E+00 m 0 0 0 0 0 >>302 7.844 117.125 2.399 5 U 751.61 0.00E+00 m 0 0 0 0 0 >>303 7.844 117.123 4.132 5 U 810.62 0.00E+00 m 0 0 0 0 0 >>304 7.844 117.109 4.456 5 U 205.92 0.00E+00 m 0 0 0 0 0 >>305 8.060 116.851 4.230 5 U 2928.97 0.00E+00 m 0 0 0 0 0 >>306 7.152 116.650 0.818 5 U 215.85 0.00E+00 m 0 0 0 0 0 >>307 7.152 116.647 8.671 5 U 100.28 0.00E+00 m 0 0 0 0 0 >>308 7.152 116.643 1.127 5 U 293.58 0.00E+00 m 0 0 0 0 0 >>309 8.349 116.346 4.225 5 U 1015.28 0.00E+00 m 0 0 0 0 0 >>310 8.349 116.345 2.129 5 U 112.38 0.00E+00 m 0 0 0 0 0 >>311 8.349 116.340 1.362 5 U 496.61 0.00E+00 m 0 0 0 0 0 >>312 8.349 116.334 3.816 5 U 603.23 0.00E+00 m 0 0 0 0 0 >>313 7.359 115.907 1.782 5 U 640.66 0.00E+00 m 0 0 0 0 0 >>314 7.359 115.905 3.173 5 U 230.65 0.00E+00 m 0 0 0 0 0 >>315 7.359 115.903 1.200 5 U 323.72 0.00E+00 m 0 0 0 0 0 >>316 7.359 115.899 2.911 5 U 127.99 0.00E+00 m 0 0 0 0 0 >>317 7.769 115.899 2.083 5 U 248.83 0.00E+00 m 0 0 0 0 0 >>318 7.359 115.898 4.187 5 U 759.88 0.00E+00 m 0 0 0 0 0 >>319 7.769 115.898 3.305 5 U 551.06 0.00E+00 m 0 0 0 0 0 >>320 7.359 115.897 0.843 5 U 184.91 0.00E+00 m 0 0 0 0 0 >>321 7.359 115.897 2.632 5 U 1957.01 0.00E+00 m 0 0 0 0 0 >>322 7.359 115.891 3.420 5 U 174.31 0.00E+00 m 0 0 0 0 0 >>323 7.769 115.875 2.263 5 U 171.75 0.00E+00 m 0 0 0 0 0 >>324 8.830 115.697 3.235 5 U 364.19 0.00E+00 m 0 0 0 0 0 >>325 8.829 115.696 3.089 5 U 547.85 0.00E+00 m 0 0 0 0 0 >>326 8.828 115.686 4.233 5 U 2440.96 0.00E+00 m 0 0 0 0 0 >>327 8.827 115.682 4.035 5 U 491.27 0.00E+00 m 0 0 0 0 0 >>328 8.827 115.674 8.040 5 U 723.68 0.00E+00 m 0 0 0 0 0 >>329 7.553 115.230 6.979 5 U 4936.82 0.00E+00 m 0 0 0 0 0 >>330 7.855 115.176 6.920 5 U 230.75 0.00E+00 m 0 0 0 0 0 >>331 7.856 115.160 2.632 5 U 558.57 0.00E+00 m 0 0 0 0 0 >>332 7.856 115.158 2.961 5 U 751.73 0.00E+00 m 0 0 0 0 0 >>333 7.856 115.154 4.715 5 U 747.75 0.00E+00 m 0 0 0 0 0 >>334 7.856 115.153 3.931 5 U 340.77 0.00E+00 m 0 0 0 0 0 >>335 7.957 115.129 8.609 5 U 106.14 0.00E+00 m 0 0 0 0 0 >>336 7.957 115.058 3.950 5 U 862.49 0.00E+00 m 0 0 0 0 0 >>337 7.957 115.057 3.091 5 U 317.11 0.00E+00 m 0 0 0 0 0 >>338 7.957 115.050 4.219 5 U 573.82 0.00E+00 m 0 0 0 0 0 >>339 8.662 114.699 6.506 5 U 530.78 0.00E+00 m 0 0 0 0 0 >>340 8.661 114.694 2.399 5 U 216.07 0.00E+00 m 0 0 0 0 0 >>341 8.661 114.692 2.140 5 U 783.20 0.00E+00 m 0 0 0 0 0 >>342 8.662 114.692 7.252 5 U 993.44 0.00E+00 m 0 0 0 0 0 >>343 8.661 114.691 1.945 5 U 743.76 0.00E+00 m 0 0 0 0 0 >>344 8.661 114.691 3.175 5 U 1230.79 0.00E+00 m 0 0 0 0 0 >>345 8.662 114.691 1.733 5 U 266.80 0.00E+00 m 0 0 0 0 0 >>346 8.661 114.689 4.281 5 U 787.32 0.00E+00 m 0 0 0 0 0 >>347 8.661 114.684 3.927 5 U 244.04 0.00E+00 m 0 0 0 0 0 >>348 8.661 114.683 6.904 5 U 110.60 0.00E+00 m 0 0 0 0 0 >>349 7.193 114.564 2.962 5 U 269.66 0.00E+00 m 0 0 0 0 0 >>350 7.194 114.550 4.214 5 U 897.85 0.00E+00 m 0 0 0 0 0 >>351 7.194 114.550 1.911 5 U 1466.77 0.00E+00 m 0 0 0 0 0 >>352 7.194 114.545 1.619 5 U 1371.25 0.00E+00 m 0 0 0 0 0 >>353 7.193 114.545 6.265 5 U 115.30 0.00E+00 m 0 0 0 0 0 >>354 7.194 114.536 -1.225 5 U 801.13 0.00E+00 m 0 0 0 0 0 >>355 8.416 114.272 0.994 5 U 176.24 0.00E+00 m 0 0 0 0 0 >>356 8.416 114.263 4.270 5 U 1125.63 0.00E+00 m 0 0 0 0 0 >>357 8.416 114.263 3.920 5 U 480.70 0.00E+00 m 0 0 0 0 0 >>358 8.416 114.262 3.769 5 U 693.01 0.00E+00 m 0 0 0 0 0 >>359 8.416 114.262 8.070 5 U 1032.29 0.00E+00 m 0 0 0 0 0 >>360 8.416 114.258 2.983 5 U 813.44 0.00E+00 m 0 0 0 0 0 >>361 8.415 114.258 1.783 5 U 153.64 0.00E+00 m 0 0 0 0 0 >>362 8.416 114.257 8.631 5 U 817.15 0.00E+00 m 0 0 0 0 0 >>363 8.415 114.256 2.718 5 U 496.87 0.00E+00 m 0 0 0 0 0 >>364 7.527 113.847 -1.225 5 U 115.82 0.00E+00 m 0 0 0 0 0 >>365 7.528 113.801 1.553 5 U 899.94 0.00E+00 m 0 0 0 0 0 >>366 7.528 113.797 0.816 5 U 270.06 0.00E+00 m 0 0 0 0 0 >>367 7.528 113.794 7.154 5 U 1472.92 0.00E+00 m 0 0 0 0 0 >>368 7.528 113.789 4.415 5 U 528.18 0.00E+00 m 0 0 0 0 0 >>369 7.528 113.788 3.010 5 U 865.88 0.00E+00 m 0 0 0 0 0 >>370 6.969 113.423 2.632 5 U 172.71 0.00E+00 m 0 0 0 0 0 >>371 7.628 113.373 6.961 5 U 10139.65 0.00E+00 m 0 0 0 0 0 >>372 7.629 113.348 2.631 5 U 580.91 0.00E+00 m 0 0 0 0 0 >>373 9.256 113.240 1.344 5 U 1293.13 0.00E+00 m 0 0 0 0 0 >>374 9.256 113.240 8.506 5 U 273.47 0.00E+00 m 0 0 0 0 0 >>375 9.257 113.237 4.413 5 U 666.33 0.00E+00 m 0 0 0 0 0 >>376 9.256 113.234 1.787 5 U 861.14 0.00E+00 m 0 0 0 0 0 >>377 9.256 113.233 2.444 5 U 1314.41 0.00E+00 m 0 0 0 0 0 >>378 9.257 113.233 0.952 5 U 208.38 0.00E+00 m 0 0 0 0 0 >>379 9.256 113.231 1.560 5 U 321.24 0.00E+00 m 0 0 0 0 0 >>380 9.256 113.230 2.014 5 U 539.72 0.00E+00 m 0 0 0 0 0 >>381 9.256 113.224 4.722 5 U 371.05 0.00E+00 m 0 0 0 0 0 >>382 9.256 113.221 7.731 5 U 218.86 0.00E+00 m 0 0 0 0 0 >>383 7.805 113.176 7.096 5 U 5164.70 0.00E+00 m 0 0 0 0 0 >>384 7.095 113.166 2.843 5 U 361.71 0.00E+00 m 0 0 0 0 0 >>385 8.021 113.164 7.548 5 U 2028.14 0.00E+00 m 0 0 0 0 0 >>386 8.021 113.158 2.635 5 U 1596.94 0.00E+00 m 0 0 0 0 0 >>387 8.021 113.157 1.714 5 U 563.97 0.00E+00 m 0 0 0 0 0 >>388 8.021 113.156 2.062 5 U 438.91 0.00E+00 m 0 0 0 0 0 >>389 7.806 113.145 2.846 5 U 773.21 0.00E+00 m 0 0 0 0 0 >>390 7.589 113.101 6.876 5 U 8016.54 0.00E+00 m 0 0 0 0 0 >>391 8.020 113.063 6.966 5 U 303.07 0.00E+00 m 0 0 0 0 0 >>392 6.967 112.861 4.291 5 U 109.03 0.00E+00 m 0 0 0 0 0 >>393 7.856 112.847 6.962 5 U 7269.13 0.00E+00 m 0 0 0 0 0 >>394 7.856 112.828 4.292 5 U 114.57 0.00E+00 m 0 0 0 0 0 >>395 7.856 112.826 2.855 5 U 837.55 0.00E+00 m 0 0 0 0 0 >>396 7.856 112.823 4.512 5 U 343.42 0.00E+00 m 0 0 0 0 0 >>397 6.967 112.806 4.518 5 U 165.34 0.00E+00 m 0 0 0 0 0 >>398 7.857 112.804 2.280 5 U 128.06 0.00E+00 m 0 0 0 0 0 >>399 6.934 111.601 7.570 5 U 9218.39 0.00E+00 m 0 0 0 0 0 >>400 6.935 111.584 2.547 5 U 489.31 0.00E+00 m 0 0 0 0 0 >>401 7.576 111.542 2.546 5 U 667.79 0.00E+00 m 0 0 0 0 0 >>402 6.895 111.337 7.714 5 U 4365.77 0.00E+00 m 0 0 0 0 0 >>403 6.896 111.325 3.381 5 U 277.48 0.00E+00 m 0 0 0 0 0 >>404 6.893 111.320 2.779 5 U 250.47 0.00E+00 m 0 0 0 0 0 >>405 7.717 111.309 2.783 5 U 508.16 0.00E+00 m 0 0 0 0 0 >>406 7.717 111.303 5.350 5 U 119.21 0.00E+00 m 0 0 0 0 0 >>407 7.718 111.296 3.381 5 U 427.41 0.00E+00 m 0 0 0 0 0 >>408 8.027 108.693 2.840 5 U 199.00 0.00E+00 m 0 0 0 0 0 >>409 8.027 108.693 7.743 5 U 712.13 0.00E+00 m 0 0 0 0 0 >>410 8.027 108.690 3.801 5 U 1853.99 0.00E+00 m 0 0 0 0 0 >>411 8.028 108.689 4.276 5 U 206.66 0.00E+00 m 0 0 0 0 0 >>412 8.026 108.688 7.388 5 U 955.04 0.00E+00 m 0 0 0 0 0 >>413 8.026 108.680 4.513 5 U 306.13 0.00E+00 m 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 HN . . 10403 Hz . . . 4.82 . . 34459 1 >> 2 . . N 15 N . folded 2595 Hz . . . 118.2 . . 34459 1 >> 3 . . H 1 H . . 10403 Hz . . . 4.82 . . 34459 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _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-aliphatic 2 C C-aliphatic 3 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_2 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_2 >> _Spectral_peak_list.Entry_ID 34459 >> _Spectral_peak_list.ID 2 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Chem_shift_reference_ID . >> _Spectral_peak_list.Chem_shift_reference_label . >> _Spectral_peak_list.Experiment_ID 15 >> _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 proton1 >>#INAME 2 hetero1 >>#INAME 3 proton2 >>1 -0.224 12.296 0.940 5 U 1269.85 0.00E+00 m 0 0 0 0 0 >>2 -0.225 12.325 1.074 5 U 1751.83 0.00E+00 m 0 0 0 0 0 >>3 -0.224 12.339 3.521 5 U 694.12 0.00E+00 m 0 0 0 0 0 >>4 -0.224 12.342 -0.025 5 U 3720.59 0.00E+00 m 0 0 0 0 0 >>5 -0.224 12.355 0.650 5 U 675.36 0.00E+00 m 0 0 0 0 0 >>6 0.784 12.817 8.489 5 U 429.42 0.00E+00 m 0 0 0 0 0 >>7 0.790 12.858 1.065 5 U 5076.86 0.00E+00 m 0 0 0 0 0 >>8 0.785 12.866 1.723 5 U 1811.88 0.00E+00 m 0 0 0 0 0 >>9 0.786 12.877 4.257 5 U 518.60 0.00E+00 m 0 0 0 0 0 >>10 0.796 12.905 1.402 5 U 4675.06 0.00E+00 m 0 0 0 0 0 >>11 0.923 13.136 2.064 5 U 2360.03 0.00E+00 m 0 0 0 0 0 >>12 0.922 13.139 3.928 5 U 768.42 0.00E+00 m 0 0 0 0 0 >>13 -1.244 13.935 6.178 5 U 482.76 0.00E+00 m 0 0 0 0 0 >>14 0.974 14.472 1.844 5 U 3516.08 0.00E+00 m 0 0 0 0 0 >>15 0.974 14.475 6.665 5 U 1471.60 0.00E+00 m 0 0 0 0 0 >>16 0.973 14.485 4.061 5 U 2681.57 0.00E+00 m 0 0 0 0 0 >>17 0.973 14.489 0.766 5 U 6193.67 0.00E+00 m 0 0 0 0 0 >>18 0.974 14.495 2.970 5 U 2480.60 0.00E+00 m 0 0 0 0 0 >>19 0.974 14.496 1.693 5 U 2081.35 0.00E+00 m 0 0 0 0 0 >>20 0.973 14.504 7.320 5 U 1304.60 0.00E+00 m 0 0 0 0 0 >>21 0.151 14.586 1.148 5 U 3722.96 0.00E+00 m 0 0 0 0 0 >>22 0.151 14.593 0.395 5 U 836.46 0.00E+00 m 0 0 0 0 0 >>23 0.151 14.605 2.694 5 U 2171.02 0.00E+00 m 0 0 0 0 0 >>24 0.151 14.607 -0.505 5 U 2076.65 0.00E+00 m 0 0 0 0 0 >>25 0.151 14.633 0.972 5 U 1364.21 0.00E+00 m 0 0 0 0 0 >>26 1.392 15.106 6.147 5 U 1615.77 0.00E+00 m 0 0 0 0 0 >>27 1.392 15.109 2.462 5 U 709.66 0.00E+00 m 0 0 0 0 0 >>28 1.391 15.110 1.025 5 U 2423.36 0.00E+00 m 0 0 0 0 0 >>29 1.392 15.121 2.216 5 U 1503.84 0.00E+00 m 0 0 0 0 0 >>30 1.392 15.123 4.910 5 U 666.44 0.00E+00 m 0 0 0 0 0 >>31 1.392 15.126 4.171 5 U 1123.93 0.00E+00 m 0 0 0 0 0 >>32 1.392 15.128 6.802 5 U 1217.12 0.00E+00 m 0 0 0 0 0 >>33 1.392 15.133 7.249 5 U 2218.72 0.00E+00 m 0 0 0 0 0 >>34 1.873 16.361 2.100 5 U 2617.43 0.00E+00 m 0 0 0 0 0 >>35 1.873 16.456 7.246 5 U 1047.38 0.00E+00 m 0 0 0 0 0 >>36 1.874 16.457 2.360 5 U 1477.01 0.00E+00 m 0 0 0 0 0 >>37 1.874 16.466 3.921 5 U 709.56 0.00E+00 m 0 0 0 0 0 >>38 1.873 16.467 -0.226 5 U 1931.12 0.00E+00 m 0 0 0 0 0 >>39 1.873 16.471 1.077 5 U 2495.66 0.00E+00 m 0 0 0 0 0 >>40 0.654 16.479 1.464 5 U 1543.56 0.00E+00 m 0 0 0 0 0 >>41 1.874 16.487 4.347 5 U 1600.88 0.00E+00 m 0 0 0 0 0 >>42 0.654 16.488 3.159 5 U 610.09 0.00E+00 m 0 0 0 0 0 >>43 0.654 16.489 4.329 5 U 700.03 0.00E+00 m 0 0 0 0 0 >>44 0.654 16.510 7.093 5 U 1562.64 0.00E+00 m 0 0 0 0 0 >>45 0.654 16.511 6.789 5 U 1482.11 0.00E+00 m 0 0 0 0 0 >>46 0.654 16.511 2.675 5 U 1247.68 0.00E+00 m 0 0 0 0 0 >>47 0.654 16.512 0.154 5 U 2704.54 0.00E+00 m 0 0 0 0 0 >>48 0.654 16.514 0.961 5 U 2632.22 0.00E+00 m 0 0 0 0 0 >>49 0.654 16.520 1.142 5 U 2352.88 0.00E+00 m 0 0 0 0 0 >>50 0.653 16.531 7.021 5 U 831.84 0.00E+00 m 0 0 0 0 0 >>51 0.803 17.402 1.064 5 U 3002.17 0.00E+00 m 0 0 0 0 0 >>52 0.862 17.407 1.396 5 U 643.20 0.00E+00 m 0 0 0 0 0 >>53 0.804 17.437 1.419 5 U 1780.11 0.00E+00 m 0 0 0 0 0 >>54 0.863 17.457 1.815 5 U 1280.88 0.00E+00 m 0 0 0 0 0 >>55 0.862 17.511 4.132 5 U 976.04 0.00E+00 m 0 0 0 0 0 >>56 0.519 17.599 0.842 5 U 1363.33 0.00E+00 m 0 0 0 0 0 >>57 0.998 17.821 8.073 5 U 826.31 0.00E+00 m 0 0 0 0 0 >>58 0.997 17.823 3.924 5 U 1997.60 0.00E+00 m 0 0 0 0 0 >>59 0.998 17.847 4.181 5 U 1841.57 0.00E+00 m 0 0 0 0 0 >>60 0.997 17.870 1.371 5 U 2015.44 0.00E+00 m 0 0 0 0 0 >>61 0.998 17.873 1.902 5 U 1198.45 0.00E+00 m 0 0 0 0 0 >>62 1.596 17.887 2.267 5 U 1417.05 0.00E+00 m 0 0 0 0 0 >>63 1.596 17.890 2.737 5 U 998.89 0.00E+00 m 0 0 0 0 0 >>64 1.596 17.892 7.320 5 U 1985.62 0.00E+00 m 0 0 0 0 0 >>65 1.595 17.899 7.028 5 U 1214.71 0.00E+00 m 0 0 0 0 0 >>66 0.521 17.943 3.175 5 U 1023.34 0.00E+00 m 0 0 0 0 0 >>67 0.521 17.947 7.095 5 U 1525.75 0.00E+00 m 0 0 0 0 0 >>68 0.521 17.971 7.345 5 U 957.34 0.00E+00 m 0 0 0 0 0 >>69 0.521 17.986 -0.223 5 U 2903.77 0.00E+00 m 0 0 0 0 0 >>70 0.521 18.030 0.646 5 U 8655.79 0.00E+00 m 0 0 0 0 0 >>71 0.520 18.056 7.005 5 U 2577.00 0.00E+00 m 0 0 0 0 0 >>72 0.521 18.073 3.404 5 U 591.29 0.00E+00 m 0 0 0 0 0 >>73 0.521 18.076 -0.021 5 U 1220.35 0.00E+00 m 0 0 0 0 0 >>74 2.256 18.288 1.364 5 U 1192.49 0.00E+00 m 0 0 0 0 0 >>75 2.256 18.302 8.082 5 U 888.03 0.00E+00 m 0 0 0 0 0 >>76 2.256 18.314 0.931 5 U 2277.65 0.00E+00 m 0 0 0 0 0 >>77 2.256 18.326 7.152 5 U 980.68 0.00E+00 m 0 0 0 0 0 >>78 2.256 18.326 3.076 5 U 1318.42 0.00E+00 m 0 0 0 0 0 >>79 2.256 18.329 1.569 5 U 1687.22 0.00E+00 m 0 0 0 0 0 >>80 2.256 18.333 4.268 5 U 1827.37 0.00E+00 m 0 0 0 0 0 >>81 2.256 18.337 1.800 5 U 3814.51 0.00E+00 m 0 0 0 0 0 >>82 2.256 18.341 1.905 5 U 3692.04 0.00E+00 m 0 0 0 0 0 >>83 2.256 18.342 3.408 5 U 2434.01 0.00E+00 m 0 0 0 0 0 >>84 2.256 18.349 6.895 5 U 2674.66 0.00E+00 m 0 0 0 0 0 >>85 1.504 19.035 7.130 5 U 5473.90 0.00E+00 m 0 0 0 0 0 >>86 1.504 19.036 4.419 5 U 9729.19 0.00E+00 m 0 0 0 0 0 >>87 1.502 19.106 4.070 5 U 1602.19 0.00E+00 m 0 0 0 0 0 >>88 1.944 20.026 7.330 5 U 6656.47 0.00E+00 m 0 0 0 0 0 >>89 1.336 21.668 9.226 5 U 2351.87 0.00E+00 m 0 0 0 0 0 >>90 0.679 21.806 7.251 5 U 1574.30 0.00E+00 m 0 0 0 0 0 >>91 0.679 21.815 4.897 5 U 4030.84 0.00E+00 m 0 0 0 0 0 >>92 0.679 21.815 0.930 5 U 7249.12 0.00E+00 m 0 0 0 0 0 >>93 0.679 21.816 6.160 5 U 489.14 0.00E+00 m 0 0 0 0 0 >>94 0.679 21.819 7.311 5 U 1942.26 0.00E+00 m 0 0 0 0 0 >>95 0.679 21.821 1.556 5 U 2717.80 0.00E+00 m 0 0 0 0 0 >>96 0.679 21.826 2.422 5 U 1250.31 0.00E+00 m 0 0 0 0 0 >>97 0.679 21.826 1.772 5 U 5758.30 0.00E+00 m 0 0 0 0 0 >>98 0.679 21.830 8.491 5 U 865.30 0.00E+00 m 0 0 0 0 0 >>99 0.679 21.833 1.986 5 U 1669.08 0.00E+00 m 0 0 0 0 0 >>100 0.680 21.845 1.067 5 U 752.65 0.00E+00 m 0 0 0 0 0 >>101 0.679 21.868 9.246 5 U 949.17 0.00E+00 m 0 0 0 0 0 >>102 0.936 23.297 7.330 5 U 2747.90 0.00E+00 m 0 0 0 0 0 >>103 0.936 23.308 7.080 5 U 1305.27 0.00E+00 m 0 0 0 0 0 >>104 0.935 23.309 2.132 5 U 1767.96 0.00E+00 m 0 0 0 0 0 >>105 0.741 23.360 8.904 5 U 604.61 0.00E+00 m 0 0 0 0 0 >>106 0.742 23.378 2.276 5 U 1756.78 0.00E+00 m 0 0 0 0 0 >>107 0.741 23.379 8.800 5 U 919.73 0.00E+00 m 0 0 0 0 0 >>108 0.742 23.387 1.181 5 U 1789.49 0.00E+00 m 0 0 0 0 0 >>109 0.741 23.392 3.731 5 U 438.75 0.00E+00 m 0 0 0 0 0 >>110 0.741 23.396 3.158 5 U 5623.40 0.00E+00 m 0 0 0 0 0 >>111 0.741 23.399 6.220 5 U 986.00 0.00E+00 m 0 0 0 0 0 >>112 0.741 23.401 2.991 5 U 1308.72 0.00E+00 m 0 0 0 0 0 >>113 0.741 23.428 2.100 5 U 3284.19 0.00E+00 m 0 0 0 0 0 >>114 0.742 23.448 4.272 5 U 1250.51 0.00E+00 m 0 0 0 0 0 >>115 0.374 23.772 7.320 5 U 2898.76 0.00E+00 m 0 0 0 0 0 >>116 0.375 23.778 6.911 5 U 698.18 0.00E+00 m 0 0 0 0 0 >>117 0.374 23.790 1.946 5 U 3954.17 0.00E+00 m 0 0 0 0 0 >>118 0.374 23.791 7.473 5 U 1717.29 0.00E+00 m 0 0 0 0 0 >>119 0.375 23.813 -0.506 5 U 3845.33 0.00E+00 m 0 0 0 0 0 >>120 0.374 23.825 -0.006 5 U 2555.06 0.00E+00 m 0 0 0 0 0 >>121 0.374 23.843 1.415 5 U 581.68 0.00E+00 m 0 0 0 0 0 >>122 0.745 23.898 1.772 5 U 8835.69 0.00E+00 m 0 0 0 0 0 >>123 1.264 24.010 0.887 5 U 5226.42 0.00E+00 m 0 0 0 0 0 >>124 0.833 24.118 4.515 5 U 608.83 0.00E+00 m 0 0 0 0 0 >>125 1.264 24.174 2.961 5 U 1073.12 0.00E+00 m 0 0 0 0 0 >>126 0.833 24.176 1.392 5 U 4817.22 0.00E+00 m 0 0 0 0 0 >>127 1.264 24.246 1.616 5 U 8760.38 0.00E+00 m 0 0 0 0 0 >>128 0.751 24.272 1.391 5 U 3887.76 0.00E+00 m 0 0 0 0 0 >>129 0.798 24.777 1.118 5 U 5565.66 0.00E+00 m 0 0 0 0 0 >>130 1.546 25.240 7.377 5 U 396.22 0.00E+00 m 0 0 0 0 0 >>131 1.617 25.253 4.238 5 U 1148.69 0.00E+00 m 0 0 0 0 0 >>132 1.545 25.266 4.241 5 U 1298.80 0.00E+00 m 0 0 0 0 0 >>133 1.545 25.275 1.913 5 U 2884.48 0.00E+00 m 0 0 0 0 0 >>134 1.613 25.326 7.373 5 U 581.43 0.00E+00 m 0 0 0 0 0 >>135 1.494 25.475 1.801 5 U 4570.58 0.00E+00 m 0 0 0 0 0 >>136 1.496 25.488 4.185 5 U 1023.83 0.00E+00 m 0 0 0 0 0 >>137 1.601 25.575 7.169 5 U 554.15 0.00E+00 m 0 0 0 0 0 >>138 -0.507 26.241 -0.005 5 U 3346.15 0.00E+00 m 0 0 0 0 0 >>139 0.932 26.284 0.684 5 U 4689.65 0.00E+00 m 0 0 0 0 0 >>140 0.931 26.331 8.484 5 U 615.80 0.00E+00 m 0 0 0 0 0 >>141 0.931 26.331 7.026 5 U 812.13 0.00E+00 m 0 0 0 0 0 >>142 0.932 26.353 1.789 5 U 6236.05 0.00E+00 m 0 0 0 0 0 >>143 3.217 26.424 3.078 5 U 11696.91 0.00E+00 m 0 0 0 0 0 >>144 2.134 26.516 3.937 5 U 1064.25 0.00E+00 m 0 0 0 0 0 >>145 2.132 26.523 0.940 5 U 2361.99 0.00E+00 m 0 0 0 0 0 >>146 2.132 26.575 1.793 5 U 962.07 0.00E+00 m 0 0 0 0 0 >>147 1.777 26.581 0.729 5 U 3731.19 0.00E+00 m 0 0 0 0 0 >>148 1.075 26.588 1.393 5 U 23851.88 0.00E+00 m 0 0 0 0 0 >>149 1.393 26.640 1.081 5 U 23111.25 0.00E+00 m 0 0 0 0 0 >>150 1.411 26.716 4.259 5 U 655.15 0.00E+00 m 0 0 0 0 0 >>151 1.072 26.738 0.810 5 U 12187.94 0.00E+00 m 0 0 0 0 0 >>152 1.394 26.769 1.770 5 U 7307.08 0.00E+00 m 0 0 0 0 0 >>153 1.068 26.772 4.271 5 U 1348.97 0.00E+00 m 0 0 0 0 0 >>154 1.405 26.805 0.797 5 U 14025.82 0.00E+00 m 0 0 0 0 0 >>155 1.064 26.980 2.131 5 U 3157.27 0.00E+00 m 0 0 0 0 0 >>156 1.629 27.081 1.179 5 U 5979.99 0.00E+00 m 0 0 0 0 0 >>157 1.064 27.217 7.242 5 U 3482.43 0.00E+00 m 0 0 0 0 0 >>158 1.064 27.231 3.938 5 U 1830.64 0.00E+00 m 0 0 0 0 0 >>159 1.065 27.280 7.026 5 U 887.78 0.00E+00 m 0 0 0 0 0 >>160 1.930 27.408 1.732 5 U 9349.77 0.00E+00 m 0 0 0 0 0 >>161 0.865 27.464 4.046 5 U 906.18 0.00E+00 m 0 0 0 0 0 >>162 0.844 27.521 -0.218 5 U 2291.00 0.00E+00 m 0 0 0 0 0 >>163 0.844 27.524 -0.025 5 U 4135.45 0.00E+00 m 0 0 0 0 0 >>164 1.643 27.813 3.945 5 U 1664.99 0.00E+00 m 0 0 0 0 0 >>165 1.815 27.869 2.044 5 U 13124.25 0.00E+00 m 0 0 0 0 0 >>166 1.648 28.056 0.889 5 U 693.01 0.00E+00 m 0 0 0 0 0 >>167 1.649 28.254 2.964 5 U 3086.28 0.00E+00 m 0 0 0 0 0 >>168 1.162 28.257 0.969 5 U 1772.29 0.00E+00 m 0 0 0 0 0 >>169 1.713 28.276 3.947 5 U 1478.06 0.00E+00 m 0 0 0 0 0 >>170 1.709 28.495 2.958 5 U 6359.62 0.00E+00 m 0 0 0 0 0 >>171 1.163 28.501 4.326 5 U 944.60 0.00E+00 m 0 0 0 0 0 >>172 1.115 28.512 4.329 5 U 737.03 0.00E+00 m 0 0 0 0 0 >>173 1.115 28.552 0.655 5 U 866.32 0.00E+00 m 0 0 0 0 0 >>174 1.114 28.562 8.540 5 U 678.36 0.00E+00 m 0 0 0 0 0 >>175 1.114 28.597 0.153 5 U 2328.71 0.00E+00 m 0 0 0 0 0 >>176 1.707 28.603 7.386 5 U 927.26 0.00E+00 m 0 0 0 0 0 >>177 1.707 28.697 1.917 5 U 3183.62 0.00E+00 m 0 0 0 0 0 >>178 1.897 28.916 4.522 5 U 1615.81 0.00E+00 m 0 0 0 0 0 >>179 1.989 28.993 4.523 5 U 1575.31 0.00E+00 m 0 0 0 0 0 >>180 1.706 29.061 4.242 5 U 1791.20 0.00E+00 m 0 0 0 0 0 >>181 2.099 29.129 7.831 5 U 5652.04 0.00E+00 m 0 0 0 0 0 >>182 1.899 29.136 0.930 5 U 3213.27 0.00E+00 m 0 0 0 0 0 >>183 1.367 29.224 0.934 5 U 4193.26 0.00E+00 m 0 0 0 0 0 >>184 1.370 29.300 1.902 5 U 8443.18 0.00E+00 m 0 0 0 0 0 >>185 1.369 29.301 3.920 5 U 857.18 0.00E+00 m 0 0 0 0 0 >>186 2.105 29.307 4.125 5 U 6669.47 0.00E+00 m 0 0 0 0 0 >>187 1.592 29.571 4.185 5 U 1009.98 0.00E+00 m 0 0 0 0 0 >>188 1.397 29.606 2.277 5 U 1521.21 0.00E+00 m 0 0 0 0 0 >>189 1.405 29.694 2.599 5 U 895.23 0.00E+00 m 0 0 0 0 0 >>190 1.973 29.700 2.255 5 U 17170.04 0.00E+00 m 0 0 0 0 0 >>191 1.985 29.753 7.745 5 U 1876.60 0.00E+00 m 0 0 0 0 0 >>192 1.968 29.770 8.146 5 U 1652.61 0.00E+00 m 0 0 0 0 0 >>193 1.765 29.782 1.025 5 U 5394.79 0.00E+00 m 0 0 0 0 0 >>194 2.168 29.795 7.249 5 U 3962.41 0.00E+00 m 0 0 0 0 0 >>195 1.024 29.806 4.171 5 U 1094.39 0.00E+00 m 0 0 0 0 0 >>196 2.164 29.826 4.027 5 U 10055.59 0.00E+00 m 0 0 0 0 0 >>197 2.164 29.833 8.268 5 U 923.24 0.00E+00 m 0 0 0 0 0 >>198 2.076 30.114 4.233 5 U 7365.90 0.00E+00 m 0 0 0 0 0 >>199 1.708 30.756 2.439 5 U 3361.46 0.00E+00 m 0 0 0 0 0 >>200 2.158 30.775 1.707 5 U 31097.84 0.00E+00 m 0 0 0 0 0 >>201 2.090 30.883 3.920 5 U 2268.07 0.00E+00 m 0 0 0 0 0 >>202 2.070 31.087 8.533 5 U 2330.37 0.00E+00 m 0 0 0 0 0 >>203 1.721 31.132 0.884 5 U 1242.03 0.00E+00 m 0 0 0 0 0 >>204 1.724 31.179 1.264 5 U 1639.20 0.00E+00 m 0 0 0 0 0 >>205 2.216 31.182 2.465 5 U 17845.82 0.00E+00 m 0 0 0 0 0 >>206 2.089 31.183 2.362 5 U 31039.71 0.00E+00 m 0 0 0 0 0 >>207 1.627 31.330 6.495 5 U 660.62 0.00E+00 m 0 0 0 0 0 >>208 2.447 31.588 1.782 5 U 4939.47 0.00E+00 m 0 0 0 0 0 >>209 3.101 31.600 8.119 5 U 777.90 0.00E+00 m 0 0 0 0 0 >>210 2.443 31.672 1.565 5 U 1651.96 0.00E+00 m 0 0 0 0 0 >>211 2.148 31.696 0.754 5 U 2272.45 0.00E+00 m 0 0 0 0 0 >>212 2.162 31.707 3.007 5 U 6057.53 0.00E+00 m 0 0 0 0 0 >>213 2.945 31.764 3.099 5 U 20412.75 0.00E+00 m 0 0 0 0 0 >>214 2.946 31.772 8.121 5 U 508.32 0.00E+00 m 0 0 0 0 0 >>215 1.699 31.785 1.086 5 U 2570.82 0.00E+00 m 0 0 0 0 0 >>216 2.113 31.803 8.378 5 U 591.62 0.00E+00 m 0 0 0 0 0 >>217 3.101 31.822 7.848 5 U 353.82 0.00E+00 m 0 0 0 0 0 >>218 2.053 31.824 1.383 5 U 1892.17 0.00E+00 m 0 0 0 0 0 >>219 2.053 31.825 1.080 5 U 1178.93 0.00E+00 m 0 0 0 0 0 >>220 2.052 31.826 1.699 5 U 20369.96 0.00E+00 m 0 0 0 0 0 >>221 1.913 31.873 7.271 5 U 2636.18 0.00E+00 m 0 0 0 0 0 >>222 2.054 31.875 4.386 5 U 5691.71 0.00E+00 m 0 0 0 0 0 >>223 2.215 31.906 1.736 5 U 21638.85 0.00E+00 m 0 0 0 0 0 >>224 2.090 31.907 2.614 5 U 16187.49 0.00E+00 m 0 0 0 0 0 >>225 2.215 31.921 4.365 5 U 4748.67 0.00E+00 m 0 0 0 0 0 >>226 1.914 31.987 1.606 5 U 11014.59 0.00E+00 m 0 0 0 0 0 >>227 2.640 32.107 2.090 5 U 8619.16 0.00E+00 m 0 0 0 0 0 >>228 1.798 32.114 1.603 5 U 25931.26 0.00E+00 m 0 0 0 0 0 >>229 1.805 32.316 4.175 5 U 6030.54 0.00E+00 m 0 0 0 0 0 >>230 1.934 32.579 1.408 5 U 4487.98 0.00E+00 m 0 0 0 0 0 >>231 1.619 32.757 1.272 5 U 4800.91 0.00E+00 m 0 0 0 0 0 >>232 1.940 32.761 3.937 5 U 2901.88 0.00E+00 m 0 0 0 0 0 >>233 1.946 32.791 7.720 5 U 1767.52 0.00E+00 m 0 0 0 0 0 >>234 1.940 32.817 1.183 5 U 2340.21 0.00E+00 m 0 0 0 0 0 >>235 1.483 32.842 1.570 5 U 19524.36 0.00E+00 m 0 0 0 0 0 >>236 1.481 32.845 1.117 5 U 928.47 0.00E+00 m 0 0 0 0 0 >>237 1.483 32.863 7.148 5 U 2151.94 0.00E+00 m 0 0 0 0 0 >>238 1.483 32.868 0.806 5 U 1128.46 0.00E+00 m 0 0 0 0 0 >>239 1.570 32.871 1.118 5 U 1388.98 0.00E+00 m 0 0 0 0 0 >>240 1.482 32.875 4.034 5 U 2431.17 0.00E+00 m 0 0 0 0 0 >>241 1.570 32.877 7.148 5 U 2470.43 0.00E+00 m 0 0 0 0 0 >>242 1.568 32.881 4.035 5 U 2707.57 0.00E+00 m 0 0 0 0 0 >>243 1.604 33.147 4.194 5 U 1339.61 0.00E+00 m 0 0 0 0 0 >>244 2.282 33.294 1.990 5 U 4594.51 0.00E+00 m 0 0 0 0 0 >>245 2.282 33.356 1.898 5 U 5085.77 0.00E+00 m 0 0 0 0 0 >>246 2.411 36.111 2.122 5 U 15673.59 0.00E+00 m 0 0 0 0 0 >>247 3.082 36.187 8.654 5 U 1871.09 0.00E+00 m 0 0 0 0 0 >>248 3.082 36.218 4.264 5 U 3537.53 0.00E+00 m 0 0 0 0 0 >>249 2.613 36.220 7.253 5 U 1987.00 0.00E+00 m 0 0 0 0 0 >>250 2.615 36.249 2.264 5 U 12874.89 0.00E+00 m 0 0 0 0 0 >>251 3.082 36.265 3.180 5 U 29750.14 0.00E+00 m 0 0 0 0 0 >>252 2.207 36.428 8.149 5 U 572.58 0.00E+00 m 0 0 0 0 0 >>253 2.366 36.481 4.050 5 U 2200.27 0.00E+00 m 0 0 0 0 0 >>254 2.208 36.501 4.233 5 U 1232.33 0.00E+00 m 0 0 0 0 0 >>255 2.255 36.517 4.226 5 U 1536.90 0.00E+00 m 0 0 0 0 0 >>256 2.257 36.562 1.970 5 U 7713.37 0.00E+00 m 0 0 0 0 0 >>257 2.396 36.794 4.234 5 U 1904.35 0.00E+00 m 0 0 0 0 0 >>258 2.393 36.828 8.545 5 U 1872.43 0.00E+00 m 0 0 0 0 0 >>259 2.450 36.911 4.235 5 U 1342.31 0.00E+00 m 0 0 0 0 0 >>260 3.272 36.957 7.945 5 U 813.35 0.00E+00 m 0 0 0 0 0 >>261 2.397 36.997 1.707 5 U 2831.30 0.00E+00 m 0 0 0 0 0 >>262 2.418 37.434 4.060 5 U 2448.05 0.00E+00 m 0 0 0 0 0 >>263 2.295 37.440 4.059 5 U 3034.76 0.00E+00 m 0 0 0 0 0 >>264 2.418 37.479 7.715 5 U 1137.65 0.00E+00 m 0 0 0 0 0 >>265 2.671 38.160 6.788 5 U 1387.45 0.00E+00 m 0 0 0 0 0 >>266 3.161 38.177 6.788 5 U 1928.52 0.00E+00 m 0 0 0 0 0 >>267 3.161 38.190 2.670 5 U 5028.13 0.00E+00 m 0 0 0 0 0 >>268 2.076 38.192 4.042 5 U 1162.94 0.00E+00 m 0 0 0 0 0 >>269 3.160 38.196 3.921 5 U 1948.65 0.00E+00 m 0 0 0 0 0 >>270 2.076 38.224 0.996 5 U 4733.17 0.00E+00 m 0 0 0 0 0 >>271 2.915 38.334 7.334 5 U 2531.13 0.00E+00 m 0 0 0 0 0 >>272 2.917 38.378 4.149 5 U 2376.85 0.00E+00 m 0 0 0 0 0 >>273 1.465 38.396 0.529 5 U 2755.22 0.00E+00 m 0 0 0 0 0 >>274 1.466 38.408 -0.226 5 U 1540.00 0.00E+00 m 0 0 0 0 0 >>275 1.465 38.425 0.841 5 U 1074.52 0.00E+00 m 0 0 0 0 0 >>276 1.464 38.437 -0.023 5 U 648.65 0.00E+00 m 0 0 0 0 0 >>277 2.837 38.478 8.125 5 U 1903.59 0.00E+00 m 0 0 0 0 0 >>278 2.940 38.491 4.487 5 U 2260.61 0.00E+00 m 0 0 0 0 0 >>279 2.837 38.504 4.511 5 U 2724.69 0.00E+00 m 0 0 0 0 0 >>280 2.939 38.520 3.995 5 U 603.22 0.00E+00 m 0 0 0 0 0 >>281 3.086 38.556 10.282 5 U 810.87 0.00E+00 m 0 0 0 0 0 >>282 2.584 38.941 8.005 5 U 2060.03 0.00E+00 m 0 0 0 0 0 >>283 2.640 38.994 4.179 5 U 4885.89 0.00E+00 m 0 0 0 0 0 >>284 2.643 39.043 7.521 5 U 2124.61 0.00E+00 m 0 0 0 0 0 >>285 2.585 39.075 4.362 5 U 5533.29 0.00E+00 m 0 0 0 0 0 >>286 3.411 39.127 8.005 5 U 1901.27 0.00E+00 m 0 0 0 0 0 >>287 3.411 39.186 3.689 5 U 996.34 0.00E+00 m 0 0 0 0 0 >>288 2.650 39.191 4.357 5 U 6747.35 0.00E+00 m 0 0 0 0 0 >>289 3.075 39.225 3.409 5 U 3981.28 0.00E+00 m 0 0 0 0 0 >>290 3.409 39.247 6.891 5 U 2058.05 0.00E+00 m 0 0 0 0 0 >>291 3.075 39.256 7.995 5 U 2529.53 0.00E+00 m 0 0 0 0 0 >>292 3.025 39.492 8.270 5 U 1390.83 0.00E+00 m 0 0 0 0 0 >>293 3.026 39.494 4.539 5 U 1928.12 0.00E+00 m 0 0 0 0 0 >>294 3.066 39.520 4.538 5 U 2951.86 0.00E+00 m 0 0 0 0 0 >>295 2.698 39.719 0.157 5 U 2130.10 0.00E+00 m 0 0 0 0 0 >>296 2.701 39.732 8.624 5 U 2919.57 0.00E+00 m 0 0 0 0 0 >>297 2.701 39.765 0.386 5 U 959.81 0.00E+00 m 0 0 0 0 0 >>298 1.724 39.966 0.797 5 U 13723.38 0.00E+00 m 0 0 0 0 0 >>299 1.725 40.037 8.498 5 U 2574.98 0.00E+00 m 0 0 0 0 0 >>300 2.860 40.104 8.345 5 U 2208.14 0.00E+00 m 0 0 0 0 0 >>301 3.402 40.132 3.985 5 U 916.86 0.00E+00 m 0 0 0 0 0 >>302 2.860 40.141 3.400 5 U 4750.12 0.00E+00 m 0 0 0 0 0 >>303 3.402 40.151 7.355 5 U 1149.55 0.00E+00 m 0 0 0 0 0 >>304 3.403 40.162 4.781 5 U 791.38 0.00E+00 m 0 0 0 0 0 >>305 2.799 40.343 8.362 5 U 2837.66 0.00E+00 m 0 0 0 0 0 >>306 3.366 40.409 8.348 5 U 3466.13 0.00E+00 m 0 0 0 0 0 >>307 3.361 40.421 2.764 5 U 6759.14 0.00E+00 m 0 0 0 0 0 >>308 2.801 40.511 7.364 5 U 2515.41 0.00E+00 m 0 0 0 0 0 >>309 0.415 40.568 2.819 5 U 663.96 0.00E+00 m 0 0 0 0 0 >>310 0.415 40.574 1.417 5 U 2477.37 0.00E+00 m 0 0 0 0 0 >>311 0.414 40.574 -0.508 5 U 1267.64 0.00E+00 m 0 0 0 0 0 >>312 2.799 40.588 4.056 5 U 6846.76 0.00E+00 m 0 0 0 0 0 >>313 1.414 40.590 -0.508 5 U 1343.73 0.00E+00 m 0 0 0 0 0 >>314 1.757 40.788 8.915 5 U 1113.67 0.00E+00 m 0 0 0 0 0 >>315 1.762 40.919 1.173 5 U 12828.98 0.00E+00 m 0 0 0 0 0 >>316 0.963 41.002 4.331 5 U 1354.08 0.00E+00 m 0 0 0 0 0 >>317 2.228 41.262 4.603 5 U 1728.10 0.00E+00 m 0 0 0 0 0 >>318 1.768 41.642 0.853 5 U 8162.29 0.00E+00 m 0 0 0 0 0 >>319 2.600 41.692 2.288 5 U 7862.98 0.00E+00 m 0 0 0 0 0 >>320 2.597 41.697 1.420 5 U 2196.86 0.00E+00 m 0 0 0 0 0 >>321 2.960 41.809 6.861 5 U 823.42 0.00E+00 m 0 0 0 0 0 >>322 2.925 41.922 1.602 5 U 5004.23 0.00E+00 m 0 0 0 0 0 >>323 1.773 42.028 8.625 5 U 1745.67 0.00E+00 m 0 0 0 0 0 >>324 3.257 43.044 2.052 5 U 3819.20 0.00E+00 m 0 0 0 0 0 >>325 3.321 43.045 1.818 5 U 1537.48 0.00E+00 m 0 0 0 0 0 >>326 3.320 43.049 2.051 5 U 4151.53 0.00E+00 m 0 0 0 0 0 >>327 1.771 45.440 0.932 5 U 1599.45 0.00E+00 m 0 0 0 0 0 >>328 1.543 45.561 1.763 5 U 6028.60 0.00E+00 m 0 0 0 0 0 >>329 3.932 46.328 3.793 5 U 12647.51 0.00E+00 m 0 0 0 0 0 >>330 3.542 49.793 1.376 5 U 1390.47 0.00E+00 m 0 0 0 0 0 >>331 3.543 49.799 2.808 5 U 5524.21 0.00E+00 m 0 0 0 0 0 >>332 2.807 49.799 1.075 5 U 2186.66 0.00E+00 m 0 0 0 0 0 >>333 2.807 49.802 4.315 5 U 2740.27 0.00E+00 m 0 0 0 0 0 >>334 2.806 49.809 1.376 5 U 1148.38 0.00E+00 m 0 0 0 0 0 >>335 3.544 49.811 4.316 5 U 3564.30 0.00E+00 m 0 0 0 0 0 >>336 5.333 50.089 2.771 5 U 2329.40 0.00E+00 m 0 0 0 0 0 >>337 5.333 50.093 8.372 5 U 1785.93 0.00E+00 m 0 0 0 0 0 >>338 5.333 50.098 3.356 5 U 2372.36 0.00E+00 m 0 0 0 0 0 >>339 5.333 50.139 7.015 5 U 1441.95 0.00E+00 m 0 0 0 0 0 >>340 3.651 50.384 4.520 5 U 4060.02 0.00E+00 m 0 0 0 0 0 >>341 3.650 50.393 1.947 5 U 5545.86 0.00E+00 m 0 0 0 0 0 >>342 4.427 51.525 7.129 5 U 2079.87 0.00E+00 m 0 0 0 0 0 >>343 4.671 51.549 8.062 5 U 5107.47 0.00E+00 m 0 0 0 0 0 >>344 4.671 51.579 7.631 5 U 1369.21 0.00E+00 m 0 0 0 0 0 >>345 4.670 51.580 2.538 5 U 2630.94 0.00E+00 m 0 0 0 0 0 >>346 4.607 52.721 2.344 5 U 2340.87 0.00E+00 m 0 0 0 0 0 >>347 4.607 52.731 7.529 5 U 1506.24 0.00E+00 m 0 0 0 0 0 >>348 4.606 52.733 8.731 5 U 5035.09 0.00E+00 m 0 0 0 0 0 >>349 4.898 52.782 1.555 5 U 1450.81 0.00E+00 m 0 0 0 0 0 >>350 4.899 52.857 0.933 5 U 506.00 0.00E+00 m 0 0 0 0 0 >>351 4.902 52.864 9.246 5 U 3482.77 0.00E+00 m 0 0 0 0 0 >>352 4.901 52.868 1.767 5 U 2924.05 0.00E+00 m 0 0 0 0 0 >>353 4.522 53.634 3.587 5 U 6908.74 0.00E+00 m 0 0 0 0 0 >>354 4.314 53.702 0.939 5 U 4099.55 0.00E+00 m 0 0 0 0 0 >>355 4.314 53.704 7.220 5 U 1170.36 0.00E+00 m 0 0 0 0 0 >>356 4.193 53.786 1.516 5 U 10670.41 0.00E+00 m 0 0 0 0 0 >>357 4.194 53.798 7.717 5 U 2864.83 0.00E+00 m 0 0 0 0 0 >>358 4.353 54.548 7.526 5 U 953.66 0.00E+00 m 0 0 0 0 0 >>359 4.352 54.572 8.005 5 U 1440.72 0.00E+00 m 0 0 0 0 0 >>360 4.179 54.745 1.350 5 U 8463.11 0.00E+00 m 0 0 0 0 0 >>361 4.178 54.799 6.940 5 U 1157.00 0.00E+00 m 0 0 0 0 0 >>362 4.518 54.812 1.946 5 U 11729.59 0.00E+00 m 0 0 0 0 0 >>363 5.374 54.831 0.655 5 U 570.91 0.00E+00 m 0 0 0 0 0 >>364 5.375 54.835 8.115 5 U 3588.86 0.00E+00 m 0 0 0 0 0 >>365 5.374 54.843 6.943 5 U 733.20 0.00E+00 m 0 0 0 0 0 >>366 5.375 54.862 2.949 5 U 1875.53 0.00E+00 m 0 0 0 0 0 >>367 4.415 54.864 8.095 5 U 1249.11 0.00E+00 m 0 0 0 0 0 >>368 5.375 54.875 3.098 5 U 2169.15 0.00E+00 m 0 0 0 0 0 >>369 5.376 54.895 7.840 5 U 871.34 0.00E+00 m 0 0 0 0 0 >>370 4.176 54.911 8.014 5 U 1384.05 0.00E+00 m 0 0 0 0 0 >>371 4.518 54.949 8.280 5 U 2064.08 0.00E+00 m 0 0 0 0 0 >>372 4.518 54.954 1.775 5 U 4193.25 0.00E+00 m 0 0 0 0 0 >>373 2.970 55.112 -1.242 5 U 5169.82 0.00E+00 m 0 0 0 0 0 >>374 2.970 55.112 7.155 5 U 526.24 0.00E+00 m 0 0 0 0 0 >>375 4.701 55.259 2.615 5 U 5258.82 0.00E+00 m 0 0 0 0 0 >>376 4.193 55.934 1.616 5 U 15261.76 0.00E+00 m 0 0 0 0 0 >>377 4.230 56.563 8.894 5 U 3984.79 0.00E+00 m 0 0 0 0 0 >>378 4.180 57.210 2.527 5 U 9246.44 0.00E+00 m 0 0 0 0 0 >>379 2.819 57.241 0.387 5 U 4554.20 0.00E+00 m 0 0 0 0 0 >>380 4.389 57.396 3.011 5 U 2639.17 0.00E+00 m 0 0 0 0 0 >>381 4.531 57.455 3.049 5 U 9827.58 0.00E+00 m 0 0 0 0 0 >>382 4.036 57.647 1.115 5 U 1391.40 0.00E+00 m 0 0 0 0 0 >>383 4.038 57.752 7.135 5 U 2647.35 0.00E+00 m 0 0 0 0 0 >>384 4.366 57.853 2.100 5 U 8714.24 0.00E+00 m 0 0 0 0 0 >>385 4.535 57.873 8.014 5 U 1948.38 0.00E+00 m 0 0 0 0 0 >>386 4.705 57.967 3.929 5 U 4109.77 0.00E+00 m 0 0 0 0 0 >>387 4.704 57.984 8.584 5 U 1530.47 0.00E+00 m 0 0 0 0 0 >>388 4.167 58.002 0.840 5 U 5305.17 0.00E+00 m 0 0 0 0 0 >>389 4.164 58.025 0.754 5 U 2405.35 0.00E+00 m 0 0 0 0 0 >>390 4.161 58.124 7.811 5 U 2924.52 0.00E+00 m 0 0 0 0 0 >>391 4.167 58.133 1.777 5 U 12473.27 0.00E+00 m 0 0 0 0 0 >>392 3.161 58.191 1.182 5 U 1693.95 0.00E+00 m 0 0 0 0 0 >>393 3.161 58.195 1.765 5 U 2665.93 0.00E+00 m 0 0 0 0 0 >>394 4.653 58.196 6.222 5 U 4317.98 0.00E+00 m 0 0 0 0 0 >>395 3.161 58.214 -1.242 5 U 1271.69 0.00E+00 m 0 0 0 0 0 >>396 4.653 58.214 7.330 5 U 1627.54 0.00E+00 m 0 0 0 0 0 >>397 3.919 58.536 2.088 5 U 4478.23 0.00E+00 m 0 0 0 0 0 >>398 4.242 59.131 1.913 5 U 10054.97 0.00E+00 m 0 0 0 0 0 >>399 4.208 59.235 8.801 5 U 2921.24 0.00E+00 m 0 0 0 0 0 >>400 4.047 59.292 2.181 5 U 20194.01 0.00E+00 m 0 0 0 0 0 >>401 4.049 59.333 0.932 5 U 6512.29 0.00E+00 m 0 0 0 0 0 >>402 4.253 59.812 8.484 5 U 5623.27 0.00E+00 m 0 0 0 0 0 >>403 4.254 59.923 0.795 5 U 6709.90 0.00E+00 m 0 0 0 0 0 >>404 3.935 59.964 0.937 5 U 2461.46 0.00E+00 m 0 0 0 0 0 >>405 3.937 60.007 7.221 5 U 1237.17 0.00E+00 m 0 0 0 0 0 >>406 3.936 60.051 8.498 5 U 1295.95 0.00E+00 m 0 0 0 0 0 >>407 4.148 60.156 3.165 5 U 3710.36 0.00E+00 m 0 0 0 0 0 >>408 4.273 60.464 2.060 5 U 8310.04 0.00E+00 m 0 0 0 0 0 >>409 4.238 60.696 3.800 5 U 4835.74 0.00E+00 m 0 0 0 0 0 >>410 3.735 60.812 2.118 5 U 3678.20 0.00E+00 m 0 0 0 0 0 >>411 3.784 60.909 2.674 5 U 1325.33 0.00E+00 m 0 0 0 0 0 >>412 4.403 60.916 4.725 5 U 3654.23 0.00E+00 m 0 0 0 0 0 >>413 3.784 60.920 0.152 5 U 1999.29 0.00E+00 m 0 0 0 0 0 >>414 4.403 60.955 1.341 5 U 4437.87 0.00E+00 m 0 0 0 0 0 >>415 3.783 60.959 0.405 5 U 1044.41 0.00E+00 m 0 0 0 0 0 >>416 3.783 60.971 6.796 5 U 1626.81 0.00E+00 m 0 0 0 0 0 >>417 4.403 60.998 9.224 5 U 1178.04 0.00E+00 m 0 0 0 0 0 >>418 4.265 61.020 3.183 5 U 6723.61 0.00E+00 m 0 0 0 0 0 >>419 3.987 61.430 1.474 5 U 1268.08 0.00E+00 m 0 0 0 0 0 >>420 3.988 61.562 7.351 5 U 2388.42 0.00E+00 m 0 0 0 0 0 >>421 3.989 61.579 8.343 5 U 2720.89 0.00E+00 m 0 0 0 0 0 >>422 4.049 61.685 0.765 5 U 3426.43 0.00E+00 m 0 0 0 0 0 >>423 4.048 61.719 8.494 5 U 6590.13 0.00E+00 m 0 0 0 0 0 >>424 4.391 61.751 8.005 5 U 4542.65 0.00E+00 m 0 0 0 0 0 >>425 4.391 61.772 1.700 5 U 2844.83 0.00E+00 m 0 0 0 0 0 >>426 4.046 61.965 8.048 5 U 1093.12 0.00E+00 m 0 0 0 0 0 >>427 3.512 62.172 -0.021 5 U 1112.77 0.00E+00 m 0 0 0 0 0 >>428 3.512 62.175 0.522 5 U 2169.34 0.00E+00 m 0 0 0 0 0 >>429 3.512 62.176 7.352 5 U 3929.13 0.00E+00 m 0 0 0 0 0 >>430 3.988 62.261 2.645 5 U 843.66 0.00E+00 m 0 0 0 0 0 >>431 3.988 62.431 8.355 5 U 1998.13 0.00E+00 m 0 0 0 0 0 >>432 3.696 62.507 3.078 5 U 1837.55 0.00E+00 m 0 0 0 0 0 >>433 3.695 62.531 6.892 5 U 1115.78 0.00E+00 m 0 0 0 0 0 >>434 3.696 62.537 0.376 5 U 1259.09 0.00E+00 m 0 0 0 0 0 >>435 3.696 62.538 8.005 5 U 1622.54 0.00E+00 m 0 0 0 0 0 >>436 3.696 62.538 -0.506 5 U 2374.98 0.00E+00 m 0 0 0 0 0 >>437 3.761 64.171 2.972 5 U 4900.89 0.00E+00 m 0 0 0 0 0 >>438 3.921 64.651 7.817 5 U 1209.45 0.00E+00 m 0 0 0 0 0 >>439 4.725 71.051 1.338 5 U 4264.13 0.00E+00 m 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-aliphatic . . 10403 Hz . . . 4.82 . . 34459 2 >> 2 . . C 13 C-aliphatic . . 14085 Hz . . . 42.78 . . 34459 2 >> 3 . . H 1 H . . 10403 Hz . . . 4.82 . . 34459 2 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_3 _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-aromatic 2 C C-aromatic 3 H H stop_ _Sample_label $sample_2 _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 34459 >> _Spectral_peak_list.ID 3 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 2 >> _Spectral_peak_list.Sample_label $sample_2 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Chem_shift_reference_ID . >> _Spectral_peak_list.Chem_shift_reference_label . >> _Spectral_peak_list.Experiment_ID 14 >> _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 proton1 >>#INAME 2 hetero1 >>#INAME 3 proton2 >>1 7.998 137.413 0.750 5 U 3669.268 0.00E+00 m 0 0 0 0 0 >>2 7.998 137.453 0.990 5 U 746.170 0.00E+00 m 0 0 0 0 0 >>3 7.998 137.420 1.426 5 U 716.271 0.00E+00 m 0 0 0 0 0 >>4 7.998 137.446 1.584 5 U 814.159 0.00E+00 m 0 0 0 0 0 >>5 7.998 137.401 4.051 5 U 1074.789 0.00E+00 m 0 0 0 0 0 >>6 7.998 137.507 7.337 5 U 2269.762 0.00E+00 m 0 0 0 0 0 >>7 6.216 121.475 7.536 5 U 1065.613 0.00E+00 m 0 0 0 0 0 >>8 6.212 121.469 7.423 5 U 778.936 0.00E+00 m 0 0 0 0 0 >>9 6.214 121.444 4.414 5 U 387.194 0.00E+00 m 0 0 0 0 0 >>10 6.212 121.504 4.053 5 U 1417.918 0.00E+00 m 0 0 0 0 0 >>11 6.212 121.512 3.025 5 U 1711.682 0.00E+00 m 0 0 0 0 0 >>12 6.214 121.497 1.580 5 U 2295.924 0.00E+00 m 0 0 0 0 0 >>13 6.213 121.459 0.751 5 U 1762.983 0.00E+00 m 0 0 0 0 0 >>14 6.940 120.590 3.378 5 U 1227.663 0.00E+00 m 0 0 0 0 0 >>15 6.940 120.613 3.117 5 U 2608.887 0.00E+00 m 0 0 0 0 0 >>16 6.940 120.599 2.955 5 U 2328.541 0.00E+00 m 0 0 0 0 0 >>17 6.939 120.576 2.795 5 U 2081.603 0.00E+00 m 0 0 0 0 0 >>18 6.943 120.605 2.627 5 U 909.699 0.00E+00 m 0 0 0 0 0 >>19 6.939 120.597 2.240 5 U 1628.904 0.00E+00 m 0 0 0 0 0 >>20 6.940 120.601 8.744 5 U 533.676 0.00E+00 m 0 0 0 0 0 >>21 6.939 120.541 8.236 5 U 939.602 0.00E+00 m 0 0 0 0 0 >>22 6.940 120.631 4.689 5 U 682.903 0.00E+00 m 0 0 0 0 0 >>23 7.155 129.212 10.301 5 U 12011.421 0.00E+00 m 0 0 0 0 0 >>24 7.154 129.223 8.932 5 U 2218.378 0.00E+00 m 0 0 0 0 0 >>25 7.155 129.244 8.425 5 U 1784.804 0.00E+00 m 0 0 0 0 0 >>26 7.155 129.225 8.027 5 U 3025.982 0.00E+00 m 0 0 0 0 0 >>27 7.155 129.226 6.911 5 U 9302.839 0.00E+00 m 0 0 0 0 0 >>28 7.151 129.216 3.708 5 U 1704.804 0.00E+00 m 0 0 0 0 0 >>29 7.155 129.216 3.452 5 U 14104.855 0.00E+00 m 0 0 0 0 0 >>30 7.155 129.226 2.134 5 U 1647.653 0.00E+00 m 0 0 0 0 0 >>31 7.153 129.268 0.865 5 U 1011.477 0.00E+00 m 0 0 0 0 0 >>32 7.155 129.225 0.758 5 U 6870.342 0.00E+00 m 0 0 0 0 0 >>33 7.154 129.253 -0.496 5 U 1794.028 0.00E+00 m 0 0 0 0 0 >>34 7.154 129.282 -1.231 5 U 495.248 0.00E+00 m 0 0 0 0 0 >>35 7.751 123.727 9.318 5 U 173.816 0.00E+00 m 0 0 0 0 0 >>36 7.751 123.756 7.095 5 U 10215.662 0.00E+00 m 0 0 0 0 0 >>37 7.752 123.789 6.930 5 U 642.063 0.00E+00 m 0 0 0 0 0 >>38 7.753 123.751 6.814 5 U 1583.923 0.00E+00 m 0 0 0 0 0 >>39 7.751 123.766 6.682 5 U 8663.110 0.00E+00 m 0 0 0 0 0 >>40 7.750 123.761 6.147 5 U 3193.638 0.00E+00 m 0 0 0 0 0 >>41 7.752 123.759 3.460 5 U 4189.355 0.00E+00 m 0 0 0 0 0 >>42 7.757 123.815 1.024 5 U 779.170 0.00E+00 m 0 0 0 0 0 >>43 7.753 123.725 -0.500 5 U 1153.795 0.00E+00 m 0 0 0 0 0 >>44 7.752 123.748 -1.240 5 U 1328.358 0.00E+00 m 0 0 0 0 0 >>45 6.682 119.489 7.433 5 U 4570.349 0.00E+00 m 0 0 0 0 0 >>46 6.682 119.440 7.315 5 U 4236.001 0.00E+00 m 0 0 0 0 0 >>47 6.674 119.536 4.169 5 U 1979.696 0.00E+00 m 0 0 0 0 0 >>48 6.683 119.467 0.980 5 U 2493.738 0.00E+00 m 0 0 0 0 0 >>49 6.678 119.475 -1.244 5 U 764.622 0.00E+00 m 0 0 0 0 0 >>50 6.922 114.100 10.305 5 U 4999.951 0.00E+00 m 0 0 0 0 0 >>51 6.923 114.100 7.313 5 U 10439.304 0.00E+00 m 0 0 0 0 0 >>52 6.921 114.100 6.651 5 U 16904.815 0.00E+00 m 0 0 0 0 0 >>53 6.921 114.100 6.243 5 U 8518.355 0.00E+00 m 0 0 0 0 0 >>54 6.921 114.100 0.382 5 U 6082.170 0.00E+00 m 0 0 0 0 0 >>55 6.537 132.996 8.701 5 U 2277.276 0.00E+00 m 0 0 0 0 0 >>56 6.534 132.971 7.657 5 U 4360.566 0.00E+00 m 0 0 0 0 0 >>57 6.533 132.986 6.361 5 U 2317.066 0.00E+00 m 0 0 0 0 0 >>58 6.536 132.991 6.206 5 U 1723.463 0.00E+00 m 0 0 0 0 0 >>59 6.536 133.002 2.910 5 U 11487.775 0.00E+00 m 0 0 0 0 0 >>60 6.532 133.055 1.921 5 U 1182.673 0.00E+00 m 0 0 0 0 0 >>61 6.971 118.695 6.361 5 U 1437.468 0.00E+00 m 0 0 0 0 0 >>62 6.971 118.695 6.206 5 U 1829.900 0.00E+00 m 0 0 0 0 0 >>63 6.970 118.715 6.545 5 U 24131.006 0.00E+00 m 0 0 0 0 0 >>64 6.971 118.694 1.363 5 U 3505.517 0.00E+00 m 0 0 0 0 0 >>65 7.400 134.021 7.007 5 U 35179.621 0.00E+00 m 0 0 0 0 0 >>66 7.400 134.045 6.538 5 U 1583.243 0.00E+00 m 0 0 0 0 0 >>67 7.400 134.010 4.680 5 U 1942.801 0.00E+00 m 0 0 0 0 0 >>68 7.400 134.024 4.221 5 U 7311.526 0.00E+00 m 0 0 0 0 0 >>69 7.400 134.027 3.300 5 U 13527.115 0.00E+00 m 0 0 0 0 0 >>70 7.401 134.021 3.170 5 U 12203.844 0.00E+00 m 0 0 0 0 0 >>71 7.401 134.028 2.264 5 U 2383.380 0.00E+00 m 0 0 0 0 0 >>72 7.005 118.529 4.221 5 U 16817.396 0.00E+00 m 0 0 0 0 0 >>73 7.009 118.512 3.170 5 U 912.761 0.00E+00 m 0 0 0 0 0 >>74 7.007 118.556 2.985 5 U 4266.456 0.00E+00 m 0 0 0 0 0 >>75 7.005 118.519 2.264 5 U 5245.002 0.00E+00 m 0 0 0 0 0 >>76 7.004 133.709 8.426 5 U 2943.625 0.00E+00 m 0 0 0 0 0 >>77 7.005 133.707 8.330 5 U 3082.802 0.00E+00 m 0 0 0 0 0 >>78 7.003 133.723 7.420 5 U 2950.234 0.00E+00 m 0 0 0 0 0 >>79 7.006 133.698 6.143 5 U 1286.507 0.00E+00 m 0 0 0 0 0 >>80 7.004 133.692 3.508 5 U 2438.283 0.00E+00 m 0 0 0 0 0 >>81 7.005 133.690 3.385 5 U 10811.720 0.00E+00 m 0 0 0 0 0 >>82 7.006 133.685 2.923 5 U 1824.584 0.00E+00 m 0 0 0 0 0 >>83 7.006 133.669 1.461 5 U 1459.562 0.00E+00 m 0 0 0 0 0 >>84 7.002 133.712 1.133 5 U 939.090 0.00E+00 m 0 0 0 0 0 >>85 7.006 133.652 -0.010 5 U 1258.088 0.00E+00 m 0 0 0 0 0 >>86 7.005 133.709 -0.230 5 U 2310.593 0.00E+00 m 0 0 0 0 0 >>87 6.669 117.782 7.430 5 U 4973.923 0.00E+00 m 0 0 0 0 0 >>88 6.667 117.808 7.002 5 U 30341.740 0.00E+00 m 0 0 0 0 0 >>89 6.664 117.877 6.145 5 U 1954.597 0.00E+00 m 0 0 0 0 0 >>90 6.666 117.792 3.548 5 U 1757.424 0.00E+00 m 0 0 0 0 0 >>91 6.666 117.802 2.904 5 U 3746.451 0.00E+00 m 0 0 0 0 0 >>92 6.672 117.733 1.081 5 U 2439.961 0.00E+00 m 0 0 0 0 0 >>93 6.667 117.819 0.942 5 U 8141.026 0.00E+00 m 0 0 0 0 0 >>94 6.664 117.850 0.530 5 U 1226.364 0.00E+00 m 0 0 0 0 0 >>95 6.668 117.783 -0.221 5 U 1826.346 0.00E+00 m 0 0 0 0 0 >>96 7.252 133.497 8.916 5 U 410.569 0.00E+00 m 0 0 0 0 0 >>97 7.251 133.458 4.280 5 U 4977.329 0.00E+00 m 0 0 0 0 0 >>98 7.250 133.459 3.177 5 U 17405.989 0.00E+00 m 0 0 0 0 0 >>99 7.250 133.435 2.462 5 U 1647.357 0.00E+00 m 0 0 0 0 0 >>100 7.250 133.451 1.745 5 U 5031.624 0.00E+00 m 0 0 0 0 0 >>101 7.249 133.475 1.260 5 U 782.325 0.00E+00 m 0 0 0 0 0 >>102 7.251 133.397 0.900 5 U 1318.271 0.00E+00 m 0 0 0 0 0 >>103 6.922 118.572 7.250 5 U 41705.615 0.00E+00 m 0 0 0 0 0 >>104 6.924 118.583 2.463 5 U 2897.997 0.00E+00 m 0 0 0 0 0 >>105 6.924 118.595 2.162 5 U 3299.848 0.00E+00 m 0 0 0 0 0 >>106 6.923 118.581 1.749 5 U 5628.997 0.00E+00 m 0 0 0 0 0 >>107 6.925 118.593 1.269 5 U 1107.482 0.00E+00 m 0 0 0 0 0 >>108 6.921 118.603 0.902 5 U 2070.932 0.00E+00 m 0 0 0 0 0 >>109 6.234 129.795 7.597 5 U 1384.164429 0.00E+00 m 0 0 0 0 0 >>110 6.232 129.788 7.318 5 U 5439.278636 0.00E+00 m 0 0 0 0 0 >>111 6.233 129.824 6.633 5 U 726.0563121 0.00E+00 m 0 0 0 0 0 >>112 6.234 129.766 4.232 5 U 1111.275258 0.00E+00 m 0 0 0 0 0 >>113 6.231 129.772 3.111 5 U 10881.35699 0.00E+00 m 0 0 0 0 0 >>114 6.232 129.772 2.982 5 U 8247.430779 0.00E+00 m 0 0 0 0 0 >>115 6.229 129.749 1.815 5 U 1653.122846 0.00E+00 m 0 0 0 0 0 >>116 6.232 129.776 1.611 5 U 1924.240651 0.00E+00 m 0 0 0 0 0 >>117 6.231 129.753 -1.235 5 U 4931.252513 0.00E+00 m 0 0 0 0 0 >>118 6.346 130.745 7.598 5 U 2343.879284 0.00E+00 m 0 0 0 0 0 >>119 6.348 130.763 7.317 5 U 2957.527854 0.00E+00 m 0 0 0 0 0 >>120 6.347 130.720 6.922 5 U 2619.061279 0.00E+00 m 0 0 0 0 0 >>121 6.347 130.758 6.221 5 U 75902.89418 0.00E+00 m 0 0 0 0 0 >>122 6.348 130.775 4.236 5 U 3575.979892 0.00E+00 m 0 0 0 0 0 >>123 6.348 130.775 3.748 5 U 2791.285844 0.00E+00 m 0 0 0 0 0 >>124 6.346 130.776 3.102 5 U 2215.825861 0.00E+00 m 0 0 0 0 0 >>125 6.348 130.760 2.978 5 U 3709.253762 0.00E+00 m 0 0 0 0 0 >>126 6.349 130.775 1.808 5 U 2962.935014 0.00E+00 m 0 0 0 0 0 >>127 6.347 130.765 1.607 5 U 4173.254672 0.00E+00 m 0 0 0 0 0 >>128 6.346 130.751 -1.243 5 U 3813.966 0.00E+00 m 0 0 0 0 0 >>129 6.805 131.490 8.400 5 U 2529.378734 0.00E+00 m 0 0 0 0 0 >>130 6.804 131.366 8.149 5 U 535.0266849 0.00E+00 m 0 0 0 0 0 >>131 6.806 131.517 7.385 5 U 2696.01584 0.00E+00 m 0 0 0 0 0 >>132 6.804 131.500 6.148 5 U 2303.451718 0.00E+00 m 0 0 0 0 0 >>133 6.809 131.409 1.121 5 U 6302.331543 0.00E+00 m 0 0 0 0 0 >>134 6.808 131.432 0.950 5 U 1718.166576 0.00E+00 m 0 0 0 0 0 >>135 6.808 131.421 0.534 5 U 4208.622113 0.00E+00 m 0 0 0 0 0 >>136 6.809 131.412 0.162 5 U 4470.19761 0.00E+00 m 0 0 0 0 0 >>137 6.807 131.449 -0.009 5 U 713.9009812 0.00E+00 m 0 0 0 0 0 >>138 6.805 131.491 -0.211 5 U 2809.327788 0.00E+00 m 0 0 0 0 0 >>139 6.809 131.402 -0.500 5 U 6509.644991 0.00E+00 m 0 0 0 0 0 >>140 7.093 131.687 7.388 5 U 4451.531428 0.00E+00 m 0 0 0 0 0 >>141 7.093 131.685 7.254 5 U 11371.13148 0.00E+00 m 0 0 0 0 0 >>142 7.093 131.691 6.814 5 U 27949.91122 0.00E+00 m 0 0 0 0 0 >>143 7.094 131.706 6.660 5 U 2822.633501 0.00E+00 m 0 0 0 0 0 >>144 7.093 131.698 6.145 5 U 15041.06445 0.00E+00 m 0 0 0 0 0 >>145 7.092 131.697 1.080 5 U 6463.832786 0.00E+00 m 0 0 0 0 0 >>146 7.091 131.666 -0.210 5 U 1895.099709 0.00E+00 m 0 0 0 0 0 >>147 7.091 131.658 -0.501 5 U 2412.309 0.00E+00 m 0 0 0 0 0 >>148 6.901 132.119 8.424 5 U 1046.83066 0.00E+00 m 0 0 0 0 0 >>149 6.903 132.128 8.109 5 U 4142.890481 0.00E+00 m 0 0 0 0 0 >>150 6.904 132.112 7.163 5 U 33302.03929 0.00E+00 m 0 0 0 0 0 >>151 6.903 132.106 3.772 5 U 4572.143196 0.00E+00 m 0 0 0 0 0 >>152 6.904 132.117 3.082 5 U 10764.71953 0.00E+00 m 0 0 0 0 0 >>153 6.904 132.126 2.131 5 U 876.8368889 0.00E+00 m 0 0 0 0 0 >>154 6.905 132.121 1.953 5 U 1416.592587 0.00E+00 m 0 0 0 0 0 >>155 6.903 132.125 1.422 5 U 937.1066823 0.00E+00 m 0 0 0 0 0 >>156 6.902 132.125 1.008 5 U 2081.693941 0.00E+00 m 0 0 0 0 0 >>157 6.905 132.107 0.670 5 U 1242.708812 0.00E+00 m 0 0 0 0 0 >>158 6.904 132.131 0.416 5 U 546.2379007 0.00E+00 m 0 0 0 0 0 >>159 6.904 132.105 0.165 5 U 1051.537817 0.00E+00 m 0 0 0 0 0 >>160 6.904 132.109 -0.500 5 U 8383.452292 0.00E+00 m 0 0 0 0 0 >>161 7.167 130.752 5.386 5 U 2586.668535 0.00E+00 m 0 0 0 0 0 >>162 7.155 129.216 3.422 5 U 38097.17685 0.00E+00 m 0 0 0 0 0 >>163 7.154 129.221 3.083 5 U 37511.69656 0.00E+00 m 0 0 0 0 0 >>164 7.168 130.802 0.975 5 U 2419.556496 0.00E+00 m 0 0 0 0 0 >>165 7.169 130.764 0.670 5 U 8955.684593 0.00E+00 m 0 0 0 0 0 >>166 7.168 130.755 0.379 5 U 2185.312999 0.00E+00 m 0 0 0 0 0 >>167 7.167 130.730 -0.500 5 U 1111.583502 0.00E+00 m 0 0 0 0 0 >>168 7.487 131.870 8.100 5 U 1748.991 0.00E+00 m 0 0 0 0 0 >>169 7.489 131.880 7.387 5 U 80964.085 0.00E+00 m 0 0 0 0 0 >>170 7.489 131.872 4.532 5 U 1535.196 0.00E+00 m 0 0 0 0 0 >>171 7.488 131.900 2.985 5 U 2060.588 0.00E+00 m 0 0 0 0 0 >>172 7.489 131.884 2.710 5 U 9101.594 0.00E+00 m 0 0 0 0 0 >>173 7.489 131.871 2.257 5 U 6227.096 0.00E+00 m 0 0 0 0 0 >>174 7.484 131.869 1.713 5 U 4199.542 0.00E+00 m 0 0 0 0 0 >>175 7.490 131.840 1.427 5 U 912.422 0.00E+00 m 0 0 0 0 0 >>176 7.489 131.890 0.827 5 U 2609.205 0.00E+00 m 0 0 0 0 0 >>177 7.489 131.867 0.427 5 U 6606.525 0.00E+00 m 0 0 0 0 0 >>178 7.488 131.877 -0.500 5 U 873.265 0.00E+00 m 0 0 0 0 0 >>179 7.386 131.442 4.056 5 U 3504.123 0.00E+00 m 0 0 0 0 0 >>180 7.384 131.396 2.257 5 U 7904.723 0.00E+00 m 0 0 0 0 0 >>181 7.384 131.431 0.427 5 U 3102.396 0.00E+00 m 0 0 0 0 0 >>182 7.591 132.751 7.324 5 U 20938.922 0.00E+00 m 0 0 0 0 0 >>183 7.591 132.761 6.934 5 U 2553.990 0.00E+00 m 0 0 0 0 0 >>184 7.591 132.756 6.659 5 U 2490.436 0.00E+00 m 0 0 0 0 0 >>185 7.591 132.747 4.165 5 U 3210.944 0.00E+00 m 0 0 0 0 0 >>186 7.591 132.759 2.826 5 U 2815.143 0.00E+00 m 0 0 0 0 0 >>187 7.591 132.771 0.381 5 U 1559.052 0.00E+00 m 0 0 0 0 0 >>188 7.592 132.725 0.001 5 U 305.532 0.00E+00 m 0 0 0 0 0 >>189 7.436 132.271 9.315 5 U 3355.879 0.00E+00 m 0 0 0 0 0 >>190 7.437 132.266 7.739 5 U 6296.158 0.00E+00 m 0 0 0 0 0 >>191 7.436 132.266 6.666 5 U 9536.867 0.00E+00 m 0 0 0 0 0 >>192 7.437 132.246 6.160 5 U 3334.544 0.00E+00 m 0 0 0 0 0 >>193 7.437 132.275 3.410 5 U 6919.768 0.00E+00 m 0 0 0 0 0 >>194 7.436 132.263 3.018 5 U 2403.748 0.00E+00 m 0 0 0 0 0 >>195 7.437 132.267 2.870 5 U 8660.517 0.00E+00 m 0 0 0 0 0 >>196 7.436 132.260 0.940 5 U 8085.361 0.00E+00 m 0 0 0 0 0 >>197 7.437 132.235 0.770 5 U 4823.323 0.00E+00 m 0 0 0 0 0 >>198 7.436 132.284 -1.240 5 U 3257.150 0.00E+00 m 0 0 0 0 0 >>199 7.395 130.886 7.963 5 U 2654.445514 0.00E+00 m 0 0 0 0 0 >>200 7.397 130.889 3.263 5 U 10240.53524 0.00E+00 m 0 0 0 0 0 >>201 7.397 130.901 1.641 5 U 4733.314783 0.00E+00 m 0 0 0 0 0 >>202 7.395 130.924 1.060 5 U 1990.781896 0.00E+00 m 0 0 0 0 0 >>203 7.396 130.905 0.930 5 U 1194.194659 0.00E+00 m 0 0 0 0 0 >>204 7.321 131.397 6.666 5 U 4763.129217 0.00E+00 m 0 0 0 0 0 >>205 7.320 131.331 6.160 5 U 3107.816661 0.00E+00 m 0 0 0 0 0 >>206 7.320 131.327 1.950 5 U 29161.15945 0.00E+00 m 0 0 0 0 0 >>207 7.328 131.308 1.635 5 U 6391.591575 0.00E+00 m 0 0 0 0 0 >>208 7.324 131.289 1.444 5 U 6163.456033 0.00E+00 m 0 0 0 0 0 >>209 7.329 131.140 1.071 5 U 11700.40838 0.00E+00 m 0 0 0 0 0 >>210 7.325 131.406 0.940 5 U 18802.5324 0.00E+00 m 0 0 0 0 0 >>211 7.323 131.467 0.770 5 U 11253.37913 0.00E+00 m 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-aromatic . . 10403 Hz . . . 4.82 . . 34459 3 >> 2 . . C 13 C-aromatic . . 6037 Hz . . . 128.88 . . 34459 3 >> 3 . . H 1 H . . 10403 Hz . . . 4.82 . . 34459 3 >> >> stop_ >> >>save_ >> ; save_