data_34261 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the LptA-Thanatin complex ; _BMRB_accession_number 34261 _BMRB_flat_file_name bmr34261.str _Entry_type original _Submission_date 2018-04-22 _Accession_date 2018-04-22 _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 Moehle K. . . 2 Zerbe O. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 spectral_peak_list 11 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 686 "13C chemical shifts" 502 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-13 update BMRB 'update entry citation' 2018-11-19 original author 'original release' stop_ _Original_release_date 2018-04-30 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Thanatin Targets the Inter-Membrane Protein Bridge Required for Lipopolysaccharide Transport in Escherichia coli ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30443594 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vetterli Stefan U. . 2 Zerbe Katja . . 3 Muller Maik . . 4 Urfer Matthias . . 5 Mondal Milon . . 6 Wang Shuang-Yan Y. . 7 Moehle Kerstin . . 8 Zerbe Oliver . . 9 Vitale Alessandra . . 10 Pessi Gabriella . . 11 Eberl Leo . . 12 Wollscheid Bernd . . 13 Robinson John A. . stop_ _Journal_abbreviation 'Sci. Adv.' _Journal_name_full 'Science advances' _Journal_volume 4 _Journal_issue 11 _Journal_ISSN 2375-2548 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first eaau2634 _Page_last eaau2634 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Lipopolysaccharide export system protein LptA, Thanatin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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 12769.169 _Mol_thiol_state 'not present' _Details ; The sequence does not contain the signaling sequence (residues 1-27 from UNIPROT entry P0ADV1). The first residue is numbered 28. The expressed construct is 28-159 followed by the linker SGRVE and a hexa-His tag. Deposited are coordinates for the strucured part containg residues 28-144. ; ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; VTGDTDQPIHIESDQQSLDM QGNVVTFTGNVIVTQGTIKI NADKVVVTRPGGEQGKEVID GYGKPATFYQMQDNGKPVEG HASQMHYELAKDFVVLTGNA YLQQVDSNIKGDKITYL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 28 VAL 2 29 THR 3 30 GLY 4 31 ASP 5 32 THR 6 33 ASP 7 34 GLN 8 35 PRO 9 36 ILE 10 37 HIS 11 38 ILE 12 39 GLU 13 40 SER 14 41 ASP 15 42 GLN 16 43 GLN 17 44 SER 18 45 LEU 19 46 ASP 20 47 MET 21 48 GLN 22 49 GLY 23 50 ASN 24 51 VAL 25 52 VAL 26 53 THR 27 54 PHE 28 55 THR 29 56 GLY 30 57 ASN 31 58 VAL 32 59 ILE 33 60 VAL 34 61 THR 35 62 GLN 36 63 GLY 37 64 THR 38 65 ILE 39 66 LYS 40 67 ILE 41 68 ASN 42 69 ALA 43 70 ASP 44 71 LYS 45 72 VAL 46 73 VAL 47 74 VAL 48 75 THR 49 76 ARG 50 77 PRO 51 78 GLY 52 79 GLY 53 80 GLU 54 81 GLN 55 82 GLY 56 83 LYS 57 84 GLU 58 85 VAL 59 86 ILE 60 87 ASP 61 88 GLY 62 89 TYR 63 90 GLY 64 91 LYS 65 92 PRO 66 93 ALA 67 94 THR 68 95 PHE 69 96 TYR 70 97 GLN 71 98 MET 72 99 GLN 73 100 ASP 74 101 ASN 75 102 GLY 76 103 LYS 77 104 PRO 78 105 VAL 79 106 GLU 80 107 GLY 81 108 HIS 82 109 ALA 83 110 SER 84 111 GLN 85 112 MET 86 113 HIS 87 114 TYR 88 115 GLU 89 116 LEU 90 117 ALA 91 118 LYS 92 119 ASP 93 120 PHE 94 121 VAL 95 122 VAL 96 123 LEU 97 124 THR 98 125 GLY 99 126 ASN 100 127 ALA 101 128 TYR 102 129 LEU 103 130 GLN 104 131 GLN 105 132 VAL 106 133 ASP 107 134 SER 108 135 ASN 109 136 ILE 110 137 LYS 111 138 GLY 112 139 ASP 113 140 LYS 114 141 ILE 115 142 THR 116 143 TYR 117 144 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 2441.984 _Mol_thiol_state 'all disulfide bound' _Details ; Disulfide bond formed . In the PDB file the first residue of Thanatin is numbered 201. ; _Residue_count 21 _Mol_residue_sequence ; GSKKPVPIIYCNRRTGKCQR M ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 201 GLY 2 202 SER 3 203 LYS 4 204 LYS 5 205 PRO 6 206 VAL 7 207 PRO 8 208 ILE 9 209 ILE 10 210 TYR 11 211 CYS 12 212 ASN 13 213 ARG 14 214 ARG 15 215 THR 16 216 GLY 17 217 LYS 18 218 CYS 19 219 GLN 20 220 ARG 21 221 MET 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 _ATCC_number _Gene_mnemonic $entity_1 'E. coli' 83333 Bacteria . Escherichia coli 25922 'lptA, yhbN, b3200, JW3167' $entity_2 'Spined soldier bug' 29025 Eukaryota Metazoa Podisus maculiventris . . 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' . . . . . $entity_2 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . $entity_2 . mM . 'sodium chloride' 150 mM 'natural abundance' CHAPS 20 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . $entity_2 . mM . 'sodium chloride' 150 mM 'natural abundance' CHAPS 20 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . $entity_2 . mM . 'sodium chloride' 150 mM 'natural abundance' CHAPS 20 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . $entity_2 . mM . 'sodium chloride' 150 mM 'natural abundance' CHAPS 20 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version 1.48 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.98 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name XPLOR-NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Bruenger' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance-Neo _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance-Neo _Field_strength 700 _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_2 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 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_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_13C,15N_filtered,_13C_edited_(aliph)_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,15N filtered, 13C edited (aliph) NOESY' _Sample_label $sample_4 save_ save_3D_HNCO_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_4 save_ save_13C,15N_filtered,_13C_edited_(aliph.)_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,15N filtered, 13C edited (aliph.) NOESY' _Sample_label $sample_2 save_ save_3D_13C,15N-filtered,_15N_edited_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N-filtered, 15N edited NOESY' _Sample_label $sample_4 save_ save_3D_13C,15N-filtered,_15N_edited_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N-filtered, 15N edited NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_HBHA(CO)NH_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_4 save_ save_3D_HNCACB_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_4 save_ save_3D_CBCA(CO)NH_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_4 save_ save_HBCBCGCDHE_26 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHE _Sample_label $sample_2 save_ save_HBCBCGCDCEHE_27 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDCEHE _Sample_label $sample_2 save_ save_13C,15N_filtered,_13C_edited_(aro.)_NOESY_28 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,15N filtered, 13C edited (aro.) NOESY' _Sample_label $sample_2 save_ save_13C,15N_filtered,_13C_edited_(arom.)_NOESY_29 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,15N filtered, 13C edited (arom.) NOESY' _Sample_label $sample_4 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' 1.15 . M pH 7.5 0.2 pH pressure 1 . bar temperature 308 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'referencing to water' 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 water C 13 protons ppm 4.65 internal indirect . . . 0.25144954 water H 1 protons ppm 4.65 internal direct . . . 1 water N 15 protons ppm 4.65 internal indirect . . . 0.10132900 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 1H-15N NOESY' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '13C,15N filtered, 13C edited (aliph) NOESY' '13C,15N filtered, 13C edited (aliph.) NOESY' '3D 13C,15N-filtered, 15N edited NOESY' HBCBCGCDHE HBCBCGCDCEHE '13C,15N filtered, 13C edited (aro.) NOESY' '13C,15N filtered, 13C edited (arom.) NOESY' stop_ loop_ _Sample_label $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 1 202 2 SER H H 7.959 0.020 . 2 202 2 SER HA H 4.418 0.020 . 3 202 2 SER HB2 H 3.808 0.020 . 4 202 2 SER HB3 H 3.808 0.020 . 5 202 2 SER CA C 58.370 0.300 . 6 202 2 SER CB C 63.949 0.300 . 7 202 2 SER N N 121.203 0.300 . 8 203 3 LYS HA H 4.259 0.020 . 9 203 3 LYS HB2 H 1.734 0.020 . 10 203 3 LYS HB3 H 1.734 0.020 . 11 203 3 LYS HG2 H 1.366 0.020 . 12 203 3 LYS HG3 H 1.366 0.020 . 13 203 3 LYS HD2 H 1.643 0.020 . 14 203 3 LYS HD3 H 1.643 0.020 . 15 203 3 LYS HE2 H 2.949 0.020 . 16 203 3 LYS HE3 H 2.949 0.020 . 17 203 3 LYS CA C 56.529 0.300 . 18 203 3 LYS CB C 33.107 0.300 . 19 203 3 LYS CG C 24.431 0.300 . 20 203 3 LYS CD C 29.126 0.300 . 21 203 3 LYS CE C 42.289 0.300 . 22 204 4 LYS H H 8.357 0.020 . 23 204 4 LYS HA H 4.591 0.020 . 24 204 4 LYS HB2 H 1.688 0.020 . 25 204 4 LYS HB3 H 1.688 0.020 . 26 204 4 LYS HG2 H 1.393 0.020 . 27 204 4 LYS HG3 H 1.393 0.020 . 28 204 4 LYS HD2 H 1.643 0.020 . 29 204 4 LYS HD3 H 1.643 0.020 . 30 204 4 LYS HE2 H 2.949 0.020 . 31 204 4 LYS HE3 H 2.949 0.020 . 32 204 4 LYS CA C 53.979 0.300 . 33 204 4 LYS CB C 32.714 0.300 . 34 204 4 LYS CG C 24.382 0.300 . 35 204 4 LYS CD C 29.034 0.300 . 36 204 4 LYS CE C 42.201 0.300 . 37 204 4 LYS N N 125.700 0.300 . 38 205 5 PRO HA H 4.476 0.020 . 39 205 5 PRO HB2 H 2.117 0.020 . 40 205 5 PRO HB3 H 1.742 0.020 . 41 205 5 PRO HD2 H 3.823 0.020 . 42 205 5 PRO HD3 H 3.504 0.020 . 43 205 5 PRO CA C 62.799 0.300 . 44 205 5 PRO CB C 32.170 0.300 . 45 205 5 PRO CG C 27.516 0.300 . 46 205 5 PRO CD C 50.638 0.300 . 47 206 6 VAL H H 8.142 0.020 . 48 206 6 VAL HA H 4.584 0.020 . 49 206 6 VAL HB H 1.943 0.020 . 50 206 6 VAL HG1 H 0.768 0.020 . 51 206 6 VAL HG2 H 0.788 0.020 . 52 206 6 VAL CA C 58.334 0.300 . 53 206 6 VAL CB C 32.019 0.300 . 54 206 6 VAL CG1 C 21.515 0.300 . 55 206 6 VAL CG2 C 18.481 0.300 . 56 206 6 VAL N N 119.493 0.300 . 57 207 7 PRO HA H 4.312 0.020 . 58 207 7 PRO HB2 H 2.073 0.020 . 59 207 7 PRO HB3 H 1.679 0.020 . 60 207 7 PRO HD2 H 3.892 0.020 . 61 207 7 PRO HD3 H 3.430 0.020 . 62 207 7 PRO CA C 62.350 0.300 . 63 207 7 PRO CB C 32.575 0.300 . 64 207 7 PRO CG C 27.415 0.300 . 65 207 7 PRO CD C 50.673 0.300 . 66 208 8 ILE H H 8.537 0.020 . 67 208 8 ILE HA H 4.604 0.020 . 68 208 8 ILE HB H 1.752 0.020 . 69 208 8 ILE HG12 H 1.626 0.020 . 70 208 8 ILE HG13 H 0.825 0.020 . 71 208 8 ILE HG2 H 0.719 0.020 . 72 208 8 ILE HD1 H 0.660 0.020 . 73 208 8 ILE CA C 60.642 0.300 . 74 208 8 ILE CB C 39.331 0.300 . 75 208 8 ILE CG1 C 27.540 0.300 . 76 208 8 ILE CG2 C 17.419 0.300 . 77 208 8 ILE CD1 C 13.727 0.300 . 78 208 8 ILE N N 121.452 0.300 . 79 209 9 ILE H H 9.249 0.020 . 80 209 9 ILE HA H 4.596 0.020 . 81 209 9 ILE HB H 1.674 0.020 . 82 209 9 ILE HG12 H 1.271 0.020 . 83 209 9 ILE HG13 H 1.009 0.020 . 84 209 9 ILE HG2 H 0.717 0.020 . 85 209 9 ILE HD1 H 0.693 0.020 . 86 209 9 ILE CA C 59.347 0.300 . 87 209 9 ILE CB C 39.993 0.300 . 88 209 9 ILE CG1 C 28.374 0.300 . 89 209 9 ILE CG2 C 18.531 0.300 . 90 209 9 ILE CD1 C 13.379 0.300 . 91 209 9 ILE N N 129.037 0.300 . 92 210 10 TYR H H 9.017 0.020 . 93 210 10 TYR HA H 5.770 0.020 . 94 210 10 TYR HB2 H 2.900 0.020 . 95 210 10 TYR HB3 H 2.493 0.020 . 96 210 10 TYR HD1 H 6.872 0.020 . 97 210 10 TYR HD2 H 6.872 0.020 . 98 210 10 TYR HE1 H 6.571 0.020 . 99 210 10 TYR HE2 H 6.571 0.020 . 100 210 10 TYR CA C 53.711 0.300 . 101 210 10 TYR CB C 42.670 0.300 . 102 210 10 TYR CD1 C 133.927 0.300 . 103 210 10 TYR CE1 C 117.099 0.300 . 104 210 10 TYR N N 123.050 0.300 . 105 211 11 CYS H H 9.004 0.020 . 106 211 11 CYS HA H 5.291 0.020 . 107 211 11 CYS HB2 H 2.772 0.020 . 108 211 11 CYS HB3 H 2.772 0.020 . 109 211 11 CYS CA C 54.795 0.300 . 110 211 11 CYS CB C 48.049 0.300 . 111 211 11 CYS N N 121.419 0.300 . 112 212 12 ASN H H 8.178 0.020 . 113 212 12 ASN HA H 5.058 0.020 . 114 212 12 ASN HB2 H 3.164 0.020 . 115 212 12 ASN HB3 H 2.765 0.020 . 116 212 12 ASN HD21 H 6.851 0.020 . 117 212 12 ASN HD22 H 8.098 0.020 . 118 212 12 ASN CA C 52.804 0.300 . 119 212 12 ASN CB C 40.584 0.300 . 120 212 12 ASN N N 122.734 0.300 . 121 212 12 ASN ND2 N 113.790 0.300 . 122 213 13 ARG H H 8.589 0.020 . 123 213 13 ARG HA H 4.123 0.020 . 124 213 13 ARG HB2 H 1.782 0.020 . 125 213 13 ARG HB3 H 1.782 0.020 . 126 213 13 ARG HG2 H 1.626 0.020 . 127 213 13 ARG HG3 H 1.449 0.020 . 128 213 13 ARG CA C 59.130 0.300 . 129 213 13 ARG CB C 30.953 0.300 . 130 213 13 ARG CG C 28.252 0.300 . 131 213 13 ARG CD C 43.109 0.300 . 132 213 13 ARG N N 125.958 0.300 . 133 214 14 ARG H H 8.195 0.020 . 134 214 14 ARG HA H 4.267 0.020 . 135 214 14 ARG HB2 H 2.192 0.020 . 136 214 14 ARG HB3 H 2.017 0.020 . 137 214 14 ARG HG2 H 1.837 0.020 . 138 214 14 ARG HG3 H 1.682 0.020 . 139 214 14 ARG HD2 H 3.259 0.020 . 140 214 14 ARG HD3 H 3.259 0.020 . 141 214 14 ARG CA C 58.423 0.300 . 142 214 14 ARG CB C 30.025 0.300 . 143 214 14 ARG CG C 27.809 0.300 . 144 214 14 ARG CD C 43.274 0.300 . 145 214 14 ARG N N 117.300 0.300 . 146 215 15 THR H H 8.165 0.020 . 147 215 15 THR HA H 4.365 0.020 . 148 215 15 THR HB H 4.365 0.020 . 149 215 15 THR HG2 H 1.207 0.020 . 150 215 15 THR CA C 61.702 0.300 . 151 215 15 THR CB C 70.488 0.300 . 152 215 15 THR CG2 C 21.154 0.300 . 153 215 15 THR N N 107.103 0.300 . 154 216 16 GLY H H 8.287 0.020 . 155 216 16 GLY HA2 H 4.116 0.020 . 156 216 16 GLY HA3 H 3.762 0.020 . 157 216 16 GLY CA C 45.696 0.300 . 158 216 16 GLY N N 111.160 0.300 . 159 217 17 LYS H H 7.647 0.020 . 160 217 17 LYS HA H 4.381 0.020 . 161 217 17 LYS HB2 H 1.713 0.020 . 162 217 17 LYS HB3 H 1.713 0.020 . 163 217 17 LYS HG2 H 1.388 0.020 . 164 217 17 LYS HG3 H 1.298 0.020 . 165 217 17 LYS HD2 H 1.632 0.020 . 166 217 17 LYS HD3 H 1.632 0.020 . 167 217 17 LYS HE2 H 2.949 0.020 . 168 217 17 LYS HE3 H 2.949 0.020 . 169 217 17 LYS CA C 55.925 0.300 . 170 217 17 LYS CB C 33.595 0.300 . 171 217 17 LYS CG C 24.837 0.300 . 172 217 17 LYS CD C 28.730 0.300 . 173 217 17 LYS CE C 42.276 0.300 . 174 217 17 LYS N N 119.099 0.300 . 175 218 18 CYS HA H 5.730 0.020 . 176 218 18 CYS HB2 H 2.868 0.020 . 177 218 18 CYS HB3 H 2.529 0.020 . 178 218 18 CYS CA C 55.382 0.300 . 179 218 18 CYS CB C 47.798 0.300 . 180 219 19 GLN H H 8.896 0.020 . 181 219 19 GLN HA H 4.442 0.020 . 182 219 19 GLN HB2 H 1.761 0.020 . 183 219 19 GLN HB3 H 1.472 0.020 . 184 219 19 GLN HG2 H 2.028 0.020 . 185 219 19 GLN HG3 H 2.028 0.020 . 186 219 19 GLN HE21 H 6.745 0.020 . 187 219 19 GLN HE22 H 7.388 0.020 . 188 219 19 GLN CA C 54.298 0.300 . 189 219 19 GLN CB C 33.635 0.300 . 190 219 19 GLN CG C 33.631 0.300 . 191 219 19 GLN N N 120.195 0.300 . 192 219 19 GLN NE2 N 111.685 0.300 . 193 220 20 ARG H H 8.375 0.020 . 194 220 20 ARG HA H 4.983 0.020 . 195 220 20 ARG HB2 H 1.797 0.020 . 196 220 20 ARG HB3 H 1.629 0.020 . 197 220 20 ARG HG2 H 1.488 0.020 . 198 220 20 ARG HG3 H 1.488 0.020 . 199 220 20 ARG HD2 H 3.124 0.020 . 200 220 20 ARG HD3 H 3.124 0.020 . 201 220 20 ARG CA C 55.097 0.300 . 202 220 20 ARG CB C 31.582 0.300 . 203 220 20 ARG CG C 27.521 0.300 . 204 220 20 ARG CD C 43.877 0.300 . 205 220 20 ARG N N 121.386 0.300 . 206 221 21 MET H H 9.104 0.020 . 207 221 21 MET HA H 4.405 0.020 . 208 221 21 MET HB2 H 2.052 0.020 . 209 221 21 MET HB3 H 1.637 0.020 . 210 221 21 MET HG2 H 2.597 0.020 . 211 221 21 MET HG3 H 2.536 0.020 . 212 221 21 MET CA C 58.421 0.300 . 213 221 21 MET CB C 34.271 0.300 . 214 221 21 MET CG C 33.608 0.300 . 215 221 21 MET N N 131.010 0.300 . stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '13C,15N filtered, 13C edited (aliph) NOESY' '13C,15N filtered, 13C edited (aliph.) NOESY' '3D 13C,15N-filtered, 15N edited NOESY' HBCBCGCDHE HBCBCGCDCEHE '13C,15N filtered, 13C edited (aro.) NOESY' '13C,15N filtered, 13C edited (arom.) NOESY' stop_ loop_ _Sample_label $sample_2 $sample_4 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 29 2 THR HA H 4.029 0.020 . 2 29 2 THR HB H 4.130 0.020 . 3 29 2 THR HG2 H 1.219 0.020 . 4 29 2 THR CA C 66.444 0.300 . 5 29 2 THR CB C 68.590 0.300 . 6 29 2 THR CG2 C 21.034 0.300 . 7 30 3 GLY HA2 H 4.553 0.020 . 8 30 3 GLY HA3 H 3.841 0.020 . 9 30 3 GLY C C 177.261 0.300 . 10 30 3 GLY CA C 45.160 0.300 . 11 31 4 ASP H H 8.440 0.020 . 12 31 4 ASP HA H 4.583 0.020 . 13 31 4 ASP HB2 H 2.920 0.020 . 14 31 4 ASP HB3 H 2.685 0.020 . 15 31 4 ASP C C 177.890 0.300 . 16 31 4 ASP CA C 59.052 0.300 . 17 31 4 ASP CB C 40.852 0.300 . 18 31 4 ASP N N 123.788 0.300 . 19 32 5 THR H H 7.527 0.020 . 20 32 5 THR HA H 3.995 0.020 . 21 32 5 THR HB H 4.569 0.020 . 22 32 5 THR HG2 H 1.149 0.020 . 23 32 5 THR C C 174.228 0.300 . 24 32 5 THR CA C 63.814 0.300 . 25 32 5 THR CB C 68.041 0.300 . 26 32 5 THR CG2 C 23.071 0.300 . 27 32 5 THR N N 102.504 0.300 . 28 33 6 ASP H H 7.388 0.020 . 29 33 6 ASP HA H 4.805 0.020 . 30 33 6 ASP HB2 H 2.873 0.020 . 31 33 6 ASP HB3 H 2.529 0.020 . 32 33 6 ASP C C 176.262 0.300 . 33 33 6 ASP CA C 54.158 0.300 . 34 33 6 ASP CB C 42.143 0.300 . 35 33 6 ASP N N 118.809 0.300 . 36 34 7 GLN H H 7.536 0.020 . 37 34 7 GLN HA H 4.555 0.020 . 38 34 7 GLN HB2 H 2.311 0.020 . 39 34 7 GLN HB3 H 2.109 0.020 . 40 34 7 GLN CA C 53.297 0.300 . 41 34 7 GLN CB C 27.764 0.300 . 42 34 7 GLN N N 119.893 0.300 . 43 35 8 PRO HA H 4.405 0.020 . 44 35 8 PRO HB2 H 2.048 0.020 . 45 35 8 PRO HB3 H 1.670 0.020 . 46 35 8 PRO HD2 H 3.780 0.020 . 47 35 8 PRO HD3 H 3.696 0.020 . 48 35 8 PRO C C 175.273 0.300 . 49 35 8 PRO CA C 62.601 0.300 . 50 35 8 PRO CB C 32.932 0.300 . 51 35 8 PRO CG C 26.788 0.300 . 52 35 8 PRO CD C 50.357 0.300 . 53 36 9 ILE H H 8.447 0.020 . 54 36 9 ILE HA H 4.634 0.020 . 55 36 9 ILE HB H 1.719 0.020 . 56 36 9 ILE HG12 H 1.717 0.020 . 57 36 9 ILE HG13 H 0.761 0.020 . 58 36 9 ILE HG2 H 0.673 0.020 . 59 36 9 ILE HD1 H 0.628 0.020 . 60 36 9 ILE C C 174.177 0.300 . 61 36 9 ILE CA C 60.305 0.300 . 62 36 9 ILE CB C 39.004 0.300 . 63 36 9 ILE CG1 C 28.401 0.300 . 64 36 9 ILE CG2 C 17.495 0.300 . 65 36 9 ILE CD1 C 14.574 0.300 . 66 36 9 ILE N N 122.456 0.300 . 67 37 10 HIS H H 9.252 0.020 . 68 37 10 HIS HA H 5.503 0.020 . 69 37 10 HIS HB2 H 3.014 0.020 . 70 37 10 HIS HB3 H 2.873 0.020 . 71 37 10 HIS HE1 H 7.602 0.020 . 72 37 10 HIS C C 174.808 0.300 . 73 37 10 HIS CA C 54.627 0.300 . 74 37 10 HIS CB C 32.598 0.300 . 75 37 10 HIS CE1 C 137.719 0.300 . 76 37 10 HIS N N 127.524 0.300 . 77 38 11 ILE H H 8.965 0.020 . 78 38 11 ILE HA H 4.928 0.020 . 79 38 11 ILE HB H 1.136 0.020 . 80 38 11 ILE HG12 H 1.495 0.020 . 81 38 11 ILE HG13 H 0.709 0.020 . 82 38 11 ILE HG2 H -0.206 0.020 . 83 38 11 ILE HD1 H 0.404 0.020 . 84 38 11 ILE C C 173.941 0.300 . 85 38 11 ILE CA C 60.262 0.300 . 86 38 11 ILE CB C 40.721 0.300 . 87 38 11 ILE CG1 C 28.611 0.300 . 88 38 11 ILE CG2 C 16.062 0.300 . 89 38 11 ILE CD1 C 14.405 0.300 . 90 38 11 ILE N N 125.022 0.300 . 91 39 12 GLU H H 8.631 0.020 . 92 39 12 GLU HA H 5.326 0.020 . 93 39 12 GLU HB2 H 1.948 0.020 . 94 39 12 GLU HB3 H 1.802 0.020 . 95 39 12 GLU HG2 H 2.103 0.020 . 96 39 12 GLU HG3 H 2.103 0.020 . 97 39 12 GLU C C 174.569 0.300 . 98 39 12 GLU CA C 54.537 0.300 . 99 39 12 GLU CB C 34.165 0.300 . 100 39 12 GLU CG C 37.216 0.300 . 101 39 12 GLU N N 127.799 0.300 . 102 40 13 SER H H 7.855 0.020 . 103 40 13 SER HA H 4.800 0.020 . 104 40 13 SER HB2 H 4.251 0.020 . 105 40 13 SER HB3 H 3.893 0.020 . 106 40 13 SER HG H 5.000 0.020 . 107 40 13 SER C C 172.796 0.300 . 108 40 13 SER CA C 57.861 0.300 . 109 40 13 SER CB C 67.893 0.300 . 110 40 13 SER N N 114.570 0.300 . 111 41 14 ASP H H 8.622 0.020 . 112 41 14 ASP HA H 4.761 0.020 . 113 41 14 ASP HB2 H 3.071 0.020 . 114 41 14 ASP HB3 H 2.807 0.020 . 115 41 14 ASP C C 176.517 0.300 . 116 41 14 ASP CA C 57.762 0.300 . 117 41 14 ASP CB C 41.393 0.300 . 118 41 14 ASP N N 121.346 0.300 . 119 42 15 GLN H H 8.514 0.020 . 120 42 15 GLN HA H 4.809 0.020 . 121 42 15 GLN HB3 H 2.059 0.020 . 122 42 15 GLN CA C 54.855 0.300 . 123 42 15 GLN CB C 32.686 0.300 . 124 42 15 GLN N N 115.443 0.300 . 125 43 16 GLN HA H 5.250 0.020 . 126 43 16 GLN HB2 H 2.011 0.020 . 127 43 16 GLN HB3 H 1.544 0.020 . 128 43 16 GLN HG2 H 2.079 0.020 . 129 43 16 GLN HG3 H 2.079 0.020 . 130 43 16 GLN HE21 H 6.597 0.020 . 131 43 16 GLN HE22 H 7.083 0.020 . 132 43 16 GLN C C 173.918 0.300 . 133 43 16 GLN CA C 54.915 0.300 . 134 43 16 GLN CB C 33.068 0.300 . 135 43 16 GLN NE2 N 110.528 0.300 . 136 44 17 SER H H 8.456 0.020 . 137 44 17 SER HA H 4.576 0.020 . 138 44 17 SER HB2 H 3.623 0.020 . 139 44 17 SER HB3 H 3.623 0.020 . 140 44 17 SER C C 172.545 0.300 . 141 44 17 SER CA C 57.415 0.300 . 142 44 17 SER CB C 64.862 0.300 . 143 44 17 SER N N 116.099 0.300 . 144 45 18 LEU H H 8.665 0.020 . 145 45 18 LEU HA H 4.685 0.020 . 146 45 18 LEU HB2 H 1.606 0.020 . 147 45 18 LEU HB3 H 1.606 0.020 . 148 45 18 LEU HG H 1.596 0.020 . 149 45 18 LEU HD1 H 0.864 0.020 . 150 45 18 LEU HD2 H 0.864 0.020 . 151 45 18 LEU C C 175.791 0.300 . 152 45 18 LEU CA C 55.298 0.300 . 153 45 18 LEU CB C 44.169 0.300 . 154 45 18 LEU CG C 28.484 0.300 . 155 45 18 LEU CD1 C 24.545 0.300 . 156 45 18 LEU CD2 C 25.491 0.300 . 157 45 18 LEU N N 127.493 0.300 . 158 46 19 ASP H H 8.480 0.020 . 159 46 19 ASP HA H 4.793 0.020 . 160 46 19 ASP HB2 H 2.672 0.020 . 161 46 19 ASP HB3 H 2.623 0.020 . 162 46 19 ASP CA C 52.821 0.300 . 163 46 19 ASP CB C 43.007 0.300 . 164 46 19 ASP N N 122.723 0.300 . 165 47 20 MET CA C 56.712 0.300 . 166 47 20 MET CB C 31.470 0.300 . 167 48 21 GLN H H 8.535 0.020 . 168 48 21 GLN HA H 4.040 0.020 . 169 48 21 GLN HB2 H 2.168 0.020 . 170 48 21 GLN HB3 H 2.168 0.020 . 171 48 21 GLN C C 176.304 0.300 . 172 48 21 GLN CA C 57.150 0.300 . 173 48 21 GLN CB C 27.924 0.300 . 174 48 21 GLN N N 115.757 0.300 . 175 49 22 GLY H H 7.807 0.020 . 176 49 22 GLY HA2 H 4.067 0.020 . 177 49 22 GLY HA3 H 3.594 0.020 . 178 49 22 GLY C C 173.638 0.300 . 179 49 22 GLY CA C 45.233 0.300 . 180 49 22 GLY N N 105.735 0.300 . 181 50 23 ASN H H 7.984 0.020 . 182 50 23 ASN HA H 4.661 0.020 . 183 50 23 ASN HB2 H 3.228 0.020 . 184 50 23 ASN HB3 H 2.880 0.020 . 185 50 23 ASN C C 173.595 0.300 . 186 50 23 ASN CA C 54.305 0.300 . 187 50 23 ASN CB C 39.196 0.300 . 188 50 23 ASN N N 115.569 0.300 . 189 51 24 VAL H H 7.566 0.020 . 190 51 24 VAL HA H 4.934 0.020 . 191 51 24 VAL HB H 1.661 0.020 . 192 51 24 VAL HG1 H 0.737 0.020 . 193 51 24 VAL HG2 H 0.879 0.020 . 194 51 24 VAL C C 175.002 0.300 . 195 51 24 VAL CA C 61.682 0.300 . 196 51 24 VAL CB C 35.133 0.300 . 197 51 24 VAL CG1 C 21.179 0.300 . 198 51 24 VAL CG2 C 21.532 0.300 . 199 51 24 VAL N N 118.527 0.300 . 200 52 25 VAL H H 8.776 0.020 . 201 52 25 VAL HA H 4.460 0.020 . 202 52 25 VAL HB H 1.568 0.020 . 203 52 25 VAL HG1 H 0.034 0.020 . 204 52 25 VAL HG2 H 0.609 0.020 . 205 52 25 VAL C C 173.515 0.300 . 206 52 25 VAL CA C 60.819 0.300 . 207 52 25 VAL CB C 33.975 0.300 . 208 52 25 VAL CG1 C 22.490 0.300 . 209 52 25 VAL CG2 C 20.996 0.300 . 210 52 25 VAL N N 127.280 0.300 . 211 53 26 THR H H 8.279 0.020 . 212 53 26 THR HA H 4.828 0.020 . 213 53 26 THR HB H 3.752 0.020 . 214 53 26 THR HG2 H 1.036 0.020 . 215 53 26 THR C C 173.074 0.300 . 216 53 26 THR CA C 61.969 0.300 . 217 53 26 THR CB C 69.851 0.300 . 218 53 26 THR CG2 C 21.363 0.300 . 219 53 26 THR N N 121.514 0.300 . 220 54 27 PHE H H 10.031 0.020 . 221 54 27 PHE HA H 5.178 0.020 . 222 54 27 PHE HB2 H 3.138 0.020 . 223 54 27 PHE HB3 H 2.910 0.020 . 224 54 27 PHE HD1 H 7.130 0.020 . 225 54 27 PHE HD2 H 7.130 0.020 . 226 54 27 PHE HE1 H 6.754 0.020 . 227 54 27 PHE HE2 H 6.754 0.020 . 228 54 27 PHE HZ H 6.344 0.020 . 229 54 27 PHE C C 175.210 0.300 . 230 54 27 PHE CA C 56.404 0.300 . 231 54 27 PHE CB C 41.630 0.300 . 232 54 27 PHE CD1 C 133.689 0.300 . 233 54 27 PHE CE1 C 130.453 0.300 . 234 54 27 PHE CZ C 129.225 0.300 . 235 54 27 PHE N N 128.049 0.300 . 236 55 28 THR H H 8.354 0.020 . 237 55 28 THR HA H 5.175 0.020 . 238 55 28 THR HB H 4.200 0.020 . 239 55 28 THR HG2 H 1.157 0.020 . 240 55 28 THR C C 173.970 0.300 . 241 55 28 THR CA C 60.430 0.300 . 242 55 28 THR CB C 72.552 0.300 . 243 55 28 THR CG2 C 21.822 0.300 . 244 55 28 THR N N 112.944 0.300 . 245 56 29 GLY H H 8.206 0.020 . 246 56 29 GLY HA2 H 4.372 0.020 . 247 56 29 GLY HA3 H 3.653 0.020 . 248 56 29 GLY C C 172.932 0.300 . 249 56 29 GLY CA C 46.859 0.300 . 250 56 29 GLY N N 110.721 0.300 . 251 57 30 ASN H H 9.547 0.020 . 252 57 30 ASN HA H 4.301 0.020 . 253 57 30 ASN HB2 H 2.889 0.020 . 254 57 30 ASN HB3 H 2.576 0.020 . 255 57 30 ASN HD21 H 7.702 0.020 . 256 57 30 ASN C C 173.917 0.300 . 257 57 30 ASN CA C 53.891 0.300 . 258 57 30 ASN CB C 37.718 0.300 . 259 57 30 ASN N N 124.661 0.300 . 260 57 30 ASN ND2 N 112.146 0.300 . 261 58 31 VAL H H 8.432 0.020 . 262 58 31 VAL HA H 4.447 0.020 . 263 58 31 VAL HB H 1.949 0.020 . 264 58 31 VAL HG1 H 0.728 0.020 . 265 58 31 VAL HG2 H 0.791 0.020 . 266 58 31 VAL C C 176.829 0.300 . 267 58 31 VAL CA C 62.989 0.300 . 268 58 31 VAL CB C 31.309 0.300 . 269 58 31 VAL CG1 C 22.999 0.300 . 270 58 31 VAL CG2 C 20.904 0.300 . 271 58 31 VAL N N 120.591 0.300 . 272 59 32 ILE H H 8.770 0.020 . 273 59 32 ILE HA H 4.919 0.020 . 274 59 32 ILE HB H 1.600 0.020 . 275 59 32 ILE HG12 H 1.442 0.020 . 276 59 32 ILE HG2 H 0.762 0.020 . 277 59 32 ILE HD1 H 0.770 0.020 . 278 59 32 ILE C C 175.519 0.300 . 279 59 32 ILE CA C 60.420 0.300 . 280 59 32 ILE CB C 40.886 0.300 . 281 59 32 ILE CG1 C 27.235 0.300 . 282 59 32 ILE CG2 C 17.644 0.300 . 283 59 32 ILE CD1 C 13.657 0.300 . 284 59 32 ILE N N 128.021 0.300 . 285 60 33 VAL H H 9.399 0.020 . 286 60 33 VAL HA H 4.875 0.020 . 287 60 33 VAL HB H 2.152 0.020 . 288 60 33 VAL HG1 H 0.743 0.020 . 289 60 33 VAL HG2 H 0.743 0.020 . 290 60 33 VAL C C 174.947 0.300 . 291 60 33 VAL CA C 60.334 0.300 . 292 60 33 VAL CB C 33.075 0.300 . 293 60 33 VAL N N 130.515 0.300 . 294 61 34 THR H H 9.657 0.020 . 295 61 34 THR HA H 5.442 0.020 . 296 61 34 THR HB H 4.120 0.020 . 297 61 34 THR HG2 H 1.181 0.020 . 298 61 34 THR C C 173.611 0.300 . 299 61 34 THR CA C 59.707 0.300 . 300 61 34 THR CB C 71.939 0.300 . 301 61 34 THR N N 119.898 0.300 . 302 62 35 GLN H H 8.543 0.020 . 303 62 35 GLN HA H 4.663 0.020 . 304 62 35 GLN HB2 H 2.285 0.020 . 305 62 35 GLN HB3 H 2.213 0.020 . 306 62 35 GLN HG2 H 2.399 0.020 . 307 62 35 GLN HG3 H 2.149 0.020 . 308 62 35 GLN HE21 H 6.212 0.020 . 309 62 35 GLN HE22 H 7.726 0.020 . 310 62 35 GLN C C 175.495 0.300 . 311 62 35 GLN CA C 55.259 0.300 . 312 62 35 GLN CB C 29.348 0.300 . 313 62 35 GLN N N 124.825 0.300 . 314 62 35 GLN NE2 N 108.277 0.300 . 315 63 36 GLY H H 9.167 0.020 . 316 63 36 GLY HA2 H 4.361 0.020 . 317 63 36 GLY HA3 H 3.604 0.020 . 318 63 36 GLY C C 176.087 0.300 . 319 63 36 GLY CA C 46.806 0.300 . 320 63 36 GLY N N 116.566 0.300 . 321 64 37 THR H H 9.535 0.020 . 322 64 37 THR HA H 4.411 0.020 . 323 64 37 THR HB H 4.520 0.020 . 324 64 37 THR HG2 H 1.384 0.020 . 325 64 37 THR C C 175.026 0.300 . 326 64 37 THR CA C 63.100 0.300 . 327 64 37 THR CB C 70.151 0.300 . 328 64 37 THR CG2 C 22.550 0.300 . 329 64 37 THR N N 120.499 0.300 . 330 65 38 ILE H H 8.187 0.020 . 331 65 38 ILE HA H 4.439 0.020 . 332 65 38 ILE HB H 2.330 0.020 . 333 65 38 ILE HG2 H 0.657 0.020 . 334 65 38 ILE HD1 H 0.893 0.020 . 335 65 38 ILE C C 176.693 0.300 . 336 65 38 ILE CA C 62.368 0.300 . 337 65 38 ILE CB C 37.352 0.300 . 338 65 38 ILE CG1 C 29.750 0.300 . 339 65 38 ILE CG2 C 15.974 0.300 . 340 65 38 ILE CD1 C 13.600 0.300 . 341 65 38 ILE N N 123.270 0.300 . 342 66 39 LYS H H 9.130 0.020 . 343 66 39 LYS HA H 5.345 0.020 . 344 66 39 LYS HB2 H 1.519 0.020 . 345 66 39 LYS HB3 H 1.519 0.020 . 346 66 39 LYS HG2 H 1.147 0.020 . 347 66 39 LYS HG3 H 1.147 0.020 . 348 66 39 LYS HD2 H 1.423 0.020 . 349 66 39 LYS HD3 H 1.423 0.020 . 350 66 39 LYS HE2 H 2.694 0.020 . 351 66 39 LYS HE3 H 2.694 0.020 . 352 66 39 LYS C C 176.115 0.300 . 353 66 39 LYS CA C 55.023 0.300 . 354 66 39 LYS CB C 35.866 0.300 . 355 66 39 LYS CG C 24.455 0.300 . 356 66 39 LYS CD C 29.201 0.300 . 357 66 39 LYS CE C 41.775 0.300 . 358 66 39 LYS N N 128.495 0.300 . 359 67 40 ILE H H 9.536 0.020 . 360 67 40 ILE HA H 5.169 0.020 . 361 67 40 ILE HB H 1.543 0.020 . 362 67 40 ILE HG2 H 0.839 0.020 . 363 67 40 ILE HD1 H 0.739 0.020 . 364 67 40 ILE C C 174.209 0.300 . 365 67 40 ILE CA C 59.428 0.300 . 366 67 40 ILE CB C 42.647 0.300 . 367 67 40 ILE CG1 C 28.493 0.300 . 368 67 40 ILE CG2 C 15.637 0.300 . 369 67 40 ILE CD1 C 12.789 0.300 . 370 67 40 ILE N N 128.470 0.300 . 371 68 41 ASN H H 8.267 0.020 . 372 68 41 ASN HA H 5.658 0.020 . 373 68 41 ASN HB2 H 2.893 0.020 . 374 68 41 ASN HB3 H 2.679 0.020 . 375 68 41 ASN C C 173.415 0.300 . 376 68 41 ASN CA C 51.957 0.300 . 377 68 41 ASN CB C 40.908 0.300 . 378 68 41 ASN N N 125.116 0.300 . 379 69 42 ALA H H 8.641 0.020 . 380 69 42 ALA HA H 4.775 0.020 . 381 69 42 ALA HB H 1.291 0.020 . 382 69 42 ALA C C 174.594 0.300 . 383 69 42 ALA CA C 51.270 0.300 . 384 69 42 ALA CB C 22.239 0.300 . 385 69 42 ALA N N 122.939 0.300 . 386 70 43 ASP H H 8.389 0.020 . 387 70 43 ASP HA H 4.925 0.020 . 388 70 43 ASP HB2 H 2.912 0.020 . 389 70 43 ASP HB3 H 2.753 0.020 . 390 70 43 ASP C C 176.182 0.300 . 391 70 43 ASP CA C 56.750 0.300 . 392 70 43 ASP CB C 42.481 0.300 . 393 70 43 ASP N N 118.847 0.300 . 394 71 44 LYS H H 7.976 0.020 . 395 71 44 LYS HA H 5.435 0.020 . 396 71 44 LYS HB2 H 1.922 0.020 . 397 71 44 LYS HB3 H 1.766 0.020 . 398 71 44 LYS HG2 H 1.462 0.020 . 399 71 44 LYS HG3 H 1.462 0.020 . 400 71 44 LYS C C 174.595 0.300 . 401 71 44 LYS CA C 54.776 0.300 . 402 71 44 LYS CB C 35.916 0.300 . 403 71 44 LYS CG C 25.201 0.300 . 404 71 44 LYS CD C 29.331 0.300 . 405 71 44 LYS CE C 41.954 0.300 . 406 71 44 LYS N N 119.257 0.300 . 407 72 45 VAL H H 9.729 0.020 . 408 72 45 VAL HA H 5.607 0.020 . 409 72 45 VAL HB H 1.957 0.020 . 410 72 45 VAL HG1 H 0.835 0.020 . 411 72 45 VAL HG2 H 0.888 0.020 . 412 72 45 VAL C C 173.366 0.300 . 413 72 45 VAL CA C 59.886 0.300 . 414 72 45 VAL CB C 36.844 0.300 . 415 72 45 VAL CG1 C 23.429 0.300 . 416 72 45 VAL CG2 C 21.942 0.300 . 417 72 45 VAL N N 127.350 0.300 . 418 73 46 VAL H H 9.789 0.020 . 419 73 46 VAL HA H 4.999 0.020 . 420 73 46 VAL HB H 2.238 0.020 . 421 73 46 VAL HG1 H 0.886 0.020 . 422 73 46 VAL HG2 H 0.886 0.020 . 423 73 46 VAL C C 176.347 0.300 . 424 73 46 VAL CA C 61.096 0.300 . 425 73 46 VAL CB C 34.660 0.300 . 426 73 46 VAL CG2 C 21.314 0.300 . 427 73 46 VAL N N 128.804 0.300 . 428 74 47 VAL H H 9.480 0.020 . 429 74 47 VAL HA H 5.120 0.020 . 430 74 47 VAL HB H 2.109 0.020 . 431 74 47 VAL HG1 H 0.843 0.020 . 432 74 47 VAL HG2 H 1.009 0.020 . 433 74 47 VAL C C 174.499 0.300 . 434 74 47 VAL CA C 61.199 0.300 . 435 74 47 VAL CB C 32.865 0.300 . 436 74 47 VAL CG1 C 21.124 0.300 . 437 74 47 VAL CG2 C 22.293 0.300 . 438 74 47 VAL N N 129.930 0.300 . 439 75 48 THR H H 8.825 0.020 . 440 75 48 THR HA H 4.973 0.020 . 441 75 48 THR HB H 3.919 0.020 . 442 75 48 THR HG2 H 1.117 0.020 . 443 75 48 THR C C 173.517 0.300 . 444 75 48 THR CA C 61.078 0.300 . 445 75 48 THR CB C 70.777 0.300 . 446 75 48 THR CG2 C 21.224 0.300 . 447 75 48 THR N N 122.001 0.300 . 448 76 49 ARG H H 8.985 0.020 . 449 76 49 ARG HB2 H 1.956 0.020 . 450 76 49 ARG HB3 H 1.956 0.020 . 451 76 49 ARG HG2 H 1.501 0.020 . 452 76 49 ARG HG3 H 1.501 0.020 . 453 76 49 ARG CA C 52.752 0.300 . 454 76 49 ARG CB C 31.233 0.300 . 455 76 49 ARG CD C 43.570 0.300 . 456 76 49 ARG N N 126.694 0.300 . 457 77 50 PRO HA H 4.269 0.020 . 458 77 50 PRO HB2 H 2.223 0.020 . 459 77 50 PRO HB3 H 1.905 0.020 . 460 77 50 PRO HG2 H 2.103 0.020 . 461 77 50 PRO HG3 H 1.883 0.020 . 462 77 50 PRO HD2 H 3.684 0.020 . 463 77 50 PRO HD3 H 3.556 0.020 . 464 77 50 PRO CA C 63.783 0.300 . 465 77 50 PRO CB C 31.455 0.300 . 466 77 50 PRO CG C 27.686 0.300 . 467 77 50 PRO CD C 51.427 0.300 . 468 78 51 GLY HA2 H 3.907 0.020 . 469 78 51 GLY HA3 H 3.907 0.020 . 470 78 51 GLY C C 174.717 0.300 . 471 78 51 GLY CA C 46.224 0.300 . 472 79 52 GLY H H 8.181 0.020 . 473 79 52 GLY HA2 H 4.063 0.020 . 474 79 52 GLY HA3 H 3.474 0.020 . 475 79 52 GLY C C 173.946 0.300 . 476 79 52 GLY CA C 46.007 0.300 . 477 79 52 GLY N N 107.222 0.300 . 478 80 53 GLU H H 7.253 0.020 . 479 80 53 GLU HA H 4.146 0.020 . 480 80 53 GLU HB2 H 1.811 0.020 . 481 80 53 GLU HB3 H 1.811 0.020 . 482 80 53 GLU HG2 H 2.177 0.020 . 483 80 53 GLU HG3 H 1.952 0.020 . 484 80 53 GLU C C 174.561 0.300 . 485 80 53 GLU CA C 56.310 0.300 . 486 80 53 GLU CB C 29.947 0.300 . 487 80 53 GLU N N 121.165 0.300 . 488 81 54 GLN H H 8.490 0.020 . 489 81 54 GLN HA H 4.079 0.020 . 490 81 54 GLN HB2 H 1.952 0.020 . 491 81 54 GLN HB3 H 1.952 0.020 . 492 81 54 GLN HG2 H 2.436 0.020 . 493 81 54 GLN HG3 H 2.255 0.020 . 494 81 54 GLN C C 177.118 0.300 . 495 81 54 GLN CA C 57.294 0.300 . 496 81 54 GLN CB C 28.334 0.300 . 497 81 54 GLN CG C 33.889 0.300 . 498 81 54 GLN N N 126.398 0.300 . 499 82 55 GLY H H 9.430 0.020 . 500 82 55 GLY HA2 H 4.292 0.020 . 501 82 55 GLY HA3 H 3.973 0.020 . 502 82 55 GLY C C 174.112 0.300 . 503 82 55 GLY CA C 45.048 0.300 . 504 82 55 GLY N N 114.391 0.300 . 505 83 56 LYS H H 7.109 0.020 . 506 83 56 LYS HA H 4.619 0.020 . 507 83 56 LYS HB2 H 2.022 0.020 . 508 83 56 LYS HB3 H 1.656 0.020 . 509 83 56 LYS HG2 H 1.289 0.020 . 510 83 56 LYS HG3 H 1.064 0.020 . 511 83 56 LYS C C 175.775 0.300 . 512 83 56 LYS CA C 53.928 0.300 . 513 83 56 LYS CB C 31.307 0.300 . 514 83 56 LYS N N 117.480 0.300 . 515 84 57 GLU H H 8.701 0.020 . 516 84 57 GLU HA H 4.658 0.020 . 517 84 57 GLU HB2 H 2.149 0.020 . 518 84 57 GLU HB3 H 2.149 0.020 . 519 84 57 GLU HG2 H 2.362 0.020 . 520 84 57 GLU HG3 H 2.362 0.020 . 521 84 57 GLU C C 176.000 0.300 . 522 84 57 GLU CA C 59.176 0.300 . 523 84 57 GLU CB C 28.638 0.300 . 524 84 57 GLU CG C 37.239 0.300 . 525 84 57 GLU N N 117.220 0.300 . 526 85 58 VAL H H 8.605 0.020 . 527 85 58 VAL HA H 4.502 0.020 . 528 85 58 VAL HB H 1.835 0.020 . 529 85 58 VAL HG1 H 0.692 0.020 . 530 85 58 VAL HG2 H 0.931 0.020 . 531 85 58 VAL C C 174.441 0.300 . 532 85 58 VAL CA C 60.505 0.300 . 533 85 58 VAL CB C 35.080 0.300 . 534 85 58 VAL CG1 C 22.471 0.300 . 535 85 58 VAL CG2 C 20.865 0.300 . 536 85 58 VAL N N 119.306 0.300 . 537 86 59 ILE H H 8.612 0.020 . 538 86 59 ILE HA H 4.734 0.020 . 539 86 59 ILE HB H 1.890 0.020 . 540 86 59 ILE HG12 H 1.510 0.020 . 541 86 59 ILE HG13 H 0.965 0.020 . 542 86 59 ILE HG2 H 0.749 0.020 . 543 86 59 ILE HD1 H 0.747 0.020 . 544 86 59 ILE C C 174.032 0.300 . 545 86 59 ILE CA C 60.525 0.300 . 546 86 59 ILE CB C 40.455 0.300 . 547 86 59 ILE CG1 C 28.045 0.300 . 548 86 59 ILE CG2 C 16.813 0.300 . 549 86 59 ILE CD1 C 13.758 0.300 . 550 86 59 ILE N N 125.057 0.300 . 551 87 60 ASP H H 9.167 0.020 . 552 87 60 ASP HA H 6.009 0.020 . 553 87 60 ASP HB2 H 2.651 0.020 . 554 87 60 ASP HB3 H 2.399 0.020 . 555 87 60 ASP C C 174.859 0.300 . 556 87 60 ASP CA C 53.417 0.300 . 557 87 60 ASP CB C 45.160 0.300 . 558 87 60 ASP N N 127.488 0.300 . 559 88 61 GLY H H 9.540 0.020 . 560 88 61 GLY HA2 H 5.449 0.020 . 561 88 61 GLY HA3 H 2.940 0.020 . 562 88 61 GLY C C 170.780 0.300 . 563 88 61 GLY CA C 44.052 0.300 . 564 88 61 GLY N N 107.966 0.300 . 565 89 62 TYR H H 9.205 0.020 . 566 89 62 TYR HA H 5.546 0.020 . 567 89 62 TYR HB2 H 3.335 0.020 . 568 89 62 TYR HB3 H 2.903 0.020 . 569 89 62 TYR HD1 H 7.121 0.020 . 570 89 62 TYR HD2 H 7.121 0.020 . 571 89 62 TYR C C 175.683 0.300 . 572 89 62 TYR CA C 56.557 0.300 . 573 89 62 TYR CB C 41.534 0.300 . 574 89 62 TYR CD1 C 133.653 0.300 . 575 89 62 TYR N N 120.716 0.300 . 576 90 63 GLY H H 8.790 0.020 . 577 90 63 GLY HA2 H 4.540 0.020 . 578 90 63 GLY HA3 H 3.857 0.020 . 579 90 63 GLY C C 170.520 0.300 . 580 90 63 GLY CA C 45.455 0.300 . 581 90 63 GLY N N 111.097 0.300 . 582 91 64 LYS H H 8.693 0.020 . 583 91 64 LYS HA H 4.933 0.020 . 584 91 64 LYS HB2 H 1.707 0.020 . 585 91 64 LYS HB3 H 1.707 0.020 . 586 91 64 LYS HG2 H 1.415 0.020 . 587 91 64 LYS HG3 H 1.415 0.020 . 588 91 64 LYS HD2 H 1.880 0.020 . 589 91 64 LYS HD3 H 1.880 0.020 . 590 91 64 LYS HE2 H 3.031 0.020 . 591 91 64 LYS HE3 H 3.031 0.020 . 592 91 64 LYS CA C 53.259 0.300 . 593 91 64 LYS CB C 32.968 0.300 . 594 91 64 LYS CG C 24.275 0.300 . 595 91 64 LYS CD C 29.480 0.300 . 596 91 64 LYS CE C 42.313 0.300 . 597 91 64 LYS N N 119.111 0.300 . 598 92 65 PRO HA H 4.440 0.020 . 599 92 65 PRO HB2 H 2.101 0.020 . 600 92 65 PRO HB3 H 2.101 0.020 . 601 92 65 PRO HD2 H 3.765 0.020 . 602 92 65 PRO HD3 H 3.583 0.020 . 603 92 65 PRO C C 178.233 0.300 . 604 92 65 PRO CA C 63.090 0.300 . 605 92 65 PRO CB C 32.083 0.300 . 606 92 65 PRO CG C 27.416 0.300 . 607 92 65 PRO CD C 50.504 0.300 . 608 93 66 ALA H H 8.478 0.020 . 609 93 66 ALA HA H 4.861 0.020 . 610 93 66 ALA HB H 1.286 0.020 . 611 93 66 ALA C C 177.350 0.300 . 612 93 66 ALA CA C 52.156 0.300 . 613 93 66 ALA CB C 18.741 0.300 . 614 93 66 ALA N N 120.058 0.300 . 615 94 67 THR H H 8.891 0.020 . 616 94 67 THR HA H 5.324 0.020 . 617 94 67 THR HB H 4.525 0.020 . 618 94 67 THR HG2 H 1.136 0.020 . 619 94 67 THR C C 172.454 0.300 . 620 94 67 THR CA C 60.600 0.300 . 621 94 67 THR CB C 71.956 0.300 . 622 94 67 THR CG2 C 21.304 0.300 . 623 94 67 THR N N 108.912 0.300 . 624 95 68 PHE H H 8.755 0.020 . 625 95 68 PHE HA H 5.096 0.020 . 626 95 68 PHE HB2 H 3.083 0.020 . 627 95 68 PHE HB3 H 2.208 0.020 . 628 95 68 PHE HD1 H 6.603 0.020 . 629 95 68 PHE HD2 H 6.603 0.020 . 630 95 68 PHE C C 172.417 0.300 . 631 95 68 PHE CA C 56.820 0.300 . 632 95 68 PHE CB C 44.165 0.300 . 633 95 68 PHE CD1 C 130.065 0.300 . 634 95 68 PHE N N 121.216 0.300 . 635 96 69 TYR H H 7.713 0.020 . 636 96 69 TYR HA H 5.037 0.020 . 637 96 69 TYR HB2 H 2.940 0.020 . 638 96 69 TYR HB3 H 2.685 0.020 . 639 96 69 TYR HD1 H 7.077 0.020 . 640 96 69 TYR HD2 H 7.077 0.020 . 641 96 69 TYR HE1 H 6.591 0.020 . 642 96 69 TYR HE2 H 6.591 0.020 . 643 96 69 TYR C C 172.605 0.300 . 644 96 69 TYR CA C 56.254 0.300 . 645 96 69 TYR CB C 43.296 0.300 . 646 96 69 TYR CD1 C 133.578 0.300 . 647 96 69 TYR CE1 C 117.603 0.300 . 648 96 69 TYR N N 131.466 0.300 . 649 97 70 GLN H H 7.704 0.020 . 650 97 70 GLN HA H 4.095 0.020 . 651 97 70 GLN HB2 H 1.631 0.020 . 652 97 70 GLN HB3 H 1.631 0.020 . 653 97 70 GLN C C 173.850 0.300 . 654 97 70 GLN CA C 55.901 0.300 . 655 97 70 GLN CB C 31.180 0.300 . 656 97 70 GLN CG C 36.660 0.300 . 657 97 70 GLN N N 123.173 0.300 . 658 98 71 MET H H 7.735 0.020 . 659 98 71 MET HA H 4.581 0.020 . 660 98 71 MET HB2 H 2.278 0.020 . 661 98 71 MET HB3 H 2.099 0.020 . 662 98 71 MET C C 175.530 0.300 . 663 98 71 MET CA C 53.925 0.300 . 664 98 71 MET CB C 31.376 0.300 . 665 98 71 MET N N 124.352 0.300 . 666 99 72 GLN H H 7.833 0.020 . 667 99 72 GLN HA H 4.547 0.020 . 668 99 72 GLN HB3 H 2.045 0.020 . 669 99 72 GLN CA C 55.506 0.300 . 670 99 72 GLN CB C 30.230 0.300 . 671 99 72 GLN CG C 36.570 0.300 . 672 99 72 GLN N N 124.954 0.300 . 673 101 74 ASN HA H 4.488 0.020 . 674 101 74 ASN HB2 H 3.178 0.020 . 675 101 74 ASN HB3 H 2.802 0.020 . 676 101 74 ASN C C 176.417 0.300 . 677 101 74 ASN CA C 52.823 0.300 . 678 101 74 ASN CB C 37.171 0.300 . 679 102 75 GLY H H 8.030 0.020 . 680 102 75 GLY HA2 H 4.156 0.020 . 681 102 75 GLY HA3 H 3.836 0.020 . 682 102 75 GLY C C 173.821 0.300 . 683 102 75 GLY CA C 45.967 0.300 . 684 102 75 GLY N N 106.933 0.300 . 685 103 76 LYS H H 7.698 0.020 . 686 103 76 LYS HA H 4.823 0.020 . 687 103 76 LYS HB2 H 1.776 0.020 . 688 103 76 LYS HB3 H 1.776 0.020 . 689 103 76 LYS HG2 H 1.552 0.020 . 690 103 76 LYS HG3 H 1.552 0.020 . 691 103 76 LYS HD2 H 1.634 0.020 . 692 103 76 LYS HD3 H 1.634 0.020 . 693 103 76 LYS HE2 H 2.930 0.020 . 694 103 76 LYS HE3 H 2.930 0.020 . 695 103 76 LYS CA C 52.189 0.300 . 696 103 76 LYS CB C 33.026 0.300 . 697 103 76 LYS CG C 24.865 0.300 . 698 103 76 LYS CD C 29.079 0.300 . 699 103 76 LYS CE C 42.626 0.300 . 700 103 76 LYS N N 120.809 0.300 . 701 104 77 PRO HA H 4.870 0.020 . 702 104 77 PRO HB2 H 1.908 0.020 . 703 104 77 PRO HB3 H 1.486 0.020 . 704 104 77 PRO HG2 H 2.131 0.020 . 705 104 77 PRO HG3 H 2.045 0.020 . 706 104 77 PRO HD2 H 3.752 0.020 . 707 104 77 PRO HD3 H 3.752 0.020 . 708 104 77 PRO C C 176.821 0.300 . 709 104 77 PRO CA C 62.480 0.300 . 710 104 77 PRO CB C 32.955 0.300 . 711 104 77 PRO CG C 26.609 0.300 . 712 104 77 PRO CD C 50.390 0.300 . 713 105 78 VAL H H 8.585 0.020 . 714 105 78 VAL HA H 4.626 0.020 . 715 105 78 VAL HB H 1.626 0.020 . 716 105 78 VAL HG1 H 0.517 0.020 . 717 105 78 VAL HG2 H 0.690 0.020 . 718 105 78 VAL C C 173.546 0.300 . 719 105 78 VAL CA C 60.685 0.300 . 720 105 78 VAL CB C 33.791 0.300 . 721 105 78 VAL CG1 C 20.715 0.300 . 722 105 78 VAL CG2 C 21.378 0.300 . 723 105 78 VAL N N 120.977 0.300 . 724 106 79 GLU H H 8.157 0.020 . 725 106 79 GLU HA H 5.369 0.020 . 726 106 79 GLU HB2 H 2.164 0.020 . 727 106 79 GLU HB3 H 2.002 0.020 . 728 106 79 GLU C C 175.374 0.300 . 729 106 79 GLU CA C 54.084 0.300 . 730 106 79 GLU CB C 34.614 0.300 . 731 106 79 GLU CG C 37.378 0.300 . 732 106 79 GLU N N 121.836 0.300 . 733 107 80 GLY H H 9.275 0.020 . 734 107 80 GLY HA2 H 4.854 0.020 . 735 107 80 GLY HA3 H 4.159 0.020 . 736 107 80 GLY C C 172.157 0.300 . 737 107 80 GLY CA C 45.971 0.300 . 738 107 80 GLY N N 109.160 0.300 . 739 108 81 HIS H H 9.020 0.020 . 740 108 81 HIS HA H 5.466 0.020 . 741 108 81 HIS HB2 H 3.298 0.020 . 742 108 81 HIS HB3 H 3.138 0.020 . 743 108 81 HIS HE1 H 7.448 0.020 . 744 108 81 HIS C C 172.200 0.300 . 745 108 81 HIS CA C 55.166 0.300 . 746 108 81 HIS CB C 32.775 0.300 . 747 108 81 HIS CE1 C 138.075 0.300 . 748 108 81 HIS N N 116.868 0.300 . 749 109 82 ALA H H 8.686 0.020 . 750 109 82 ALA HA H 4.687 0.020 . 751 109 82 ALA HB H 1.480 0.020 . 752 109 82 ALA C C 175.899 0.300 . 753 109 82 ALA CA C 52.297 0.300 . 754 109 82 ALA CB C 23.034 0.300 . 755 109 82 ALA N N 118.227 0.300 . 756 110 83 SER H H 9.159 0.020 . 757 110 83 SER HA H 4.919 0.020 . 758 110 83 SER HB2 H 4.342 0.020 . 759 110 83 SER HB3 H 4.293 0.020 . 760 110 83 SER C C 174.133 0.300 . 761 110 83 SER CA C 61.927 0.300 . 762 110 83 SER CB C 63.621 0.300 . 763 110 83 SER N N 117.172 0.300 . 764 111 84 GLN H H 8.620 0.020 . 765 111 84 GLN HA H 5.372 0.020 . 766 111 84 GLN HB2 H 1.991 0.020 . 767 111 84 GLN HB3 H 1.848 0.020 . 768 111 84 GLN C C 174.267 0.300 . 769 111 84 GLN CA C 53.989 0.300 . 770 111 84 GLN CB C 31.705 0.300 . 771 111 84 GLN N N 118.473 0.300 . 772 112 85 MET H H 8.960 0.020 . 773 112 85 MET HA H 5.246 0.020 . 774 112 85 MET HB2 H 1.606 0.020 . 775 112 85 MET HB3 H 1.606 0.020 . 776 112 85 MET C C 174.537 0.300 . 777 112 85 MET CA C 53.084 0.300 . 778 112 85 MET CB C 35.779 0.300 . 779 112 85 MET CG C 32.735 0.300 . 780 112 85 MET N N 120.879 0.300 . 781 113 86 HIS H H 8.883 0.020 . 782 113 86 HIS HA H 5.655 0.020 . 783 113 86 HIS HB2 H 3.267 0.020 . 784 113 86 HIS HB3 H 3.076 0.020 . 785 113 86 HIS C C 172.464 0.300 . 786 113 86 HIS CA C 54.780 0.300 . 787 113 86 HIS CB C 31.166 0.300 . 788 113 86 HIS N N 123.772 0.300 . 789 114 87 TYR H H 9.711 0.020 . 790 114 87 TYR HA H 5.590 0.020 . 791 114 87 TYR HB2 H 3.221 0.020 . 792 114 87 TYR HB3 H 2.611 0.020 . 793 114 87 TYR HD1 H 6.760 0.020 . 794 114 87 TYR HD2 H 6.760 0.020 . 795 114 87 TYR HE1 H 6.449 0.020 . 796 114 87 TYR HE2 H 6.449 0.020 . 797 114 87 TYR C C 173.684 0.300 . 798 114 87 TYR CA C 52.934 0.300 . 799 114 87 TYR CB C 39.327 0.300 . 800 114 87 TYR CD1 C 130.369 0.300 . 801 114 87 TYR CE1 C 117.173 0.300 . 802 114 87 TYR N N 130.469 0.300 . 803 115 88 GLU H H 8.414 0.020 . 804 115 88 GLU HA H 4.320 0.020 . 805 115 88 GLU HB2 H 1.937 0.020 . 806 115 88 GLU HB3 H 1.937 0.020 . 807 115 88 GLU C C 175.465 0.300 . 808 115 88 GLU CA C 55.300 0.300 . 809 115 88 GLU CB C 28.468 0.300 . 810 115 88 GLU N N 127.697 0.300 . 811 116 89 LEU H H 7.210 0.020 . 812 116 89 LEU HA H 3.751 0.020 . 813 116 89 LEU HB2 H 1.561 0.020 . 814 116 89 LEU HB3 H 1.221 0.020 . 815 116 89 LEU HG H 1.369 0.020 . 816 116 89 LEU HD1 H 0.068 0.020 . 817 116 89 LEU HD2 H 0.513 0.020 . 818 116 89 LEU C C 179.428 0.300 . 819 116 89 LEU CA C 58.033 0.300 . 820 116 89 LEU CB C 40.540 0.300 . 821 116 89 LEU CG C 27.565 0.300 . 822 116 89 LEU CD1 C 22.441 0.300 . 823 116 89 LEU CD2 C 25.321 0.300 . 824 116 89 LEU N N 126.050 0.300 . 825 117 90 ALA H H 9.497 0.020 . 826 117 90 ALA HA H 4.087 0.020 . 827 117 90 ALA HB H 1.418 0.020 . 828 117 90 ALA CA C 54.224 0.300 . 829 117 90 ALA CB C 18.706 0.300 . 830 117 90 ALA N N 117.997 0.300 . 831 118 91 LYS HA H 4.426 0.020 . 832 118 91 LYS HB2 H 1.213 0.020 . 833 118 91 LYS HB3 H 1.213 0.020 . 834 118 91 LYS C C 174.882 0.300 . 835 118 91 LYS CA C 54.313 0.300 . 836 118 91 LYS CB C 34.575 0.300 . 837 119 92 ASP H H 7.741 0.020 . 838 119 92 ASP HA H 4.331 0.020 . 839 119 92 ASP HB2 H 2.941 0.020 . 840 119 92 ASP HB3 H 2.804 0.020 . 841 119 92 ASP C C 174.850 0.300 . 842 119 92 ASP CA C 56.049 0.300 . 843 119 92 ASP CB C 40.721 0.300 . 844 119 92 ASP N N 114.646 0.300 . 845 120 93 PHE H H 7.375 0.020 . 846 120 93 PHE HA H 5.542 0.020 . 847 120 93 PHE HB2 H 2.953 0.020 . 848 120 93 PHE HB3 H 2.953 0.020 . 849 120 93 PHE HD1 H 6.878 0.020 . 850 120 93 PHE HD2 H 6.878 0.020 . 851 120 93 PHE C C 172.390 0.300 . 852 120 93 PHE CA C 55.931 0.300 . 853 120 93 PHE CB C 43.041 0.300 . 854 120 93 PHE N N 112.848 0.300 . 855 121 94 VAL H H 9.139 0.020 . 856 121 94 VAL HA H 5.110 0.020 . 857 121 94 VAL HB H 1.466 0.020 . 858 121 94 VAL HG1 H 0.325 0.020 . 859 121 94 VAL HG2 H 0.359 0.020 . 860 121 94 VAL C C 173.547 0.300 . 861 121 94 VAL CA C 59.562 0.300 . 862 121 94 VAL CB C 34.856 0.300 . 863 121 94 VAL CG1 C 20.449 0.300 . 864 121 94 VAL CG2 C 21.363 0.300 . 865 121 94 VAL N N 122.786 0.300 . 866 122 95 VAL H H 9.320 0.020 . 867 122 95 VAL HA H 4.722 0.020 . 868 122 95 VAL HB H 2.009 0.020 . 869 122 95 VAL HG1 H 0.774 0.020 . 870 122 95 VAL HG2 H 1.017 0.020 . 871 122 95 VAL C C 175.955 0.300 . 872 122 95 VAL CA C 60.863 0.300 . 873 122 95 VAL CB C 33.816 0.300 . 874 122 95 VAL CG1 C 21.525 0.300 . 875 122 95 VAL CG2 C 21.419 0.300 . 876 122 95 VAL N N 125.811 0.300 . 877 123 96 LEU H H 9.642 0.020 . 878 123 96 LEU HA H 4.912 0.020 . 879 123 96 LEU HB2 H 1.520 0.020 . 880 123 96 LEU HB3 H 1.520 0.020 . 881 123 96 LEU HG H 1.462 0.020 . 882 123 96 LEU HD1 H 0.449 0.020 . 883 123 96 LEU HD2 H 0.528 0.020 . 884 123 96 LEU C C 175.265 0.300 . 885 123 96 LEU CA C 55.327 0.300 . 886 123 96 LEU CB C 42.916 0.300 . 887 123 96 LEU CG C 29.437 0.300 . 888 123 96 LEU CD1 C 25.093 0.300 . 889 123 96 LEU CD2 C 27.221 0.300 . 890 123 96 LEU N N 133.600 0.300 . 891 124 97 THR H H 8.929 0.020 . 892 124 97 THR HA H 5.151 0.020 . 893 124 97 THR HB H 3.972 0.020 . 894 124 97 THR HG2 H 1.142 0.020 . 895 124 97 THR C C 173.788 0.300 . 896 124 97 THR CA C 60.650 0.300 . 897 124 97 THR CB C 71.602 0.300 . 898 124 97 THR CG2 C 21.914 0.300 . 899 124 97 THR N N 115.753 0.300 . 900 125 98 GLY H H 8.738 0.020 . 901 125 98 GLY HA2 H 4.356 0.020 . 902 125 98 GLY HA3 H 3.680 0.020 . 903 125 98 GLY C C 172.944 0.300 . 904 125 98 GLY CA C 46.020 0.300 . 905 125 98 GLY N N 113.529 0.300 . 906 126 99 ASN H H 9.455 0.020 . 907 126 99 ASN HA H 4.239 0.020 . 908 126 99 ASN HB2 H 3.012 0.020 . 909 126 99 ASN HB3 H 2.761 0.020 . 910 126 99 ASN C C 174.374 0.300 . 911 126 99 ASN CA C 54.031 0.300 . 912 126 99 ASN CB C 37.442 0.300 . 913 126 99 ASN N N 123.922 0.300 . 914 127 100 ALA H H 7.507 0.020 . 915 127 100 ALA HA H 4.856 0.020 . 916 127 100 ALA HB H 1.092 0.020 . 917 127 100 ALA C C 177.179 0.300 . 918 127 100 ALA CA C 52.224 0.300 . 919 127 100 ALA CB C 21.406 0.300 . 920 127 100 ALA N N 119.565 0.300 . 921 128 101 TYR H H 8.566 0.020 . 922 128 101 TYR HA H 5.018 0.020 . 923 128 101 TYR HB2 H 2.614 0.020 . 924 128 101 TYR HB3 H 1.700 0.020 . 925 128 101 TYR HD1 H 6.844 0.020 . 926 128 101 TYR HD2 H 6.844 0.020 . 927 128 101 TYR HE1 H 6.650 0.020 . 928 128 101 TYR HE2 H 6.650 0.020 . 929 128 101 TYR C C 172.959 0.300 . 930 128 101 TYR CA C 56.560 0.300 . 931 128 101 TYR CB C 42.332 0.300 . 932 128 101 TYR CD1 C 133.211 0.300 . 933 128 101 TYR CE1 C 117.603 0.300 . 934 128 101 TYR N N 122.783 0.300 . 935 129 102 LEU H H 8.238 0.020 . 936 129 102 LEU HA H 4.611 0.020 . 937 129 102 LEU HB2 H 1.443 0.020 . 938 129 102 LEU HB3 H 0.973 0.020 . 939 129 102 LEU HG H 1.110 0.020 . 940 129 102 LEU HD1 H 0.355 0.020 . 941 129 102 LEU HD2 H 0.450 0.020 . 942 129 102 LEU C C 173.474 0.300 . 943 129 102 LEU CA C 54.224 0.300 . 944 129 102 LEU CB C 47.302 0.300 . 945 129 102 LEU CG C 26.750 0.300 . 946 129 102 LEU CD1 C 23.907 0.300 . 947 129 102 LEU CD2 C 25.978 0.300 . 948 129 102 LEU N N 125.760 0.300 . 949 130 103 GLN H H 9.154 0.020 . 950 130 103 GLN HA H 4.866 0.020 . 951 130 103 GLN HB2 H 1.680 0.020 . 952 130 103 GLN HB3 H 1.680 0.020 . 953 130 103 GLN HG2 H 2.411 0.020 . 954 130 103 GLN HG3 H 2.411 0.020 . 955 130 103 GLN C C 173.985 0.300 . 956 130 103 GLN CA C 54.458 0.300 . 957 130 103 GLN CB C 31.999 0.300 . 958 130 103 GLN CG C 33.763 0.300 . 959 130 103 GLN N N 124.288 0.300 . 960 131 104 GLN H H 8.434 0.020 . 961 131 104 GLN HA H 4.806 0.020 . 962 131 104 GLN HB2 H 2.011 0.020 . 963 131 104 GLN HB3 H 1.919 0.020 . 964 131 104 GLN C C 175.698 0.300 . 965 131 104 GLN CA C 54.340 0.300 . 966 131 104 GLN CB C 31.655 0.300 . 967 131 104 GLN CG C 34.597 0.300 . 968 131 104 GLN N N 122.563 0.300 . 969 132 105 VAL H H 9.131 0.020 . 970 132 105 VAL HA H 3.600 0.020 . 971 132 105 VAL HB H 2.285 0.020 . 972 132 105 VAL HG1 H 0.972 0.020 . 973 132 105 VAL HG2 H 0.972 0.020 . 974 132 105 VAL C C 175.598 0.300 . 975 132 105 VAL CA C 65.980 0.300 . 976 132 105 VAL CB C 30.372 0.300 . 977 132 105 VAL CG1 C 21.362 0.300 . 978 132 105 VAL CG2 C 21.715 0.300 . 979 132 105 VAL N N 121.871 0.300 . 980 133 106 ASP H H 8.381 0.020 . 981 133 106 ASP HA H 4.669 0.020 . 982 133 106 ASP HB2 H 2.780 0.020 . 983 133 106 ASP HB3 H 2.701 0.020 . 984 133 106 ASP C C 175.696 0.300 . 985 133 106 ASP CA C 54.151 0.300 . 986 133 106 ASP CB C 41.301 0.300 . 987 133 106 ASP N N 118.874 0.300 . 988 134 107 SER H H 7.544 0.020 . 989 134 107 SER HA H 4.658 0.020 . 990 134 107 SER HB2 H 3.754 0.020 . 991 134 107 SER HB3 H 3.754 0.020 . 992 134 107 SER C C 172.130 0.300 . 993 134 107 SER CA C 57.856 0.300 . 994 134 107 SER CB C 64.780 0.300 . 995 134 107 SER N N 113.654 0.300 . 996 135 108 ASN H H 8.453 0.020 . 997 135 108 ASN HA H 5.247 0.020 . 998 135 108 ASN HB2 H 2.718 0.020 . 999 135 108 ASN HB3 H 2.535 0.020 . 1000 135 108 ASN C C 173.135 0.300 . 1001 135 108 ASN CA C 52.700 0.300 . 1002 135 108 ASN CB C 41.679 0.300 . 1003 135 108 ASN N N 119.369 0.300 . 1004 136 109 ILE H H 8.604 0.020 . 1005 136 109 ILE HA H 4.412 0.020 . 1006 136 109 ILE HB H 1.615 0.020 . 1007 136 109 ILE HG12 H 1.411 0.020 . 1008 136 109 ILE HG13 H 1.037 0.020 . 1009 136 109 ILE HG2 H 0.762 0.020 . 1010 136 109 ILE HD1 H 0.757 0.020 . 1011 136 109 ILE C C 172.485 0.300 . 1012 136 109 ILE CA C 60.184 0.300 . 1013 136 109 ILE CB C 41.570 0.300 . 1014 136 109 ILE CG1 C 27.055 0.300 . 1015 136 109 ILE CG2 C 17.905 0.300 . 1016 136 109 ILE CD1 C 13.778 0.300 . 1017 136 109 ILE N N 119.897 0.300 . 1018 137 110 LYS H H 7.976 0.020 . 1019 137 110 LYS HA H 5.215 0.020 . 1020 137 110 LYS HB2 H 1.868 0.020 . 1021 137 110 LYS HB3 H 1.780 0.020 . 1022 137 110 LYS HG2 H 1.459 0.020 . 1023 137 110 LYS HG3 H 1.459 0.020 . 1024 137 110 LYS HD2 H 1.677 0.020 . 1025 137 110 LYS HD3 H 1.677 0.020 . 1026 137 110 LYS HE2 H 2.945 0.020 . 1027 137 110 LYS HE3 H 2.945 0.020 . 1028 137 110 LYS C C 175.871 0.300 . 1029 137 110 LYS CA C 54.344 0.300 . 1030 137 110 LYS CB C 36.365 0.300 . 1031 137 110 LYS CG C 24.610 0.300 . 1032 137 110 LYS CD C 29.705 0.300 . 1033 137 110 LYS CE C 42.138 0.300 . 1034 137 110 LYS N N 121.895 0.300 . 1035 138 111 GLY H H 8.213 0.020 . 1036 138 111 GLY HA2 H 4.134 0.020 . 1037 138 111 GLY HA3 H 4.000 0.020 . 1038 138 111 GLY CA C 45.608 0.300 . 1039 138 111 GLY N N 107.898 0.300 . 1040 139 112 ASP HA H 4.697 0.020 . 1041 139 112 ASP HB2 H 2.776 0.020 . 1042 139 112 ASP HB3 H 2.622 0.020 . 1043 139 112 ASP C C 176.304 0.300 . 1044 139 112 ASP CA C 56.916 0.300 . 1045 139 112 ASP CB C 41.660 0.300 . 1046 140 113 LYS H H 7.606 0.020 . 1047 140 113 LYS HA H 5.229 0.020 . 1048 140 113 LYS HB2 H 1.562 0.020 . 1049 140 113 LYS HB3 H 1.562 0.020 . 1050 140 113 LYS HG2 H 1.214 0.020 . 1051 140 113 LYS HG3 H 1.089 0.020 . 1052 140 113 LYS HD2 H 1.451 0.020 . 1053 140 113 LYS HD3 H 1.451 0.020 . 1054 140 113 LYS HE2 H 2.696 0.020 . 1055 140 113 LYS HE3 H 2.696 0.020 . 1056 140 113 LYS C C 174.991 0.300 . 1057 140 113 LYS CA C 55.492 0.300 . 1058 140 113 LYS CB C 35.198 0.300 . 1059 140 113 LYS CG C 24.712 0.300 . 1060 140 113 LYS CD C 29.501 0.300 . 1061 140 113 LYS CE C 41.832 0.300 . 1062 140 113 LYS N N 117.724 0.300 . 1063 141 114 ILE H H 9.133 0.020 . 1064 141 114 ILE HA H 4.428 0.020 . 1065 141 114 ILE HB H 1.421 0.020 . 1066 141 114 ILE HG12 H 1.214 0.020 . 1067 141 114 ILE HG13 H 0.768 0.020 . 1068 141 114 ILE HG2 H 0.683 0.020 . 1069 141 114 ILE HD1 H 0.458 0.020 . 1070 141 114 ILE C C 174.061 0.300 . 1071 141 114 ILE CA C 60.505 0.300 . 1072 141 114 ILE CB C 43.365 0.300 . 1073 141 114 ILE CG1 C 26.750 0.300 . 1074 141 114 ILE CG2 C 17.462 0.300 . 1075 141 114 ILE CD1 C 14.902 0.300 . 1076 141 114 ILE N N 126.060 0.300 . 1077 142 115 THR H H 8.728 0.020 . 1078 142 115 THR HA H 4.904 0.020 . 1079 142 115 THR HB H 3.871 0.020 . 1080 142 115 THR HG2 H 0.830 0.020 . 1081 142 115 THR C C 172.729 0.300 . 1082 142 115 THR CA C 61.971 0.300 . 1083 142 115 THR CB C 69.700 0.300 . 1084 142 115 THR N N 121.458 0.300 . 1085 143 116 TYR H H 9.251 0.020 . 1086 143 116 TYR HA H 4.721 0.020 . 1087 143 116 TYR HB2 H 2.785 0.020 . 1088 143 116 TYR HB3 H 2.613 0.020 . 1089 143 116 TYR HD1 H 6.452 0.020 . 1090 143 116 TYR HD2 H 6.452 0.020 . 1091 143 116 TYR HE1 H 6.672 0.020 . 1092 143 116 TYR HE2 H 6.672 0.020 . 1093 143 116 TYR CA C 56.828 0.300 . 1094 143 116 TYR CB C 41.273 0.300 . 1095 143 116 TYR CD1 C 132.266 0.300 . 1096 143 116 TYR N N 126.922 0.300 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details '70 ms NOESy on labeled LptA, 1.2 equiv. unlabelled Thanatin' _Experiment_label '3D 1H-13C NOESY aliphatic' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 1 H C 2 C H-aliphatic stop_ _Sample_label $sample_2 _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 34261 >> _Spectral_peak_list.ID 1 >> _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.Experiment_ID 14 >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details '70 ms NOESy on labeled LptA, 1.2 equiv. unlabelled Thanatin' >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >>#FORMAT xeasy3D >>#INAME 1 H >>#INAME 2 HC >>#INAME 3 C >>#SPECTRUM C13NOESY H HC C >> 2 1.569 2.003 31.707 4 U 6.919E+04 0.000E+00 a 0 0 0 0 >> 3 2.983 5.542 56.110 3 U 4.728E+04 0.000E+00 a 0 3465 3466 2747 #QU 0.696 #SUP 0.70 >> 4 9.140 5.542 56.055 3 U 4.687E+04 0.000E+00 a 0 2373 3466 2747 #QU 0.985 #SUP 0.98 >> 5 -0.200 0.391 14.458 3 U 7.657E+04 0.000E+00 a 0 3242 3248 3244 #QU 0.930 #SUP 0.93 >> 6 1.497 0.393 14.407 3 U 5.129E+04 0.000E+00 a 0 3250 3248 3244 #QU 0.965 #SUP 0.96 >> 7 1.013 0.391 14.452 3 U 6.742E+04 0.000E+00 a 0 3338 3248 3244 #QU 0.887 #SUP 0.89 >> 8 0.739 0.391 14.388 3 U 2.391E+05 0.000E+00 a 0 3249 3248 3244 #VC 0.28470 #QU 0.681 #SUP 0.94 >> 3374 3248 3244 #VC 0.36828 #QU 0.251 #SUP 0.94 >> 4311 3248 3244 #VC 0.34702 #QU 0.747 #SUP 0.94 >> 9 4.684 2.777 41.549 3 U 7.681E+04 0.000E+00 a 0 2756 3500 2444 #VC 0.36870 #QU 0.823 #SUP 1.00 >> 3676 3674 3675 #VC 0.42689 #QU 0.953 #SUP 1.00 >> 3541 3564 2510 #VC 0.20441 #QU 0.456 #SUP 1.00 >> 10 1.466 2.678 41.763 3 U 1.507E+05 0.000E+00 a 0 3638 3529 3524 #QU 0.790 #SUP 0.79 >> 11 1.169 2.678 41.693 3 U 1.228E+05 0.000E+00 a 0 3310 3309 3306 #QU 0.743 #SUP 0.74 >> 12 0.780 2.678 41.697 3 U 9.558E+04 0.000E+00 a 0 3237 3309 3306 #QU 0.670 #SUP 0.67 >> 15 2.213 0.685 21.417 4 U 4.305E+04 0.000E+00 a 0 0 0 0 >> 16 2.082 0.687 21.357 4 U 4.674E+04 0.000E+00 a 0 0 0 0 >> 19 1.642 0.691 21.386 3 U 1.161E+05 0.000E+00 a 0 3396 3435 3439 #VC 0.46688 #QU 0.553 #SUP 0.98 >> 3437 3435 3439 #VC 0.53312 #QU 0.956 #SUP 0.98 >> 20 1.483 0.761 21.256 4 U 9.970E+04 0.000E+00 a 0 0 0 0 >> 21 9.669 0.759 21.264 3 U 4.808E+04 0.000E+00 a 0 1498 3470 3472 #QU 0.524 #SUP 0.52 >> 22 4.723 0.758 21.473 3 U 6.726E+04 0.000E+00 a 0 3151 3470 3472 #QU 0.897 #SUP 0.90 >> 23 3.748 4.820 52.211 3 U 7.061E+04 0.000E+00 a 0 3207 3408 2451 #QU 0.998 #SUP 1.00 >> 24 1.708 4.810 52.262 4 U 3.931E+04 0.000E+00 a 0 0 0 0 >> 25 1.495 4.846 52.384 3 U 3.851E+04 0.000E+00 a 0 2970 3153 2527 #VC 0.60789 #QU 0.824 #SUP 0.89 >> 3217 3153 2527 #VC 0.39211 #QU 0.385 #SUP 0.89 >> 26 1.288 4.824 52.125 4 U 9.597E+04 0.000E+00 a 0 0 0 0 >> 27 1.097 4.858 52.414 3 U 4.609E+04 0.000E+00 a 0 3276 3119 2521 #VC 0.28169 #QU 0.232 #SUP 0.95 >> 3195 3153 2527 #VC 0.71831 #QU 0.941 #SUP 0.95 >> 28 8.904 4.837 52.209 3 U 5.409E+04 0.000E+00 a 0 1019 3119 2521 #QU 0.678 #SUP 0.68 >> 29 8.570 4.868 52.362 3 U 5.372E+04 0.000E+00 a 0 1564 3153 2527 #QU 0.913 #SUP 0.91 >> 30 0.386 0.726 20.682 4 U 9.150E+04 0.000E+00 a 0 0 0 0 >> 31 1.141 0.722 20.657 4 U 8.314E+04 0.000E+00 a 0 0 0 0 >> 32 7.570 0.723 20.503 4 U 4.943E+04 0.000E+00 a 0 0 0 0 >> 33 7.711 5.032 56.427 3 U 6.144E+04 0.000E+00 a 0 1055 3147 2471 #VC 0.50304 #QU 0.949 #SUP 1.00 >> 1078 3147 2471 #VC 0.49696 #QU 0.938 #SUP 1.00 >> 34 1.290 4.784 51.561 3 U 8.056E+04 0.000E+00 a 0 3321 3099 2431 #QU 0.797 #SUP 0.80 >> 36 8.381 4.765 51.252 3 U 3.807E+04 0.000E+00 a 0 641 3099 2431 #QU 0.959 #SUP 0.96 >> 37 -0.191 0.758 20.974 4 U 5.396E+04 0.000E+00 a 0 0 0 0 >> 38 4.273 0.771 20.968 3 U 3.306E+04 0.000E+00 a 0 3170 3285 3283 #VC 0.31323 #QU 0.255 #SUP 0.65 >> 3094 3285 3283 #VC 0.68677 #QU 0.535 #SUP 0.65 >> 39 1.960 0.764 21.120 3 U 1.965E+05 0.000E+00 a 0 3284 3285 3283 #VC 0.31579 #QU 0.526 #SUP 0.86 >> 3328 3285 3283 #VC 0.33253 #QU 0.275 #SUP 0.86 >> 4046 4047 4288 #VC 0.35169 #QU 0.585 #SUP 0.86 >> 40 1.662 0.718 21.177 3 U 1.449E+05 0.000E+00 a 0 3212 3214 3216 #VC 0.74634 #QU 0.849 #SUP 0.89 >> 3437 3435 3439 #VC 0.25366 #QU 0.288 #SUP 0.89 >> 41 8.787 0.719 21.176 3 U 4.599E+04 0.000E+00 a 0 2671 3214 3216 #QU 0.823 #SUP 0.82 >> 42 8.427 0.771 21.008 3 U 7.660E+04 0.000E+00 a 0 128 3285 3283 #QU 0.793 #SUP 0.79 >> 43 5.190 0.766 21.092 3 U 4.448E+04 0.000E+00 a 0 3126 3285 3283 #VC 0.50914 #QU 0.287 #SUP 0.66 >> 3113 3285 3283 #VC 0.49086 #QU 0.524 #SUP 0.66 >> 44 4.951 0.723 21.103 3 U 9.722E+04 0.000E+00 a 0 3159 3214 3216 #QU 0.837 #SUP 0.84 >> 45 4.909 0.759 21.010 3 U 1.044E+05 0.000E+00 a 0 3159 3214 3216 #QU 0.544 #SUP 0.54 >> 46 0.460 1.498 29.362 4 U 4.116E+04 0.000E+00 a 0 0 0 0 >> 47 2.696 1.435 29.360 3 U 5.897E+04 0.000E+00 a 0 3309 3639 3308 #VC 0.51263 #QU 0.902 #SUP 0.99 >> 3529 3638 3525 #VC 0.48737 #QU 0.858 #SUP 0.99 >> 51 3.605 0.966 21.592 3 U 1.040E+05 0.000E+00 a 0 3109 3490 3498 #QU 0.889 #SUP 0.89 >> 52 2.275 0.966 21.640 3 U 1.785E+05 0.000E+00 a 0 3489 3490 3498 #QU 0.809 #SUP 0.81 >> 53 1.686 0.970 21.748 4 U 4.340E+04 0.000E+00 a 0 0 0 0 >> 54 1.567 0.972 21.734 3 U 3.760E+04 0.000E+00 a 0 3414 3490 3498 #QU 0.221 #SUP 0.22 >> 57 9.152 0.970 21.779 3 U 3.539E+04 0.000E+00 a 0 1645 3490 3498 #QU 0.517 #SUP 0.52 >> 58 7.260 0.999 21.789 4 U 3.541E+04 0.000E+00 a 0 0 0 0 >> 59 4.845 1.026 21.520 3 U 6.761E+04 0.000E+00 a 0 3139 3169 3167 #QU 0.843 #SUP 0.84 >> 60 4.711 0.992 21.876 4 U 5.774E+04 0.000E+00 a 0 0 0 0 #QU 0.156 >> 61 3.663 4.366 46.683 3 U 8.985E+04 0.000E+00 a 0 3278 3279 2392 #QU 0.916 #SUP 0.92 >> 62 4.457 0.651 16.102 3 U 3.789E+04 0.000E+00 a 0 3144 3299 3301 #QU 0.886 #SUP 0.89 >> 63 2.318 0.652 16.047 3 U 6.163E+04 0.000E+00 a 0 3300 3299 3301 #QU 0.962 #SUP 0.96 >> 65 6.613 0.651 16.051 4 U 4.651E+04 0.000E+00 a 0 0 0 0 #QU 0.188 >> 66 0.372 1.472 34.904 3 U 7.373E+04 0.000E+00 a 0 3467 3313 2711 #QU 0.957 #SUP 0.96 >> 68 0.993 1.426 47.443 3 U 4.888E+04 0.000E+00 a 0 3478 3477 2478 #QU 0.720 #SUP 0.72 >> 69 1.398 4.387 63.203 3 U 5.948E+04 0.000E+00 a 0 3296 3115 2501 #QU 0.653 #SUP 0.65 >> 70 0.763 4.432 63.013 3 U 4.996E+04 0.000E+00 a 0 3286 3096 2511 #VC 0.30572 #QU 0.565 #SUP 0.93 >> 3285 3096 2511 #VC 0.37111 #QU 0.686 #SUP 0.93 >> 4047 3166 2987 #VC 0.18611 #QU 0.340 #SUP 0.93 >> 4316 3166 2987 #VC 0.13706 #QU 0.249 #SUP 0.93 >> 71 8.468 4.424 62.925 3 U 6.110E+04 0.000E+00 a 0 145 3166 2987 #VC 0.28750 #QU 0.495 #SUP 0.94 >> 128 3096 2511 #VC 0.24233 #QU 0.418 #SUP 0.94 >> 1009 2993 2990 #VC 0.47017 #QU 0.810 #SUP 0.94 >> 72 4.947 4.428 63.007 3 U 9.117E+04 0.000E+00 a 0 3107 2993 2990 #QU 0.280 #SUP 0.28 >> 73 8.792 5.541 56.662 3 U 4.943E+04 0.000E+00 a 0 960 3118 2419 #QU 0.982 #SUP 0.98 >> 74 1.280 4.445 51.978 3 U 4.825E+04 0.000E+00 a 0 3694 3696 3697 #QU 0.970 #SUP 0.97 >> 75 2.641 4.795 52.867 3 U 5.849E+04 0.000E+00 a 0 3261 3259 2457 #VC 0.55582 #QU 0.933 #SUP 0.98 >> 3260 3259 2457 #VC 0.44418 #QU 0.746 #SUP 0.98 >> 76 2.211 1.882 31.403 3 U 2.051E+05 0.000E+00 a 0 3425 3426 3421 #QU 0.710 #SUP 0.71 >> 77 1.131 -0.218 16.093 3 U 4.582E+04 0.000E+00 a 0 3251 3242 3243 #QU 0.948 #SUP 0.95 >> 78 0.746 -0.215 16.131 3 U 1.660E+05 0.000E+00 a 0 3249 3242 3243 #VC 0.23934 #QU 0.585 #SUP 0.89 >> 3286 3242 3243 #VC 0.36354 #QU 0.646 #SUP 0.89 >> 3288 3242 3243 #VC 0.39712 #QU 0.241 #SUP 0.89 >> 79 0.403 -0.214 16.071 3 U 8.327E+04 0.000E+00 a 0 3248 3242 3243 #QU 0.986 #SUP 0.99 >> 80 4.915 -0.215 16.117 3 U 4.220E+04 0.000E+00 a 0 3252 3242 3243 #QU 0.936 #SUP 0.94 >> 81 2.347 4.035 57.113 4 U 4.939E+04 0.000E+00 a 0 0 0 0 >> 82 2.185 4.038 57.122 3 U 6.956E+04 0.000E+00 a 0 3658 3657 3637 #QU 0.945 #SUP 0.94 >> 84 9.436 4.065 57.301 3 U 5.531E+04 0.000E+00 a 0 834 3103 2429 #QU 0.923 #SUP 0.92 >> 86 0.766 1.527 42.969 3 U 4.067E+04 0.000E+00 a 0 3288 3320 2493 #VC 0.38992 #QU 0.481 #SUP 0.81 >> 3319 3320 2493 #VC 0.35490 #QU 0.475 #SUP 0.81 >> 3470 3217 2482 #VC 0.25518 #QU 0.295 #SUP 0.81 >> 87 0.869 5.604 59.966 3 U 3.771E+04 0.000E+00 a 0 3330 3100 2495 #VC 0.26838 #QU 0.676 #SUP 1.00 >> 3329 3100 2495 #VC 0.36191 #QU 0.911 #SUP 1.00 >> 3336 3100 2495 #VC 0.36971 #QU 0.866 #SUP 1.00 >> 88 9.790 5.598 59.957 3 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6.670E+04 0.000E+00 a 0 1554 3195 2528 #QU 0.641 #SUP 0.64 >> 164 6.657 1.075 21.355 4 U 4.591E+04 0.000E+00 a 0 0 0 0 >> 165 4.935 1.083 21.559 4 U 9.985E+04 0.000E+00 a 0 0 0 0 >> 166 4.894 1.074 21.567 3 U 1.014E+05 0.000E+00 a 0 3153 3195 2528 #QU 0.427 #SUP 0.43 >> 167 2.050 1.650 32.840 3 U 1.141E+05 0.000E+00 a 0 3226 3227 2986 #VC 0.69239 #QU 0.807 #SUP 0.88 >> 4209 4210 4303 #VC 0.30761 #QU 0.358 #SUP 0.88 >> 169 0.758 4.451 63.007 3 U 5.044E+04 0.000E+00 a 0 3286 3096 2511 #VC 0.32207 #QU 0.762 #SUP 0.97 >> 3285 3096 2511 #VC 0.29832 #QU 0.706 #SUP 0.97 >> 4047 4205 4298 #VC 0.21014 #QU 0.474 #SUP 0.97 >> 4316 4205 4298 #VC 0.16946 #QU 0.318 #SUP 0.97 >> 170 8.777 4.448 63.132 3 U 4.315E+04 0.000E+00 a 0 459 3096 2511 #QU 0.966 #SUP 0.97 >> 171 4.450 4.932 53.270 3 U 5.706E+04 0.000E+00 a 0 2993 3380 2565 #QU 0.779 #SUP 0.78 >> 173 0.681 1.698 39.053 3 U 3.776E+04 0.000E+00 a 0 3201 3200 2453 #VC 0.41704 #QU 0.781 #SUP 0.93 >> 4311 3200 2453 #VC 0.22538 #QU 0.269 #SUP 0.93 >> 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3 U 9.268E+04 0.000E+00 a 0 3237 3239 3234 #VC 0.20444 #QU 0.616 #SUP 1.00 >> 3238 3239 3234 #VC 0.19169 #QU 0.578 #SUP 1.00 >> 3509 3506 3507 #VC 0.30077 #QU 0.906 #SUP 1.00 >> 3512 3506 3507 #VC 0.30309 #QU 0.913 #SUP 1.00 >> 285 8.555 5.436 59.778 3 U 5.049E+04 0.000E+00 a 0 511 3128 2413 #QU 0.958 #SUP 0.96 >> 286 1.451 1.868 33.074 4 U 8.015E+04 0.000E+00 a 0 0 0 0 >> 287 1.223 4.138 68.456 3 U 4.714E+04 0.000E+00 a 0 3594 3597 3596 #QU 0.952 #SUP 0.95 >> 288 1.610 0.457 14.972 3 U 3.564E+04 0.000E+00 a 0 3505 3535 3536 #QU 0.529 #SUP 0.53 >> 289 1.432 0.458 14.917 3 U 8.873E+04 0.000E+00 a 0 3531 3535 3536 #QU 0.985 #SUP 0.98 >> 290 1.079 0.457 14.884 3 U 9.603E+04 0.000E+00 a 0 3195 3535 3536 #QU 0.708 #SUP 0.71 >> 291 8.239 0.459 15.003 3 U 3.970E+04 0.000E+00 a 0 1744 3535 3536 #QU 0.799 #SUP 0.80 >> 292 5.225 0.459 14.971 3 U 3.512E+04 0.000E+00 a 0 3102 3535 3536 #QU 0.542 #SUP 0.54 >> 308 0.989 2.267 30.441 3 U 9.634E+04 0.000E+00 a 0 3490 3489 2422 #QU 0.770 #SUP 0.77 >> 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2537 #VC 0.24096 #QU 0.279 #SUP 0.67 >> 3213 3131 2548 #VC 0.75904 #QU 0.543 #SUP 0.67 >> 323 9.477 4.990 61.131 3 U 4.747E+04 0.000E+00 a 0 713 3130 2489 #QU 0.977 #SUP 0.98 >> 325 8.985 4.959 61.317 3 U 4.395E+04 0.000E+00 a 0 744 3131 2548 #QU 0.801 #SUP 0.80 >> 326 0.804 1.124 21.894 4 U 1.179E+05 0.000E+00 a 0 0 0 0 >> 327 0.785 1.173 22.268 3 U 1.289E+05 0.000E+00 a 0 3285 3272 3269 #QU 0.401 #SUP 0.40 >> 328 3.969 1.121 21.844 3 U 9.931E+04 0.000E+00 a 0 3274 3271 3270 #QU 0.792 #SUP 0.79 >> 329 2.695 1.173 22.268 4 U 3.522E+04 0.000E+00 a 0 0 0 0 >> 332 1.480 1.141 22.232 3 U 1.245E+05 0.000E+00 a 0 3327 3272 3269 #QU 0.237 #SUP 0.24 >> 333 1.468 1.124 21.781 4 U 1.367E+05 0.000E+00 a 0 0 0 0 >> 334 8.933 1.120 21.636 3 U 5.628E+04 0.000E+00 a 0 1520 3271 3270 #QU 0.602 #SUP 0.60 >> 335 8.751 1.123 21.695 3 U 5.760E+04 0.000E+00 a 0 1032 3276 3277 #VC 0.46361 #QU 0.591 #SUP 0.87 >> 1533 3271 3270 #VC 0.53639 #QU 0.684 #SUP 0.87 >> 336 8.564 1.176 22.289 4 U 3.399E+04 0.000E+00 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>> 375 4.140 1.205 21.076 3 U 9.332E+04 0.000E+00 a 0 3597 3594 3595 #QU 0.901 #SUP 0.90 >> 378 1.721 3.013 42.317 3 U 1.392E+05 0.000E+00 a 0 3379 3384 3387 #QU 0.726 #SUP 0.73 >> 379 1.435 3.015 42.329 3 U 7.961E+04 0.000E+00 a 0 3389 3384 3387 #QU 0.784 #SUP 0.78 >> 381 0.866 1.601 44.336 3 U 5.012E+04 0.000E+00 a 0 3617 3618 2980 #QU 0.953 #SUP 0.95 >> 384 1.175 5.346 55.045 3 U 3.619E+04 0.000E+00 a 0 3310 3116 2492 #QU 0.804 #SUP 0.80 >> 385 9.536 5.350 54.995 3 U 4.849E+04 0.000E+00 a 0 596 3116 2492 #QU 0.996 #SUP 1.00 >> 386 0.785 1.705 28.396 3 U 6.936E+04 0.000E+00 a 0 3588 3589 3230 #VC 0.36773 #QU 0.792 #SUP 0.99 >> 4316 3589 3230 #VC 0.44322 #QU 0.953 #SUP 0.99 >> 4066 3589 3230 #VC 0.18905 #QU 0.230 #SUP 0.99 >> 388 2.211 3.058 44.250 3 U 4.057E+04 0.000E+00 a 0 3177 3176 2426 #QU 0.689 #SUP 0.69 >> 389 4.476 0.015 22.524 3 U 4.006E+04 0.000E+00 a 0 3158 3265 3267 #QU 0.769 #SUP 0.77 >> 390 3.760 0.064 22.453 3 U 5.279E+04 0.000E+00 a 0 3140 3458 3461 #QU 0.987 #SUP 0.99 >> 391 1.236 0.064 22.431 3 U 4.571E+04 0.000E+00 a 0 3453 3458 3461 #QU 0.957 #SUP 0.96 >> 392 0.780 0.065 22.507 3 U 7.213E+04 0.000E+00 a 0 3588 3458 3461 #VC 0.31707 #QU 0.423 #SUP 0.94 >> 4316 3458 3461 #VC 0.68293 #QU 0.899 #SUP 0.94 >> 393 0.618 0.014 22.476 3 U 1.152E+05 0.000E+00 a 0 3266 3265 3267 #QU 0.803 #SUP 0.80 >> 394 0.534 0.064 22.404 3 U 1.180E+05 0.000E+00 a 0 3457 3458 3461 #QU 0.896 #SUP 0.90 >> 395 1.025 1.489 27.842 3 U 8.582E+04 0.000E+00 a 0 3338 3369 3371 #VC 0.43789 #QU 0.318 #SUP 0.63 >> 4057 4088 4219 #VC 0.56211 #QU 0.450 #SUP 0.63 >> 396 0.754 1.490 28.576 3 U 1.012E+05 0.000E+00 a 0 4311 3250 3245 #QU 0.420 #SUP 0.42 >> 397 2.138 1.777 33.947 3 U 5.131E+04 0.000E+00 a 0 3587 3586 2476 #QU 0.335 #SUP 0.34 >> 416 8.783 4.929 61.630 3 U 7.805E+04 0.000E+00 a 0 2671 3159 2537 #QU 0.986 #SUP 0.99 >> 450 0.738 4.415 60.287 3 U 4.065E+04 0.000E+00 a 0 3509 3155 2517 #VC 0.36163 #QU 0.839 #SUP 0.99 >> 3512 3155 2517 #VC 0.38887 #QU 0.902 #SUP 0.99 >> 3538 3532 2507 #VC 0.24950 #QU 0.579 #SUP 0.99 >> 452 7.968 4.401 60.147 3 U 5.626E+04 0.000E+00 a 0 1718 3155 2517 #QU 0.948 #SUP 0.95 >> 453 4.566 3.832 45.423 3 U 1.069E+05 0.000E+00 a 0 3652 3653 3650 #VC 0.59947 #QU 0.783 #SUP 0.90 >> 3378 3377 2394 #VC 0.40053 #QU 0.523 #SUP 0.90 >> 456 0.864 1.601 24.767 4 U 9.731E+04 0.000E+00 a 0 0 0 0 >> 458 1.767 0.820 25.298 4 U 7.449E+04 0.000E+00 a 0 0 0 0 >> 459 1.581 0.838 25.126 4 U 3.061E+05 0.000E+00 a 0 0 0 0 >> 463 8.458 5.254 55.020 3 U 4.694E+04 0.000E+00 a 0 2144 3255 3256 #QU 0.985 #SUP 0.99 >> 464 4.183 4.834 46.054 3 U 5.371E+04 0.000E+00 a 0 3444 3445 2397 #QU 0.642 #SUP 0.64 >> 466 1.813 4.270 56.264 4 U 9.691E+04 0.000E+00 a 0 0 0 0 >> 467 1.777 4.208 56.524 4 U 8.663E+04 0.000E+00 a 0 0 0 0 >> 469 0.917 2.127 31.989 4 U 4.260E+04 0.000E+00 a 0 0 0 0 >> 470 4.440 0.673 17.622 3 U 5.047E+04 0.000E+00 a 0 3532 3534 3540 #QU 0.884 #SUP 0.88 >> 471 1.705 0.661 17.564 3 U 9.617E+04 0.000E+00 a 0 3200 3201 3231 #VC 0.49590 #QU 0.894 #SUP 0.99 >> 3589 3201 3231 #VC 0.50410 #QU 0.908 #SUP 0.99 >> 472 1.426 0.674 17.489 3 U 1.235E+05 0.000E+00 a 0 3531 3534 3540 #QU 0.975 #SUP 0.97 >> 473 1.199 0.672 17.543 3 U 5.745E+04 0.000E+00 a 0 3537 3534 3540 #QU 0.893 #SUP 0.89 >> 474 1.013 0.672 17.515 3 U 8.165E+04 0.000E+00 a 0 3510 3534 3540 #QU 0.341 #SUP 0.34 >> 475 9.269 0.661 17.515 3 U 4.112E+04 0.000E+00 a 0 107 3201 3231 #QU 0.875 #SUP 0.87 >> 505 1.225 4.415 54.441 3 U 6.277E+04 0.000E+00 a 0 3666 3665 3669 #QU 0.894 #SUP 0.89 >> 506 1.494 0.446 25.258 3 U 1.717E+05 0.000E+00 a 0 3217 3220 3223 #VC 0.53568 #QU 0.769 #SUP 0.92 >> 3218 3220 3223 #VC 0.46432 #QU 0.666 #SUP 0.92 >> 508 9.663 0.445 25.127 3 U 5.127E+04 0.000E+00 a 0 1498 3220 3223 #QU 0.690 #SUP 0.69 >> 509 4.906 0.446 25.220 3 U 3.629E+04 0.000E+00 a 0 3138 3220 3223 #QU 0.974 #SUP 0.97 >> 510 9.547 4.294 53.942 3 U 4.583E+04 0.000E+00 a 0 427 3094 2497 #QU 0.987 #SUP 0.99 >> 511 8.433 4.297 54.051 3 U 3.936E+04 0.000E+00 a 0 128 3094 2497 #QU 0.962 #SUP 0.96 >> 512 0.718 1.636 33.772 3 U 5.381E+04 0.000E+00 a 0 3435 3437 2428 #QU 0.752 #SUP 0.75 >> 514 0.954 1.463 27.440 4 U 6.949E+04 0.000E+00 a 0 0 0 0 >> 516 0.767 1.445 27.372 3 U 9.910E+04 0.000E+00 a 0 3237 3239 3234 #VC 0.49913 #QU 0.971 #SUP 1.00 >> 3238 3239 3234 #VC 0.50087 #QU 0.975 #SUP 1.00 >> 517 8.698 5.460 55.323 3 U 3.872E+04 0.000E+00 a 0 1261 3149 2407 #QU 0.918 #SUP 0.92 >> 518 0.802 1.933 31.945 3 U 6.337E+04 0.000E+00 a 0 4047 4046 4255 #VC 0.40883 #QU 0.632 #SUP 0.97 >> 4316 4046 4255 #VC 0.59117 #QU 0.914 #SUP 0.97 >> 519 0.061 0.737 14.006 3 U 3.636E+04 0.000E+00 a 0 3458 3374 3373 #QU 0.309 #SUP 0.31 >> 520 1.916 0.730 13.785 3 U 6.854E+04 0.000E+00 a 0 3367 3374 3373 #QU 0.684 #SUP 0.68 >> 522 1.579 0.731 13.411 3 U 1.679E+05 0.000E+00 a 0 3505 3512 3511 #QU 0.217 #SUP 0.22 >> 523 1.439 0.732 13.724 3 U 2.164E+05 0.000E+00 a 0 3506 3512 3511 #QU 0.494 #SUP 0.49 >> 524 6.777 0.734 13.824 3 U 4.601E+04 0.000E+00 a 0 3571 3374 3373 #QU 0.799 #SUP 0.80 >> 525 3.872 0.792 21.572 3 U 4.289E+04 0.000E+00 a 0 4337 4047 4288 #QU 0.462 #SUP 0.46 >> 526 1.681 2.059 27.758 4 U 5.226E+04 0.000E+00 a 0 0 0 0 >> 528 7.189 4.323 55.514 3 U 3.644E+04 0.000E+00 a 0 2179 3451 2473 #QU 0.796 #SUP 0.80 >> 529 4.248 2.995 37.503 3 U 3.824E+04 0.000E+00 a 0 3093 3476 2500 #QU 0.854 #SUP 0.85 >> 530 2.099 0.906 21.080 4 U 5.979E+04 0.000E+00 a 0 0 0 0 >> 531 1.050 3.752 69.927 3 U 3.869E+04 0.000E+00 a 0 3169 3168 2715 #QU 0.960 #SUP 0.96 >> 532 5.460 2.926 44.161 3 U 4.261E+04 0.000E+00 a 0 2971 2972 2398 #QU 0.872 #SUP 0.87 >> 534 3.853 4.539 45.477 3 U 1.117E+05 0.000E+00 a 0 3653 3652 3650 #VC 0.39699 #QU 0.658 #SUP 1.00 >> 3377 3378 2394 #VC 0.60301 #QU 0.999 #SUP 1.00 >> 536 1.846 4.333 56.088 4 U 6.620E+04 0.000E+00 a 0 0 0 0 >> 537 1.765 4.318 56.134 4 U 6.448E+04 0.000E+00 a 0 0 0 0 >> 538 1.584 4.329 56.009 4 U 4.675E+04 0.000E+00 a 0 0 0 0 >> 539 1.181 1.505 36.137 3 U 6.103E+04 0.000E+00 a 0 3310 3305 2491 #QU 0.456 #SUP 0.46 >> 540 0.375 0.896 22.556 4 U 5.800E+04 0.000E+00 a 0 0 0 0 >> 541 2.150 0.897 22.466 4 U 6.391E+04 0.000E+00 a 0 0 0 0 >> 542 6.673 0.894 22.579 4 U 4.243E+04 0.000E+00 a 0 0 0 0 >> 543 6.477 0.899 22.699 4 U 3.653E+04 0.000E+00 a 0 0 0 0 >> 544 0.861 1.956 37.083 3 U 3.969E+04 0.000E+00 a 0 3330 3328 2496 #VC 0.50555 #QU 0.703 #SUP 0.91 >> 3329 3328 2496 #VC 0.49445 #QU 0.687 #SUP 0.91 >> 545 3.727 2.111 26.824 3 U 3.770E+04 0.000E+00 a 0 3207 3208 3417 #QU 0.547 #SUP 0.55 >> 546 4.385 3.615 46.810 3 U 6.721E+04 0.000E+00 a 0 3295 3294 2406 #QU 0.804 #SUP 0.80 >> 547 2.203 5.361 54.118 3 U 4.335E+04 0.000E+00 a 0 3443 3135 2441 #QU 0.561 #SUP 0.56 >> 548 2.014 5.360 54.184 3 U 4.961E+04 0.000E+00 a 0 3441 3135 2441 #VC 0.56454 #QU 0.928 #SUP 0.98 >> 3447 3137 2562 #VC 0.43546 #QU 0.716 #SUP 0.98 >> 549 9.287 5.368 54.176 3 U 5.309E+04 0.000E+00 a 0 1237 3135 2441 #QU 0.966 #SUP 0.97 >> 550 8.976 5.352 54.039 3 U 6.157E+04 0.000E+00 a 0 1299 3137 2562 #QU 0.745 #SUP 0.74 >> 552 2.084 3.725 50.466 3 U 4.903E+04 0.000E+00 a 0 3196 3229 3224 #VC 0.40968 #QU 0.356 #SUP 0.69 >> 3226 3229 3224 #VC 0.29349 #QU 0.307 #SUP 0.69 >> 3209 3207 3416 #VC 0.29683 #QU 0.311 #SUP 0.69 >> 556 4.835 3.729 50.452 3 U 3.767E+04 0.000E+00 a 0 3408 3207 3416 #VC 0.62037 #QU 0.707 #SUP 0.83 >> 2997 3207 3416 #VC 0.37963 #QU 0.433 #SUP 0.83 >> 558 0.629 1.568 33.988 3 U 4.673E+04 0.000E+00 a 0 3266 3264 2720 #QU 0.919 #SUP 0.92 >> 559 0.033 1.561 33.980 3 U 4.052E+04 0.000E+00 a 0 3265 3264 2720 #QU 0.991 #SUP 0.99 >> 560 4.898 5.238 52.853 3 U 5.710E+04 0.000E+00 a 0 3165 3154 2569 #QU 0.479 #SUP 0.48 >> 561 8.930 5.231 53.130 3 U 6.551E+04 0.000E+00 a 0 1299 3120 2423 #QU 0.649 #SUP 0.65 >> 562 8.610 5.243 52.727 3 U 4.607E+04 0.000E+00 a 0 1697 3154 2569 #QU 0.993 #SUP 0.99 >> 564 8.270 5.168 59.498 3 U 4.958E+04 0.000E+00 a 0 617 3145 2494 #QU 0.996 #SUP 1.00 >> 565 2.070 1.832 30.711 4 U 1.667E+05 0.000E+00 a 0 0 0 0 >> 566 2.069 1.749 30.603 4 U 1.896E+05 0.000E+00 a 0 0 0 0 >> 567 8.234 5.015 56.669 3 U 4.784E+04 0.000E+00 a 0 1587 3122 2566 #VC 0.58412 #QU 0.984 #SUP 0.99 >> 1744 3122 2566 #VC 0.41588 #QU 0.582 #SUP 0.99 >> 568 4.851 4.165 46.031 3 U 5.002E+04 0.000E+00 a 0 3445 3444 2397 #QU 0.988 #SUP 0.99 >> 571 2.226 4.264 63.864 3 U 5.253E+04 0.000E+00 a 0 3425 3423 3420 #QU 0.988 #SUP 0.99 >> 572 1.898 4.262 63.922 3 U 4.336E+04 0.000E+00 a 0 3426 3423 3420 #VC 0.51282 #QU 0.948 #SUP 0.99 >> 3428 3423 3420 #VC 0.48718 #QU 0.901 #SUP 0.99 >> 573 3.189 2.783 37.192 3 U 5.712E+04 0.000E+00 a 0 3405 3406 3407 #QU 0.811 #SUP 0.81 >> 574 1.578 0.014 22.466 3 U 9.543E+04 0.000E+00 a 0 3631 3265 3267 #VC 0.43763 #QU 0.521 #SUP 0.90 >> 3264 3265 3267 #VC 0.56237 #QU 0.797 #SUP 0.90 >> 575 0.846 0.013 22.527 3 U 5.480E+04 0.000E+00 a 0 3617 3265 3267 #VC 0.55759 #QU 0.702 #SUP 0.81 >> 3339 3265 3267 #VC 0.44241 #QU 0.360 #SUP 0.81 >> 576 0.590 -0.007 22.252 4 U 9.432E+04 0.000E+00 a 0 0 0 0 >> 577 0.322 0.072 22.635 4 U 3.382E+04 0.000E+00 a 0 0 0 0 >> 579 8.587 4.869 62.653 3 U 5.029E+04 0.000E+00 a 0 1205 2997 2995 #QU 0.959 #SUP 0.96 >> 581 1.558 0.829 15.606 3 U 9.641E+04 0.000E+00 a 0 3320 3318 3316 #QU 0.916 #SUP 0.92 >> 582 1.272 0.831 15.654 3 U 1.037E+05 0.000E+00 a 0 3383 3318 3316 #QU 0.553 #SUP 0.55 >> 583 8.286 0.830 15.690 3 U 4.402E+04 0.000E+00 a 0 617 3318 3316 #QU 0.883 #SUP 0.88 >> 584 5.180 0.830 15.711 3 U 5.254E+04 0.000E+00 a 0 3145 3318 3316 #QU 0.943 #SUP 0.94 >> 585 1.484 0.327 20.505 3 U 8.565E+04 0.000E+00 a 0 3313 3314 3311 #QU 0.931 #SUP 0.93 >> 586 0.736 1.259 19.935 4 U 4.416E+04 0.000E+00 a 0 0 0 0 >> 587 4.457 1.260 20.253 3 U 6.457E+04 0.000E+00 a 0 3696 3694 3695 #QU 0.770 #SUP 0.77 >> 589 1.550 2.129 33.340 3 U 4.039E+04 0.000E+00 a 0 3320 3287 2483 #QU 0.543 #SUP 0.54 >> 592 0.824 2.113 33.135 3 U 5.407E+04 0.000E+00 a 0 3339 3337 2487 #QU 0.751 #SUP 0.75 >> 593 0.801 2.140 33.466 3 U 6.446E+04 0.000E+00 a 0 3318 3287 2483 #QU 0.230 #SUP 0.23 >> 594 1.167 3.988 63.728 3 U 4.335E+04 0.000E+00 a 0 3192 2755 2539 #QU 0.899 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1.00 >> 3531 3509 3508 #VC 0.26744 #QU 0.273 #SUP 1.00 >> 727 1.195 0.759 17.757 3 U 1.440E+05 0.000E+00 a 0 3290 3237 3235 #QU 0.306 #SUP 0.31 >> 728 9.411 0.759 17.633 3 U 3.786E+04 0.000E+00 a 0 480 3237 3235 #QU 0.969 #SUP 0.97 >> 729 4.926 0.760 17.726 3 U 6.720E+04 0.000E+00 a 0 3127 3237 3235 #QU 0.987 #SUP 0.99 >> 730 8.753 5.326 60.596 3 U 4.058E+04 0.000E+00 a 0 1032 3133 2395 #QU 1.000 #SUP 1.00 >> 731 2.159 0.747 20.516 4 U 1.161E+05 0.000E+00 a 0 0 0 0 >> 732 9.665 0.746 20.568 4 U 4.430E+04 0.000E+00 a 0 0 0 0 >> 733 0.844 1.280 22.230 3 U 1.805E+05 0.000E+00 a 0 3330 3321 2432 #QU 0.803 #SUP 0.80 >> 734 9.213 1.280 22.291 3 U 4.569E+04 0.000E+00 a 0 937 3321 2432 #QU 0.941 #SUP 0.94 >> 735 8.640 1.280 22.303 3 U 3.898E+04 0.000E+00 a 0 631 3321 2432 #QU 0.958 #SUP 0.96 >> 736 8.391 1.281 22.275 3 U 5.847E+04 0.000E+00 a 0 641 3321 2432 #QU 0.971 #SUP 0.97 >> 737 7.985 1.280 22.296 3 U 5.431E+04 0.000E+00 a 0 651 3321 2432 #QU 0.939 #SUP 0.94 >> 738 4.790 1.280 22.216 3 U 9.441E+04 0.000E+00 a 0 3099 3321 2432 #QU 0.907 #SUP 0.91 >> 739 1.259 1.602 35.181 4 U 4.346E+04 0.000E+00 a 0 0 0 0 >> 741 1.138 3.953 71.391 3 U 6.312E+04 0.000E+00 a 0 3271 3274 2405 #QU 0.738 #SUP 0.74 >> 742 1.467 2.549 41.947 4 U 7.969E+04 0.000E+00 a 0 0 0 0 >> 743 1.083 2.545 41.885 4 U 1.012E+05 0.000E+00 a 0 0 0 0 >> 744 2.883 2.519 42.128 3 U 8.711E+04 0.000E+00 a 0 3193 3194 2532 #QU 0.950 #SUP 0.95 >> 747 8.776 5.120 61.076 4 U 4.953E+04 0.000E+00 a 0 0 0 0 >> 750 4.287 3.966 45.132 3 U 6.375E+04 0.000E+00 a 0 3354 3355 2553 #QU 0.976 #SUP 0.98 >> 752 0.395 0.752 20.811 4 U 9.521E+04 0.000E+00 a 0 0 0 0 >> 761 9.139 5.223 55.550 3 U 3.919E+04 0.000E+00 a 0 1787 3156 2536 #QU 0.984 #SUP 0.98 >> 763 2.111 1.745 36.250 4 U 2.242E+05 0.000E+00 a 0 0 0 0 >> 764 4.617 1.143 23.057 4 U 1.116E+05 0.000E+00 a 0 0 0 0 >> 765 4.001 1.141 23.003 3 U 6.424E+04 0.000E+00 a 0 2755 3192 3554 #QU 0.972 #SUP 0.97 >> 767 7.548 1.142 23.209 3 U 5.524E+04 0.000E+00 a 0 50 3192 3554 #QU 0.838 #SUP 0.84 >> 769 1.968 0.836 23.684 3 U 8.370E+04 0.000E+00 a 0 3284 3330 3331 #VC 0.47778 #QU 0.439 #SUP 0.92 >> 3328 3330 3331 #VC 0.52222 #QU 0.850 #SUP 0.92 >> 770 1.295 0.835 23.524 3 U 7.987E+04 0.000E+00 a 0 3321 3330 3331 #QU 0.931 #SUP 0.93 >> 773 2.089 1.468 28.988 4 U 1.464E+05 0.000E+00 a 0 0 0 0 >> 774 0.409 0.999 22.298 3 U 7.104E+04 0.000E+00 a 0 3248 3338 3341 #QU 0.900 #SUP 0.90 >> 775 2.088 0.996 22.197 3 U 1.089E+05 0.000E+00 a 0 3337 3338 3341 #QU 0.797 #SUP 0.80 >> 778 6.740 0.998 22.320 3 U 5.774E+04 0.000E+00 a 0 3646 3338 3341 #QU 0.493 #SUP 0.49 >> 779 5.126 0.997 22.276 3 U 4.506E+04 0.000E+00 a 0 3101 3338 3341 #QU 0.947 #SUP 0.95 >> 780 4.087 1.417 18.791 3 U 1.184E+05 0.000E+00 a 0 3455 3454 2412 #QU 0.995 #SUP 0.99 >> 782 9.504 1.414 18.846 3 U 5.517E+04 0.000E+00 a 0 2195 3454 2412 #QU 0.962 #SUP 0.96 >> 783 9.724 5.431 54.846 3 U 3.644E+04 0.000E+00 a 0 677 3117 2439 #QU 0.990 #SUP 0.99 >> 786 4.618 0.696 22.099 4 U 6.160E+04 0.000E+00 a 0 0 0 0 >> 787 1.857 0.696 22.491 3 U 1.165E+05 0.000E+00 a 0 3366 3365 3362 #QU 0.886 #SUP 0.89 >> 788 8.610 0.698 22.482 3 U 5.708E+04 0.000E+00 a 0 881 3365 3362 #VC 0.49921 #QU 0.988 #SUP 1.00 >> 899 3365 3362 #VC 0.50079 #QU 0.993 #SUP 1.00 >> 789 8.398 0.696 22.535 4 U 5.924E+04 0.000E+00 a 0 0 0 0 #QU 0.154 >> 790 7.714 5.073 56.798 3 U 5.315E+04 0.000E+00 a 0 1055 3106 2425 #QU 0.757 #SUP 0.76 >> 791 1.443 0.967 47.421 3 U 4.863E+04 0.000E+00 a 0 3477 3478 2478 #QU 0.974 #SUP 0.97 >> 794 0.901 4.564 54.570 4 U 3.364E+04 0.000E+00 a 0 0 0 0 >> 795 2.648 0.862 21.809 3 U 3.728E+04 0.000E+00 a 0 3180 3329 3332 #QU 0.457 #SUP 0.46 >> 796 1.982 0.870 21.902 3 U 8.915E+04 0.000E+00 a 0 3328 3329 3332 #QU 0.678 #SUP 0.68 >> 797 9.787 0.873 21.941 3 U 4.112E+04 0.000E+00 a 0 695 3329 3332 #QU 0.918 #SUP 0.92 >> 798 5.621 0.872 21.996 3 U 3.358E+04 0.000E+00 a 0 3100 3329 3332 #QU 0.839 #SUP 0.84 >> 799 1.801 1.270 18.780 4 U 5.840E+04 0.000E+00 a 0 0 0 0 >> 800 8.903 1.269 18.765 3 U 4.679E+04 0.000E+00 a 0 1019 3383 2522 #QU 0.843 #SUP 0.84 >> 801 8.487 1.270 18.808 3 U 7.421E+04 0.000E+00 a 0 1009 3383 2522 #QU 0.870 #SUP 0.87 >> 802 4.846 1.271 18.764 3 U 9.307E+04 0.000E+00 a 0 3119 3383 2522 #QU 0.853 #SUP 0.85 >> 803 3.772 4.541 53.273 3 U 6.113E+04 0.000E+00 a 0 3228 3199 2529 #QU 0.914 #SUP 0.91 >> 807 2.554 2.850 42.171 3 U 6.012E+04 0.000E+00 a 0 3194 3193 2532 #QU 0.580 #SUP 0.58 >> 823 0.069 0.605 14.584 3 U 5.355E+04 0.000E+00 a 0 3458 3202 3232 #QU 0.727 #SUP 0.73 >> 824 1.708 0.603 14.629 3 U 1.137E+05 0.000E+00 a 0 3200 3202 3232 #VC 0.49574 #QU 0.666 #SUP 0.89 >> 3589 3202 3232 #VC 0.50426 #QU 0.678 #SUP 0.89 >> 825 1.510 0.631 14.893 3 U 1.196E+05 0.000E+00 a 0 3369 3202 3232 #QU 0.505 #SUP 0.51 >> 826 1.032 0.631 14.808 4 U 5.813E+04 0.000E+00 a 0 0 0 0 >> 829 0.764 1.479 27.759 4 U 1.047E+05 0.000E+00 a 0 0 0 0 >> 834 1.435 4.076 54.341 3 U 8.641E+04 0.000E+00 a 0 3454 3455 2411 #QU 0.858 #SUP 0.86 >> 835 0.763 1.204 26.919 3 U 4.827E+04 0.000E+00 a 0 3470 3537 3539 #VC 0.31196 #QU 0.528 #SUP 0.97 >> 3509 3537 3539 #VC 0.25919 #QU 0.329 #SUP 0.97 >> 3538 3537 3539 #VC 0.42885 #QU 0.911 #SUP 0.97 >> 836 3.032 1.692 42.216 4 U 1.910E+05 0.000E+00 a 0 0 0 0 >> 837 2.621 1.707 42.287 3 U 6.086E+04 0.000E+00 a 0 3393 3394 2567 #QU 0.979 #SUP 0.98 >> 838 1.526 1.886 36.709 4 U 2.549E+05 0.000E+00 a 0 0 0 0 >> 839 8.648 5.643 51.993 3 U 6.640E+04 0.000E+00 a 0 631 2969 2545 #QU 0.902 #SUP 0.90 >> 840 0.535 1.467 23.030 3 U 4.867E+04 0.000E+00 a 0 3219 2970 2561 #QU 0.845 #SUP 0.85 >> 842 9.153 1.465 23.084 3 U 5.851E+04 0.000E+00 a 0 1271 2970 2561 #QU 0.903 #SUP 0.90 >> 843 8.955 1.465 23.066 3 U 4.914E+04 0.000E+00 a 0 1520 2970 2561 #QU 0.616 #SUP 0.62 >> 844 8.638 1.466 23.035 3 U 7.781E+04 0.000E+00 a 0 1281 2970 2561 #QU 0.830 #SUP 0.83 >> 845 4.887 1.468 23.075 3 U 7.626E+04 0.000E+00 a 0 3138 2970 2561 #VC 0.42718 #QU 0.371 #SUP 0.76 >> 3153 2970 2561 #VC 0.57282 #QU 0.611 #SUP 0.76 >> 846 4.701 1.465 23.050 3 U 9.097E+04 0.000E+00 a 0 3136 2970 2561 #QU 0.862 #SUP 0.86 >> 847 9.713 5.650 54.868 3 U 4.446E+04 0.000E+00 a 0 1334 3150 2505 #QU 0.987 #SUP 0.99 >> 848 2.897 2.579 37.786 3 U 1.328E+05 0.000E+00 a 0 3280 3281 2498 #QU 0.986 #SUP 0.99 >> 849 1.169 4.199 72.535 3 U 7.656E+04 0.000E+00 a 0 3272 3273 2542 #QU 0.980 #SUP 0.98 >> 850 8.202 4.195 72.564 3 U 4.041E+04 0.000E+00 a 0 420 3273 2542 #QU 0.989 #SUP 0.99 >> 851 5.180 4.199 72.603 3 U 4.145E+04 0.000E+00 a 0 3113 3273 2542 #QU 0.996 #SUP 1.00 >> 852 1.687 2.291 34.592 4 U 3.899E+04 0.000E+00 a 0 0 0 0 >> 854 1.084 2.236 34.842 4 U 3.580E+04 0.000E+00 a 0 0 0 0 >> 855 0.898 2.254 34.555 3 U 5.032E+04 0.000E+00 a 0 3336 3333 2490 #QU 0.836 #SUP 0.84 >> 856 0.764 1.872 40.450 3 U 3.762E+04 0.000E+00 a 0 3368 3367 2558 #VC 0.50611 #QU 0.801 #SUP 0.96 >> 3374 3367 2558 #VC 0.49389 #QU 0.782 #SUP 0.96 >> 857 2.803 3.175 37.146 3 U 5.142E+04 0.000E+00 a 0 3406 3405 3407 #QU 0.999 #SUP 1.00 >> 858 0.988 3.587 66.022 3 U 1.025E+05 0.000E+00 a 0 3490 3109 2421 #QU 0.870 #SUP 0.87 >> 859 9.139 3.588 66.062 3 U 3.468E+04 0.000E+00 a 0 1645 3109 2421 #QU 0.926 #SUP 0.93 >> 860 0.864 1.584 27.261 4 U 6.831E+04 0.000E+00 a 0 0 0 0 >> 861 2.898 1.531 42.407 4 U 1.932E+05 0.000E+00 a 0 0 0 0 >> 862 1.724 2.586 42.393 3 U 7.972E+04 0.000E+00 a 0 3394 3393 2567 #QU 0.475 #SUP 0.48 >> 863 4.375 3.657 46.414 3 U 8.491E+04 0.000E+00 a 0 3279 3278 2392 #VC 0.60871 #QU 0.572 #SUP 0.73 >> 3474 3473 2403 #VC 0.39129 #QU 0.368 #SUP 0.73 >> 864 5.615 0.833 23.478 3 U 4.514E+04 0.000E+00 a 0 3100 3330 3331 #QU 0.990 #SUP 0.99 >> 865 4.613 0.354 23.969 3 U 5.516E+04 0.000E+00 a 0 3124 3481 3484 #QU 0.993 #SUP 0.99 >> 866 1.087 0.356 23.937 3 U 7.729E+04 0.000E+00 a 0 3479 3481 3484 #QU 0.880 #SUP 0.88 >> 867 0.706 0.357 24.000 3 U 6.431E+04 0.000E+00 a 0 3435 3481 3484 #QU 0.434 #SUP 0.43 >> 869 8.213 5.162 60.115 3 U 4.675E+04 0.000E+00 a 0 420 3113 2541 #QU 0.702 #SUP 0.70 >> 872 0.486 1.390 43.343 4 U 3.557E+04 0.000E+00 a 0 0 0 0 >> 878 1.383 4.512 70.286 3 U 3.396E+04 0.000E+00 a 0 3296 3562 2502 #QU 0.956 #SUP 0.96 >> 879 4.147 3.833 46.013 3 U 6.728E+04 0.000E+00 a 0 3401 3402 2400 #QU 0.986 #SUP 0.99 >> 880 0.027 0.595 21.079 3 U 1.397E+05 0.000E+00 a 0 3265 3266 3268 #QU 0.904 #SUP 0.90 >> 881 4.478 0.594 21.017 3 U 5.375E+04 0.000E+00 a 0 3158 3266 3268 #QU 0.823 #SUP 0.82 >> 882 1.933 0.595 21.040 3 U 6.334E+04 0.000E+00 a 0 3344 3266 3268 #QU 0.468 #SUP 0.47 >> 883 1.582 0.595 21.025 3 U 1.721E+05 0.000E+00 a 0 3631 3266 3268 #VC 0.23077 #QU 0.205 #SUP 0.90 >> 3264 3266 3268 #VC 0.76923 #QU 0.876 #SUP 0.90 >> 884 8.793 0.595 21.041 3 U 3.712E+04 0.000E+00 a 0 2671 3266 3268 #QU 0.845 #SUP 0.85 >> 886 7.516 4.234 54.128 3 U 4.316E+04 0.000E+00 a 0 1554 3093 2499 #QU 0.969 #SUP 0.97 >> 887 4.429 0.756 18.020 3 U 4.696E+04 0.000E+00 a 0 3155 3509 3508 #QU 0.903 #SUP 0.90 >> 888 1.252 1.788 34.822 4 U 3.815E+04 0.000E+00 a 0 0 0 0 >> 890 0.735 1.822 35.185 4 U 4.665E+04 0.000E+00 a 0 0 0 0 >> 892 1.496 4.903 55.320 3 U 4.582E+04 0.000E+00 a 0 2970 3138 2481 #VC 0.37114 #QU 0.625 #SUP 0.98 >> 3217 3138 2481 #VC 0.35093 #QU 0.825 #SUP 0.98 >> 3218 3138 2481 #VC 0.27793 #QU 0.621 #SUP 0.98 >> 893 8.939 4.904 55.323 3 U 4.975E+04 0.000E+00 a 0 1520 3138 2481 #QU 0.966 #SUP 0.97 >> 897 2.085 3.705 50.454 3 U 5.202E+04 0.000E+00 a 0 3196 3229 3224 #VC 0.58242 #QU 0.659 #SUP 0.86 >> 3226 3229 3224 #VC 0.41758 #QU 0.576 #SUP 0.86 >> 898 4.554 3.679 50.359 3 U 3.416E+04 0.000E+00 a 0 3199 3229 3224 #QU 0.886 #SUP 0.89 >> 910 9.149 0.653 16.063 3 U 3.357E+04 0.000E+00 a 0 570 3299 3301 #QU 0.904 #SUP 0.90 >> 912 1.517 1.082 24.867 4 U 5.959E+04 0.000E+00 a 0 0 0 0 >> 914 0.838 5.104 61.261 3 U 4.125E+04 0.000E+00 a 0 3339 3101 2488 #QU 0.888 #SUP 0.89 >> 935 1.714 1.145 22.952 4 U 4.678E+04 0.000E+00 a 0 0 0 0 #QU 0.001 >> 956 1.251 0.816 25.689 4 U 3.609E+04 0.000E+00 a 0 0 0 0 >> 958 1.722 0.759 28.491 3 U 3.979E+04 0.000E+00 a 0 3200 3588 3230 #VC 0.50063 #QU 0.992 #SUP 1.00 >> 3589 3588 3230 #VC 0.49937 #QU 0.989 #SUP 1.00 >> 959 2.704 0.889 13.632 1 U 1.585E+04 0.000E+00 a 0 3191 3304 3302 >> 960 2.933 0.895 13.658 1 U 9.176E+03 0.000E+00 a 0 3190 3304 3302 >> 961 8.198 0.891 13.596 3 U 1.413E+04 0.000E+00 a 0 549 3304 3302 #QU 0.984 #SUP 0.98 >> 962 8.556 0.891 13.682 3 U 1.474E+04 0.000E+00 a 0 511 3304 3302 #QU 0.933 #SUP 0.93 >> 963 4.464 0.885 13.644 3 U 1.106E+04 0.000E+00 a 0 3144 3304 3302 #QU 0.815 #SUP 0.82 >> 964 4.912 0.736 13.611 3 U 1.572E+04 0.000E+00 a 0 3252 3374 3373 #QU 0.266 #SUP 0.27 >> 965 4.459 0.723 13.635 4 U 1.524E+04 0.000E+00 a 0 0 0 0 >> 966 5.167 0.730 12.906 3 U 1.548E+04 0.000E+00 a 0 3145 3319 3317 #QU 0.956 #SUP 0.96 >> 967 7.179 0.728 13.786 3 U 1.116E+04 0.000E+00 a 0 2179 3374 3373 #QU 0.286 #SUP 0.29 >> 968 8.631 0.739 13.788 3 U 2.074E+04 0.000E+00 a 0 899 3374 3373 #VC 0.57874 #QU 0.895 #SUP 0.96 >> 1697 3512 3511 #VC 0.42126 #QU 0.646 #SUP 0.96 >> 969 6.737 0.392 14.496 3 U 2.245E+04 0.000E+00 a 0 3646 3248 3244 #QU 0.842 #SUP 0.84 >> 970 6.355 0.394 14.505 3 U 9.129E+03 0.000E+00 a 0 3708 3248 3244 #QU 0.909 #SUP 0.91 >> 971 6.228 0.605 14.620 3 U 1.136E+04 0.000E+00 a 0 3705 3202 3232 #QU 0.561 #SUP 0.56 >> 972 6.459 0.605 14.623 3 U 1.755E+04 0.000E+00 a 0 3577 3202 3232 #QU 0.338 #SUP 0.34 >> 973 6.770 0.741 14.493 4 U 1.872E+04 0.000E+00 a 0 0 0 0 >> 974 8.591 0.461 15.100 3 U 1.346E+04 0.000E+00 a 0 1564 3535 3536 #VC 0.55028 #QU 0.366 #SUP 0.58 >> 1697 3535 3536 #VC 0.44972 #QU 0.338 #SUP 0.58 >> 975 8.993 0.399 14.775 3 U 7.897E+03 0.000E+00 a 0 867 3248 3244 #VC 0.28985 #QU 0.496 #SUP 0.92 >> 4013 3248 3244 #VC 0.31931 #QU 0.546 #SUP 0.92 >> 4079 3248 3244 #VC 0.39085 #QU 0.669 #SUP 0.92 >> 976 8.642 -0.215 16.073 3 U 3.220E+04 0.000E+00 a 0 166 3242 3243 #QU 0.954 #SUP 0.95 >> 977 8.993 -0.214 15.960 3 U 1.431E+04 0.000E+00 a 0 867 3242 3243 #VC 0.44254 #QU 0.747 #SUP 0.99 >> 4079 3242 3243 #VC 0.55746 #QU 0.941 #SUP 0.99 >> 978 7.128 -0.221 16.151 3 U 1.167E+04 0.000E+00 a 0 3547 3242 3243 #QU 0.836 #SUP 0.84 >> 979 8.547 0.653 16.132 3 U 1.220E+04 0.000E+00 a 0 511 3299 3301 #QU 0.947 #SUP 0.95 >> 980 8.196 0.651 16.112 3 U 1.093E+04 0.000E+00 a 0 549 3299 3301 #QU 0.947 #SUP 0.95 >> 981 1.507 -0.215 16.124 3 U 2.013E+04 0.000E+00 a 0 3250 3242 3243 #QU 0.941 #SUP 0.94 >> 982 1.966 -0.213 16.099 3 U 1.092E+04 0.000E+00 a 0 3284 3242 3243 #VC 0.48649 #QU 0.865 #SUP 0.97 >> 3328 3242 3243 #VC 0.51351 #QU 0.763 #SUP 0.97 >> 983 1.974 0.007 22.465 3 U 1.474E+04 0.000E+00 a 0 3592 3265 3267 #QU 0.237 #SUP 0.24 >> 984 2.108 0.015 22.487 3 U 3.038E+04 0.000E+00 a 0 3713 3265 3267 #VC 0.50959 #QU 0.497 #SUP 0.73 >> 3337 3265 3267 #VC 0.49041 #QU 0.468 #SUP 0.73 >> 985 8.290 0.015 22.521 3 U 2.964E+04 0.000E+00 a 0 2379 3265 3267 #QU 0.810 #SUP 0.81 >> 986 8.459 0.016 22.653 3 U 1.071E+04 0.000E+00 a 0 2144 3265 3267 #VC 0.61343 #QU 0.798 #SUP 0.87 >> 2385 3265 3267 #VC 0.38657 #QU 0.342 #SUP 0.87 >> 987 8.782 0.021 22.459 3 U 1.055E+04 0.000E+00 a 0 2671 3265 3267 #QU 0.934 #SUP 0.93 >> 988 6.472 0.439 25.890 4 U 1.931E+04 0.000E+00 a 0 0 0 0 >> 989 6.628 0.443 25.636 3 U 1.375E+04 0.000E+00 a 0 3569 3480 3483 #QU 0.404 #SUP 0.40 >> 990 7.188 1.217 27.165 4 U 1.541E+04 0.000E+00 a 0 0 0 0 >> 991 4.591 3.989 63.585 3 U 3.141E+04 0.000E+00 a 0 2757 2755 2539 #QU 0.752 #SUP 0.75 >> 992 6.226 3.987 63.765 1 U 1.332E+04 0.000E+00 a 0 3705 2755 2539 >> 994 2.757 1.145 23.139 4 U 1.968E+04 0.000E+00 a 0 0 0 0 >> 995 2.946 1.136 23.055 3 U 1.707E+04 0.000E+00 a 0 3190 3192 3554 #QU 0.623 #SUP 0.62 >> 997 0.746 1.131 40.963 3 U 1.212E+04 0.000E+00 a 0 3249 3251 3246 #VC 0.18305 #QU 0.504 #SUP 0.96 >> 3286 3251 3246 #VC 0.28764 #QU 0.707 #SUP 0.96 >> 3288 3251 3246 #VC 0.32185 #QU 0.443 #SUP 0.96 >> 4311 3251 3246 #VC 0.20746 #QU 0.569 #SUP 0.96 >> 1000 0.418 1.138 40.912 3 U 1.065E+04 0.000E+00 a 0 3248 3251 3246 #QU 0.893 #SUP 0.89 >> 1004 -0.191 1.124 40.784 3 U 1.767E+04 0.000E+00 a 0 3242 3251 3246 #QU 0.887 #SUP 0.89 >> 1007 2.504 1.117 40.883 3 U 9.309E+03 0.000E+00 a 0 4179 3251 3246 #QU 0.750 #SUP 0.75 >> 1008 5.791 1.129 40.916 3 U 1.092E+04 0.000E+00 a 0 4015 3251 3246 #QU 0.793 #SUP 0.79 >> 1009 8.976 1.138 40.916 3 U 1.040E+04 0.000E+00 a 0 867 3251 3246 #VC 0.56065 #QU 0.911 #SUP 0.97 >> 4079 3251 3246 #VC 0.43935 #QU 0.713 #SUP 0.97 >>; >> >> 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 . . 11 ppm . . . 4.7 . . 34261 1 >> 1 . . H 1 C . . 13.6 ppm . . . 4.7 . . 34261 1 >> 2 . . C 13 H-aliphatic . . 70 ppm . . . 39 . . 34261 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details '70ms 13C NOESY of labled LptA plus unlab. Thanatin' _Experiment_label '3D 1H-13C NOESY aromatic' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 C C-aromatic 3 H H-aromatic stop_ _Sample_label $sample_2 _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 34261 >> _Spectral_peak_list.ID 2 >> _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.Experiment_ID 13 >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details '70ms 13C NOESY of labled LptA plus unlab. Thanatin' >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >>#FORMAT xeasy3D >>#INAME 1 H >>#INAME 2 HC >>#INAME 3 C >>#SPECTRUM C13NOESY H HC C >> 2 2.602 6.842 133.513 3 U 7.015E+04 0.000E+00 a 0 3393 3573 3574 #QU 0.780 #SUP 0.78 >> 4 1.865 6.857 132.936 3 U 3.832E+04 0.000E+00 a 0 3513 3573 3574 #QU 0.434 #SUP 0.43 >> 6 1.712 6.840 133.128 3 U 1.112E+05 0.000E+00 a 0 3394 3573 3574 #QU 0.963 #SUP 0.96 >> 7 1.454 6.836 133.279 3 U 6.143E+04 0.000E+00 a 0 3515 3573 3574 #QU 0.848 #SUP 0.85 >> 9 5.229 6.827 133.227 3 U 2.592E+04 0.000E+00 a 0 3102 3573 3574 #QU 0.760 #SUP 0.76 >> 11 5.056 6.838 133.154 3 U 3.515E+04 0.000E+00 a 0 3122 3573 3574 #QU 0.590 #SUP 0.59 >> 14 4.854 6.838 133.073 3 U 3.232E+04 0.000E+00 a 0 3445 3573 3574 #QU 0.520 #SUP 0.52 >> 15 4.632 6.453 117.424 4 U 3.604E+04 0.000E+00 a 0 0 0 0 >> 17 4.334 6.458 117.282 4 U 3.765E+04 0.000E+00 a 0 0 0 0 >> 19 0.912 6.451 117.501 4 U 3.938E+04 0.000E+00 a 0 0 0 0 #QU 0.002 >> 20 0.895 6.464 117.085 4 U 3.303E+04 0.000E+00 a 0 0 0 0 #QU 0.002 >> 22 0.746 6.454 116.978 3 U 9.657E+04 0.000E+00 a 0 3588 3577 3578 #VC 0.62896 #QU 0.432 #SUP 0.67 >> 3374 3577 3578 #VC 0.37104 #QU 0.424 #SUP 0.67 >> 23 0.363 6.456 117.032 4 U 2.774E+04 0.000E+00 a 0 0 0 0 >> 28 6.746 6.460 117.410 3 U 2.916E+05 0.000E+00 a 0 3571 3577 3578 #QU 0.785 #SUP 0.78 >> 29 3.229 6.762 130.482 3 U 3.501E+04 0.000E+00 a 0 3184 3571 3572 #QU 0.975 #SUP 0.98 >> 30 2.614 6.766 130.576 3 U 3.427E+04 0.000E+00 a 0 3185 3571 3572 #QU 0.916 #SUP 0.92 >> 32 2.602 6.751 130.223 3 U 3.414E+04 0.000E+00 a 0 3185 3571 3572 #QU 0.921 #SUP 0.92 >> 33 1.887 6.761 130.462 3 U 2.686E+04 0.000E+00 a 0 3367 3571 3572 #QU 0.716 #SUP 0.72 >> 35 0.760 6.770 130.312 3 U 1.065E+05 0.000E+00 a 0 3374 3571 3572 #QU 0.650 #SUP 0.65 >> 36 0.368 6.777 130.545 3 U 4.646E+04 0.000E+00 a 0 3248 3646 3647 #QU 0.287 #SUP 0.29 >> 37 0.362 6.768 130.259 3 U 4.466E+04 0.000E+00 a 0 3467 3571 3572 #QU 0.911 #SUP 0.91 >> 38 6.467 6.770 130.416 3 U 2.282E+05 0.000E+00 a 0 3577 3571 3572 #QU 0.885 #SUP 0.89 >> 39 5.634 6.763 130.311 4 U 5.635E+04 0.000E+00 a 0 0 0 0 >> 42 5.607 6.760 130.571 3 U 6.047E+04 0.000E+00 a 0 3108 3571 3572 #QU 0.858 #SUP 0.86 >> 45 8.491 6.766 130.341 4 U 4.032E+04 0.000E+00 a 0 0 0 0 #QU 0.001 >> 46 8.372 6.785 130.139 4 U 3.339E+04 0.000E+00 a 0 0 0 0 >> 47 8.324 6.768 130.640 4 U 3.940E+04 0.000E+00 a 0 0 0 0 >> 48 2.604 7.460 138.253 3 U 4.739E+04 0.000E+00 a 0 3393 3640 3641 #QU 0.610 #SUP 0.61 >> 49 1.731 7.463 138.046 3 U 5.377E+04 0.000E+00 a 0 3394 3640 3641 #QU 0.393 #SUP 0.39 >> 50 6.886 7.459 138.138 4 U 3.930E+04 0.000E+00 a 0 0 0 0 >> 53 2.322 6.455 132.331 4 U 6.913E+04 0.000E+00 a 0 0 0 0 >> 56 0.897 6.443 132.419 4 U 3.600E+04 0.000E+00 a 0 0 0 0 >> 58 0.909 6.455 131.989 4 U 3.593E+04 0.000E+00 a 0 0 0 0 >> 59 0.712 6.450 132.457 4 U 3.241E+04 0.000E+00 a 0 0 0 0 >> 61 0.389 6.458 132.335 4 U 6.610E+04 0.000E+00 a 0 0 0 0 >> 64 4.793 6.478 132.512 4 U 3.270E+04 0.000E+00 a 0 0 0 0 >> 65 4.755 6.446 132.401 3 U 5.077E+04 0.000E+00 a 0 3541 3566 3567 #QU 0.636 #SUP 0.64 >> 66 4.750 6.458 132.260 3 U 4.779E+04 0.000E+00 a 0 3541 3566 3567 #QU 0.769 #SUP 0.77 >> 69 4.072 7.106 133.896 3 U 2.751E+04 0.000E+00 a 0 3134 3579 3580 #QU 0.255 #SUP 0.25 >> 70 3.336 7.126 133.797 3 U 6.849E+04 0.000E+00 a 0 3375 3583 3584 #QU 0.967 #SUP 0.97 >> 73 2.935 7.125 133.510 3 U 1.387E+05 0.000E+00 a 0 3175 3547 3649 #VC 0.52981 #QU 0.764 #SUP 0.92 >> 3376 3583 3584 #VC 0.47019 #QU 0.678 #SUP 0.92 >> 74 2.722 7.107 133.544 4 U 8.113E+04 0.000E+00 a 0 0 0 0 >> 77 2.263 7.118 133.892 4 U 6.612E+04 0.000E+00 a 0 0 0 0 >> 86 1.968 7.121 133.797 3 U 5.680E+04 0.000E+00 a 0 3328 3547 3649 #QU 0.630 #SUP 0.63 >> 89 1.786 7.132 133.900 3 U 4.464E+04 0.000E+00 a 0 3322 3583 3584 #QU 0.321 #SUP 0.32 >> 91 1.761 7.124 133.482 3 U 3.889E+04 0.000E+00 a 0 3322 3583 3584 #QU 0.383 #SUP 0.38 >> 93 1.503 7.120 133.699 4 U 8.593E+04 0.000E+00 a 0 0 0 0 >> 95 1.132 7.124 133.490 4 U 6.355E+04 0.000E+00 a 0 0 0 0 >> 96 6.670 7.122 133.699 4 U 4.575E+05 0.000E+00 a 0 0 0 0 >> 97 5.573 7.137 133.466 3 U 3.577E+04 0.000E+00 a 0 3118 3583 3584 #QU 0.609 #SUP 0.61 >> 99 5.538 7.126 133.835 3 U 4.699E+04 0.000E+00 a 0 3118 3583 3584 #QU 0.927 #SUP 0.93 >> 103 5.410 7.108 133.529 3 U 3.339E+04 0.000E+00 a 0 2971 3583 3584 #QU 0.291 #SUP 0.29 >> 104 5.058 7.117 133.797 4 U 3.505E+04 0.000E+00 a 0 0 0 0 >> 105 5.032 7.131 133.473 3 U 3.215E+04 0.000E+00 a 0 3717 3547 3649 #VC 0.49435 #QU 0.485 #SUP 0.72 >> 3130 3547 3649 #VC 0.50565 #QU 0.450 #SUP 0.72 >> 107 9.249 7.113 133.729 4 U 4.596E+04 0.000E+00 a 0 0 0 0 >> 109 9.121 7.124 133.736 4 U 4.234E+04 0.000E+00 a 0 0 0 0 >> 113 7.726 7.119 133.617 4 U 2.927E+04 0.000E+00 a 0 0 0 0 >> 115 7.595 7.126 133.593 4 U 3.199E+04 0.000E+00 a 0 0 0 0 >> 122 2.823 7.600 137.750 4 U 2.447E+04 0.000E+00 a 0 0 0 0 >> 123 1.981 7.605 137.765 4 U 6.250E+04 0.000E+00 a 0 0 0 0 >> 124 1.789 7.606 137.708 4 U 8.028E+04 0.000E+00 a 0 0 0 0 >> 125 0.728 7.606 137.749 3 U 9.071E+04 0.000E+00 a 0 4307 3643 3644 #VC 0.39834 #QU 0.293 #SUP 0.51 >> 4056 3643 3644 #VC 0.60166 #QU 0.314 #SUP 0.51 >> 126 3.077 6.611 130.178 3 U 2.886E+04 0.000E+00 a 0 3176 3569 3570 #QU 0.958 #SUP 0.96 >> 128 2.208 6.607 130.249 3 U 4.055E+04 0.000E+00 a 0 3177 3569 3570 #QU 0.946 #SUP 0.95 >> 130 1.597 6.600 130.170 3 U 2.813E+04 0.000E+00 a 0 3437 3569 3570 #QU 0.381 #SUP 0.38 >> 131 0.749 6.612 130.202 3 U 4.059E+04 0.000E+00 a 0 3319 3569 3570 #QU 0.648 #SUP 0.65 >> 132 0.389 6.601 130.324 3 U 3.997E+04 0.000E+00 a 0 3481 3569 3570 #QU 0.329 #SUP 0.33 >> 134 0.358 6.613 129.848 3 U 3.087E+04 0.000E+00 a 0 3467 3569 3570 #VC 0.23125 #QU 0.234 #SUP 0.72 >> 3481 3569 3570 #VC 0.76875 #QU 0.630 #SUP 0.72 >> 135 2.930 6.655 117.769 3 U 4.220E+04 0.000E+00 a 0 3516 3575 3576 #QU 0.729 #SUP 0.73 >> 138 2.664 6.659 117.790 4 U 7.604E+04 0.000E+00 a 0 0 0 0 >> 139 2.479 6.646 117.596 4 U 8.307E+04 0.000E+00 a 0 0 0 0 >> 141 2.313 6.659 117.794 4 U 7.904E+04 0.000E+00 a 0 0 0 0 >> 144 2.049 6.659 117.767 4 U 1.322E+05 0.000E+00 a 0 0 0 0 >> 146 1.731 6.652 117.418 3 U 5.291E+04 0.000E+00 a 0 3394 3575 3576 #QU 0.671 #SUP 0.67 >> 147 1.452 6.661 117.743 3 U 7.749E+04 0.000E+00 a 0 3515 3575 3576 #QU 0.842 #SUP 0.84 >> 148 0.896 6.662 117.744 4 U 4.570E+04 0.000E+00 a 0 0 0 0 >> 150 0.749 6.694 117.800 4 U 3.291E+04 0.000E+00 a 0 0 0 0 >> 153 0.484 6.681 117.669 4 U 3.039E+04 0.000E+00 a 0 0 0 0 >> 157 4.826 6.662 117.762 4 U 4.112E+04 0.000E+00 a 0 0 0 0 >> 158 7.120 6.660 117.747 4 U 5.694E+05 0.000E+00 a 0 0 0 0 >> 159 1.655 7.605 137.765 3 U 4.757E+04 0.000E+00 a 0 4054 3643 3644 #QU 0.631 #SUP 0.63 >>; >> >> 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 . . 11 ppm . . . 4.7 . . 34261 2 >> 2 . . C 13 C-aromatic . . 40 ppm . . . 120 . . 34261 2 >> 3 . . H 1 H-aromatic . . 13.6 ppm . . . 4.7 . . 34261 2 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Details . _Experiment_label '13C,15N filtered, 13C edited (aro.) NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 C C-aromatic 3 H H-aromatic 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 34261 >> _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.Experiment_ID 28 >> _Spectral_peak_list.Experiment_name '13C,15N filtered, 13C edited (aro.) 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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >>#FORMAT xeasy3D >>#INAME 1 H >>#INAME 2 HC >>#INAME 3 C >>#SPECTRUM C13NOESY H HC C >> 1 6.510 6.843 133.069 4 U 5.405E+03 0.000E+00 a 0 0 0 0 >> 9 4.638 6.769 130.353 4 U 6.750E+03 0.000E+00 a 0 0 0 0 >> 10 2.783 6.798 130.533 4 U 5.042E+03 0.000E+00 a 0 0 0 0 >> 15 6.792 7.120 133.787 3 U 5.258E+03 0.000E+00 a 0 3646 3547 3649 #QU 0.547 #SUP 0.55 >> 18 5.286 7.110 133.717 4 U 4.444E+03 0.000E+00 a 0 0 0 0 #QU 0.003 >> 20 2.544 6.731 130.687 4 U 5.445E+03 0.000E+00 a 0 0 0 0 >> 21 6.534 7.121 133.388 4 U 5.447E+03 0.000E+00 a 0 0 0 0 >> 22 3.995 7.615 137.796 4 U 4.686E+03 0.000E+00 a 0 0 0 0 >> 23 1.702 7.602 137.657 3 U 8.054E+03 0.000E+00 a 0 4054 3643 3644 #QU 0.488 #SUP 0.49 >> 24 0.725 7.610 137.828 3 U 1.472E+04 0.000E+00 a 0 4056 3643 3644 #QU 0.277 #SUP 0.28 >> 25 7.293 7.604 137.855 4 U 5.461E+03 0.000E+00 a 0 0 0 0 >> 33 2.898 6.337 129.040 3 U 3.664E+03 0.000E+00 a 0 4017 3708 3709 #QU 0.889 #SUP 0.89 >> 34 6.899 6.344 129.340 3 U 5.308E+03 0.000E+00 a 0 4016 3708 3709 #QU 0.787 #SUP 0.79 >>; >> >> 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 . . 11 ppm . . . 4.7 . . 34261 3 >> 2 . . C 13 C-aromatic . . 40 ppm . . . 120 . . 34261 3 >> 3 . . H 1 H-aromatic . . 13.6 ppm . . . 4.7 . . 34261 3 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_4 _Saveframe_category spectral_peak_list _Details . _Experiment_label '13C,15N filtered, 13C edited (aliph.) NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 C H-aliphatic 3 H C-aliphatic stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_4 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_4 >> _Spectral_peak_list.Entry_ID 34261 >> _Spectral_peak_list.ID 4 >> _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.Experiment_ID 17 >> _Spectral_peak_list.Experiment_name '13C,15N filtered, 13C edited (aliph.) 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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >>#FORMAT xeasy3D >>#INAME 1 H >>#INAME 2 HC >>#INAME 3 C >>#SPECTRUM C13NOESY H HC C >> 445 2.898 0.842 21.067 3 U 4.078E+03 0.000E+00 a 0 3175 3339 3340 #QU 0.434 #SUP 0.43 >> 448 1.940 0.846 21.039 4 U 6.398E+04 0.000E+00 a 0 0 0 0 >> 454 7.290 0.864 21.248 4 U 3.994E+03 0.000E+00 a 0 0 0 0 >> 473 1.947 1.020 22.319 4 U 1.751E+04 0.000E+00 a 0 0 0 0 >> 476 6.883 1.022 22.402 3 U 9.227E+03 0.000E+00 a 0 4016 3338 3341 #QU 0.853 #SUP 0.85 >> 482 1.390 1.907 36.655 4 U 2.418E+04 0.000E+00 a 0 0 0 0 >> 483 0.693 1.965 37.073 3 U 6.857E+03 0.000E+00 a 0 3286 3328 2496 #QU 0.309 #SUP 0.31 >> 484 0.694 1.927 37.037 4 U 5.459E+03 0.000E+00 a 0 0 0 0 >> 486 3.838 1.916 36.721 4 U 2.164E+04 0.000E+00 a 0 0 0 0 >> 577 0.729 1.485 28.461 3 U 1.766E+04 0.000E+00 a 0 3249 3250 3245 #VC 0.36106 #QU 0.815 #SUP 0.97 >> 3368 3369 3371 #VC 0.13662 #QU 0.308 #SUP 0.97 >> 3374 3369 3371 #VC 0.14198 #QU 0.320 #SUP 0.97 >> 4311 3250 3245 #VC 0.36034 #QU 0.641 #SUP 0.97 >> 599 0.855 0.469 25.969 4 U 1.011E+04 0.000E+00 a 0 0 0 0 >> 604 6.313 0.912 22.267 4 U 6.940E+03 0.000E+00 a 0 0 0 0 >> 613 1.765 2.441 33.989 4 U 5.640E+03 0.000E+00 a 0 0 0 0 >> 629 2.353 0.983 21.006 4 U 4.755E+03 0.000E+00 a 0 0 0 0 >> 631 6.259 0.941 21.118 4 U 6.457E+03 0.000E+00 a 0 0 0 0 >> 656 4.003 0.850 24.744 4 U 6.116E+03 0.000E+00 a 0 0 0 0 >> 658 2.604 0.855 24.733 4 U 4.465E+03 0.000E+00 a 0 0 0 0 #QU 0.190 >> 659 6.578 0.860 24.757 3 U 1.854E+04 0.000E+00 a 0 4191 3617 3615 #QU 0.681 #SUP 0.68 >> 702 1.675 2.952 42.495 3 U 9.877E+03 0.000E+00 a 0 3517 3516 3518 #VC 0.22394 #QU 0.712 #SUP 0.99 >> 4351 4346 4323 #VC 0.19901 #QU 0.633 #SUP 0.99 >> 4200 4345 4344 #VC 0.24556 #QU 0.781 #SUP 0.99 >> 4350 4345 4344 #VC 0.17021 #QU 0.541 #SUP 0.99 >> 4035 4348 4347 #VC 0.16129 #QU 0.513 #SUP 0.99 >> 715 1.691 0.684 17.567 3 U 1.454E+04 0.000E+00 a 0 3200 3201 3231 #VC 0.48917 #QU 0.729 #SUP 0.94 >> 3589 3201 3231 #VC 0.51083 #QU 0.761 #SUP 0.94 >> 716 1.303 0.688 17.440 4 U 5.292E+03 0.000E+00 a 0 0 0 0 >> 717 9.283 0.683 17.562 3 U 8.532E+03 0.000E+00 a 0 107 3201 3231 #QU 0.677 #SUP 0.68 >> 781 1.579 1.961 33.974 4 U 4.912E+03 0.000E+00 a 0 0 0 0 #QU 0.007 >> 783 1.553 1.896 33.933 4 U 3.879E+03 0.000E+00 a 0 0 0 0 >> 784 6.928 1.938 34.015 4 U 4.040E+03 0.000E+00 a 0 0 0 0 >> 791 0.703 2.369 37.073 3 U 1.146E+04 0.000E+00 a 0 4311 3361 3693 #QU 0.753 #SUP 0.75 >> 841 1.680 2.053 32.800 3 U 1.182E+04 0.000E+00 a 0 3227 3226 2986 #VC 0.57299 #QU 0.950 #SUP 0.99 >> 4210 4209 4303 #VC 0.42701 #QU 0.708 #SUP 0.99 >> 842 0.742 2.062 32.837 4 U 2.379E+04 0.000E+00 a 0 0 0 0 >> 844 3.456 2.051 32.753 3 U 5.878E+03 0.000E+00 a 0 4335 4209 4303 #QU 0.525 #SUP 0.53 >> 846 2.596 0.616 21.040 3 U 2.415E+04 0.000E+00 a 0 4102 3266 3268 #QU 0.799 #SUP 0.80 >> 847 1.938 0.616 21.041 4 U 7.551E+04 0.000E+00 a 0 0 0 0 >> 850 6.894 0.619 21.052 3 U 9.060E+03 0.000E+00 a 0 4016 3266 3268 #QU 0.812 #SUP 0.81 >> 851 6.583 0.619 21.070 3 U 1.178E+04 0.000E+00 a 0 4191 3266 3268 #QU 0.902 #SUP 0.90 >> 872 1.932 0.742 21.256 3 U 1.129E+04 0.000E+00 a 0 4046 4047 4288 #QU 0.509 #SUP 0.51 >> 877 1.781 2.260 33.974 4 U 6.670E+03 0.000E+00 a 0 0 0 0 >> 901 1.689 0.750 20.975 3 U 6.540E+03 0.000E+00 a 0 3212 3214 3216 #QU 0.622 #SUP 0.62 >> 906 6.904 0.788 20.957 4 U 4.807E+03 0.000E+00 a 0 0 0 0 >> 907 5.001 0.788 21.075 3 U 1.908E+04 0.000E+00 a 0 3717 3285 3283 #QU 0.704 #SUP 0.70 >> 924 1.926 1.125 21.351 3 U 8.221E+03 0.000E+00 a 0 3344 3335 3343 #QU 0.640 #SUP 0.64 >> 931 7.787 1.949 28.447 4 U 4.765E+03 0.000E+00 a 0 0 0 0 >> 932 1.352 1.691 33.188 3 U 4.734E+03 0.000E+00 a 0 4034 4035 4257 #QU 0.228 #SUP 0.23 >> 943 3.016 1.695 29.559 4 U 5.279E+03 0.000E+00 a 0 0 0 0 >> 945 0.807 1.731 28.438 3 U 1.939E+04 0.000E+00 a 0 4316 3589 3230 #VC 0.62185 #QU 0.800 #SUP 0.85 >> 4066 3589 3230 #VC 0.37815 #QU 0.268 #SUP 0.85 >> 951 1.920 0.797 21.062 3 U 1.723E+04 0.000E+00 a 0 3284 3285 3283 #QU 0.711 #SUP 0.71 >> 955 1.847 3.106 41.138 4 U 3.978E+03 0.000E+00 a 0 0 0 0 >> 959 8.604 3.104 41.483 4 U 4.917E+03 0.000E+00 a 0 0 0 0 >> 960 7.656 3.038 41.593 4 U 5.309E+03 0.000E+00 a 0 0 0 0 >> 963 5.014 3.092 41.570 3 U 4.589E+03 0.000E+00 a 0 3717 3172 2418 #QU 0.628 #SUP 0.63 >> 1023 0.744 1.724 39.079 3 U 2.180E+04 0.000E+00 a 0 3588 3200 2453 #VC 0.38253 #QU 0.925 #SUP 0.98 >> 3374 3200 2453 #VC 0.12271 #QU 0.221 #SUP 0.98 >> 4311 3200 2453 #VC 0.34215 #QU 0.587 #SUP 0.98 >> 4311 4064 4270 #VC 0.15260 #QU 0.369 #SUP 0.98 >> 1024 9.285 1.722 38.762 3 U 5.819E+03 0.000E+00 a 0 107 3200 2453 #VC 0.53644 #QU 0.578 #SUP 0.70 >> 4050 3200 2453 #VC 0.46356 #QU 0.278 #SUP 0.70 >> 1070 1.352 2.226 31.534 4 U 5.278E+03 0.000E+00 a 0 0 0 0 >> 1130 6.291 0.922 20.486 4 U 1.146E+04 0.000E+00 a 0 0 0 0 >> 1135 3.451 2.078 32.975 3 U 6.336E+03 0.000E+00 a 0 4335 4209 4303 #QU 0.535 #SUP 0.53 >> 1136 6.888 2.096 33.016 4 U 1.630E+04 0.000E+00 a 0 0 0 0 >> 1138 0.307 4.084 68.523 4 U 4.528E+03 0.000E+00 a 0 0 0 0 >> 1143 6.573 4.175 68.427 4 U 4.349E+03 0.000E+00 a 0 0 0 0 >> 1194 1.327 2.057 32.528 4 U 4.423E+03 0.000E+00 a 0 0 0 0 >> 1195 4.997 2.102 32.967 4 U 9.063E+03 0.000E+00 a 0 0 0 0 >> 1197 2.901 0.406 14.470 4 U 8.218E+03 0.000E+00 a 0 0 0 0 >> 1198 2.529 0.416 14.490 3 U 1.012E+04 0.000E+00 a 0 4179 3248 3244 #QU 0.482 #SUP 0.48 >> 1199 1.977 0.408 14.465 4 U 5.072E+03 0.000E+00 a 0 0 0 0 >> 1201 1.719 0.413 14.592 3 U 8.349E+03 0.000E+00 a 0 3200 3248 3244 #VC 0.62988 #QU 0.516 #SUP 0.78 >> 4064 3248 3244 #VC 0.37012 #QU 0.536 #SUP 0.78 >> 1203 0.743 0.408 14.489 3 U 7.559E+04 0.000E+00 a 0 3249 3248 3244 #VC 0.45566 #QU 0.671 #SUP 0.89 >> 4311 3248 3244 #VC 0.54434 #QU 0.661 #SUP 0.89 >> 1205 9.042 0.409 14.649 3 U 5.978E+03 0.000E+00 a 0 4013 3248 3244 #VC 0.56204 #QU 0.559 #SUP 0.75 >> 4079 3248 3244 #VC 0.43796 #QU 0.436 #SUP 0.75 >> 1206 6.887 0.409 14.463 3 U 1.846E+04 0.000E+00 a 0 4016 3248 3244 #QU 0.944 #SUP 0.94 >> 1207 6.627 0.405 14.362 3 U 4.540E+03 0.000E+00 a 0 3710 3248 3244 #QU 0.562 #SUP 0.56 >> 1208 5.797 0.407 14.566 3 U 1.133E+04 0.000E+00 a 0 4015 3248 3244 #QU 0.732 #SUP 0.73 >> 1210 0.693 2.167 28.191 3 U 8.984E+03 0.000E+00 a 0 4314 3360 2717 #QU 0.222 #SUP 0.22 >> 1223 3.405 2.145 33.062 4 U 3.962E+03 0.000E+00 a 0 0 0 0 >> 1224 6.572 2.102 33.085 3 U 1.739E+04 0.000E+00 a 0 4191 3337 2487 #QU 0.610 #SUP 0.61 >> 1225 5.017 2.146 32.990 4 U 6.160E+03 0.000E+00 a 0 0 0 0 >> 1272 1.713 0.777 17.784 4 U 7.898E+03 0.000E+00 a 0 0 0 0 >> 1273 1.523 0.776 17.944 4 U 2.154E+04 0.000E+00 a 0 0 0 0 >> 1392 0.741 1.671 32.694 3 U 2.424E+04 0.000E+00 a 0 4047 3227 2986 #QU 0.589 #SUP 0.59 >> 1394 2.019 1.674 32.777 3 U 1.718E+04 0.000E+00 a 0 3226 3227 2986 #QU 0.723 #SUP 0.72 >> 1456 1.232 1.682 34.471 4 U 8.331E+03 0.000E+00 a 0 0 0 0 >> 1457 0.971 1.682 34.609 4 U 8.047E+03 0.000E+00 a 0 0 0 0 >> 1532 2.790 0.661 13.532 4 U 3.963E+03 0.000E+00 a 0 0 0 0 >> 1555 0.895 1.654 41.730 4 U 6.329E+03 0.000E+00 a 0 0 0 0 >> 1556 0.649 1.647 41.837 4 U 7.772E+03 0.000E+00 a 0 0 0 0 >> 1558 3.436 1.662 41.314 4 U 1.174E+04 0.000E+00 a 0 0 0 0 >> 1559 2.110 1.659 41.339 4 U 9.983E+03 0.000E+00 a 0 0 0 0 >> 1606 4.469 0.860 25.166 4 U 6.469E+03 0.000E+00 a 0 0 0 0 >> 1608 4.080 0.848 25.590 4 U 4.177E+03 0.000E+00 a 0 0 0 0 >> 1609 3.340 0.868 25.207 4 U 3.194E+03 0.000E+00 a 0 0 0 0 >> 1610 2.584 0.866 25.409 4 U 5.119E+03 0.000E+00 a 0 0 0 0 >> 1611 2.064 0.861 25.107 4 U 1.563E+04 0.000E+00 a 0 0 0 0 >> 1612 6.874 0.866 25.085 4 U 6.611E+03 0.000E+00 a 0 0 0 0 >> 1618 0.744 2.092 27.924 4 U 1.610E+04 0.000E+00 a 0 0 0 0 >> 1619 3.451 2.068 27.646 4 U 6.841E+03 0.000E+00 a 0 0 0 0 >> 1621 3.311 2.096 27.520 4 U 4.405E+03 0.000E+00 a 0 0 0 0 >> 1637 0.869 1.895 36.772 4 U 1.529E+04 0.000E+00 a 0 0 0 0 >> 1652 1.940 0.036 22.556 4 U 2.167E+04 0.000E+00 a 0 0 0 0 >> 1653 1.700 0.080 22.389 3 U 5.675E+03 0.000E+00 a 0 3200 3458 3461 #VC 0.32784 #QU 0.395 #SUP 0.91 >> 3589 3458 3461 #VC 0.67216 #QU 0.858 #SUP 0.91 >> 1654 0.794 0.084 22.495 3 U 3.241E+04 0.000E+00 a 0 4316 3458 3461 #QU 0.649 #SUP 0.65 >> 1655 0.741 0.010 22.262 4 U 1.469E+04 0.000E+00 a 0 0 0 0 >> 1657 6.882 0.039 22.427 3 U 8.507E+03 0.000E+00 a 0 4016 3265 3267 #QU 0.970 #SUP 0.97 >> 1659 6.586 0.033 22.504 3 U 1.248E+04 0.000E+00 a 0 3710 3265 3267 #VC 0.49275 #QU 0.663 #SUP 0.99 >> 4191 3265 3267 #VC 0.50725 #QU 0.960 #SUP 0.99 >> 1661 9.088 3.906 50.678 4 U 4.596E+03 0.000E+00 a 0 0 0 0 >> 1662 6.753 3.944 50.685 4 U 4.748E+03 0.000E+00 a 0 0 0 0 >> 1663 5.133 3.932 50.884 4 U 4.459E+03 0.000E+00 a 0 0 0 0 >> 1796 3.998 0.655 14.888 4 U 2.720E+04 0.000E+00 a 0 0 0 0 >> 1801 1.707 0.651 14.873 3 U 2.801E+04 0.000E+00 a 0 3200 3202 3232 #VC 0.49490 #QU 0.524 #SUP 0.78 >> 3589 3202 3232 #VC 0.50510 #QU 0.535 #SUP 0.78 >> 1814 3.447 0.705 21.557 4 U 7.278E+03 0.000E+00 a 0 0 0 0 >> 1816 1.365 0.704 21.692 4 U 5.700E+03 0.000E+00 a 0 0 0 0 >> 2034 0.900 0.373 24.050 4 U 7.556E+03 0.000E+00 a 0 0 0 0 >> 2051 0.828 1.162 22.866 4 U 7.732E+03 0.000E+00 a 0 0 0 0 >> 2078 5.028 0.745 22.945 3 U 8.747E+03 0.000E+00 a 0 3717 3286 3282 #QU 0.514 #SUP 0.51 >> 2100 1.806 2.107 37.558 3 U 5.687E+03 0.000E+00 a 0 3586 3587 3253 #QU 0.750 #SUP 0.75 >> 2118 1.938 1.573 34.217 4 U 6.629E+03 0.000E+00 a 0 0 0 0 >> 2123 0.858 0.533 20.817 4 U 7.671E+03 0.000E+00 a 0 0 0 0 >> 2126 1.908 2.195 31.682 3 U 4.000E+03 0.000E+00 a 0 3426 3425 3421 #VC 0.57342 #QU 0.520 #SUP 0.71 >> 3428 3425 3421 #VC 0.42658 #QU 0.387 #SUP 0.71 >> 2215 1.699 0.535 25.479 3 U 7.293E+03 0.000E+00 a 0 3589 3457 3460 #QU 0.619 #SUP 0.62 >> 2257 3.656 3.108 41.901 4 U 7.787E+03 0.000E+00 a 0 0 0 0 >> 2259 5.025 3.137 41.659 3 U 6.576E+03 0.000E+00 a 0 3717 3174 2706 #QU 0.566 #SUP 0.57 >> 2262 3.991 0.732 13.833 4 U 5.018E+03 0.000E+00 a 0 0 0 0 >> 2263 1.925 0.756 13.875 3 U 5.364E+03 0.000E+00 a 0 3367 3374 3373 #QU 0.605 #SUP 0.60 >> 2266 1.692 0.755 13.770 3 U 1.263E+04 0.000E+00 a 0 3200 3374 3373 #QU 0.487 #SUP 0.49 >> 2267 1.545 0.741 13.810 3 U 1.165E+04 0.000E+00 a 0 3369 3374 3373 #QU 0.651 #SUP 0.65 >> 2276 0.749 1.922 27.938 4 U 1.536E+04 0.000E+00 a 0 0 0 0 >> 2279 3.446 1.924 27.870 4 U 7.774E+03 0.000E+00 a 0 0 0 0 >> 2284 6.134 0.846 15.556 4 U 5.438E+03 0.000E+00 a 0 0 0 0 >> 2489 0.915 1.395 22.538 3 U 4.584E+03 0.000E+00 a 0 3304 3296 3563 #QU 0.711 #SUP 0.71 >> 2490 6.291 1.396 22.631 4 U 2.930E+04 0.000E+00 a 0 0 0 0 >> 2500 1.936 2.243 34.514 4 U 5.586E+03 0.000E+00 a 0 0 0 0 >> 2501 1.395 2.237 34.380 4 U 4.032E+03 0.000E+00 a 0 0 0 0 >> 2502 2.920 -0.196 16.144 3 U 8.166E+03 0.000E+00 a 0 3175 3242 3243 #QU 0.413 #SUP 0.41 >> 2503 2.533 -0.197 16.068 4 U 1.064E+04 0.000E+00 a 0 0 0 0 >> 2504 0.749 -0.197 16.118 3 U 1.478E+04 0.000E+00 a 0 3286 3242 3243 #VC 0.47000 #QU 0.714 #SUP 0.80 >> 3288 3242 3243 #VC 0.53000 #QU 0.293 #SUP 0.80 >> 2505 9.026 -0.201 16.102 3 U 8.938E+03 0.000E+00 a 0 4079 3242 3243 #QU 0.833 #SUP 0.83 >> 2506 6.888 -0.196 16.127 3 U 2.246E+04 0.000E+00 a 0 4016 3242 3243 #QU 0.899 #SUP 0.90 >> 2507 5.811 -0.192 16.140 4 U 1.467E+04 0.000E+00 a 0 0 0 0 >> 2508 4.996 -0.198 16.125 4 U 5.223E+03 0.000E+00 a 0 0 0 0 >> 2509 4.428 1.431 18.556 3 U 4.838E+03 0.000E+00 a 0 3665 3454 2412 #QU 0.608 #SUP 0.61 >> 2510 3.835 1.435 18.611 4 U 6.202E+03 0.000E+00 a 0 0 0 0 >> 2511 2.985 1.428 18.667 4 U 8.209E+03 0.000E+00 a 0 0 0 0 #QU 0.001 >> 2512 6.888 1.150 41.026 3 U 9.826E+03 0.000E+00 a 0 4016 3251 3246 #QU 0.642 #SUP 0.64 >> 2513 5.807 1.155 40.970 3 U 8.939E+03 0.000E+00 a 0 4015 3251 3246 #QU 0.368 #SUP 0.37 >> 2514 9.038 1.143 40.816 3 U 7.980E+03 0.000E+00 a 0 4079 3251 3246 #QU 0.645 #SUP 0.65 >>; >> >> 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 . . 11 ppm . . . 4.7 . . 34261 4 >> 2 . . C 13 H-aliphatic . . 70 ppm . . . 39 . . 34261 4 >> 3 . . H 1 C-aliphatic . . 13.6 ppm . . . 4.7 . . 34261 4 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_5 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 N N 3 H HN stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_5 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_5 >> _Spectral_peak_list.Entry_ID 34261 >> _Spectral_peak_list.ID 5 >> _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.Experiment_ID 6 >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >>#FORMAT xeasy3D >>#INAME 1 H >>#INAME 2 HN >>#INAME 3 N >>#SPECTRUM N15NOESY H HN N >> 96 4.593 9.552 120.598 4 U 4.922E+04 0.000E+00 a 0 0 0 0 #QU 0.006 >> 99 4.389 9.552 120.556 3 U 2.287E+05 0.000E+00 a 0 3295 536 535 #VC 0.46854 #QU 0.628 #SUP 0.90 >> 3115 536 535 #VC 0.53146 #QU 0.734 #SUP 0.90 >> 101 3.619 9.545 120.609 3 U 1.119E+05 0.000E+00 a 0 3294 536 535 #QU 0.891 #SUP 0.89 >> 102 1.394 9.547 120.592 3 U 1.925E+05 0.000E+00 a 0 3296 536 535 #QU 0.863 #SUP 0.86 >> 103 0.917 9.545 120.600 3 U 5.566E+04 0.000E+00 a 0 3304 536 535 #QU 0.644 #SUP 0.64 >> 104 8.189 9.542 120.598 3 U 1.212E+05 0.000E+00 a 0 549 536 535 #QU 0.976 #SUP 0.98 >> 106 6.297 9.566 120.709 4 U 7.126E+04 0.000E+00 a 0 0 0 0 >> 108 6.294 9.542 120.538 4 U 1.009E+05 0.000E+00 a 0 0 0 0 >> 109 4.628 9.031 116.980 3 U 1.128E+05 0.000E+00 a 0 3124 1244 1243 #QU 0.652 #SUP 0.65 >> 110 4.183 9.031 116.983 3 U 3.316E+05 0.000E+00 a 0 3444 1244 1243 #QU 0.732 #SUP 0.73 >> 111 3.307 9.026 116.934 3 U 8.770E+04 0.000E+00 a 0 3188 1244 1243 #QU 0.974 #SUP 0.97 >> 112 3.121 9.035 116.981 3 U 5.780E+04 0.000E+00 a 0 3189 1244 1243 #QU 0.804 #SUP 0.80 >> 113 2.593 9.028 116.989 3 U 7.542E+04 0.000E+00 a 0 3393 1244 1243 #QU 0.703 #SUP 0.70 >> 114 1.748 9.030 116.993 4 U 1.238E+05 0.000E+00 a 0 0 0 0 >> 117 1.490 9.026 117.074 3 U 1.028E+05 0.000E+00 a 0 2970 1244 1243 #QU 0.849 #SUP 0.85 >> 118 1.108 9.029 117.039 4 U 6.954E+04 0.000E+00 a 0 0 0 0 #QU 0.185 >> 119 0.527 9.031 116.972 3 U 2.155E+05 0.000E+00 a 0 3219 1244 1243 #QU 0.858 #SUP 0.86 >> 120 0.373 9.029 116.828 3 U 9.392E+04 0.000E+00 a 0 3481 1244 1243 #QU 0.663 #SUP 0.66 >> 121 8.584 9.026 117.007 3 U 2.719E+05 0.000E+00 a 0 1564 1244 1243 #QU 0.849 #SUP 0.85 >> 122 6.859 9.028 117.010 3 U 8.635E+04 0.000E+00 a 0 3573 1244 1243 #QU 0.884 #SUP 0.88 >> 123 5.477 9.028 117.009 3 U 1.670E+05 0.000E+00 a 0 3149 1244 1243 #QU 0.921 #SUP 0.92 >> 124 4.856 9.029 116.979 3 U 4.569E+05 0.000E+00 a 0 3445 1244 1243 #QU 0.864 #SUP 0.86 >> 125 4.648 9.555 124.732 4 U 2.867E+05 0.000E+00 a 0 0 0 0 >> 127 4.316 9.556 124.737 3 U 5.218E+05 0.000E+00 a 0 3094 427 426 #QU 0.915 #SUP 0.91 >> 128 3.681 9.555 124.766 3 U 2.659E+05 0.000E+00 a 0 3278 427 426 #QU 0.746 #SUP 0.75 >> 129 3.053 9.541 124.899 4 U 4.423E+04 0.000E+00 a 0 0 0 0 >> 130 2.902 9.553 124.843 3 U 9.442E+04 0.000E+00 a 0 3280 427 426 #QU 0.892 #SUP 0.89 >> 131 2.590 9.554 124.728 3 U 1.057E+05 0.000E+00 a 0 3281 427 426 #QU 0.941 #SUP 0.94 >> 132 0.779 9.547 124.737 3 U 5.277E+04 0.000E+00 a 0 3285 427 426 #QU 0.928 #SUP 0.93 >> 133 8.427 9.549 124.806 3 U 1.061E+05 0.000E+00 a 0 128 427 426 #QU 0.968 #SUP 0.97 >> 134 8.416 9.558 124.586 3 U 1.119E+05 0.000E+00 a 0 128 427 426 #QU 0.867 #SUP 0.87 >> 136 8.217 9.553 124.783 3 U 1.170E+05 0.000E+00 a 0 420 427 426 #QU 0.939 #SUP 0.94 >> 137 4.935 9.554 124.671 3 U 1.149E+05 0.000E+00 a 0 3129 427 426 #QU 0.613 #SUP 0.61 >> 138 4.159 8.222 107.930 3 U 1.490E+05 0.000E+00 a 0 3523 1744 1743 #QU 0.808 #SUP 0.81 >> 140 4.015 8.222 108.060 3 U 1.279E+05 0.000E+00 a 0 3522 1744 1743 #QU 0.868 #SUP 0.87 >> 142 1.833 8.220 107.982 3 U 1.898E+05 0.000E+00 a 0 3513 1744 1743 #QU 0.614 #SUP 0.61 >> 143 1.707 8.217 107.904 3 U 1.041E+05 0.000E+00 a 0 3517 1744 1743 #QU 0.606 #SUP 0.61 >> 144 1.466 8.217 107.935 3 U 1.102E+05 0.000E+00 a 0 3515 1744 1743 #QU 0.991 #SUP 0.99 >> 146 1.085 8.220 107.991 3 U 1.286E+05 0.000E+00 a 0 3195 1744 1743 #QU 0.866 #SUP 0.87 >> 147 0.745 8.218 107.925 3 U 6.277E+04 0.000E+00 a 0 3509 1744 1743 #VC 0.76382 #QU 0.343 #SUP 0.50 >> 3538 1744 1743 #VC 0.23618 #QU 0.242 #SUP 0.50 >> 148 0.704 8.221 107.746 3 U 4.559E+04 0.000E+00 a 0 3534 1744 1743 #QU 0.621 #SUP 0.62 >> 149 0.480 8.219 107.958 3 U 2.029E+05 0.000E+00 a 0 3535 1744 1743 #QU 0.840 #SUP 0.84 >> 150 7.513 8.215 107.903 3 U 9.348E+04 0.000E+00 a 0 1554 1744 1743 #QU 0.996 #SUP 1.00 >> 151 5.389 8.223 108.034 4 U 6.028E+04 0.000E+00 a 0 0 0 0 >> 152 5.238 8.220 107.910 3 U 5.830E+05 0.000E+00 a 0 3102 1744 1743 #QU 0.704 #SUP 0.70 >> 153 5.032 8.218 107.904 3 U 9.232E+04 0.000E+00 a 0 3122 1744 1743 #QU 0.595 #SUP 0.60 >> 154 4.536 8.621 125.071 3 U 3.947E+05 0.000E+00 a 0 3105 899 898 #QU 0.495 #SUP 0.49 >> 155 4.367 8.619 124.893 4 U 4.720E+04 0.000E+00 a 0 0 0 0 >> 156 4.345 8.609 125.221 4 U 5.224E+04 0.000E+00 a 0 0 0 0 #QU 0.005 >> 158 3.211 8.623 125.070 3 U 7.265E+04 0.000E+00 a 0 3184 899 898 #QU 0.728 #SUP 0.73 >> 160 1.892 8.615 125.076 3 U 2.237E+05 0.000E+00 a 0 3367 899 898 #QU 0.968 #SUP 0.97 >> 161 1.535 8.559 124.846 4 U 9.496E+04 0.000E+00 a 0 0 0 0 >> 162 1.515 8.620 125.079 3 U 1.233E+05 0.000E+00 a 0 3369 899 898 #QU 0.931 #SUP 0.93 >> 163 1.198 8.615 125.188 4 U 4.669E+04 0.000E+00 a 0 0 0 0 >> 164 0.965 8.620 125.089 3 U 1.182E+05 0.000E+00 a 0 3364 899 898 #VC 0.40124 #QU 0.660 #SUP 0.99 >> 3370 899 898 #VC 0.59876 #QU 0.977 #SUP 0.99 >> 165 0.801 8.562 125.090 4 U 8.360E+04 0.000E+00 a 0 0 0 0 >> 166 0.741 8.617 125.064 3 U 3.153E+05 0.000E+00 a 0 3368 899 898 #VC 0.49886 #QU 0.986 #SUP 1.00 >> 3374 899 898 #VC 0.50114 #QU 0.962 #SUP 1.00 >> 168 4.777 8.627 124.956 4 U 1.013E+05 0.000E+00 a 0 0 0 0 >> 170 9.699 8.619 125.012 3 U 1.258E+05 0.000E+00 a 0 1334 899 898 #QU 0.953 #SUP 0.95 >> 171 9.167 8.614 125.023 3 U 5.684E+04 0.000E+00 a 0 920 899 898 #QU 0.996 #SUP 1.00 >> 172 2.949 9.205 127.693 4 U 4.778E+04 0.000E+00 a 0 0 0 0 >> 173 2.653 9.173 127.520 3 U 1.545E+05 0.000E+00 a 0 3180 920 919 #QU 0.871 #SUP 0.87 >> 175 2.417 9.173 127.472 3 U 9.345E+04 0.000E+00 a 0 3181 920 919 #QU 0.922 #SUP 0.92 >> 177 2.315 9.185 127.134 4 U 5.708E+04 0.000E+00 a 0 0 0 0 >> 178 2.268 9.186 127.327 3 U 6.041E+04 0.000E+00 a 0 3333 920 919 #QU 0.400 #SUP 0.40 >> 179 2.240 9.177 127.658 3 U 8.110E+04 0.000E+00 a 0 3333 920 919 #QU 0.723 #SUP 0.72 >> 181 1.018 9.176 127.662 3 U 8.493E+04 0.000E+00 a 0 3338 920 919 #QU 0.840 #SUP 0.84 >> 182 0.903 9.182 127.540 3 U 1.328E+05 0.000E+00 a 0 3329 920 919 #QU 0.431 #SUP 0.43 >> 185 0.760 9.176 127.513 3 U 2.663E+05 0.000E+00 a 0 3368 920 919 #QU 0.795 #SUP 0.79 >> 187 6.025 9.178 127.566 3 U 8.523E+04 0.000E+00 a 0 2968 920 919 #QU 0.885 #SUP 0.89 >> 190 5.121 9.182 127.566 3 U 7.003E+04 0.000E+00 a 0 3101 920 919 #QU 0.581 #SUP 0.58 >> 191 4.888 9.177 127.123 4 U 5.380E+04 0.000E+00 a 0 0 0 0 >> 192 4.753 9.175 127.519 3 U 4.638E+05 0.000E+00 a 0 3132 920 919 #QU 0.772 #SUP 0.77 >> 193 9.803 9.179 127.442 3 U 1.216E+05 0.000E+00 a 0 695 920 919 #QU 0.890 #SUP 0.89 >> 199 2.136 7.406 112.033 4 U 4.111E+04 0.000E+00 a 0 0 0 0 >> 200 6.790 7.415 111.538 4 U 2.401E+05 0.000E+00 a 0 0 0 0 >> 201 6.717 7.393 111.649 3 U 2.881E+05 0.000E+00 a 0 4162 4160 4161 #QU 0.790 #SUP 0.79 >> 202 4.652 9.138 121.875 4 U 9.311E+05 0.000E+00 a 0 0 0 0 >> 203 3.614 9.139 121.869 3 U 2.318E+05 0.000E+00 a 0 3109 1645 1644 #QU 0.943 #SUP 0.94 >> 204 2.993 9.136 122.112 4 U 1.316E+05 0.000E+00 a 0 0 0 0 >> 206 2.260 9.138 121.827 3 U 1.952E+05 0.000E+00 a 0 3489 1645 1644 #QU 0.683 #SUP 0.68 >> 207 1.925 9.133 121.803 3 U 5.204E+04 0.000E+00 a 0 3496 1645 1644 #QU 0.942 #SUP 0.94 >> 208 1.464 9.131 121.985 4 U 8.034E+04 0.000E+00 a 0 0 0 0 >> 209 0.983 9.136 121.872 3 U 2.546E+05 0.000E+00 a 0 3490 1645 1644 #QU 0.976 #SUP 0.98 >> 212 0.791 9.138 122.212 4 U 5.903E+04 0.000E+00 a 0 0 0 0 >> 213 0.750 9.135 122.189 4 U 5.138E+04 0.000E+00 a 0 0 0 0 >> 215 0.356 9.121 121.930 4 U 8.783E+04 0.000E+00 a 0 0 0 0 >> 216 6.801 9.142 121.571 4 U 3.572E+04 0.000E+00 a 0 0 0 0 >> 217 5.567 9.138 122.223 4 U 1.935E+05 0.000E+00 a 0 0 0 0 >> 221 4.783 9.138 121.929 3 U 1.888E+05 0.000E+00 a 0 3491 1645 1644 #QU 0.849 #SUP 0.85 >> 222 4.652 7.814 105.789 4 U 1.352E+06 0.000E+00 a 0 0 0 0 >> 223 4.079 7.811 105.768 3 U 1.657E+05 0.000E+00 a 0 3657 2154 2153 #VC 0.37477 #QU 0.583 #SUP 0.99 >> 3263 2154 2153 #VC 0.62523 #QU 0.973 #SUP 0.99 >> 224 3.619 7.820 105.865 3 U 1.293E+05 0.000E+00 a 0 3262 2154 2153 #QU 0.724 #SUP 0.72 >> 225 2.164 7.815 105.782 3 U 5.021E+04 0.000E+00 a 0 3658 2154 2153 #QU 0.980 #SUP 0.98 >> 226 4.648 8.695 119.155 4 U 1.189E+06 0.000E+00 a 0 0 0 0 >> 227 4.515 8.699 119.162 3 U 1.328E+05 0.000E+00 a 0 3378 967 966 #QU 0.829 #SUP 0.83 >> 228 3.863 8.695 119.199 3 U 1.609E+05 0.000E+00 a 0 3377 967 966 #QU 0.988 #SUP 0.99 >> 230 1.879 8.690 119.030 3 U 8.346E+04 0.000E+00 a 0 3388 967 966 #QU 0.973 #SUP 0.97 >> 231 1.687 8.695 119.088 3 U 1.554E+05 0.000E+00 a 0 3379 967 966 #QU 0.916 #SUP 0.92 >> 234 1.430 8.693 119.153 3 U 1.099E+05 0.000E+00 a 0 3389 967 966 #QU 0.919 #SUP 0.92 >> 235 1.339 8.696 119.044 4 U 5.701E+04 0.000E+00 a 0 0 0 0 >> 237 4.929 8.693 119.077 3 U 1.249E+05 0.000E+00 a 0 3380 967 966 #QU 0.999 #SUP 1.00 >> 238 4.652 7.266 121.242 4 U 9.342E+05 0.000E+00 a 0 0 0 0 >> 239 4.151 7.268 121.199 3 U 1.679E+05 0.000E+00 a 0 3157 2669 2670 #QU 0.909 #SUP 0.91 >> 241 3.486 7.262 121.196 3 U 6.288E+04 0.000E+00 a 0 3346 2669 2670 #QU 0.946 #SUP 0.95 >> 243 2.197 7.267 121.244 3 U 1.288E+05 0.000E+00 a 0 3350 2669 2670 #QU 0.779 #SUP 0.78 >> 245 1.987 7.261 121.244 3 U 1.391E+05 0.000E+00 a 0 3349 2669 2670 #QU 0.606 #SUP 0.61 >> 248 1.825 7.267 121.248 3 U 5.183E+05 0.000E+00 a 0 3348 2669 2670 #QU 0.816 #SUP 0.82 >> 250 1.528 7.275 121.248 4 U 4.530E+04 0.000E+00 a 0 0 0 0 #QU 0.002 >> 251 1.246 7.258 121.189 4 U 5.930E+04 0.000E+00 a 0 0 0 0 >> 254 1.129 7.248 121.189 4 U 8.615E+04 0.000E+00 a 0 0 0 0 >> 255 8.179 7.258 121.329 3 U 9.680E+04 0.000E+00 a 0 795 2669 2670 #QU 0.859 #SUP 0.86 >> 257 3.260 8.897 123.839 3 U 1.283E+05 0.000E+00 a 0 3186 1317 1316 #QU 0.861 #SUP 0.86 >> 258 3.095 8.897 123.839 3 U 1.010E+05 0.000E+00 a 0 3187 1317 1316 #QU 0.818 #SUP 0.82 >> 262 2.030 8.911 123.904 3 U 7.098E+04 0.000E+00 a 0 3468 1317 1316 #QU 0.339 #SUP 0.34 >> 265 1.616 8.896 123.929 3 U 6.676E+04 0.000E+00 a 0 3448 1317 1316 #QU 0.863 #SUP 0.86 >> 266 1.616 8.915 123.781 4 U 1.035E+05 0.000E+00 a 0 0 0 0 >> 267 1.514 8.910 123.774 3 U 5.127E+04 0.000E+00 a 0 3217 1317 1316 #QU 0.299 #SUP 0.30 >> 268 0.798 8.913 123.776 4 U 4.056E+04 0.000E+00 a 0 0 0 0 >> 269 0.366 8.901 123.827 3 U 8.859E+04 0.000E+00 a 0 3467 1317 1316 #QU 0.524 #SUP 0.52 >> 273 5.666 8.903 123.873 3 U 7.279E+04 0.000E+00 a 0 3150 1317 1316 #QU 0.767 #SUP 0.77 >> 274 5.254 8.910 123.827 3 U 3.977E+05 0.000E+00 a 0 3120 1317 1316 #QU 0.452 #SUP 0.45 >> 276 9.298 8.906 123.872 3 U 1.051E+05 0.000E+00 a 0 1480 1317 1316 #QU 0.589 #SUP 0.59 >> 279 4.655 7.123 117.588 3 U 2.227E+05 0.000E+00 a 0 3141 2340 2341 #QU 0.538 #SUP 0.54 >> 280 4.326 7.125 117.351 3 U 6.206E+04 0.000E+00 a 0 3354 2340 2341 #QU 0.536 #SUP 0.54 >> 281 4.301 7.136 117.652 3 U 5.062E+04 0.000E+00 a 0 3354 2340 2341 #QU 0.570 #SUP 0.57 >> 283 4.072 7.118 117.587 3 U 1.187E+05 0.000E+00 a 0 3103 2340 2341 #QU 0.586 #SUP 0.59 >> 284 2.051 7.119 117.659 3 U 1.369E+05 0.000E+00 a 0 3356 2340 2341 #QU 0.658 #SUP 0.66 >> 286 1.654 7.121 117.589 3 U 1.906E+05 0.000E+00 a 0 3357 2340 2341 #QU 0.912 #SUP 0.91 >> 288 1.487 7.129 117.748 3 U 5.201E+04 0.000E+00 a 0 3345 2340 2341 #QU 0.397 #SUP 0.40 >> 289 1.314 7.119 117.511 3 U 9.168E+04 0.000E+00 a 0 3358 2340 2341 #QU 0.798 #SUP 0.80 >> 290 1.091 7.122 117.473 3 U 1.343E+05 0.000E+00 a 0 3359 2340 2341 #QU 0.729 #SUP 0.73 >> 291 9.429 7.119 117.532 3 U 2.053E+05 0.000E+00 a 0 834 2340 2341 #QU 0.898 #SUP 0.90 >> 292 8.700 7.120 117.581 3 U 2.324E+05 0.000E+00 a 0 2661 2340 2341 #QU 0.946 #SUP 0.95 >> 293 4.650 8.669 122.524 4 U 5.532E+05 0.000E+00 a 0 0 0 0 >> 294 2.912 8.653 123.126 3 U 7.182E+04 0.000E+00 a 0 3183 631 630 #QU 0.773 #SUP 0.77 >> 295 2.688 8.646 123.026 3 U 1.471E+05 0.000E+00 a 0 3182 631 630 #QU 0.953 #SUP 0.95 >> 298 1.937 8.650 122.983 3 U 1.732E+05 0.000E+00 a 0 3284 631 630 #QU 0.471 #SUP 0.47 >> 300 1.291 8.649 123.020 3 U 3.319E+05 0.000E+00 a 0 3321 631 630 #QU 0.976 #SUP 0.98 >> 301 1.118 8.640 122.996 4 U 4.816E+04 0.000E+00 a 0 0 0 0 >> 302 0.784 8.651 123.038 3 U 2.074E+05 0.000E+00 a 0 3285 631 630 #QU 0.838 #SUP 0.84 >> 304 5.824 8.636 123.074 4 U 5.512E+04 0.000E+00 a 0 0 0 0 >> 306 5.668 8.650 122.995 3 U 7.577E+05 0.000E+00 a 0 2969 631 630 #QU 0.719 #SUP 0.72 >> 307 4.817 8.649 123.010 4 U 2.491E+05 0.000E+00 a 0 0 0 0 >> 309 4.646 8.680 121.540 4 U 1.145E+05 0.000E+00 a 0 0 0 0 >> 310 4.632 8.727 121.360 4 U 1.288E+05 0.000E+00 a 0 0 0 0 >> 311 4.538 8.761 121.312 3 U 2.368E+05 0.000E+00 a 0 3275 1032 1031 #QU 0.814 #SUP 0.81 >> 312 4.476 8.721 121.365 4 U 1.189E+05 0.000E+00 a 0 0 0 0 #QU 0.007 >> 313 4.457 8.683 121.483 4 U 5.825E+04 0.000E+00 a 0 0 0 0 >> 315 3.266 8.764 121.381 3 U 4.778E+04 0.000E+00 a 0 3188 1032 1031 #QU 0.246 #SUP 0.25 >> 316 3.093 8.759 121.250 3 U 1.620E+05 0.000E+00 a 0 3176 1032 1031 #QU 0.967 #SUP 0.97 >> 317 2.212 8.757 121.298 3 U 1.930E+05 0.000E+00 a 0 3177 1032 1031 #QU 0.980 #SUP 0.98 >> 318 1.826 8.772 121.787 4 U 5.871E+04 0.000E+00 a 0 0 0 0 >> 319 1.788 8.761 121.196 4 U 1.318E+05 0.000E+00 a 0 0 0 0 >> 321 1.141 8.763 121.355 3 U 1.188E+05 0.000E+00 a 0 3276 1032 1031 #QU 0.945 #SUP 0.94 >> 322 1.087 8.750 121.766 4 U 5.244E+04 0.000E+00 a 0 0 0 0 >> 324 0.714 8.728 121.161 3 U 6.825E+04 0.000E+00 a 0 3534 2656 2657 #QU 0.530 #SUP 0.53 >> 325 0.714 8.717 121.278 3 U 6.516E+04 0.000E+00 a 0 3534 2656 2657 #QU 0.600 #SUP 0.60 >> 326 0.700 8.747 121.615 3 U 4.509E+04 0.000E+00 a 0 3534 2656 2657 #QU 0.704 #SUP 0.70 >> 327 0.540 8.758 121.288 3 U 4.230E+04 0.000E+00 a 0 3219 1032 1031 #QU 0.429 #SUP 0.43 >> 328 6.598 8.762 121.224 3 U 6.008E+04 0.000E+00 a 0 3569 1032 1031 #QU 0.985 #SUP 0.98 >> 329 5.346 8.761 121.267 3 U 4.341E+05 0.000E+00 a 0 3133 1032 1031 #QU 0.771 #SUP 0.77 >> 331 5.110 8.767 121.285 3 U 1.202E+05 0.000E+00 a 0 3106 1032 1031 #QU 0.894 #SUP 0.89 >> 334 9.284 8.709 121.207 3 U 5.083E+04 0.000E+00 a 0 2369 2656 2657 #QU 0.392 #SUP 0.39 >> 335 9.279 8.762 121.267 3 U 1.681E+05 0.000E+00 a 0 1237 1032 1031 #QU 0.984 #SUP 0.98 >> 337 9.048 8.763 121.061 3 U 5.359E+04 0.000E+00 a 0 1244 1032 1031 #QU 0.605 #SUP 0.60 >> 339 2.030 9.305 125.878 3 U 9.795E+04 0.000E+00 a 0 3468 1480 1479 #QU 0.778 #SUP 0.78 >> 341 1.514 9.306 126.010 3 U 4.398E+04 0.000E+00 a 0 3217 1480 1479 #QU 0.765 #SUP 0.77 >> 342 1.009 9.319 125.879 3 U 1.042E+05 0.000E+00 a 0 3469 1480 1479 #QU 0.988 #SUP 0.99 >> 346 0.821 9.312 126.054 4 U 4.778E+04 0.000E+00 a 0 0 0 0 >> 350 0.355 9.310 125.797 3 U 1.322E+05 0.000E+00 a 0 3467 1480 1479 #QU 0.888 #SUP 0.89 >> 352 8.918 9.310 125.720 3 U 7.307E+04 0.000E+00 a 0 1317 1480 1479 #QU 0.598 #SUP 0.60 >> 355 5.125 9.310 125.759 3 U 2.551E+05 0.000E+00 a 0 3121 1480 1479 #QU 0.856 #SUP 0.86 >> 356 4.752 9.311 126.028 3 U 6.850E+04 0.000E+00 a 0 3151 1480 1479 #QU 0.621 #SUP 0.62 >> 358 4.611 7.749 124.514 3 U 1.273E+05 0.000E+00 a 0 3148 1096 1095 #QU 0.611 #SUP 0.61 >> 360 4.532 7.748 124.499 3 U 1.620E+05 0.000E+00 a 0 3562 1096 1095 #QU 0.476 #SUP 0.48 >> 361 4.101 7.741 124.518 3 U 1.916E+05 0.000E+00 a 0 3134 1096 1095 #QU 0.941 #SUP 0.94 >> 363 2.304 7.748 124.548 3 U 1.796E+05 0.000E+00 a 0 3398 1096 1095 #QU 0.619 #SUP 0.62 >> 364 2.123 7.745 124.544 3 U 2.043E+05 0.000E+00 a 0 3399 1096 1095 #QU 0.689 #SUP 0.69 >> 366 1.397 7.741 124.496 3 U 7.594E+04 0.000E+00 a 0 3296 1096 1095 #QU 0.849 #SUP 0.85 >> 367 0.895 7.747 124.493 3 U 4.911E+04 0.000E+00 a 0 3304 1096 1095 #QU 0.585 #SUP 0.59 >> 368 6.303 7.751 124.541 4 U 7.252E+04 0.000E+00 a 0 0 0 0 >> 369 4.649 7.537 102.736 4 U 2.473E+05 0.000E+00 a 0 0 0 0 >> 370 4.011 7.535 102.684 3 U 1.479E+05 0.000E+00 a 0 2755 50 49 #QU 0.854 #SUP 0.85 >> 371 2.927 7.539 102.676 3 U 1.115E+05 0.000E+00 a 0 3190 50 49 #QU 0.853 #SUP 0.85 >> 372 2.718 7.541 102.889 3 U 7.827E+04 0.000E+00 a 0 3191 50 49 #QU 0.349 #SUP 0.35 >> 373 1.161 7.536 102.810 3 U 3.068E+05 0.000E+00 a 0 3192 50 49 #QU 0.548 #SUP 0.55 >> 374 0.907 7.536 102.566 3 U 5.733E+04 0.000E+00 a 0 3304 50 49 #QU 0.862 #SUP 0.86 >> 375 8.439 7.535 102.742 3 U 1.108E+05 0.000E+00 a 0 40 50 49 #QU 0.870 #SUP 0.87 >> 376 4.643 9.258 127.589 3 U 7.021E+05 0.000E+00 a 0 3092 107 106 #QU 0.801 #SUP 0.80 >> 377 3.022 9.256 127.537 3 U 1.929E+05 0.000E+00 a 0 3204 107 106 #QU 0.936 #SUP 0.94 >> 378 2.885 9.258 127.611 3 U 2.072E+05 0.000E+00 a 0 3203 107 106 #QU 0.942 #SUP 0.94 >> 379 2.272 9.263 127.233 4 U 7.185E+04 0.000E+00 a 0 0 0 0 >> 380 2.251 9.246 127.109 4 U 7.685E+04 0.000E+00 a 0 0 0 0 #QU 0.002 >> 383 1.691 9.259 127.556 3 U 1.017E+05 0.000E+00 a 0 3200 107 106 #QU 0.776 #SUP 0.78 >> 385 1.513 9.251 127.408 3 U 5.432E+04 0.000E+00 a 0 3250 107 106 #QU 0.641 #SUP 0.64 >> 387 0.685 9.257 127.583 3 U 3.108E+05 0.000E+00 a 0 3201 107 106 #QU 0.896 #SUP 0.90 >> 388 5.508 9.258 127.566 3 U 1.420E+05 0.000E+00 a 0 3104 107 106 #QU 0.988 #SUP 0.99 >> 389 4.773 9.260 127.103 4 U 1.018E+05 0.000E+00 a 0 0 0 0 >> 390 9.672 9.258 127.613 3 U 1.531E+05 0.000E+00 a 0 498 107 106 #QU 0.931 #SUP 0.93 >> 392 4.659 8.484 120.519 4 U 5.074E+04 0.000E+00 a 0 0 0 0 >> 393 4.655 8.399 120.156 4 U 5.915E+04 0.000E+00 a 0 0 0 0 >> 394 4.442 8.435 120.678 3 U 1.942E+05 0.000E+00 a 0 3096 128 127 #QU 0.989 #SUP 0.99 >> 395 4.311 8.434 120.622 3 U 5.216E+05 0.000E+00 a 0 3094 128 127 #QU 0.785 #SUP 0.79 >> 397 3.381 8.482 120.143 4 U 4.998E+04 0.000E+00 a 0 0 0 0 >> 399 2.902 8.433 120.692 3 U 5.744E+04 0.000E+00 a 0 3280 128 127 #QU 0.957 #SUP 0.96 >> 400 1.956 8.433 120.621 3 U 3.422E+05 0.000E+00 a 0 3284 128 127 #QU 0.913 #SUP 0.91 >> 402 0.782 8.434 120.646 3 U 7.767E+05 0.000E+00 a 0 3285 128 127 #QU 0.790 #SUP 0.79 >> 403 4.948 8.434 120.687 3 U 1.636E+05 0.000E+00 a 0 3129 128 127 #QU 0.417 #SUP 0.42 >> 404 9.539 8.435 120.586 3 U 1.530E+05 0.000E+00 a 0 427 128 127 #QU 0.972 #SUP 0.97 >> 406 4.511 8.613 119.414 3 U 1.144E+05 0.000E+00 a 0 3105 881 880 #QU 0.949 #SUP 0.95 >> 409 3.981 8.621 118.868 3 U 5.333E+04 0.000E+00 a 0 3274 1281 1280 #QU 0.409 #SUP 0.41 >> 410 3.935 8.588 119.161 4 U 5.051E+04 0.000E+00 a 0 0 0 0 #QU 0.004 >> 411 3.669 8.614 119.396 4 U 5.754E+04 0.000E+00 a 0 0 0 0 >> 413 2.153 8.615 119.396 3 U 7.282E+04 0.000E+00 a 0 3360 881 880 #QU 0.956 #SUP 0.96 >> 416 1.870 8.611 119.284 3 U 1.616E+05 0.000E+00 a 0 3366 881 880 #QU 0.631 #SUP 0.63 >> 418 1.469 8.602 119.231 4 U 1.490E+05 0.000E+00 a 0 0 0 0 >> 419 1.447 8.607 119.527 3 U 1.461E+05 0.000E+00 a 0 3506 1697 1696 #QU 0.264 #SUP 0.26 >> 420 1.178 8.617 119.354 4 U 5.623E+04 0.000E+00 a 0 0 0 0 >> 421 1.117 8.616 119.691 3 U 4.981E+04 0.000E+00 a 0 3479 1697 1696 #QU 0.819 #SUP 0.82 >> 423 0.981 8.611 119.691 3 U 1.001E+05 0.000E+00 a 0 3478 1697 1696 #QU 0.611 #SUP 0.61 >> 424 0.928 8.607 119.299 3 U 1.632E+05 0.000E+00 a 0 3364 881 880 #QU 0.956 #SUP 0.96 >> 426 0.760 8.614 119.605 3 U 1.435E+05 0.000E+00 a 0 3509 1697 1696 #VC 0.58870 #QU 0.784 #SUP 0.90 >> 3512 1697 1696 #VC 0.41130 #QU 0.519 #SUP 0.90 >> 427 4.907 8.590 119.676 4 U 6.035E+04 0.000E+00 a 0 0 0 0 >> 429 4.563 8.795 111.129 3 U 1.867E+05 0.000E+00 a 0 3378 960 959 #QU 0.867 #SUP 0.87 >> 430 4.292 8.790 111.097 3 U 5.779E+04 0.000E+00 a 0 3210 960 959 #QU 0.647 #SUP 0.65 >> 431 3.869 8.795 111.112 3 U 1.849E+05 0.000E+00 a 0 3377 960 959 #QU 0.971 #SUP 0.97 >> 433 3.332 8.790 111.226 3 U 1.209E+05 0.000E+00 a 0 3375 960 959 #QU 0.957 #SUP 0.96 >> 434 2.917 8.792 111.158 3 U 9.288E+04 0.000E+00 a 0 3376 960 959 #QU 0.960 #SUP 0.96 >> 435 1.840 8.795 111.062 3 U 4.603E+04 0.000E+00 a 0 3446 960 959 #QU 0.849 #SUP 0.85 >> 436 1.283 8.792 111.106 4 U 2.743E+05 0.000E+00 a 0 0 0 0 >> 437 8.482 8.791 111.008 4 U 8.049E+04 0.000E+00 a 0 0 0 0 >> 438 7.130 8.792 111.098 3 U 6.074E+04 0.000E+00 a 0 3583 960 959 #QU 0.991 #SUP 0.99 >> 440 5.569 8.794 111.140 3 U 6.713E+05 0.000E+00 a 0 3118 960 959 #QU 0.721 #SUP 0.72 >> 441 5.401 8.797 111.053 3 U 1.091E+05 0.000E+00 a 0 3137 960 959 #QU 0.350 #SUP 0.35 >> 442 4.922 8.791 111.144 3 U 1.544E+05 0.000E+00 a 0 3107 960 959 #QU 0.643 #SUP 0.64 >> 444 9.204 8.795 111.171 3 U 7.195E+04 0.000E+00 a 0 937 960 959 #QU 0.990 #SUP 0.99 >> 445 4.101 7.721 123.232 3 U 1.040E+05 0.000E+00 a 0 3134 1078 1077 #QU 0.868 #SUP 0.87 >> 446 2.983 7.705 123.278 4 U 7.726E+04 0.000E+00 a 0 0 0 0 >> 447 2.693 7.707 122.978 3 U 4.965E+04 0.000E+00 a 0 3391 1078 1077 #QU 0.922 #SUP 0.92 >> 448 2.322 7.718 123.120 4 U 5.112E+04 0.000E+00 a 0 0 0 0 >> 451 2.119 7.718 123.553 3 U 5.313E+04 0.000E+00 a 0 3399 1078 1077 #QU 0.386 #SUP 0.39 >> 453 1.816 7.707 123.386 4 U 5.547E+04 0.000E+00 a 0 0 0 0 >> 454 1.641 7.715 123.189 3 U 1.511E+05 0.000E+00 a 0 3396 1078 1077 #VC 0.59707 #QU 0.941 #SUP 0.97 >> 3437 1078 1077 #VC 0.40293 #QU 0.556 #SUP 0.97 >> 456 0.699 7.704 123.107 3 U 5.068E+04 0.000E+00 a 0 3435 1078 1077 #QU 0.951 #SUP 0.95 >> 457 0.529 7.713 123.181 3 U 8.583E+04 0.000E+00 a 0 3436 1078 1077 #QU 0.917 #SUP 0.92 >> 458 7.115 7.709 123.162 3 U 7.839E+04 0.000E+00 a 0 3579 1078 1077 #QU 0.597 #SUP 0.60 >> 459 6.626 7.717 123.191 3 U 5.321E+04 0.000E+00 a 0 3569 1078 1077 #VC 0.51383 #QU 0.497 #SUP 0.77 >> 3581 1078 1077 #VC 0.48617 #QU 0.545 #SUP 0.77 >> 460 5.416 7.708 123.167 4 U 6.462E+04 0.000E+00 a 0 0 0 0 >> 461 5.359 7.718 123.342 4 U 6.309E+04 0.000E+00 a 0 0 0 0 #QU 0.007 >> 463 5.047 7.710 123.238 3 U 5.193E+05 0.000E+00 a 0 3147 1078 1077 #QU 0.772 #SUP 0.77 >> 464 8.578 7.708 123.241 3 U 1.715E+05 0.000E+00 a 0 1205 1078 1077 #QU 0.952 #SUP 0.95 >> 465 3.023 7.722 131.529 4 U 1.475E+05 0.000E+00 a 0 0 0 0 >> 466 2.704 7.725 131.497 3 U 1.744E+05 0.000E+00 a 0 3391 1055 1054 #QU 0.807 #SUP 0.81 >> 467 2.219 7.725 131.704 3 U 5.249E+04 0.000E+00 a 0 3177 1055 1054 #QU 0.790 #SUP 0.79 >> 468 2.204 7.735 131.542 3 U 4.939E+04 0.000E+00 a 0 3177 1055 1054 #QU 0.763 #SUP 0.76 >> 469 1.534 7.722 131.546 3 U 9.543E+04 0.000E+00 a 0 3305 1055 1054 #QU 0.751 #SUP 0.75 >> 471 1.233 7.731 131.546 4 U 4.590E+04 0.000E+00 a 0 0 0 0 >> 472 0.691 7.720 131.537 3 U 6.081E+04 0.000E+00 a 0 3299 1055 1054 #QU 0.464 #SUP 0.46 >> 476 7.116 7.722 131.409 3 U 6.313E+04 0.000E+00 a 0 3579 1055 1054 #QU 0.547 #SUP 0.55 >> 477 6.627 7.718 131.462 3 U 1.029E+05 0.000E+00 a 0 3569 1055 1054 #QU 0.830 #SUP 0.83 >> 478 5.340 7.718 131.642 4 U 6.939E+04 0.000E+00 a 0 0 0 0 >> 480 5.096 7.721 131.504 3 U 6.242E+05 0.000E+00 a 0 3106 1055 1054 #QU 0.793 #SUP 0.79 >> 481 9.135 7.719 131.537 3 U 1.825E+05 0.000E+00 a 0 570 1055 1054 #QU 0.975 #SUP 0.98 >> 482 8.782 7.724 131.674 3 U 4.247E+04 0.000E+00 a 0 1032 1055 1054 #QU 0.658 #SUP 0.66 >> 484 4.659 7.704 120.849 4 U 7.017E+04 0.000E+00 a 0 0 0 0 >> 485 4.142 7.706 120.791 3 U 7.041E+04 0.000E+00 a 0 3401 1163 1162 #QU 0.942 #SUP 0.94 >> 486 3.844 7.704 120.787 3 U 9.928E+04 0.000E+00 a 0 3402 1163 1162 #QU 0.983 #SUP 0.98 >> 488 2.650 7.705 120.786 4 U 8.279E+04 0.000E+00 a 0 0 0 0 >> 489 2.242 7.711 120.752 4 U 5.721E+04 0.000E+00 a 0 0 0 0 >> 490 2.233 7.706 120.913 4 U 4.724E+04 0.000E+00 a 0 0 0 0 >> 492 2.025 7.713 120.929 4 U 5.106E+04 0.000E+00 a 0 0 0 0 #QU 0.006 >> 494 1.787 7.707 120.897 3 U 2.975E+05 0.000E+00 a 0 3409 1163 1162 #QU 0.939 #SUP 0.94 >> 495 1.521 7.707 120.838 3 U 6.241E+04 0.000E+00 a 0 3414 1163 1162 #QU 0.708 #SUP 0.71 >> 496 1.280 7.707 120.888 4 U 2.878E+05 0.000E+00 a 0 0 0 0 >> 497 0.979 7.705 121.039 3 U 4.380E+04 0.000E+00 a 0 3490 1163 1162 #QU 0.643 #SUP 0.64 >> 498 4.854 7.708 120.887 3 U 1.627E+05 0.000E+00 a 0 3408 1163 1162 #QU 0.686 #SUP 0.69 >> 499 8.037 7.706 120.958 3 U 2.392E+05 0.000E+00 a 0 1156 1163 1162 #QU 0.935 #SUP 0.94 >> 500 4.651 8.465 119.437 3 U 6.732E+05 0.000E+00 a 0 3502 1683 1682 #QU 0.593 #SUP 0.59 >> 501 0.778 8.430 119.490 4 U 3.966E+04 0.000E+00 a 0 0 0 0 #QU 0.105 >> 502 7.535 8.424 118.974 3 U 5.796E+04 0.000E+00 a 0 1673 1683 1682 #QU 0.319 #SUP 0.32 >> 504 4.650 8.150 121.919 3 U 1.789E+06 0.000E+00 a 0 3438 1223 1222 #QU 0.556 #SUP 0.56 >> 505 4.523 8.153 121.715 4 U 7.812E+04 0.000E+00 a 0 0 0 0 >> 506 4.342 8.154 121.840 4 U 4.812E+04 0.000E+00 a 0 0 0 0 >> 507 2.357 8.152 121.863 4 U 9.486E+04 0.000E+00 a 0 0 0 0 >> 508 2.202 8.149 121.866 3 U 1.429E+05 0.000E+00 a 0 3443 1223 1222 #QU 0.580 #SUP 0.58 >> 509 2.040 8.150 121.898 3 U 1.971E+05 0.000E+00 a 0 3441 1223 1222 #QU 0.513 #SUP 0.51 >> 510 1.663 8.151 121.890 3 U 6.064E+04 0.000E+00 a 0 3437 1223 1222 #VC 0.42300 #QU 0.611 #SUP 0.83 >> 3670 1223 1222 #VC 0.57700 #QU 0.574 #SUP 0.83 >> 511 0.711 8.151 121.854 3 U 1.090E+05 0.000E+00 a 0 3435 1223 1222 #QU 0.886 #SUP 0.89 >> 513 0.532 8.156 121.943 3 U 1.392E+05 0.000E+00 a 0 3436 1223 1222 #QU 0.932 #SUP 0.93 >> 514 0.367 8.142 121.923 3 U 5.146E+04 0.000E+00 a 0 3481 1223 1222 #QU 0.768 #SUP 0.77 >> 516 5.385 8.145 121.922 3 U 1.171E+05 0.000E+00 a 0 3135 1223 1222 #QU 0.870 #SUP 0.87 >> 517 4.771 8.152 121.821 4 U 1.085E+05 0.000E+00 a 0 0 0 0 >> 519 9.168 8.147 121.881 3 U 9.887E+04 0.000E+00 a 0 2377 1223 1222 #QU 0.836 #SUP 0.84 >> 520 8.579 8.154 121.759 3 U 6.876E+04 0.000E+00 a 0 1205 1223 1222 #QU 0.988 #SUP 0.99 >> 524 4.378 8.736 113.580 3 U 1.707E+05 0.000E+00 a 0 3474 1533 1532 #QU 0.887 #SUP 0.89 >> 525 3.975 8.736 113.683 3 U 8.963E+04 0.000E+00 a 0 3274 1533 1532 #QU 0.968 #SUP 0.97 >> 526 3.678 8.739 113.482 3 U 1.905E+05 0.000E+00 a 0 3473 1533 1532 #QU 0.999 #SUP 1.00 >> 527 1.127 8.736 113.601 3 U 2.263E+05 0.000E+00 a 0 3271 1533 1532 #QU 0.909 #SUP 0.91 >> 528 7.507 8.743 113.660 3 U 5.244E+04 0.000E+00 a 0 1554 1533 1532 #QU 0.971 #SUP 0.97 >> 529 5.171 8.736 113.583 3 U 5.140E+05 0.000E+00 a 0 3152 1533 1532 #QU 0.770 #SUP 0.77 >> 530 9.483 8.743 113.533 3 U 5.632E+04 0.000E+00 a 0 1540 1533 1532 #QU 0.789 #SUP 0.79 >> 532 4.025 8.449 123.979 3 U 4.880E+04 0.000E+00 a 0 2755 40 39 #QU 0.639 #SUP 0.64 >> 533 3.847 8.449 123.909 3 U 4.927E+04 0.000E+00 a 0 3653 40 39 #QU 0.946 #SUP 0.95 >> 534 2.929 8.452 123.804 3 U 1.878E+05 0.000E+00 a 0 3190 40 39 #QU 0.888 #SUP 0.89 >> 536 2.714 8.452 123.961 3 U 1.378E+05 0.000E+00 a 0 3191 40 39 #QU 0.633 #SUP 0.63 >> 538 2.332 8.460 123.733 4 U 4.655E+04 0.000E+00 a 0 0 0 0 >> 539 1.176 8.448 124.072 3 U 6.178E+04 0.000E+00 a 0 3192 40 39 #QU 0.493 #SUP 0.49 >> 540 0.917 8.448 123.880 3 U 1.105E+05 0.000E+00 a 0 3304 40 39 #QU 0.615 #SUP 0.62 >> 543 7.541 8.452 124.004 3 U 1.580E+05 0.000E+00 a 0 50 40 39 #QU 0.777 #SUP 0.78 >> 544 4.651 7.986 115.610 3 U 8.987E+05 0.000E+00 a 0 3114 841 840 #QU 0.985 #SUP 0.99 >> 546 7.574 7.989 115.619 3 U 6.512E+04 0.000E+00 a 0 441 841 840 #QU 0.982 #SUP 0.98 >> 548 4.621 7.216 125.998 3 U 5.912E+04 0.000E+00 a 0 3141 2179 2180 #QU 0.372 #SUP 0.37 >> 549 4.489 7.220 126.126 4 U 6.981E+04 0.000E+00 a 0 0 0 0 #QU 0.009 >> 550 4.344 7.211 126.101 3 U 2.831E+05 0.000E+00 a 0 3451 2179 2180 #QU 0.733 #SUP 0.73 >> 551 3.770 7.218 126.106 3 U 9.207E+04 0.000E+00 a 0 3140 2179 2180 #QU 0.891 #SUP 0.89 >> 552 1.933 7.207 126.118 3 U 6.701E+04 0.000E+00 a 0 3450 2179 2180 #QU 0.993 #SUP 0.99 >> 553 1.561 7.208 126.044 3 U 1.309E+05 0.000E+00 a 0 3452 2179 2180 #QU 0.996 #SUP 1.00 >> 554 1.387 7.210 125.968 3 U 1.137E+05 0.000E+00 a 0 3456 2179 2180 #VC 0.59631 #QU 0.921 #SUP 0.96 >> 3454 2179 2180 #VC 0.40369 #QU 0.439 #SUP 0.96 >> 555 1.238 7.212 126.152 3 U 1.941E+05 0.000E+00 a 0 3453 2179 2180 #QU 0.901 #SUP 0.90 >> 556 0.529 7.210 126.160 3 U 5.287E+04 0.000E+00 a 0 3457 2179 2180 #QU 0.929 #SUP 0.93 >> 557 9.494 7.213 126.104 3 U 7.272E+04 0.000E+00 a 0 2195 2179 2180 #QU 0.975 #SUP 0.97 >> 558 2.164 9.411 130.536 3 U 1.985E+05 0.000E+00 a 0 3287 480 479 #QU 0.817 #SUP 0.82 >> 559 1.554 9.416 130.528 3 U 1.139E+05 0.000E+00 a 0 3320 480 479 #QU 0.437 #SUP 0.44 >> 561 1.171 9.407 130.589 3 U 5.021E+04 0.000E+00 a 0 3290 480 479 #QU 0.890 #SUP 0.89 >> 562 0.780 9.408 130.578 3 U 5.480E+05 0.000E+00 a 0 3237 480 479 #VC 0.54837 #QU 0.504 #SUP 0.78 >> 3288 480 479 #VC 0.45163 #QU 0.561 #SUP 0.78 >> 563 5.702 9.412 130.645 4 U 4.964E+04 0.000E+00 a 0 0 0 0 >> 565 4.927 9.408 130.547 3 U 5.792E+05 0.000E+00 a 0 3127 480 479 #QU 0.755 #SUP 0.75 >> 566 4.333 9.167 117.216 3 U 4.673E+05 0.000E+00 a 0 3211 1271 1270 #QU 0.609 #SUP 0.61 >> 569 3.629 9.126 116.668 4 U 5.318E+04 0.000E+00 a 0 0 0 0 >> 570 2.912 9.179 116.781 4 U 5.413E+04 0.000E+00 a 0 0 0 0 >> 571 2.794 9.160 116.887 4 U 4.888E+04 0.000E+00 a 0 0 0 0 >> 573 2.350 9.183 116.649 4 U 1.169E+05 0.000E+00 a 0 0 0 0 >> 574 2.053 9.166 116.969 4 U 5.869E+04 0.000E+00 a 0 0 0 0 >> 575 1.479 9.166 117.233 3 U 4.807E+05 0.000E+00 a 0 2970 1271 1270 #QU 0.913 #SUP 0.91 >> 576 1.315 9.160 116.917 3 U 3.790E+04 0.000E+00 a 0 3383 1271 1270 #QU 0.561 #SUP 0.56 >> 577 1.190 9.178 116.748 3 U 6.186E+04 0.000E+00 a 0 3290 529 528 #QU 0.521 #SUP 0.52 >> 578 1.139 9.173 117.052 3 U 6.035E+04 0.000E+00 a 0 3271 1271 1270 #QU 0.560 #SUP 0.56 >> 581 8.634 9.168 117.226 3 U 3.724E+05 0.000E+00 a 0 1281 1271 1270 #QU 0.908 #SUP 0.91 >> 582 4.918 9.164 117.239 3 U 2.918E+05 0.000E+00 a 0 3107 1271 1270 #QU 0.992 #SUP 0.99 >> 583 4.695 9.171 117.080 3 U 6.890E+05 0.000E+00 a 0 3136 1271 1270 #QU 0.729 #SUP 0.73 >> 586 9.535 9.177 116.701 3 U 5.104E+04 0.000E+00 a 0 536 529 528 #QU 0.912 #SUP 0.91 >> 587 4.660 8.490 122.764 3 U 1.006E+06 0.000E+00 a 0 3110 2385 2386 #QU 0.360 #SUP 0.36 >> 588 4.435 8.453 122.534 3 U 3.349E+05 0.000E+00 a 0 3166 145 144 #QU 0.714 #SUP 0.71 >> 589 3.785 8.450 122.459 3 U 4.900E+04 0.000E+00 a 0 3501 1627 1626 #QU 0.355 #SUP 0.36 >> 591 2.653 8.489 122.788 3 U 1.971E+05 0.000E+00 a 0 3261 2385 2386 #VC 0.47565 #QU 0.530 #SUP 0.81 >> 3260 2385 2386 #VC 0.52435 #QU 0.589 #SUP 0.81 >> 592 2.408 8.448 122.565 3 U 1.048E+05 0.000E+00 a 0 3488 1627 1626 #QU 0.896 #SUP 0.90 >> 594 2.204 8.447 122.611 4 U 1.753E+05 0.000E+00 a 0 0 0 0 >> 595 2.045 8.450 122.562 3 U 3.409E+05 0.000E+00 a 0 3226 145 144 #VC 0.71215 #QU 0.912 #SUP 0.93 >> 3495 1627 1626 #VC 0.28785 #QU 0.220 #SUP 0.93 >> 596 1.910 8.492 122.754 4 U 6.569E+04 0.000E+00 a 0 0 0 0 >> 597 1.706 8.452 122.518 3 U 4.206E+05 0.000E+00 a 0 3200 145 144 #VC 0.49717 #QU 0.763 #SUP 0.95 >> 3589 145 144 #VC 0.50283 #QU 0.769 #SUP 0.95 >> 599 0.798 8.457 122.591 3 U 2.600E+05 0.000E+00 a 0 4316 145 144 #QU 0.828 #SUP 0.83 >> 601 0.680 8.450 122.546 3 U 1.947E+05 0.000E+00 a 0 3201 145 144 #QU 0.956 #SUP 0.96 >> 602 7.569 8.459 122.886 3 U 6.192E+04 0.000E+00 a 0 441 2385 2386 #VC 0.70651 #QU 0.515 #SUP 0.64 >> 1673 1627 1626 #VC 0.29349 #QU 0.249 #SUP 0.64 >> 603 7.565 8.483 122.757 3 U 7.416E+04 0.000E+00 a 0 441 2385 2386 #QU 0.928 #SUP 0.93 >> 606 5.260 8.449 122.610 3 U 1.193E+05 0.000E+00 a 0 3154 1627 1626 #QU 0.563 #SUP 0.56 >> 607 4.878 8.446 122.590 3 U 5.505E+05 0.000E+00 a 0 3165 1627 1626 #QU 0.760 #SUP 0.76 >> 608 9.214 8.447 122.549 3 U 8.745E+04 0.000E+00 a 0 4050 145 144 #QU 0.423 #SUP 0.42 >> 609 2.940 9.795 128.838 3 U 4.908E+04 0.000E+00 a 0 3175 695 694 #QU 0.615 #SUP 0.62 >> 610 2.649 9.793 128.966 3 U 5.081E+04 0.000E+00 a 0 3180 695 694 #QU 0.821 #SUP 0.82 >> 611 2.620 9.790 128.839 3 U 4.878E+04 0.000E+00 a 0 3180 695 694 #QU 0.614 #SUP 0.61 >> 612 2.239 9.798 128.848 3 U 1.678E+05 0.000E+00 a 0 3333 695 694 #QU 0.793 #SUP 0.79 >> 613 1.083 9.798 128.800 4 U 1.956E+05 0.000E+00 a 0 0 0 0 >> 614 0.885 9.796 128.846 3 U 3.475E+05 0.000E+00 a 0 3329 695 694 #VC 0.49966 #QU 0.868 #SUP 1.00 >> 3336 695 694 #VC 0.50034 #QU 0.988 #SUP 1.00 >> 615 9.179 9.800 128.792 3 U 1.118E+05 0.000E+00 a 0 920 695 694 #QU 0.930 #SUP 0.93 >> 616 7.117 9.803 128.787 3 U 4.483E+04 0.000E+00 a 0 3547 695 694 #QU 0.837 #SUP 0.84 >> 617 5.619 9.795 128.824 3 U 4.069E+05 0.000E+00 a 0 3100 695 694 #QU 0.769 #SUP 0.77 >> 618 5.016 9.801 128.839 3 U 8.954E+04 0.000E+00 a 0 3130 695 694 #QU 0.875 #SUP 0.87 >> 619 4.689 9.797 128.771 4 U 4.485E+04 0.000E+00 a 0 0 0 0 >> 620 4.650 8.656 127.717 3 U 3.741E+05 0.000E+00 a 0 3110 2733 2734 #QU 0.531 #SUP 0.53 >> 621 4.493 8.627 127.962 4 U 5.628E+04 0.000E+00 a 0 0 0 0 >> 625 1.971 8.634 127.883 3 U 1.880E+05 0.000E+00 a 0 3585 166 165 #QU 0.861 #SUP 0.86 >> 626 1.806 8.639 127.874 3 U 1.014E+05 0.000E+00 a 0 3586 166 165 #QU 0.958 #SUP 0.96 >> 628 1.604 8.650 127.788 3 U 9.969E+04 0.000E+00 a 0 3618 2733 2734 #VC 0.54672 #QU 0.714 #SUP 0.79 >> 3631 2733 2734 #VC 0.45328 #QU 0.276 #SUP 0.79 >> 629 0.752 8.639 127.894 3 U 2.578E+05 0.000E+00 a 0 3286 166 165 #QU 0.362 #SUP 0.36 >> 631 0.424 8.635 127.994 3 U 4.752E+04 0.000E+00 a 0 3248 166 165 #QU 0.782 #SUP 0.78 >> 632 -0.202 8.635 127.830 3 U 2.443E+05 0.000E+00 a 0 3242 166 165 #QU 0.861 #SUP 0.86 >> 633 5.325 8.635 127.851 3 U 1.182E+05 0.000E+00 a 0 3112 166 165 #QU 0.996 #SUP 1.00 >> 634 4.922 8.637 127.825 3 U 5.942E+05 0.000E+00 a 0 3252 166 165 #QU 0.734 #SUP 0.73 >> 635 9.016 8.651 127.779 3 U 5.453E+04 0.000E+00 a 0 4079 166 165 #QU 0.783 #SUP 0.78 >> 636 8.968 8.642 127.977 3 U 5.307E+04 0.000E+00 a 0 867 166 165 #VC 0.62816 #QU 0.898 #SUP 0.95 >> 4079 166 165 #VC 0.37184 #QU 0.491 #SUP 0.95 >> 637 4.649 8.593 121.105 3 U 2.296E+05 0.000E+00 a 0 3438 1205 1204 #QU 0.810 #SUP 0.81 >> 638 4.296 8.593 121.374 4 U 5.927E+04 0.000E+00 a 0 0 0 0 >> 639 2.074 8.582 121.026 3 U 8.747E+04 0.000E+00 a 0 3209 1205 1204 #QU 0.671 #SUP 0.67 >> 641 1.935 8.592 121.094 3 U 9.294E+04 0.000E+00 a 0 2998 1205 1204 #QU 0.764 #SUP 0.76 >> 642 1.639 8.587 120.967 3 U 2.076E+05 0.000E+00 a 0 3396 1205 1204 #VC 0.44224 #QU 0.430 #SUP 0.90 >> 3437 1205 1204 #VC 0.55776 #QU 0.820 #SUP 0.90 >> 643 1.490 8.585 121.053 3 U 1.094E+05 0.000E+00 a 0 2994 1205 1204 #QU 0.994 #SUP 0.99 >> 645 0.698 8.593 121.140 3 U 1.390E+05 0.000E+00 a 0 3435 1205 1204 #QU 0.910 #SUP 0.91 >> 646 0.536 8.590 121.106 3 U 1.380E+05 0.000E+00 a 0 3436 1205 1204 #QU 0.880 #SUP 0.88 >> 648 7.723 8.594 121.096 3 U 1.806E+05 0.000E+00 a 0 1078 1205 1204 #QU 0.818 #SUP 0.82 >> 650 4.885 8.590 120.991 3 U 3.879E+05 0.000E+00 a 0 2997 1205 1204 #QU 0.781 #SUP 0.78 >> 651 4.651 8.185 107.308 4 U 1.027E+06 0.000E+00 a 0 0 0 0 >> 653 4.064 8.182 107.293 3 U 1.084E+05 0.000E+00 a 0 3347 795 794 #QU 0.997 #SUP 1.00 >> 654 3.488 8.189 107.376 3 U 1.225E+05 0.000E+00 a 0 3346 795 794 #QU 0.892 #SUP 0.89 >> 655 7.267 8.190 107.381 3 U 6.601E+04 0.000E+00 a 0 2669 795 794 #QU 0.865 #SUP 0.86 >> 657 3.222 9.711 130.461 3 U 1.779E+05 0.000E+00 a 0 3184 1334 1333 #QU 0.957 #SUP 0.96 >> 659 2.613 9.717 130.467 3 U 1.538E+05 0.000E+00 a 0 3185 1334 1333 #QU 0.962 #SUP 0.96 >> 660 1.891 9.712 130.545 3 U 9.748E+04 0.000E+00 a 0 3367 1334 1333 #QU 0.901 #SUP 0.90 >> 661 0.743 9.706 130.507 3 U 1.046E+05 0.000E+00 a 0 3368 1334 1333 #VC 0.75944 #QU 0.897 #SUP 0.93 >> 3374 1334 1333 #VC 0.24056 #QU 0.285 #SUP 0.93 >> 662 8.629 9.712 130.510 3 U 9.853E+04 0.000E+00 a 0 899 1334 1333 #QU 0.931 #SUP 0.93 >> 663 6.026 9.716 130.494 4 U 7.575E+04 0.000E+00 a 0 0 0 0 #QU 0.004 >> 664 5.667 9.711 130.482 3 U 4.421E+05 0.000E+00 a 0 3150 1334 1333 #QU 0.667 #SUP 0.67 >> 665 4.698 9.714 130.386 3 U 5.129E+04 0.000E+00 a 0 3132 1334 1333 #QU 0.631 #SUP 0.63 >> 666 4.604 9.162 124.444 3 U 3.303E+05 0.000E+00 a 0 3124 2377 2378 #QU 0.829 #SUP 0.83 >> 667 2.410 9.157 124.379 3 U 8.249E+04 0.000E+00 a 0 3488 2377 2378 #QU 0.929 #SUP 0.93 >> 668 2.041 9.168 124.482 4 U 1.495E+05 0.000E+00 a 0 0 0 0 >> 671 1.112 9.166 124.416 3 U 8.141E+04 0.000E+00 a 0 3479 2377 2378 #QU 0.880 #SUP 0.88 >> 673 0.361 9.159 124.442 3 U 1.010E+05 0.000E+00 a 0 3481 2377 2378 #QU 0.836 #SUP 0.84 >> 674 8.165 9.164 124.466 3 U 7.333E+04 0.000E+00 a 0 1223 2377 2378 #QU 0.859 #SUP 0.86 >> 676 4.870 9.165 124.465 3 U 1.196E+05 0.000E+00 a 0 3165 2377 2378 #QU 0.897 #SUP 0.90 >> 678 4.661 8.782 127.596 3 U 5.127E+04 0.000E+00 a 0 3110 2671 2672 #QU 0.458 #SUP 0.46 >> 680 2.117 8.777 127.308 3 U 7.865E+04 0.000E+00 a 0 3337 2671 2672 #QU 0.841 #SUP 0.84 >> 683 1.922 8.773 127.308 3 U 5.316E+04 0.000E+00 a 0 3344 2671 2672 #QU 0.575 #SUP 0.58 >> 684 1.598 8.779 127.494 3 U 1.896E+05 0.000E+00 a 0 3264 2671 2672 #QU 0.628 #SUP 0.63 >> 685 1.090 8.782 127.459 3 U 5.576E+04 0.000E+00 a 0 3335 2671 2672 #QU 0.250 #SUP 0.25 >> 686 0.873 8.780 127.560 3 U 2.203E+05 0.000E+00 a 0 3213 2671 2672 #VC 0.56767 #QU 0.833 #SUP 0.91 >> 3336 2671 2672 #VC 0.43233 #QU 0.482 #SUP 0.91 >> 687 0.630 8.782 127.402 3 U 1.964E+05 0.000E+00 a 0 3266 2671 2672 #QU 0.810 #SUP 0.81 >> 688 0.027 8.783 127.349 3 U 8.669E+04 0.000E+00 a 0 3265 2671 2672 #QU 0.975 #SUP 0.97 >> 691 5.096 8.784 127.519 3 U 7.580E+04 0.000E+00 a 0 3101 2671 2672 #QU 0.681 #SUP 0.68 >> 692 4.952 8.780 127.328 3 U 6.319E+05 0.000E+00 a 0 3159 2671 2672 #QU 0.742 #SUP 0.74 >> 694 9.466 8.780 127.540 3 U 1.280E+05 0.000E+00 a 0 713 2671 2672 #QU 0.789 #SUP 0.79 >> 696 2.929 8.969 120.856 3 U 5.681E+04 0.000E+00 a 0 2972 1299 1298 #VC 0.75006 #QU 0.914 #SUP 0.93 >> 3376 1299 1298 #VC 0.24994 #QU 0.213 #SUP 0.93 >> 697 2.351 8.971 120.984 4 U 8.633E+04 0.000E+00 a 0 0 0 0 >> 698 2.216 8.970 120.950 4 U 1.721E+05 0.000E+00 a 0 0 0 0 >> 699 2.023 8.973 120.914 3 U 1.810E+05 0.000E+00 a 0 3447 1299 1298 #QU 0.638 #SUP 0.64 >> 700 1.856 8.972 120.968 3 U 9.097E+04 0.000E+00 a 0 3446 1299 1298 #QU 0.922 #SUP 0.92 >> 701 1.617 8.972 120.969 3 U 3.045E+05 0.000E+00 a 0 3448 1299 1298 #QU 0.907 #SUP 0.91 >> 703 1.300 8.979 120.876 3 U 7.528E+04 0.000E+00 a 0 3383 1299 1298 #QU 0.377 #SUP 0.38 >> 706 8.634 8.974 120.843 3 U 4.715E+04 0.000E+00 a 0 1281 1299 1298 #QU 0.874 #SUP 0.87 >> 708 6.031 8.976 120.858 3 U 4.596E+04 0.000E+00 a 0 2968 1299 1298 #QU 0.635 #SUP 0.63 >> 709 6.008 8.970 121.104 3 U 5.120E+04 0.000E+00 a 0 2968 1299 1298 #QU 0.719 #SUP 0.72 >> 710 5.571 8.980 120.950 4 U 9.343E+04 0.000E+00 a 0 0 0 0 #QU 0.067 >> 712 5.380 8.971 120.966 3 U 6.786E+05 0.000E+00 a 0 3137 1299 1298 #QU 0.766 #SUP 0.77 >> 715 5.207 8.971 121.015 3 U 5.235E+04 0.000E+00 a 0 3120 1299 1298 #QU 0.502 #SUP 0.50 >> 716 9.534 8.970 121.004 3 U 2.379E+05 0.000E+00 a 0 930 1299 1298 #QU 0.889 #SUP 0.89 >> 717 4.458 9.139 128.518 3 U 4.943E+05 0.000E+00 a 0 3144 570 569 #QU 0.702 #SUP 0.70 >> 718 4.130 9.135 128.307 4 U 4.230E+04 0.000E+00 a 0 0 0 0 >> 719 4.060 9.145 128.318 4 U 4.774E+04 0.000E+00 a 0 0 0 0 >> 720 2.987 9.131 128.597 4 U 5.207E+04 0.000E+00 a 0 0 0 0 >> 721 2.952 9.151 128.621 3 U 4.955E+04 0.000E+00 a 0 3392 570 569 #QU 0.714 #SUP 0.71 >> 722 2.714 9.138 128.587 3 U 8.142E+04 0.000E+00 a 0 3391 570 569 #QU 0.664 #SUP 0.66 >> 724 2.323 9.126 128.508 3 U 5.409E+04 0.000E+00 a 0 3300 570 569 #QU 0.992 #SUP 0.99 >> 725 1.517 9.138 128.607 3 U 2.495E+05 0.000E+00 a 0 3305 570 569 #QU 0.965 #SUP 0.97 >> 726 1.228 9.150 128.333 4 U 4.368E+04 0.000E+00 a 0 0 0 0 >> 727 1.175 9.149 128.718 3 U 4.854E+04 0.000E+00 a 0 3310 570 569 #QU 0.518 #SUP 0.52 >> 728 1.171 9.134 128.585 3 U 6.351E+04 0.000E+00 a 0 3310 570 569 #QU 0.811 #SUP 0.81 >> 730 0.905 9.151 128.133 3 U 5.670E+04 0.000E+00 a 0 3304 570 569 #QU 0.451 #SUP 0.45 >> 731 0.674 9.140 128.541 3 U 2.612E+05 0.000E+00 a 0 3299 570 569 #QU 0.791 #SUP 0.79 >> 732 8.212 9.133 128.556 3 U 5.098E+04 0.000E+00 a 0 549 570 569 #QU 0.840 #SUP 0.84 >> 733 7.736 9.143 128.526 3 U 1.732E+05 0.000E+00 a 0 1055 570 569 #QU 0.784 #SUP 0.78 >> 734 7.111 9.136 128.577 3 U 8.252E+04 0.000E+00 a 0 3579 570 569 #QU 0.636 #SUP 0.64 >> 735 5.359 9.139 128.532 3 U 1.133E+05 0.000E+00 a 0 3116 570 569 #QU 0.932 #SUP 0.93 >> 736 5.093 9.133 128.502 3 U 5.633E+04 0.000E+00 a 0 3106 570 569 #QU 0.831 #SUP 0.83 >> 738 4.345 8.428 127.765 3 U 4.893E+04 0.000E+00 a 0 3451 1357 1356 #QU 0.738 #SUP 0.74 >> 740 2.606 8.422 127.642 3 U 5.146E+04 0.000E+00 a 0 3185 1357 1356 #QU 0.977 #SUP 0.98 >> 741 2.114 8.438 127.894 4 U 4.685E+04 0.000E+00 a 0 0 0 0 >> 742 1.961 8.428 127.768 3 U 9.976E+04 0.000E+00 a 0 3450 1357 1356 #QU 0.752 #SUP 0.75 >> 743 1.588 8.433 127.625 4 U 1.076E+05 0.000E+00 a 0 0 0 0 >> 744 6.772 8.428 127.664 3 U 2.436E+05 0.000E+00 a 0 3571 1357 1356 #QU 0.860 #SUP 0.86 >> 745 5.622 8.433 127.728 3 U 2.290E+05 0.000E+00 a 0 3108 1357 1356 #QU 0.533 #SUP 0.53 >> 746 5.131 8.430 127.732 4 U 5.796E+04 0.000E+00 a 0 0 0 0 >> 752 4.652 7.618 117.869 4 U 1.034E+06 0.000E+00 a 0 0 0 0 >> 753 4.608 7.564 117.309 4 U 1.192E+05 0.000E+00 a 0 0 0 0 >> 754 2.655 7.616 117.993 3 U 4.417E+04 0.000E+00 a 0 3677 1761 1760 #QU 0.513 #SUP 0.51 >> 757 1.598 7.621 117.915 3 U 1.110E+05 0.000E+00 a 0 3530 1761 1760 #QU 0.479 #SUP 0.48 >> 758 0.892 7.565 117.353 4 U 6.667E+04 0.000E+00 a 0 0 0 0 >> 759 5.589 7.555 117.642 4 U 4.641E+04 0.000E+00 a 0 0 0 0 >> 761 5.234 7.620 117.800 3 U 5.705E+04 0.000E+00 a 0 3156 1761 1760 #QU 0.914 #SUP 0.91 >> 763 4.645 9.508 118.071 3 U 6.430E+04 0.000E+00 a 0 3141 2195 2196 #QU 0.319 #SUP 0.32 >> 766 4.108 9.495 118.142 3 U 6.021E+04 0.000E+00 a 0 3455 2195 2196 #QU 0.857 #SUP 0.86 >> 767 1.425 9.499 118.101 3 U 1.733E+05 0.000E+00 a 0 3454 2195 2196 #QU 0.981 #SUP 0.98 >> 769 7.207 9.486 118.194 3 U 4.592E+04 0.000E+00 a 0 2179 2195 2196 #QU 0.881 #SUP 0.88 >> 771 6.986 9.496 118.004 4 U 6.268E+04 0.000E+00 a 0 0 0 0 >> 772 4.645 8.467 116.007 4 U 4.570E+05 0.000E+00 a 0 0 0 0 >> 773 3.640 8.467 116.154 3 U 3.165E+05 0.000E+00 a 0 3258 2144 2143 #QU 0.773 #SUP 0.77 >> 774 2.068 8.469 116.126 3 U 1.721E+05 0.000E+00 a 0 3713 2144 2143 #QU 0.902 #SUP 0.90 >> 776 1.571 8.468 116.182 3 U 1.917E+05 0.000E+00 a 0 3593 2144 2143 #QU 0.723 #SUP 0.72 >> 777 0.854 8.466 116.109 3 U 5.240E+04 0.000E+00 a 0 3617 2144 2143 #QU 0.633 #SUP 0.63 >> 778 0.029 8.466 116.082 3 U 1.120E+05 0.000E+00 a 0 3265 2144 2143 #QU 0.716 #SUP 0.72 >> 780 5.271 8.466 116.156 3 U 5.913E+05 0.000E+00 a 0 3255 2144 2143 #QU 0.669 #SUP 0.67 >> 781 4.640 8.605 121.256 3 U 1.959E+05 0.000E+00 a 0 3438 1205 1204 #QU 0.593 #SUP 0.59 >> 782 4.427 8.618 121.257 3 U 8.793E+04 0.000E+00 a 0 3096 190 189 #QU 0.788 #SUP 0.79 >> 783 3.886 8.627 121.316 3 U 9.753E+04 0.000E+00 a 0 3171 190 189 #QU 0.985 #SUP 0.99 >> 784 3.677 8.632 121.373 3 U 5.103E+04 0.000E+00 a 0 3278 190 189 #QU 0.349 #SUP 0.35 >> 785 3.084 8.632 121.415 3 U 1.724E+05 0.000E+00 a 0 3172 190 189 #QU 0.894 #SUP 0.89 >> 786 2.170 8.605 121.014 3 U 4.940E+04 0.000E+00 a 0 3208 1205 1204 #QU 0.413 #SUP 0.41 >> 788 2.030 8.612 120.979 3 U 5.732E+04 0.000E+00 a 0 3209 1205 1204 #QU 0.466 #SUP 0.47 >> 789 1.478 8.605 121.065 3 U 7.829E+04 0.000E+00 a 0 2994 1205 1204 #QU 0.790 #SUP 0.79 >> 790 0.754 8.624 121.107 3 U 1.044E+05 0.000E+00 a 0 3285 190 189 #QU 0.325 #SUP 0.32 >> 791 0.747 8.628 121.288 3 U 1.064E+05 0.000E+00 a 0 3286 190 189 #QU 0.844 #SUP 0.84 >> 792 4.968 8.625 121.197 3 U 1.030E+05 0.000E+00 a 0 3717 190 189 #QU 0.643 #SUP 0.64 >> 794 4.815 8.627 121.355 3 U 3.831E+05 0.000E+00 a 0 3095 190 189 #QU 0.889 #SUP 0.89 >> 795 4.654 8.287 125.510 4 U 1.135E+05 0.000E+00 a 0 0 0 0 >> 796 2.887 8.280 125.124 3 U 1.806E+05 0.000E+00 a 0 3183 617 616 #QU 0.887 #SUP 0.89 >> 797 2.690 8.275 125.132 3 U 1.089E+05 0.000E+00 a 0 3182 617 616 #QU 0.961 #SUP 0.96 >> 798 1.595 8.268 125.395 4 U 6.057E+04 0.000E+00 a 0 0 0 0 >> 800 1.545 8.284 125.226 3 U 5.974E+04 0.000E+00 a 0 3320 617 616 #QU 0.857 #SUP 0.86 >> 801 1.320 8.261 125.387 3 U 5.337E+04 0.000E+00 a 0 3321 617 616 #VC 0.53583 #QU 0.340 #SUP 0.63 >> 3383 617 616 #VC 0.46417 #QU 0.446 #SUP 0.63 >> 802 1.273 8.279 125.224 3 U 1.100E+05 0.000E+00 a 0 3383 617 616 #QU 0.792 #SUP 0.79 >> 803 1.092 8.267 125.359 3 U 6.248E+04 0.000E+00 a 0 3195 1587 1586 #VC 0.54114 #QU 0.251 #SUP 0.46 >> 3479 1587 1586 #VC 0.45886 #QU 0.277 #SUP 0.46 >> 804 0.849 8.280 125.171 3 U 2.915E+05 0.000E+00 a 0 3318 617 616 #QU 0.823 #SUP 0.82 >> 805 5.662 8.282 125.179 3 U 1.170E+05 0.000E+00 a 0 2969 617 616 #QU 0.906 #SUP 0.91 >> 808 5.185 8.278 125.151 3 U 5.609E+05 0.000E+00 a 0 3145 617 616 #QU 0.737 #SUP 0.74 >> 811 4.846 8.270 125.192 3 U 5.797E+04 0.000E+00 a 0 3119 617 616 #QU 0.898 #SUP 0.90 >> 812 8.900 8.277 125.138 3 U 1.818E+05 0.000E+00 a 0 1019 617 616 #QU 0.954 #SUP 0.95 >> 813 8.662 8.286 125.139 3 U 6.129E+04 0.000E+00 a 0 631 617 616 #QU 0.712 #SUP 0.71 >> 818 4.649 8.536 115.832 4 U 2.844E+05 0.000E+00 a 0 0 0 0 >> 819 4.417 8.520 115.500 4 U 5.733E+04 0.000E+00 a 0 0 0 0 >> 821 4.259 8.520 115.510 3 U 1.482E+05 0.000E+00 a 0 3170 200 199 #QU 0.837 #SUP 0.84 >> 822 3.902 8.521 115.586 3 U 6.645E+04 0.000E+00 a 0 3171 200 199 #QU 0.931 #SUP 0.93 >> 823 3.866 8.526 115.748 3 U 5.338E+04 0.000E+00 a 0 3171 200 199 #QU 0.519 #SUP 0.52 >> 824 3.666 8.518 115.708 3 U 5.704E+04 0.000E+00 a 0 3278 200 199 #QU 0.397 #SUP 0.40 >> 826 3.093 8.518 115.475 3 U 1.487E+05 0.000E+00 a 0 3172 200 199 #QU 0.832 #SUP 0.83 >> 827 2.832 8.520 115.496 3 U 1.176E+05 0.000E+00 a 0 3173 200 199 #QU 0.815 #SUP 0.82 >> 828 2.282 8.520 115.502 4 U 1.436E+05 0.000E+00 a 0 0 0 0 >> 830 2.077 8.519 115.523 3 U 3.010E+05 0.000E+00 a 0 3254 200 199 #QU 0.630 #SUP 0.63 >> 834 5.194 8.510 115.610 4 U 8.510E+04 0.000E+00 a 0 0 0 0 >> 835 5.013 8.520 115.539 3 U 3.123E+05 0.000E+00 a 0 3717 200 199 #QU 0.850 #SUP 0.85 >> 836 4.814 8.517 115.498 3 U 2.245E+05 0.000E+00 a 0 3630 200 199 #QU 0.994 #SUP 0.99 >> 837 4.644 9.258 126.525 4 U 5.070E+04 0.000E+00 a 0 0 0 0 >> 838 2.280 9.283 126.848 4 U 6.978E+04 0.000E+00 a 0 0 0 0 >> 839 0.857 9.285 126.791 4 U 6.169E+04 0.000E+00 a 0 0 0 0 >> 841 0.404 9.293 126.879 4 U 4.089E+04 0.000E+00 a 0 0 0 0 >> 843 4.932 9.262 126.964 3 U 1.896E+05 0.000E+00 a 0 3714 2369 2370 #QU 0.737 #SUP 0.74 >> 846 2.937 9.541 108.077 3 U 1.965E+05 0.000E+00 a 0 2972 930 929 #QU 0.987 #SUP 0.99 >> 847 2.407 9.542 108.011 3 U 9.147E+04 0.000E+00 a 0 3181 930 929 #QU 0.933 #SUP 0.93 >> 848 2.247 9.543 108.125 4 U 6.675E+04 0.000E+00 a 0 0 0 0 >> 849 1.623 9.545 108.037 3 U 1.142E+05 0.000E+00 a 0 3448 930 929 #QU 0.822 #SUP 0.82 >> 850 0.840 9.551 108.057 3 U 7.700E+04 0.000E+00 a 0 3330 930 929 #QU 0.749 #SUP 0.75 >> 851 9.210 9.546 108.131 3 U 8.109E+04 0.000E+00 a 0 937 930 929 #QU 0.941 #SUP 0.94 >> 852 8.969 9.542 108.116 3 U 1.843E+05 0.000E+00 a 0 1299 930 929 #QU 0.951 #SUP 0.95 >> 853 6.027 9.543 108.057 3 U 4.640E+05 0.000E+00 a 0 2968 930 929 #QU 0.759 #SUP 0.76 >> 854 5.661 9.548 107.957 4 U 8.331E+04 0.000E+00 a 0 0 0 0 #QU 0.006 >> 855 5.629 9.538 108.078 3 U 8.621E+04 0.000E+00 a 0 3100 930 929 #QU 0.527 #SUP 0.53 >> 856 5.460 9.542 108.079 3 U 1.460E+05 0.000E+00 a 0 2971 930 929 #QU 0.963 #SUP 0.96 >> 866 1.493 6.783 112.088 4 U 4.700E+04 0.000E+00 a 0 0 0 0 >> 867 1.239 6.770 112.059 4 U 6.751E+04 0.000E+00 a 0 0 0 0 >> 870 7.509 6.775 111.848 4 U 5.891E+05 0.000E+00 a 0 0 0 0 >> 872 7.392 6.702 111.573 4 U 2.841E+05 0.000E+00 a 0 0 0 0 >> 873 7.354 6.777 111.661 4 U 1.161E+05 0.000E+00 a 0 0 0 0 >> 875 4.327 8.629 118.504 3 U 2.506E+05 0.000E+00 a 0 3210 1281 1280 #VC 0.29703 #QU 0.263 #SUP 0.77 >> 3211 1281 1280 #VC 0.70297 #QU 0.688 #SUP 0.77 >> 876 4.085 8.643 118.212 4 U 5.134E+04 0.000E+00 a 0 0 0 0 >> 877 3.104 8.636 118.125 4 U 5.062E+04 0.000E+00 a 0 0 0 0 >> 878 2.794 8.643 118.284 4 U 4.886E+04 0.000E+00 a 0 0 0 0 >> 879 2.436 8.632 118.488 4 U 5.560E+04 0.000E+00 a 0 0 0 0 >> 880 2.403 8.635 118.224 4 U 5.983E+04 0.000E+00 a 0 0 0 0 >> 882 2.225 8.629 118.652 4 U 6.982E+04 0.000E+00 a 0 0 0 0 >> 883 2.199 8.628 118.432 4 U 6.856E+04 0.000E+00 a 0 0 0 0 >> 885 2.030 8.574 118.565 4 U 5.563E+04 0.000E+00 a 0 0 0 0 >> 886 2.017 8.630 118.498 3 U 2.839E+05 0.000E+00 a 0 3447 1281 1280 #QU 0.685 #SUP 0.68 >> 887 1.996 8.574 118.740 4 U 5.587E+04 0.000E+00 a 0 0 0 0 >> 888 1.856 8.628 118.566 3 U 2.052E+05 0.000E+00 a 0 3446 1281 1280 #QU 0.945 #SUP 0.95 >> 891 1.492 8.576 118.746 4 U 1.004E+05 0.000E+00 a 0 0 0 0 >> 893 1.481 8.631 118.504 3 U 4.279E+05 0.000E+00 a 0 2970 1281 1280 #QU 0.863 #SUP 0.86 >> 894 1.318 8.628 118.566 3 U 4.707E+04 0.000E+00 a 0 3383 1281 1280 #QU 0.538 #SUP 0.54 >> 895 1.313 8.635 118.323 3 U 6.992E+04 0.000E+00 a 0 3383 1281 1280 #QU 0.485 #SUP 0.49 >> 898 1.128 8.638 118.427 3 U 8.290E+04 0.000E+00 a 0 3271 1281 1280 #QU 0.715 #SUP 0.71 >> 899 1.113 8.616 118.785 3 U 4.494E+04 0.000E+00 a 0 3271 1281 1280 #QU 0.509 #SUP 0.51 >> 900 5.378 8.630 118.438 3 U 2.115E+05 0.000E+00 a 0 3137 1281 1280 #QU 0.964 #SUP 0.96 >> 901 5.189 8.629 118.334 3 U 4.598E+04 0.000E+00 a 0 3152 1281 1280 #QU 0.525 #SUP 0.53 >> 902 4.930 8.628 118.495 3 U 1.183E+05 0.000E+00 a 0 3107 1281 1280 #QU 0.960 #SUP 0.96 >> 903 9.159 8.630 118.533 3 U 3.208E+05 0.000E+00 a 0 1271 1281 1280 #QU 0.965 #SUP 0.97 >> 904 8.948 8.629 118.500 3 U 2.385E+05 0.000E+00 a 0 1520 1281 1280 #QU 0.770 #SUP 0.77 >> 906 4.628 7.394 119.034 4 U 1.322E+05 0.000E+00 a 0 0 0 0 >> 907 3.829 7.394 119.056 4 U 4.521E+04 0.000E+00 a 0 0 0 0 #QU 0.006 >> 908 2.893 7.394 118.934 3 U 2.033E+05 0.000E+00 a 0 3193 63 62 #QU 0.807 #SUP 0.81 >> 909 2.539 7.396 118.897 3 U 2.408E+05 0.000E+00 a 0 3194 63 62 #QU 0.855 #SUP 0.85 >> 910 2.367 7.400 118.880 4 U 4.860E+04 0.000E+00 a 0 0 0 0 >> 911 2.157 7.397 119.013 4 U 4.625E+04 0.000E+00 a 0 0 0 0 >> 912 4.816 7.394 118.940 3 U 1.670E+05 0.000E+00 a 0 3125 63 62 #QU 0.940 #SUP 0.94 >> 913 4.651 8.286 121.539 3 U 2.432E+05 0.000E+00 a 0 3110 2379 2380 #QU 0.424 #SUP 0.42 >> 914 4.479 8.290 121.582 3 U 5.223E+05 0.000E+00 a 0 3158 2379 2380 #QU 0.747 #SUP 0.75 >> 915 3.761 8.289 121.596 3 U 1.701E+05 0.000E+00 a 0 3168 2379 2380 #QU 0.741 #SUP 0.74 >> 916 1.588 8.284 121.406 3 U 7.300E+04 0.000E+00 a 0 3631 2379 2380 #VC 0.30576 #QU 0.352 #SUP 0.92 >> 3264 2379 2380 #VC 0.69424 #QU 0.879 #SUP 0.92 >> 917 1.056 8.288 121.621 3 U 7.516E+04 0.000E+00 a 0 3169 2379 2380 #QU 0.851 #SUP 0.85 >> 918 1.044 8.298 121.377 3 U 5.063E+04 0.000E+00 a 0 3169 2379 2380 #QU 0.785 #SUP 0.78 >> 919 0.869 8.276 121.257 3 U 3.938E+04 0.000E+00 a 0 3617 2379 2380 #VC 0.56408 #QU 0.685 #SUP 0.75 >> 3336 2379 2380 #VC 0.43592 #QU 0.207 #SUP 0.75 >> 920 0.838 8.291 121.668 3 U 6.379E+04 0.000E+00 a 0 3617 2379 2380 #QU 0.618 #SUP 0.62 >> 921 0.646 8.287 121.512 3 U 8.718E+04 0.000E+00 a 0 3266 2379 2380 #QU 0.602 #SUP 0.60 >> 922 0.024 8.290 121.561 3 U 2.405E+05 0.000E+00 a 0 3265 2379 2380 #QU 0.894 #SUP 0.89 >> 923 4.862 8.285 121.569 3 U 1.121E+05 0.000E+00 a 0 3139 2379 2380 #QU 0.670 #SUP 0.67 >> 925 8.747 8.284 121.559 3 U 5.300E+04 0.000E+00 a 0 2671 2379 2380 #QU 0.771 #SUP 0.77 >> 926 4.494 9.137 126.338 4 U 4.389E+04 0.000E+00 a 0 0 0 0 >> 929 4.429 9.152 126.027 3 U 5.692E+04 0.000E+00 a 0 3532 1787 1786 #QU 0.846 #SUP 0.85 >> 930 4.403 9.151 126.211 3 U 5.013E+04 0.000E+00 a 0 3532 1787 1786 #QU 0.631 #SUP 0.63 >> 931 1.584 9.146 126.182 3 U 1.544E+05 0.000E+00 a 0 3530 1787 1786 #QU 0.769 #SUP 0.77 >> 932 1.432 9.145 126.165 3 U 1.910E+05 0.000E+00 a 0 3531 1787 1786 #QU 0.878 #SUP 0.88 >> 934 1.127 9.143 126.111 3 U 1.598E+05 0.000E+00 a 0 3528 1787 1786 #QU 0.557 #SUP 0.56 >> 936 0.758 9.148 126.001 3 U 1.161E+05 0.000E+00 a 0 3470 1787 1786 #VC 0.39878 #QU 0.356 #SUP 0.89 >> 3538 1787 1786 #VC 0.60122 #QU 0.822 #SUP 0.89 >> 937 0.461 9.145 126.175 3 U 7.227E+04 0.000E+00 a 0 3535 1787 1786 #QU 0.900 #SUP 0.90 >> 938 5.242 9.143 126.142 3 U 3.811E+05 0.000E+00 a 0 3156 1787 1786 #QU 0.814 #SUP 0.81 >> 939 9.644 9.142 126.067 1 U 9.830E+04 0.000E+00 a 0 1498 1787 1786 >> 940 4.636 9.137 123.099 4 U 4.953E+04 0.000E+00 a 0 0 0 0 >> 941 2.993 9.142 123.035 4 U 6.793E+04 0.000E+00 a 0 0 0 0 >> 942 1.494 9.135 122.650 3 U 7.708E+04 0.000E+00 a 0 3313 2373 2374 #QU 0.753 #SUP 0.75 >> 944 1.474 9.123 122.438 3 U 8.798E+04 0.000E+00 a 0 3313 2373 2374 #QU 0.605 #SUP 0.61 >> 945 0.350 9.136 122.430 3 U 9.739E+04 0.000E+00 a 0 3314 2373 2374 #VC 0.44095 #QU 0.561 #SUP 0.87 >> 3467 2373 2374 #VC 0.55905 #QU 0.712 #SUP 0.87 >> 947 4.656 8.360 112.876 4 U 9.325E+04 0.000E+00 a 0 0 0 0 >> 948 4.258 8.367 113.007 3 U 1.251E+05 0.000E+00 a 0 3170 407 406 #QU 0.885 #SUP 0.88 >> 949 3.856 8.361 112.763 3 U 4.665E+04 0.000E+00 a 0 3171 407 406 #QU 0.495 #SUP 0.50 >> 950 3.146 8.363 113.056 3 U 8.712E+04 0.000E+00 a 0 3174 407 406 #QU 0.928 #SUP 0.93 >> 951 2.890 8.360 112.892 3 U 6.145E+04 0.000E+00 a 0 3175 407 406 #QU 0.891 #SUP 0.89 >> 952 2.062 8.366 113.050 4 U 1.299E+05 0.000E+00 a 0 0 0 0 >> 953 1.168 8.358 112.969 3 U 1.247E+05 0.000E+00 a 0 3272 407 406 #QU 0.952 #SUP 0.95 >> 954 0.788 8.366 112.930 3 U 1.169E+05 0.000E+00 a 0 3285 407 406 #QU 0.889 #SUP 0.89 >> 955 7.163 8.362 112.821 3 U 5.571E+04 0.000E+00 a 0 3547 407 406 #QU 0.647 #SUP 0.65 >> 956 5.202 8.364 113.004 3 U 6.947E+05 0.000E+00 a 0 3126 407 406 #VC 0.51474 #QU 0.659 #SUP 0.91 >> 3113 407 406 #VC 0.48526 #QU 0.746 #SUP 0.91 >> 957 5.006 8.362 112.969 3 U 1.784E+05 0.000E+00 a 0 3717 407 406 #QU 0.863 #SUP 0.86 >> 960 4.446 8.489 120.150 3 U 4.445E+05 0.000E+00 a 0 2993 1009 1008 #QU 0.707 #SUP 0.71 >> 961 3.865 8.488 120.172 4 U 5.470E+04 0.000E+00 a 0 0 0 0 >> 962 3.315 8.489 120.217 4 U 5.291E+04 0.000E+00 a 0 0 0 0 >> 963 2.454 8.486 120.054 4 U 1.947E+05 0.000E+00 a 0 0 0 0 >> 964 2.094 8.488 120.125 3 U 1.545E+05 0.000E+00 a 0 2992 1009 1008 #QU 0.955 #SUP 0.95 >> 965 1.917 8.493 120.286 4 U 5.120E+04 0.000E+00 a 0 0 0 0 >> 966 1.855 8.487 120.025 4 U 6.380E+04 0.000E+00 a 0 0 0 0 >> 967 1.734 8.502 120.183 4 U 4.285E+04 0.000E+00 a 0 0 0 0 #QU 0.004 >> 968 1.482 8.488 120.111 3 U 1.111E+05 0.000E+00 a 0 2970 1009 1008 #QU 0.796 #SUP 0.80 >> 969 1.284 8.488 120.130 3 U 5.779E+05 0.000E+00 a 0 3383 1009 1008 #QU 0.964 #SUP 0.96 >> 970 4.915 8.487 120.147 3 U 3.552E+05 0.000E+00 a 0 3107 1009 1008 #QU 0.553 #SUP 0.55 >> 971 8.884 8.498 120.038 3 U 6.654E+04 0.000E+00 a 0 1019 1009 1008 #QU 0.812 #SUP 0.81 >> 972 4.661 8.986 126.641 4 U 1.367E+05 0.000E+00 a 0 0 0 0 >> 973 1.956 8.997 126.835 3 U 1.088E+05 0.000E+00 a 0 3344 744 743 #QU 0.915 #SUP 0.92 >> 974 1.528 8.990 126.854 3 U 5.535E+04 0.000E+00 a 0 3345 744 743 #QU 0.748 #SUP 0.75 >> 976 1.124 8.993 126.730 3 U 1.396E+05 0.000E+00 a 0 3335 744 743 #QU 0.930 #SUP 0.93 >> 977 4.976 8.994 126.714 3 U 3.280E+05 0.000E+00 a 0 3131 744 743 #QU 0.871 #SUP 0.87 >> 979 2.604 8.576 122.895 3 U 1.549E+05 0.000E+00 a 0 3393 1564 1563 #QU 0.908 #SUP 0.91 >> 981 1.704 8.579 122.860 3 U 2.084E+05 0.000E+00 a 0 3394 1564 1563 #QU 0.832 #SUP 0.83 >> 982 1.498 8.576 122.859 3 U 1.738E+05 0.000E+00 a 0 2970 1564 1563 #QU 0.788 #SUP 0.79 >> 983 1.264 8.568 123.091 4 U 4.889E+04 0.000E+00 a 0 0 0 0 >> 984 1.087 8.576 122.881 3 U 2.606E+05 0.000E+00 a 0 3195 1564 1563 #QU 0.946 #SUP 0.95 >> 987 0.804 8.574 122.932 4 U 6.117E+04 0.000E+00 a 0 0 0 0 >> 989 0.510 8.579 122.911 3 U 1.828E+05 0.000E+00 a 0 3219 1564 1563 #QU 0.625 #SUP 0.63 >> 990 6.836 8.580 122.854 3 U 4.764E+04 0.000E+00 a 0 3573 1564 1563 #QU 0.904 #SUP 0.90 >> 991 5.653 8.574 122.965 4 U 4.560E+04 0.000E+00 a 0 0 0 0 >> 992 5.009 8.578 122.878 3 U 1.699E+05 0.000E+00 a 0 3122 1564 1563 #QU 0.917 #SUP 0.92 >> 993 4.879 8.576 122.879 3 U 7.035E+05 0.000E+00 a 0 3153 1564 1563 #QU 0.634 #SUP 0.63 >> 995 9.036 8.577 122.908 3 U 1.853E+05 0.000E+00 a 0 1244 1564 1563 #QU 0.861 #SUP 0.86 >> 997 4.658 7.860 114.678 4 U 2.060E+05 0.000E+00 a 0 0 0 0 >> 999 4.265 7.856 114.799 3 U 6.831E+04 0.000E+00 a 0 3170 180 179 #QU 0.858 #SUP 0.86 >> 1000 3.897 7.859 114.747 3 U 7.212E+04 0.000E+00 a 0 3171 180 179 #QU 0.947 #SUP 0.95 >> 1001 2.814 7.861 114.650 4 U 7.419E+04 0.000E+00 a 0 0 0 0 >> 1002 2.094 7.858 114.633 3 U 1.409E+05 0.000E+00 a 0 3587 180 179 #VC 0.54860 #QU 0.984 #SUP 0.99 >> 3713 180 179 #VC 0.45140 #QU 0.276 #SUP 0.99 >> 1003 1.986 7.862 114.702 3 U 2.241E+05 0.000E+00 a 0 3585 180 179 #QU 0.522 #SUP 0.52 >> 1004 1.815 7.864 114.609 3 U 1.240E+05 0.000E+00 a 0 3586 180 179 #QU 0.938 #SUP 0.94 >> 1006 0.756 7.861 114.626 3 U 7.873E+04 0.000E+00 a 0 3286 180 179 #QU 0.612 #SUP 0.61 >> 1007 6.578 7.860 114.724 4 U 8.608E+04 0.000E+00 a 0 0 0 0 >> 1009 5.336 7.861 114.667 3 U 7.923E+05 0.000E+00 a 0 3112 180 179 #QU 0.842 #SUP 0.84 >> 1010 5.064 7.862 114.655 3 U 1.528E+05 0.000E+00 a 0 4163 180 179 #QU 0.743 #SUP 0.74 >> 1011 4.821 7.864 114.692 3 U 1.677E+05 0.000E+00 a 0 3095 180 179 #QU 0.831 #SUP 0.83 >> 1012 9.030 7.871 114.614 3 U 5.158E+04 0.000E+00 a 0 4079 180 179 #QU 0.697 #SUP 0.70 >> 1013 8.611 7.859 114.663 3 U 1.949E+05 0.000E+00 a 0 4076 180 179 #QU 0.848 #SUP 0.85 >> 1014 4.649 8.181 123.120 3 U 4.711E+04 0.000E+00 a 0 3098 549 548 #QU 0.665 #SUP 0.67 >> 1016 2.909 9.724 127.372 3 U 7.345E+04 0.000E+00 a 0 3175 677 676 #QU 0.764 #SUP 0.76 >> 1019 1.963 9.730 127.360 3 U 1.805E+05 0.000E+00 a 0 3328 677 676 #QU 0.963 #SUP 0.96 >> 1020 1.762 9.730 127.412 3 U 4.527E+04 0.000E+00 a 0 3322 677 676 #QU 0.993 #SUP 0.99 >> 1023 1.458 9.728 127.350 3 U 9.396E+04 0.000E+00 a 0 3327 677 676 #QU 0.999 #SUP 1.00 >> 1025 1.147 9.731 127.303 3 U 1.397E+05 0.000E+00 a 0 3272 677 676 #QU 0.796 #SUP 0.80 >> 1026 0.823 9.729 127.329 3 U 2.193E+05 0.000E+00 a 0 3330 677 676 #QU 0.881 #SUP 0.88 >> 1027 7.150 9.734 127.276 3 U 4.495E+04 0.000E+00 a 0 3547 677 676 #QU 0.886 #SUP 0.89 >> 1028 5.623 9.733 127.260 3 U 6.524E+04 0.000E+00 a 0 3100 677 676 #QU 0.933 #SUP 0.93 >> 1030 5.449 9.734 127.334 3 U 3.326E+05 0.000E+00 a 0 3117 677 676 #QU 0.864 #SUP 0.86 >> 1031 5.202 9.730 127.413 3 U 7.409E+04 0.000E+00 a 0 3113 677 676 #QU 0.522 #SUP 0.52 >> 1032 10.040 9.733 127.483 3 U 1.012E+05 0.000E+00 a 0 2187 677 676 #QU 0.942 #SUP 0.94 >> 1035 4.467 8.774 127.941 3 U 4.587E+05 0.000E+00 a 0 3096 459 458 #QU 0.786 #SUP 0.79 >> 1039 1.961 8.773 127.889 3 U 1.033E+05 0.000E+00 a 0 3284 459 458 #QU 0.943 #SUP 0.94 >> 1040 1.930 8.771 128.126 3 U 9.176E+04 0.000E+00 a 0 3284 459 458 #QU 0.889 #SUP 0.89 >> 1041 1.607 8.768 127.869 3 U 1.811E+05 0.000E+00 a 0 3233 459 458 #QU 0.836 #SUP 0.84 >> 1042 1.469 8.780 127.962 3 U 8.983E+04 0.000E+00 a 0 3239 459 458 #QU 0.672 #SUP 0.67 >> 1043 0.741 8.774 127.780 3 U 4.578E+05 0.000E+00 a 0 3286 459 458 #QU 0.713 #SUP 0.71 >> 1044 -0.211 8.770 127.979 3 U 4.477E+04 0.000E+00 a 0 3242 459 458 #QU 0.649 #SUP 0.65 >> 1045 8.458 8.774 127.930 3 U 5.996E+04 0.000E+00 a 0 128 459 458 #QU 0.810 #SUP 0.81 >> 1046 4.846 8.763 128.034 3 U 8.724E+04 0.000E+00 a 0 3097 459 458 #QU 0.435 #SUP 0.43 >> 1047 3.631 9.180 116.598 3 U 3.149E+05 0.000E+00 a 0 3294 529 528 #QU 0.730 #SUP 0.73 >> 1049 2.139 9.171 116.612 3 U 9.747E+04 0.000E+00 a 0 3706 529 528 #QU 0.276 #SUP 0.28 >> 1050 8.529 9.179 116.641 3 U 5.842E+04 0.000E+00 a 0 511 529 528 #QU 0.853 #SUP 0.85 >> 1052 9.538 9.198 116.645 4 U 5.544E+04 0.000E+00 a 0 0 0 0 >> 1054 3.174 10.032 128.097 3 U 5.509E+04 0.000E+00 a 0 3174 2187 2188 #QU 0.649 #SUP 0.65 >> 1056 2.912 10.036 128.014 3 U 1.219E+05 0.000E+00 a 0 3175 2187 2188 #QU 0.988 #SUP 0.99 >> 1057 1.968 10.042 128.145 3 U 6.610E+04 0.000E+00 a 0 3328 2187 2188 #QU 0.717 #SUP 0.72 >> 1058 1.055 10.038 128.076 3 U 2.153E+05 0.000E+00 a 0 3169 2187 2188 #QU 0.731 #SUP 0.73 >> 1059 0.908 10.034 128.132 3 U 7.219E+04 0.000E+00 a 0 3336 2187 2188 #QU 0.687 #SUP 0.69 >> 1060 0.837 10.060 128.271 3 U 4.852E+04 0.000E+00 a 0 3339 2187 2188 #QU 0.368 #SUP 0.37 >> 1062 9.730 10.038 128.123 3 U 1.254E+05 0.000E+00 a 0 677 2187 2188 #QU 0.983 #SUP 0.98 >> 1064 7.158 10.033 128.123 3 U 1.254E+05 0.000E+00 a 0 3547 2187 2188 #QU 0.753 #SUP 0.75 >> 1066 5.197 10.041 128.149 3 U 9.353E+04 0.000E+00 a 0 3126 2187 2188 #QU 0.856 #SUP 0.86 >> 1067 4.995 10.032 128.060 3 U 1.161E+05 0.000E+00 a 0 3130 2187 2188 #QU 0.635 #SUP 0.64 >> 1068 4.849 10.036 128.066 3 U 4.347E+05 0.000E+00 a 0 3139 2187 2188 #QU 0.727 #SUP 0.73 >> 1073 2.889 8.898 108.987 3 U 8.717E+04 0.000E+00 a 0 3183 1019 1018 #QU 0.945 #SUP 0.94 >> 1074 2.692 8.904 109.074 3 U 8.426E+04 0.000E+00 a 0 3182 1019 1018 #QU 0.806 #SUP 0.81 >> 1075 1.800 8.896 109.092 4 U 5.938E+04 0.000E+00 a 0 0 0 0 >> 1076 1.290 8.902 109.038 3 U 4.068E+05 0.000E+00 a 0 3383 1019 1018 #QU 0.914 #SUP 0.91 >> 1077 1.141 8.903 109.001 3 U 2.494E+05 0.000E+00 a 0 3276 1019 1018 #QU 0.706 #SUP 0.71 >> 1079 0.858 8.901 109.030 3 U 7.885E+04 0.000E+00 a 0 3318 1019 1018 #QU 0.769 #SUP 0.77 >> 1080 8.472 8.904 108.938 3 U 6.994E+04 0.000E+00 a 0 1009 1019 1018 #QU 0.935 #SUP 0.93 >> 1081 8.288 8.902 108.963 3 U 2.472E+05 0.000E+00 a 0 617 1019 1018 #QU 0.827 #SUP 0.83 >> 1082 5.459 8.903 109.173 4 U 5.069E+04 0.000E+00 a 0 0 0 0 #QU 0.009 >> 1083 5.336 8.901 109.004 3 U 1.353E+05 0.000E+00 a 0 3133 1019 1018 #QU 0.922 #SUP 0.92 >> 1084 5.176 8.904 109.066 3 U 7.794E+04 0.000E+00 a 0 3145 1019 1018 #QU 0.768 #SUP 0.77 >> 1085 4.988 8.905 109.297 4 U 6.395E+04 0.000E+00 a 0 0 0 0 >> 1086 4.851 8.903 108.999 3 U 7.028E+05 0.000E+00 a 0 3119 1019 1018 #QU 0.752 #SUP 0.75 >> 1087 4.689 8.900 109.037 4 U 9.859E+04 0.000E+00 a 0 0 0 0 >> 1088 4.651 8.192 123.356 3 U 5.275E+04 0.000E+00 a 0 3098 549 548 #QU 0.845 #SUP 0.85 >> 1091 4.425 8.186 123.295 3 U 1.664E+05 0.000E+00 a 0 3115 549 548 #VC 0.50000 #QU 0.969 #SUP 1.00 >> 3144 549 548 #VC 0.50000 #QU 0.969 #SUP 1.00 >> 1093 2.334 8.188 123.333 3 U 3.055E+05 0.000E+00 a 0 3300 549 548 #QU 0.901 #SUP 0.90 >> 1094 1.960 8.185 123.353 4 U 1.599E+05 0.000E+00 a 0 0 0 0 >> 1097 0.905 8.183 123.309 3 U 1.236E+05 0.000E+00 a 0 3304 549 548 #QU 0.956 #SUP 0.96 >> 1098 0.672 8.189 123.303 3 U 2.111E+05 0.000E+00 a 0 3299 549 548 #QU 0.959 #SUP 0.96 >> 1099 9.545 8.187 123.363 3 U 1.605E+05 0.000E+00 a 0 536 549 548 #QU 0.926 #SUP 0.93 >> 1101 8.560 8.187 123.314 3 U 9.875E+04 0.000E+00 a 0 511 549 548 #QU 0.909 #SUP 0.91 >> 1103 4.655 8.828 122.041 4 U 1.237E+05 0.000E+00 a 0 0 0 0 >> 1104 3.935 8.827 122.112 3 U 1.081E+05 0.000E+00 a 0 3342 731 730 #QU 0.876 #SUP 0.88 >> 1106 1.861 8.823 122.120 4 U 4.586E+04 0.000E+00 a 0 0 0 0 #QU 0.003 >> 1108 1.042 8.834 121.898 3 U 8.474E+04 0.000E+00 a 0 3338 731 730 #QU 0.637 #SUP 0.64 >> 1109 0.868 8.825 122.018 3 U 2.064E+05 0.000E+00 a 0 3336 731 730 #VC 0.55308 #QU 0.696 #SUP 0.90 >> 3339 731 730 #VC 0.44692 #QU 0.681 #SUP 0.90 >> 1110 5.140 8.825 122.052 3 U 3.428E+05 0.000E+00 a 0 3101 731 730 #QU 0.822 #SUP 0.82 >> 1112 9.159 8.824 121.953 3 U 4.907E+04 0.000E+00 a 0 920 731 730 #QU 0.870 #SUP 0.87 >> 1113 4.653 7.524 118.323 4 U 8.561E+04 0.000E+00 a 0 0 0 0 >> 1114 2.867 7.575 118.562 3 U 4.400E+04 0.000E+00 a 0 3612 441 440 #QU 0.940 #SUP 0.94 >> 1115 2.663 7.570 118.529 3 U 1.198E+05 0.000E+00 a 0 3261 441 440 #VC 0.43722 #QU 0.303 #SUP 0.55 >> 3260 441 440 #VC 0.56278 #QU 0.358 #SUP 0.55 >> 1117 2.182 7.582 118.746 4 U 5.243E+04 0.000E+00 a 0 0 0 0 >> 1118 1.973 7.577 118.555 3 U 9.123E+04 0.000E+00 a 0 3344 441 440 #QU 0.391 #SUP 0.39 >> 1119 1.662 7.575 118.563 3 U 3.169E+05 0.000E+00 a 0 3212 441 440 #QU 0.970 #SUP 0.97 >> 1121 0.876 7.575 118.578 3 U 3.035E+05 0.000E+00 a 0 3213 441 440 #QU 0.864 #SUP 0.86 >> 1122 0.727 7.571 118.509 3 U 1.310E+05 0.000E+00 a 0 3214 441 440 #QU 0.976 #SUP 0.98 >> 1123 4.961 7.575 118.560 3 U 2.186E+05 0.000E+00 a 0 3159 441 440 #QU 0.777 #SUP 0.78 >> 1124 8.788 7.579 118.563 3 U 6.079E+04 0.000E+00 a 0 2671 441 440 #QU 0.899 #SUP 0.90 >> 1125 8.497 7.577 118.597 3 U 6.371E+04 0.000E+00 a 0 2385 441 440 #QU 0.847 #SUP 0.85 >> 1126 7.991 7.569 118.565 3 U 1.077E+05 0.000E+00 a 0 841 441 440 #QU 0.771 #SUP 0.77 >> 1127 4.632 7.788 124.607 4 U 1.009E+05 0.000E+00 a 0 0 0 0 >> 1129 4.594 7.834 124.964 3 U 1.860E+05 0.000E+00 a 0 3148 1114 1113 #QU 0.975 #SUP 0.98 >> 1130 2.650 7.835 125.110 4 U 8.414E+04 0.000E+00 a 0 0 0 0 >> 1131 2.452 7.831 125.092 4 U 8.464E+04 0.000E+00 a 0 0 0 0 >> 1133 2.214 7.842 124.901 4 U 7.093E+04 0.000E+00 a 0 0 0 0 >> 1136 2.072 7.844 125.028 3 U 1.060E+05 0.000E+00 a 0 3400 1114 1113 #QU 0.745 #SUP 0.74 >> 1138 4.870 7.836 124.991 4 U 7.194E+04 0.000E+00 a 0 0 0 0 #QU 0.005 >> 1139 4.656 8.636 121.441 4 U 2.175E+05 0.000E+00 a 0 0 0 0 >> 1140 4.448 8.632 121.468 3 U 9.454E+04 0.000E+00 a 0 3096 190 189 #QU 0.672 #SUP 0.67 >> 1141 4.285 8.630 121.488 3 U 2.014E+05 0.000E+00 a 0 3170 190 189 #QU 0.596 #SUP 0.60 >> 1142 2.813 8.629 121.454 3 U 1.296E+05 0.000E+00 a 0 3173 190 189 #QU 0.951 #SUP 0.95 >> 1143 2.069 8.627 121.450 3 U 5.341E+04 0.000E+00 a 0 3254 190 189 #QU 0.669 #SUP 0.67 >> 1145 7.864 8.614 121.470 3 U 5.984E+04 0.000E+00 a 0 180 190 189 #QU 0.941 #SUP 0.94 >> 1148 2.953 8.972 125.016 4 U 7.575E+04 0.000E+00 a 0 0 0 0 >> 1149 2.895 8.976 125.088 3 U 8.347E+04 0.000E+00 a 0 3203 867 866 #QU 0.801 #SUP 0.80 >> 1150 2.518 8.966 125.121 3 U 5.464E+04 0.000E+00 a 0 4179 867 866 #QU 0.830 #SUP 0.83 >> 1151 1.698 8.971 125.173 3 U 5.982E+04 0.000E+00 a 0 4054 867 866 #QU 0.758 #SUP 0.76 >> 1152 1.501 8.974 125.176 3 U 1.143E+05 0.000E+00 a 0 3250 867 866 #QU 0.917 #SUP 0.92 >> 1153 1.144 8.971 125.138 3 U 1.498E+05 0.000E+00 a 0 3251 867 866 #QU 0.959 #SUP 0.96 >> 1154 0.743 8.974 125.071 3 U 1.640E+05 0.000E+00 a 0 3249 867 866 #QU 0.622 #SUP 0.62 >> 1155 0.418 8.976 125.173 3 U 6.133E+04 0.000E+00 a 0 3248 867 866 #QU 0.864 #SUP 0.86 >> 1156 0.421 8.988 125.033 3 U 5.593E+04 0.000E+00 a 0 3248 867 866 #QU 0.672 #SUP 0.67 >> 1157 -0.187 8.974 125.222 3 U 8.129E+04 0.000E+00 a 0 3242 867 866 #QU 0.795 #SUP 0.79 >> 1158 5.807 8.971 125.118 3 U 2.338E+05 0.000E+00 a 0 4015 867 866 #QU 0.558 #SUP 0.56 >> 1159 5.520 8.972 125.127 3 U 4.884E+05 0.000E+00 a 0 3104 867 866 #QU 0.791 #SUP 0.79 >> 1160 4.901 8.975 124.991 3 U 8.346E+04 0.000E+00 a 0 3252 867 866 #QU 0.767 #SUP 0.77 >> 1162 4.422 8.684 118.391 3 U 6.375E+04 0.000E+00 a 0 2993 1261 1260 #QU 0.627 #SUP 0.63 >> 1163 4.091 8.681 118.293 4 U 6.728E+04 0.000E+00 a 0 0 0 0 >> 1164 3.310 8.692 118.329 3 U 1.294E+05 0.000E+00 a 0 3188 1261 1260 #QU 0.947 #SUP 0.95 >> 1165 3.143 8.687 118.332 3 U 1.820E+05 0.000E+00 a 0 3189 1261 1260 #QU 0.932 #SUP 0.93 >> 1166 2.445 8.690 118.261 4 U 1.839E+05 0.000E+00 a 0 0 0 0 >> 1167 2.125 8.690 118.350 3 U 1.139E+05 0.000E+00 a 0 2992 1261 1260 #QU 0.730 #SUP 0.73 >> 1171 1.788 8.689 118.310 4 U 2.234E+05 0.000E+00 a 0 0 0 0 >> 1174 1.473 8.689 118.295 3 U 2.189E+05 0.000E+00 a 0 2970 1261 1260 #QU 0.988 #SUP 0.99 >> 1175 1.270 8.686 118.292 3 U 1.370E+05 0.000E+00 a 0 3383 1261 1260 #QU 0.523 #SUP 0.52 >> 1177 1.145 8.686 118.334 4 U 8.450E+04 0.000E+00 a 0 0 0 0 #QU 0.009 >> 1179 5.477 8.689 118.296 3 U 3.630E+05 0.000E+00 a 0 3149 1261 1260 #QU 0.920 #SUP 0.92 >> 1181 4.895 8.694 118.431 3 U 7.454E+04 0.000E+00 a 0 3119 1261 1260 #VC 0.42523 #QU 0.524 #SUP 0.81 >> 3107 1261 1260 #VC 0.57477 #QU 0.608 #SUP 0.81 >> 1184 9.028 8.677 118.184 3 U 5.822E+04 0.000E+00 a 0 1244 1261 1260 #QU 0.960 #SUP 0.96 >> 1185 4.649 9.436 114.480 4 U 2.261E+05 0.000E+00 a 0 0 0 0 >> 1186 4.307 9.434 114.420 3 U 1.799E+05 0.000E+00 a 0 3354 834 833 #QU 0.955 #SUP 0.96 >> 1188 4.076 9.434 114.488 3 U 4.355E+05 0.000E+00 a 0 3103 834 833 #QU 0.870 #SUP 0.87 >> 1189 2.204 9.437 114.473 4 U 6.470E+04 0.000E+00 a 0 0 0 0 >> 1191 1.988 9.438 114.478 3 U 1.543E+05 0.000E+00 a 0 3351 834 833 #QU 0.574 #SUP 0.57 >> 1192 1.775 9.444 114.468 3 U 4.567E+04 0.000E+00 a 0 4064 834 833 #QU 0.530 #SUP 0.53 >> 1193 8.681 9.428 114.347 3 U 6.281E+04 0.000E+00 a 0 2661 834 833 #QU 0.870 #SUP 0.87 >> 1194 8.670 9.440 114.600 3 U 6.364E+04 0.000E+00 a 0 2661 834 833 #QU 0.511 #SUP 0.51 >> 1196 7.147 9.435 114.481 3 U 1.880E+05 0.000E+00 a 0 2340 834 833 #QU 0.532 #SUP 0.53 >> 1197 4.629 7.972 121.983 4 U 1.401E+05 0.000E+00 a 0 0 0 0 >> 1198 4.628 7.984 121.866 4 U 1.456E+05 0.000E+00 a 0 0 0 0 >> 1200 4.432 7.975 121.989 3 U 4.853E+05 0.000E+00 a 0 3155 1718 1717 #QU 0.731 #SUP 0.73 >> 1201 1.810 7.972 122.056 3 U 1.404E+05 0.000E+00 a 0 3514 1718 1717 #QU 0.684 #SUP 0.68 >> 1202 1.669 7.972 121.940 3 U 1.257E+05 0.000E+00 a 0 3517 1718 1717 #QU 0.930 #SUP 0.93 >> 1203 1.436 7.973 122.082 3 U 1.390E+05 0.000E+00 a 0 3515 1718 1717 #QU 0.791 #SUP 0.79 >> 1204 1.023 7.971 122.098 3 U 6.150E+04 0.000E+00 a 0 3510 1718 1717 #QU 0.837 #SUP 0.84 >> 1205 0.771 7.972 121.929 3 U 1.730E+05 0.000E+00 a 0 3509 1718 1717 #QU 0.892 #SUP 0.89 >> 1207 0.494 7.959 122.124 3 U 4.544E+04 0.000E+00 a 0 3535 1718 1717 #QU 0.330 #SUP 0.33 >> 1210 5.247 7.975 121.938 3 U 1.293E+05 0.000E+00 a 0 3102 1718 1717 #QU 0.729 #SUP 0.73 >> 1212 4.259 7.514 119.663 3 U 5.295E+05 0.000E+00 a 0 3093 1554 1553 #QU 0.663 #SUP 0.66 >> 1213 4.021 7.511 119.681 3 U 4.407E+04 0.000E+00 a 0 3522 1554 1553 #QU 0.750 #SUP 0.75 >> 1215 3.736 7.547 119.918 4 U 5.080E+04 0.000E+00 a 0 0 0 0 >> 1217 3.708 7.527 119.649 3 U 7.590E+04 0.000E+00 a 0 3229 73 72 #VC 0.59411 #QU 0.814 #SUP 0.91 >> 3473 1554 1553 #VC 0.40589 #QU 0.501 #SUP 0.91 >> 1218 2.918 7.535 119.903 4 U 1.728E+05 0.000E+00 a 0 0 0 0 >> 1219 2.832 7.517 119.547 4 U 1.264E+05 0.000E+00 a 0 0 0 0 >> 1222 2.499 7.508 119.627 3 U 5.017E+04 0.000E+00 a 0 3194 73 72 #QU 0.312 #SUP 0.31 >> 1224 2.347 7.538 119.950 3 U 1.908E+05 0.000E+00 a 0 3197 73 72 #QU 0.599 #SUP 0.60 >> 1225 2.124 7.540 119.957 3 U 1.527E+05 0.000E+00 a 0 3196 73 72 #QU 0.921 #SUP 0.92 >> 1227 1.477 7.516 119.631 3 U 1.311E+05 0.000E+00 a 0 2970 1554 1553 #QU 0.860 #SUP 0.86 >> 1228 1.258 7.509 119.568 4 U 6.101E+04 0.000E+00 a 0 0 0 0 >> 1229 1.096 7.514 119.663 3 U 8.363E+05 0.000E+00 a 0 3195 1554 1553 #QU 0.927 #SUP 0.93 >> 1230 0.806 7.532 119.890 3 U 8.165E+04 0.000E+00 a 0 4047 73 72 #QU 0.256 #SUP 0.26 >> 1231 0.780 7.516 119.569 3 U 7.398E+04 0.000E+00 a 0 4047 73 72 #QU 0.365 #SUP 0.36 >> 1232 0.508 7.503 119.649 3 U 5.239E+04 0.000E+00 a 0 3219 1554 1553 #QU 0.884 #SUP 0.88 >> 1233 6.219 7.528 119.766 4 U 3.957E+04 0.000E+00 a 0 0 0 0 #QU 0.029 >> 1234 5.223 7.518 119.733 4 U 8.178E+04 0.000E+00 a 0 0 0 0 >> 1236 4.877 7.514 119.678 3 U 2.593E+05 0.000E+00 a 0 3153 1554 1553 #QU 0.853 #SUP 0.85 >> 1238 4.695 7.514 119.756 4 U 2.991E+05 0.000E+00 a 0 0 0 0 #QU 0.005 >> 1239 9.460 7.514 119.668 3 U 1.384E+05 0.000E+00 a 0 1540 1554 1553 #QU 0.947 #SUP 0.95 >> 1240 8.746 7.514 119.664 3 U 5.374E+04 0.000E+00 a 0 1533 1554 1553 #QU 0.956 #SUP 0.96 >> 1242 8.568 7.508 119.592 3 U 9.350E+04 0.000E+00 a 0 1564 1554 1553 #QU 1.000 #SUP 1.00 >> 1243 8.211 7.513 119.683 3 U 1.237E+05 0.000E+00 a 0 1744 1554 1553 #QU 0.943 #SUP 0.94 >> 1244 8.006 7.518 119.564 4 U 4.432E+04 0.000E+00 a 0 0 0 0 >> 1245 2.909 7.985 119.316 3 U 2.009E+05 0.000E+00 a 0 3178 651 650 #QU 0.900 #SUP 0.90 >> 1246 2.760 7.980 119.362 3 U 1.580E+05 0.000E+00 a 0 3179 651 650 #QU 0.910 #SUP 0.91 >> 1247 1.944 7.980 119.241 3 U 1.419E+05 0.000E+00 a 0 3323 651 650 #QU 0.887 #SUP 0.89 >> 1248 1.790 7.982 119.269 3 U 1.533E+05 0.000E+00 a 0 3322 651 650 #QU 0.825 #SUP 0.83 >> 1250 1.492 7.984 119.258 3 U 6.443E+04 0.000E+00 a 0 3327 651 650 #QU 0.736 #SUP 0.74 >> 1251 1.293 7.982 119.287 3 U 3.881E+05 0.000E+00 a 0 3321 651 650 #QU 0.910 #SUP 0.91 >> 1252 1.145 7.980 119.286 3 U 8.568E+04 0.000E+00 a 0 3272 651 650 #QU 0.863 #SUP 0.86 >> 1253 0.866 7.982 119.245 3 U 9.621E+04 0.000E+00 a 0 3330 651 650 #QU 0.601 #SUP 0.60 >> 1254 5.461 7.977 119.274 3 U 1.456E+05 0.000E+00 a 0 3117 651 650 #QU 0.837 #SUP 0.84 >> 1255 4.951 7.975 119.310 3 U 7.560E+04 0.000E+00 a 0 3129 651 650 #QU 0.831 #SUP 0.83 >> 1257 4.803 7.980 119.371 3 U 7.325E+04 0.000E+00 a 0 3099 651 650 #QU 0.760 #SUP 0.76 >> 1258 9.743 7.984 119.227 3 U 5.145E+04 0.000E+00 a 0 677 651 650 #QU 0.941 #SUP 0.94 >> 1260 9.211 7.980 119.236 3 U 1.474E+05 0.000E+00 a 0 937 651 650 #QU 0.983 #SUP 0.98 >> 1261 8.376 7.983 119.292 3 U 5.464E+05 0.000E+00 a 0 641 651 650 #QU 0.940 #SUP 0.94 >> 1262 4.654 9.469 124.043 4 U 7.198E+05 0.000E+00 a 0 0 0 0 >> 1263 4.269 9.470 124.021 3 U 2.904E+05 0.000E+00 a 0 3093 1540 1539 #QU 0.632 #SUP 0.63 >> 1264 3.670 9.467 124.021 3 U 1.456E+05 0.000E+00 a 0 3473 1540 1539 #QU 0.910 #SUP 0.91 >> 1265 2.784 9.465 124.120 1 U 7.458E+04 0.000E+00 a 0 3674 1540 1539 >> 1266 8.750 9.477 123.944 3 U 6.229E+04 0.000E+00 a 0 1533 1540 1539 #QU 0.716 #SUP 0.72 >> 1268 7.505 9.470 124.031 3 U 1.077E+05 0.000E+00 a 0 1554 1540 1539 #QU 0.888 #SUP 0.89 >> 1269 4.614 9.291 109.188 3 U 5.855E+04 0.000E+00 a 0 3124 1237 1236 #QU 0.816 #SUP 0.82 >> 1271 4.189 9.281 109.230 3 U 1.941E+05 0.000E+00 a 0 3444 1237 1236 #QU 0.740 #SUP 0.74 >> 1272 3.052 9.280 109.114 3 U 6.946E+04 0.000E+00 a 0 3176 1237 1236 #QU 0.721 #SUP 0.72 >> 1273 2.207 9.281 109.289 3 U 2.880E+05 0.000E+00 a 0 3177 1237 1236 #QU 0.240 #SUP 0.24 >> 1275 2.041 9.284 109.307 3 U 1.015E+05 0.000E+00 a 0 3441 1237 1236 #QU 0.514 #SUP 0.51 >> 1276 1.852 9.278 109.296 4 U 4.741E+04 0.000E+00 a 0 0 0 0 >> 1277 1.133 9.276 109.067 3 U 4.163E+04 0.000E+00 a 0 3276 1237 1236 #QU 0.779 #SUP 0.78 >> 1278 0.509 9.281 109.274 3 U 7.277E+04 0.000E+00 a 0 3436 1237 1236 #QU 0.619 #SUP 0.62 >> 1279 0.374 9.281 109.268 3 U 9.653E+04 0.000E+00 a 0 3481 1237 1236 #QU 0.731 #SUP 0.73 >> 1280 8.956 9.289 109.111 4 U 4.669E+04 0.000E+00 a 0 0 0 0 >> 1281 8.769 9.281 109.289 3 U 2.228E+05 0.000E+00 a 0 1032 1237 1236 #QU 0.905 #SUP 0.90 >> 1282 8.161 9.281 109.134 3 U 4.772E+04 0.000E+00 a 0 1223 1237 1236 #QU 0.991 #SUP 0.99 >> 1283 7.752 9.285 109.318 3 U 4.173E+04 0.000E+00 a 0 1055 1237 1236 #QU 0.499 #SUP 0.50 >> 1284 6.619 9.279 109.303 3 U 9.416E+04 0.000E+00 a 0 3569 1237 1236 #QU 0.905 #SUP 0.90 >> 1285 5.526 9.280 109.157 4 U 7.378E+04 0.000E+00 a 0 0 0 0 >> 1286 5.385 9.280 109.230 3 U 7.039E+05 0.000E+00 a 0 3135 1237 1236 #QU 0.505 #SUP 0.50 >> 1287 5.035 9.278 109.286 3 U 1.039E+05 0.000E+00 a 0 3147 1237 1236 #QU 0.453 #SUP 0.45 >> 1288 4.851 9.280 109.265 3 U 1.882E+05 0.000E+00 a 0 3445 1237 1236 #QU 0.981 #SUP 0.98 >> 1289 3.983 8.941 115.913 3 U 1.570E+05 0.000E+00 a 0 3274 1520 1519 #QU 0.839 #SUP 0.84 >> 1290 2.014 8.948 115.901 3 U 8.535E+04 0.000E+00 a 0 3447 1520 1519 #QU 0.525 #SUP 0.53 >> 1291 1.851 8.947 115.945 3 U 5.421E+04 0.000E+00 a 0 3446 1520 1519 #QU 0.776 #SUP 0.78 >> 1292 1.481 8.942 115.874 3 U 4.184E+05 0.000E+00 a 0 2970 1520 1519 #VC 0.67473 #QU 0.768 #SUP 0.86 >> 3217 1520 1519 #VC 0.32527 #QU 0.406 #SUP 0.86 >> 1293 1.129 8.946 115.804 3 U 1.293E+05 0.000E+00 a 0 3271 1520 1519 #QU 0.830 #SUP 0.83 >> 1295 5.195 8.947 115.831 4 U 1.863E+05 0.000E+00 a 0 0 0 0 >> 1296 4.916 8.944 115.867 3 U 5.788E+05 0.000E+00 a 0 3138 1520 1519 #QU 0.605 #SUP 0.61 >> 1299 4.130 8.553 124.914 3 U 1.197E+05 0.000E+00 a 0 3289 511 510 #QU 0.918 #SUP 0.92 >> 1300 2.323 8.556 124.973 3 U 2.124E+05 0.000E+00 a 0 3293 511 510 #VC 0.35855 #QU 0.447 #SUP 0.84 >> 3300 511 510 #VC 0.64145 #QU 0.710 #SUP 0.84 >> 1301 1.180 8.552 124.931 3 U 1.593E+05 0.000E+00 a 0 3290 511 510 #QU 0.961 #SUP 0.96 >> 1302 0.686 8.556 124.900 3 U 1.531E+05 0.000E+00 a 0 3299 511 510 #QU 0.633 #SUP 0.63 >> 1303 8.215 8.553 124.904 3 U 9.654E+04 0.000E+00 a 0 549 511 510 #QU 0.704 #SUP 0.70 >> 1304 5.453 8.553 124.908 3 U 5.580E+05 0.000E+00 a 0 3128 511 510 #QU 0.748 #SUP 0.75 >> 1305 9.678 8.552 124.915 3 U 5.486E+04 0.000E+00 a 0 498 511 510 #QU 0.846 #SUP 0.85 >> 1306 9.178 8.551 124.971 3 U 4.966E+04 0.000E+00 a 0 529 511 510 #QU 0.900 #SUP 0.90 >> 1307 4.647 8.207 110.959 4 U 6.638E+04 0.000E+00 a 0 0 0 0 >> 1308 4.606 8.202 110.781 4 U 5.885E+04 0.000E+00 a 0 0 0 0 >> 1309 4.386 8.212 110.831 3 U 2.102E+05 0.000E+00 a 0 3279 420 419 #QU 0.931 #SUP 0.93 >> 1310 4.236 8.212 110.832 3 U 2.612E+05 0.000E+00 a 0 3273 420 419 #QU 0.554 #SUP 0.55 >> 1311 3.689 8.210 110.806 3 U 2.397E+05 0.000E+00 a 0 3278 420 419 #QU 0.631 #SUP 0.63 >> 1313 1.165 8.211 110.868 3 U 1.579E+05 0.000E+00 a 0 3272 420 419 #QU 0.944 #SUP 0.94 >> 1315 0.785 8.210 110.846 3 U 2.299E+05 0.000E+00 a 0 3285 420 419 #QU 0.749 #SUP 0.75 >> 1316 5.434 8.218 110.895 4 U 5.667E+04 0.000E+00 a 0 0 0 0 #QU 0.005 >> 1317 5.187 8.210 110.841 3 U 4.836E+05 0.000E+00 a 0 3113 420 419 #QU 0.862 #SUP 0.86 >> 1318 4.938 8.206 110.849 3 U 8.089E+04 0.000E+00 a 0 3129 420 419 #QU 0.608 #SUP 0.61 >> 1319 9.552 8.210 110.787 3 U 1.147E+05 0.000E+00 a 0 427 420 419 #QU 0.989 #SUP 0.99 >> 1320 4.654 7.756 115.011 4 U 1.057E+05 0.000E+00 a 0 0 0 0 >> 1321 4.348 7.749 114.803 3 U 3.377E+05 0.000E+00 a 0 3464 2353 2354 #QU 0.862 #SUP 0.86 >> 1322 3.811 7.755 114.828 4 U 4.574E+04 0.000E+00 a 0 0 0 0 >> 1324 2.964 7.756 114.910 3 U 7.776E+04 0.000E+00 a 0 3462 2353 2354 #QU 0.604 #SUP 0.60 >> 1328 2.813 7.741 114.696 3 U 5.205E+04 0.000E+00 a 0 3463 2353 2354 #QU 0.989 #SUP 0.99 >> 1329 1.798 7.745 114.838 4 U 5.934E+04 0.000E+00 a 0 0 0 0 >> 1330 1.588 7.755 115.012 4 U 5.398E+04 0.000E+00 a 0 0 0 0 >> 1332 1.375 7.747 114.852 4 U 5.503E+04 0.000E+00 a 0 0 0 0 >> 1333 1.246 7.753 114.871 3 U 1.002E+05 0.000E+00 a 0 3666 2353 2354 #QU 0.536 #SUP 0.54 >> 1334 7.379 7.748 114.897 3 U 1.200E+05 0.000E+00 a 0 2742 2353 2354 #QU 0.625 #SUP 0.62 >> 1335 7.146 7.744 114.561 4 U 5.546E+04 0.000E+00 a 0 0 0 0 >> 1336 7.003 7.746 114.756 4 U 1.812E+05 0.000E+00 a 0 0 0 0 >> 1338 1.505 9.655 133.601 3 U 1.776E+05 0.000E+00 a 0 3217 1498 1497 #QU 0.883 #SUP 0.88 >> 1340 1.025 9.659 133.454 3 U 6.967E+04 0.000E+00 a 0 3469 1498 1497 #QU 0.813 #SUP 0.81 >> 1341 0.784 9.651 133.671 3 U 1.708E+05 0.000E+00 a 0 3470 1498 1497 #VC 0.52731 #QU 0.721 #SUP 0.83 >> 3538 1498 1497 #VC 0.47269 #QU 0.376 #SUP 0.83 >> 1342 0.467 9.656 133.618 3 U 1.665E+05 0.000E+00 a 0 3220 1498 1497 #VC 0.47969 #QU 0.488 #SUP 0.69 >> 3535 1498 1497 #VC 0.52031 #QU 0.404 #SUP 0.69 >> 1343 9.337 9.659 133.526 3 U 4.648E+04 0.000E+00 a 0 1480 1498 1497 #QU 0.787 #SUP 0.79 >> 1344 9.156 9.660 133.591 1 U 8.645E+04 0.000E+00 a 0 1787 1498 1497 >> 1345 4.929 9.653 133.571 3 U 1.283E+05 0.000E+00 a 0 3138 1498 1497 #QU 0.888 #SUP 0.89 >> 1346 4.740 9.654 133.614 3 U 3.211E+05 0.000E+00 a 0 3151 1498 1497 #QU 0.821 #SUP 0.82 >> 1348 4.436 8.613 119.880 3 U 1.205E+05 0.000E+00 a 0 3155 1697 1696 #QU 0.825 #SUP 0.82 >> 1350 2.728 8.607 119.881 3 U 8.515E+04 0.000E+00 a 0 3503 1697 1696 #QU 0.982 #SUP 0.98 >> 1352 2.526 8.608 119.960 3 U 1.605E+05 0.000E+00 a 0 3504 1697 1696 #QU 0.942 #SUP 0.94 >> 1353 1.616 8.607 119.931 3 U 1.414E+05 0.000E+00 a 0 3505 1697 1696 #QU 0.968 #SUP 0.97 >> 1354 1.442 8.609 119.785 3 U 1.543E+05 0.000E+00 a 0 3506 1697 1696 #QU 0.556 #SUP 0.56 >> 1355 1.280 8.597 119.945 4 U 4.662E+04 0.000E+00 a 0 0 0 0 >> 1358 8.254 8.607 119.926 3 U 1.352E+05 0.000E+00 a 0 1587 1697 1696 #QU 0.883 #SUP 0.88 >> 1359 5.257 8.608 119.942 3 U 3.897E+05 0.000E+00 a 0 3154 1697 1696 #QU 0.890 #SUP 0.89 >> 1360 4.882 8.609 119.921 3 U 8.882E+04 0.000E+00 a 0 3165 1697 1696 #QU 0.661 #SUP 0.66 >> 1361 4.833 8.615 120.103 3 U 6.844E+04 0.000E+00 a 0 3165 1697 1696 #QU 0.216 #SUP 0.22 >> 1362 4.651 8.402 118.934 3 U 1.281E+06 0.000E+00 a 0 2756 1663 1662 #QU 0.701 #SUP 0.70 >> 1363 3.866 8.382 118.983 4 U 1.234E+05 0.000E+00 a 0 0 0 0 #QU 0.144 >> 1364 3.613 8.400 118.810 3 U 5.067E+04 0.000E+00 a 0 3109 1663 1662 #QU 0.788 #SUP 0.79 >> 1365 2.909 8.384 118.926 3 U 2.153E+05 0.000E+00 a 0 3178 641 640 #QU 0.939 #SUP 0.94 >> 1366 2.757 8.382 118.932 3 U 2.722E+05 0.000E+00 a 0 3179 641 640 #VC 0.59861 #QU 0.960 #SUP 0.98 >> 3500 1663 1662 #VC 0.40139 #QU 0.552 #SUP 0.98 >> 1367 2.275 8.400 118.949 3 U 2.032E+05 0.000E+00 a 0 3489 1663 1662 #QU 0.604 #SUP 0.60 >> 1368 1.907 8.388 119.044 3 U 4.742E+04 0.000E+00 a 0 3496 1663 1662 #QU 0.651 #SUP 0.65 >> 1370 1.296 8.382 118.897 3 U 3.942E+05 0.000E+00 a 0 3321 641 640 #QU 0.953 #SUP 0.95 >> 1371 0.978 8.405 118.873 3 U 1.765E+05 0.000E+00 a 0 3490 1663 1662 #QU 0.723 #SUP 0.72 >> 1372 0.811 8.393 118.781 3 U 5.168E+04 0.000E+00 a 0 3330 641 640 #QU 0.567 #SUP 0.57 >> 1373 7.984 8.383 118.976 3 U 4.657E+05 0.000E+00 a 0 651 641 640 #QU 0.955 #SUP 0.95 >> 1374 7.553 8.397 118.901 3 U 8.450E+04 0.000E+00 a 0 1673 1663 1662 #QU 0.870 #SUP 0.87 >> 1375 4.930 8.380 118.933 3 U 1.901E+05 0.000E+00 a 0 3129 641 640 #QU 0.963 #SUP 0.96 >> 1377 4.797 8.382 118.948 3 U 3.547E+05 0.000E+00 a 0 3099 641 640 #QU 0.809 #SUP 0.81 >> 1379 9.212 8.383 119.020 3 U 4.452E+04 0.000E+00 a 0 937 641 640 #QU 0.927 #SUP 0.93 >> 1380 8.665 8.385 118.822 3 U 1.061E+05 0.000E+00 a 0 631 641 640 #VC 0.60644 #QU 0.856 #SUP 0.90 >> 967 641 640 #VC 0.39356 #QU 0.272 #SUP 0.90 >> 1382 2.157 9.541 128.429 3 U 1.094E+05 0.000E+00 a 0 3287 596 595 #QU 0.816 #SUP 0.82 >> 1383 1.535 9.540 128.547 3 U 2.353E+05 0.000E+00 a 0 3305 596 595 #VC 0.40062 #QU 0.588 #SUP 0.92 >> 3320 596 595 #VC 0.59938 #QU 0.798 #SUP 0.92 >> 1384 1.175 9.547 128.481 3 U 1.404E+05 0.000E+00 a 0 3310 596 595 #QU 0.741 #SUP 0.74 >> 1385 0.764 9.544 128.524 3 U 1.965E+05 0.000E+00 a 0 3237 596 595 #VC 0.47250 #QU 0.229 #SUP 0.72 >> 3288 596 595 #VC 0.19795 #QU 0.329 #SUP 0.72 >> 3319 596 595 #VC 0.32955 #QU 0.455 #SUP 0.72 >> 1386 5.367 9.543 128.516 3 U 4.449E+05 0.000E+00 a 0 3116 596 595 #QU 0.645 #SUP 0.64 >> 1388 5.186 9.543 128.509 3 U 1.017E+05 0.000E+00 a 0 3145 596 595 #QU 0.922 #SUP 0.92 >> 1389 4.906 9.544 128.518 3 U 4.392E+04 0.000E+00 a 0 3127 596 595 #VC 0.68431 #QU 0.296 #SUP 0.53 >> 3097 596 595 #VC 0.31569 #QU 0.327 #SUP 0.53 >> 1390 0.760 8.686 127.832 4 U 5.847E+04 0.000E+00 a 0 0 0 0 >> 1391 4.950 8.709 127.438 4 U 7.361E+04 0.000E+00 a 0 0 0 0 >> 1392 2.109 9.482 130.021 3 U 1.861E+05 0.000E+00 a 0 3337 713 712 #QU 0.959 #SUP 0.96 >> 1393 1.596 9.483 130.156 3 U 4.358E+04 0.000E+00 a 0 3264 713 712 #QU 0.567 #SUP 0.57 >> 1395 1.036 9.482 129.945 3 U 1.927E+05 0.000E+00 a 0 3338 713 712 #QU 0.820 #SUP 0.82 >> 1396 0.874 9.482 129.931 3 U 2.966E+05 0.000E+00 a 0 3336 713 712 #VC 0.56613 #QU 0.912 #SUP 0.97 >> 3339 713 712 #VC 0.43387 #QU 0.630 #SUP 0.97 >> 1397 0.028 9.488 130.058 3 U 3.982E+04 0.000E+00 a 0 3265 713 712 #QU 0.844 #SUP 0.84 >> 1398 8.797 9.482 129.880 3 U 1.192E+05 0.000E+00 a 0 2671 713 712 #QU 0.878 #SUP 0.88 >> 1399 5.009 9.481 129.953 3 U 4.091E+05 0.000E+00 a 0 3130 713 712 #QU 0.792 #SUP 0.79 >> 1401 3.345 9.211 120.649 3 U 8.879E+04 0.000E+00 a 0 3375 937 936 #QU 0.969 #SUP 0.97 >> 1403 2.928 9.214 120.762 3 U 3.563E+05 0.000E+00 a 0 2972 937 936 #VC 0.62608 #QU 0.897 #SUP 0.95 >> 3376 937 936 #VC 0.37392 #QU 0.471 #SUP 0.95 >> 1405 1.930 9.206 120.727 3 U 5.577E+04 0.000E+00 a 0 3323 937 936 #QU 0.945 #SUP 0.95 >> 1406 1.787 9.216 120.844 3 U 5.782E+04 0.000E+00 a 0 3322 937 936 #QU 0.755 #SUP 0.76 >> 1408 1.293 9.213 120.759 3 U 2.948E+05 0.000E+00 a 0 3321 937 936 #QU 0.934 #SUP 0.93 >> 1410 0.844 9.208 120.767 3 U 1.231E+05 0.000E+00 a 0 3330 937 936 #QU 0.952 #SUP 0.95 >> 1412 7.989 9.209 120.729 3 U 1.198E+05 0.000E+00 a 0 651 937 936 #QU 0.968 #SUP 0.97 >> 1413 7.123 9.215 120.778 3 U 2.070E+05 0.000E+00 a 0 3583 937 936 #QU 0.849 #SUP 0.85 >> 1414 5.587 9.215 120.746 3 U 2.201E+05 0.000E+00 a 0 3100 937 936 #QU 0.416 #SUP 0.42 >> 1416 5.482 9.212 120.744 3 U 3.220E+05 0.000E+00 a 0 2971 937 936 #QU 0.641 #SUP 0.64 >> 1417 4.649 8.511 126.623 4 U 5.182E+05 0.000E+00 a 0 0 0 0 >> 1419 4.160 8.510 126.623 3 U 3.633E+05 0.000E+00 a 0 3157 2329 2330 #QU 0.493 #SUP 0.49 >> 1421 2.447 8.516 126.708 3 U 1.038E+05 0.000E+00 a 0 3353 2329 2330 #QU 0.374 #SUP 0.37 >> 1424 2.232 8.514 126.708 3 U 5.388E+04 0.000E+00 a 0 3352 2329 2330 #QU 0.394 #SUP 0.39 >> 1425 2.226 8.516 126.484 3 U 7.651E+04 0.000E+00 a 0 3352 2329 2330 #QU 0.393 #SUP 0.39 >> 1426 1.964 8.519 126.708 3 U 2.066E+05 0.000E+00 a 0 3351 2329 2330 #QU 0.392 #SUP 0.39 >> 1427 1.974 8.511 126.484 3 U 2.409E+05 0.000E+00 a 0 3351 2329 2330 #QU 0.646 #SUP 0.65 >> 1428 1.843 8.517 126.708 3 U 6.289E+04 0.000E+00 a 0 3348 2329 2330 #QU 0.278 #SUP 0.28 >> 1429 1.824 8.519 126.484 3 U 5.860E+04 0.000E+00 a 0 3348 2329 2330 #QU 0.541 #SUP 0.54 >> 1432 4.331 7.378 112.993 3 U 7.407E+04 0.000E+00 a 0 3464 2742 2743 #QU 0.973 #SUP 0.97 >> 1433 3.245 7.388 112.631 4 U 7.316E+04 0.000E+00 a 0 0 0 0 >> 1435 2.991 7.359 112.857 3 U 6.936E+04 0.000E+00 a 0 3465 2742 2743 #QU 0.498 #SUP 0.50 >> 1438 2.890 7.388 112.572 4 U 1.078E+05 0.000E+00 a 0 0 0 0 >> 1440 2.829 7.363 112.816 3 U 5.158E+04 0.000E+00 a 0 3463 2742 2743 #QU 0.774 #SUP 0.77 >> 1442 2.173 7.394 112.520 4 U 5.361E+04 0.000E+00 a 0 0 0 0 >> 1443 6.913 7.389 112.684 4 U 6.782E+05 0.000E+00 a 0 0 0 0 >> 1444 5.575 7.360 112.931 3 U 6.266E+04 0.000E+00 a 0 3466 2742 2743 #QU 0.587 #SUP 0.59 >> 1445 7.727 7.375 113.026 3 U 8.294E+04 0.000E+00 a 0 2353 2742 2743 #QU 0.790 #SUP 0.79 >> 1446 7.559 8.473 122.999 3 U 6.394E+04 0.000E+00 a 0 441 2385 2386 #QU 0.716 #SUP 0.72 >> 1449 2.194 6.897 113.199 4 U 4.326E+04 0.000E+00 a 0 0 0 0 >> 1451 2.065 6.894 113.188 4 U 4.377E+04 0.000E+00 a 0 0 0 0 >> 1453 7.203 6.873 114.008 4 U 8.750E+05 0.000E+00 a 0 0 0 0 >> 1454 4.630 8.247 125.828 3 U 9.562E+04 0.000E+00 a 0 3124 1587 1586 #QU 0.879 #SUP 0.88 >> 1455 2.589 8.244 125.887 3 U 4.998E+04 0.000E+00 a 0 3393 1587 1586 #QU 0.793 #SUP 0.79 >> 1458 1.629 8.246 125.728 3 U 6.988E+04 0.000E+00 a 0 3505 1587 1586 #QU 0.746 #SUP 0.75 >> 1459 1.438 8.246 125.855 3 U 1.170E+05 0.000E+00 a 0 3477 1587 1586 #QU 0.957 #SUP 0.96 >> 1461 1.003 8.246 125.922 3 U 8.362E+04 0.000E+00 a 0 3478 1587 1586 #QU 0.676 #SUP 0.68 >> 1462 0.765 8.248 125.725 4 U 6.884E+04 0.000E+00 a 0 0 0 0 >> 1464 0.480 8.252 125.874 3 U 1.501E+05 0.000E+00 a 0 3480 1587 1586 #QU 0.635 #SUP 0.64 >> 1465 6.838 8.259 125.595 3 U 4.428E+04 0.000E+00 a 0 3573 1587 1586 #QU 0.727 #SUP 0.73 >> 1466 5.211 8.235 126.023 3 U 7.889E+04 0.000E+00 a 0 3102 1587 1586 #QU 0.555 #SUP 0.56 >> 1467 5.037 8.248 125.770 3 U 3.424E+05 0.000E+00 a 0 3122 1587 1586 #QU 0.771 #SUP 0.77 >> 1468 4.825 8.246 125.618 3 U 4.835E+04 0.000E+00 a 0 3445 1587 1586 #QU 0.523 #SUP 0.52 >> 1469 8.620 8.256 125.861 3 U 1.286E+05 0.000E+00 a 0 1697 1587 1586 #QU 0.721 #SUP 0.72 >> 1470 4.655 9.672 119.941 4 U 1.688E+05 0.000E+00 a 0 0 0 0 >> 1471 4.132 9.661 119.971 3 U 1.246E+05 0.000E+00 a 0 3289 498 497 #QU 0.942 #SUP 0.94 >> 1472 3.028 9.660 119.927 3 U 6.177E+04 0.000E+00 a 0 3204 498 497 #QU 0.762 #SUP 0.76 >> 1473 2.870 9.677 119.921 3 U 4.717E+04 0.000E+00 a 0 3203 498 497 #QU 0.735 #SUP 0.73 >> 1474 2.187 9.668 119.909 3 U 4.348E+04 0.000E+00 a 0 3287 498 497 #QU 0.615 #SUP 0.61 >> 1475 1.186 9.665 119.880 3 U 1.260E+05 0.000E+00 a 0 3290 498 497 #QU 0.974 #SUP 0.97 >> 1476 0.761 9.664 119.947 3 U 4.307E+05 0.000E+00 a 0 3288 498 497 #QU 0.844 #SUP 0.84 >> 1477 9.255 9.661 119.929 3 U 1.533E+05 0.000E+00 a 0 107 498 497 #QU 0.995 #SUP 1.00 >> 1480 8.541 9.666 119.969 3 U 5.592E+04 0.000E+00 a 0 511 498 497 #QU 0.970 #SUP 0.97 >> 1481 5.469 9.665 119.810 3 U 1.476E+05 0.000E+00 a 0 3128 498 497 #QU 0.770 #SUP 0.77 >> 1483 4.891 9.665 119.937 3 U 6.177E+05 0.000E+00 a 0 3097 498 497 #QU 0.741 #SUP 0.74 >> 1484 4.659 8.704 117.350 3 U 2.873E+05 0.000E+00 a 0 3146 2661 2662 #QU 0.979 #SUP 0.98 >> 1485 2.396 8.707 117.328 3 U 5.976E+04 0.000E+00 a 0 3361 2661 2662 #QU 0.650 #SUP 0.65 >> 1487 2.362 8.710 117.492 3 U 5.412E+04 0.000E+00 a 0 3361 2661 2662 #QU 0.823 #SUP 0.82 >> 1489 2.145 8.701 117.219 3 U 2.101E+05 0.000E+00 a 0 3360 2661 2662 #QU 0.999 #SUP 1.00 >> 1490 1.964 8.706 117.335 4 U 1.227E+05 0.000E+00 a 0 0 0 0 >> 1491 1.729 8.707 117.537 3 U 4.894E+04 0.000E+00 a 0 4064 2661 2662 #QU 0.569 #SUP 0.57 >> 1493 1.494 8.702 117.485 3 U 1.616E+05 0.000E+00 a 0 3345 2661 2662 #QU 0.340 #SUP 0.34 >> 1495 1.462 8.698 117.244 4 U 1.468E+05 0.000E+00 a 0 0 0 0 #QU 0.184 >> 1500 0.527 8.702 117.283 4 U 6.860E+04 0.000E+00 a 0 0 0 0 #QU 0.002 >> 1501 7.125 8.702 117.250 3 U 2.793E+05 0.000E+00 a 0 2340 2661 2662 #QU 0.943 #SUP 0.94 >> 1502 9.437 8.704 117.209 3 U 6.703E+04 0.000E+00 a 0 834 2661 2662 #QU 0.953 #SUP 0.95 >> 1503 9.417 8.658 117.139 4 U 3.941E+04 0.000E+00 a 0 0 0 0 >> 1504 4.654 8.041 107.052 4 U 4.463E+05 0.000E+00 a 0 0 0 0 >> 1505 4.456 8.043 107.098 3 U 7.843E+04 0.000E+00 a 0 3403 1156 1155 #QU 0.588 #SUP 0.59 >> 1506 4.153 8.038 107.060 3 U 2.098E+05 0.000E+00 a 0 3401 1156 1155 #QU 0.958 #SUP 0.96 >> 1508 3.845 8.039 107.032 3 U 3.032E+05 0.000E+00 a 0 3402 1156 1155 #QU 0.945 #SUP 0.94 >> 1509 7.707 8.040 107.029 3 U 2.893E+05 0.000E+00 a 0 1163 1156 1155 #QU 0.852 #SUP 0.85 >> 1510 4.651 7.707 112.268 4 U 7.755E+05 0.000E+00 a 0 0 0 0 >> 1511 2.904 7.708 112.228 3 U 1.331E+05 0.000E+00 a 0 3280 3610 3611 #QU 0.934 #SUP 0.93 >> 1512 2.603 7.709 112.143 3 U 8.247E+04 0.000E+00 a 0 3281 3610 3611 #QU 0.796 #SUP 0.80 >> 1513 6.869 7.709 112.224 4 U 4.366E+04 0.000E+00 a 0 0 0 0 >> 1514 6.728 7.707 112.281 4 U 1.372E+06 0.000E+00 a 0 0 0 0 >> 1515 4.657 7.544 113.644 3 U 9.664E+05 0.000E+00 a 0 2756 1673 1672 #VC 0.25552 #QU 0.264 #SUP 0.99 >> 3502 1673 1672 #VC 0.74448 #QU 0.983 #SUP 0.99 >> 1516 3.781 7.546 113.732 3 U 1.779E+05 0.000E+00 a 0 3501 1673 1672 #QU 0.806 #SUP 0.81 >> 1517 2.778 7.545 113.716 3 U 4.869E+04 0.000E+00 a 0 3500 1673 1672 #QU 0.997 #SUP 1.00 >> 1518 2.767 7.536 113.536 3 U 4.315E+04 0.000E+00 a 0 3500 1673 1672 #QU 0.921 #SUP 0.92 >> 1520 2.255 7.547 113.692 3 U 9.040E+04 0.000E+00 a 0 3489 1673 1672 #QU 0.732 #SUP 0.73 >> 1521 2.165 7.560 113.716 4 U 6.519E+04 0.000E+00 a 0 0 0 0 >> 1524 2.073 7.575 113.329 4 U 5.230E+04 0.000E+00 a 0 0 0 0 >> 1525 1.904 7.548 113.661 3 U 7.924E+04 0.000E+00 a 0 3496 1673 1672 #QU 0.665 #SUP 0.67 >> 1527 0.963 7.541 113.622 3 U 5.727E+04 0.000E+00 a 0 3490 1673 1672 #QU 0.893 #SUP 0.89 >> 1528 4.813 7.552 113.735 3 U 4.404E+04 0.000E+00 a 0 3491 1673 1672 #QU 0.928 #SUP 0.93 >> 1529 8.411 7.544 113.746 3 U 2.491E+05 0.000E+00 a 0 1663 1673 1672 #QU 0.636 #SUP 0.64 >> 1530 6.234 7.532 119.649 4 U 3.549E+04 0.000E+00 a 0 0 0 0 #QU 0.021 >> 1531 4.565 7.531 119.778 3 U 1.746E+05 0.000E+00 a 0 3199 73 72 #QU 0.958 #SUP 0.96 >>; >> >> 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 . . 11 ppm . . . 4.7 . . 34261 5 >> 2 . . N 15 N . folded 26 ppm . . . 119 . . 34261 5 >> 3 . . H 1 HN . . 13.6 ppm . . . 4.7 . . 34261 5 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_6 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 13C,15N-filtered, 15N edited NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 N N 3 H HN stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_6 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_6 >> _Spectral_peak_list.Entry_ID 34261 >> _Spectral_peak_list.ID 6 >> _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.Experiment_ID 19 >> _Spectral_peak_list.Experiment_name '3D 13C,15N-filtered, 15N edited 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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >>#FORMAT xeasy3D >>#INAME 1 H >>#INAME 2 HN >>#INAME 3 N >>#SPECTRUM N15NOESY H HN N >> 12 0.871 8.601 120.028 4 U 8.382E+04 0.000E+00 a 0 0 0 0 >> 72 2.893 8.973 125.061 3 U 1.317E+05 0.000E+00 a 0 3203 867 866 #QU 0.848 #SUP 0.85 >> 74 2.519 8.959 124.909 3 U 9.802E+04 0.000E+00 a 0 4179 867 866 #QU 0.788 #SUP 0.79 >> 79 1.714 8.963 125.048 4 U 1.912E+05 0.000E+00 a 0 0 0 0 >> 81 0.752 8.978 125.041 4 U 2.816E+05 0.000E+00 a 0 0 0 0 >> 83 6.877 8.970 125.066 3 U 1.697E+05 0.000E+00 a 0 4016 867 866 #QU 0.987 #SUP 0.99 >> 84 5.789 8.969 125.074 3 U 3.204E+05 0.000E+00 a 0 4015 867 866 #QU 0.869 #SUP 0.87 >> 102 8.169 7.386 112.846 4 U 6.471E+04 0.000E+00 a 0 0 0 0 >> 110 2.455 8.525 126.101 4 U 8.168E+04 0.000E+00 a 0 0 0 0 >> 176 5.005 8.515 115.494 3 U 5.746E+05 0.000E+00 a 0 3717 200 199 #QU 0.895 #SUP 0.90 >> 185 0.713 8.607 119.157 3 U 9.920E+04 0.000E+00 a 0 3365 881 880 #QU 0.854 #SUP 0.85 >> 203 1.942 8.780 127.315 3 U 2.485E+05 0.000E+00 a 0 3344 2671 2672 #QU 0.758 #SUP 0.76 >> 249 0.798 7.399 118.794 4 U 1.353E+05 0.000E+00 a 0 0 0 0 >> 352 6.214 7.719 123.057 4 U 7.303E+04 0.000E+00 a 0 0 0 0 >> 406 1.961 8.447 122.522 3 U 2.816E+05 0.000E+00 a 0 4046 145 144 #QU 0.881 #SUP 0.88 >> 408 1.675 8.452 122.530 3 U 2.100E+05 0.000E+00 a 0 3227 145 144 #VC 0.53468 #QU 0.986 #SUP 1.00 >> 3670 1627 1626 #VC 0.46532 #QU 0.857 #SUP 1.00 >> 414 0.795 8.447 122.518 3 U 5.812E+05 0.000E+00 a 0 4316 145 144 #QU 0.864 #SUP 0.86 >> 438 1.678 9.259 127.558 3 U 9.672E+04 0.000E+00 a 0 3589 107 106 #QU 0.565 #SUP 0.56 >> 439 0.754 9.258 127.575 3 U 1.920E+05 0.000E+00 a 0 3288 107 106 #QU 0.395 #SUP 0.39 >> 441 -0.488 9.253 127.642 4 U 7.643E+04 0.000E+00 a 0 0 0 0 >> 455 1.772 8.704 117.229 3 U 9.463E+04 0.000E+00 a 0 4064 2661 2662 #QU 0.890 #SUP 0.89 >> 458 0.667 8.698 117.238 3 U 1.195E+05 0.000E+00 a 0 4314 2661 2662 #QU 0.806 #SUP 0.81 >> 474 6.301 7.742 124.513 4 U 1.099E+05 0.000E+00 a 0 0 0 0 >> 597 2.113 7.118 117.609 3 U 7.600E+04 0.000E+00 a 0 3360 2340 2341 #QU 0.444 #SUP 0.44 >> 610 1.924 8.989 126.701 3 U 1.872E+05 0.000E+00 a 0 3344 744 743 #QU 0.725 #SUP 0.73 >> 620 2.144 9.433 114.487 4 U 1.640E+05 0.000E+00 a 0 0 0 0 >> 622 1.977 9.439 114.374 3 U 1.109E+05 0.000E+00 a 0 3351 834 833 #QU 0.810 #SUP 0.81 >> 623 1.759 9.438 114.450 3 U 1.714E+05 0.000E+00 a 0 4064 834 833 #QU 0.623 #SUP 0.62 >> 724 9.895 6.790 111.659 4 U 8.585E+04 0.000E+00 a 0 0 0 0 >> 861 0.738 8.648 127.722 3 U 8.406E+04 0.000E+00 a 0 3286 166 165 #VC 0.49346 #QU 0.620 #SUP 0.75 >> 3288 166 165 #VC 0.50654 #QU 0.350 #SUP 0.75 >> 890 0.777 9.659 119.905 3 U 1.001E+05 0.000E+00 a 0 3237 498 497 #VC 0.51008 #QU 0.512 #SUP 0.85 >> 3288 498 497 #VC 0.48992 #QU 0.693 #SUP 0.85 >> 927 0.806 7.544 119.951 3 U 1.881E+05 0.000E+00 a 0 4047 73 72 #QU 0.253 #SUP 0.25 >> 945 1.928 7.580 118.477 3 U 1.495E+05 0.000E+00 a 0 3344 441 440 #QU 0.383 #SUP 0.38 >> 970 4.999 8.624 121.370 3 U 2.422E+05 0.000E+00 a 0 3717 190 189 #QU 0.968 #SUP 0.97 >> 1028 4.667 9.513 117.892 4 U 1.164E+05 0.000E+00 a 0 0 0 0 >> 1072 4.149 7.861 114.573 4 U 1.156E+05 0.000E+00 a 0 0 0 0 >> 1074 3.179 7.860 114.698 4 U 9.315E+04 0.000E+00 a 0 0 0 0 >> 1075 2.802 7.855 114.709 3 U 1.548E+05 0.000E+00 a 0 4081 180 179 #QU 0.651 #SUP 0.65 >> 1083 1.780 7.864 114.665 3 U 1.620E+05 0.000E+00 a 0 3586 180 179 #QU 0.831 #SUP 0.83 >> 1084 1.577 7.860 114.568 4 U 1.153E+05 0.000E+00 a 0 0 0 0 >> 1088 6.907 7.865 114.583 4 U 1.245E+05 0.000E+00 a 0 0 0 0 >> 1090 6.566 7.862 114.617 4 U 2.219E+05 0.000E+00 a 0 0 0 0 >> 1101 5.063 7.859 114.634 3 U 5.109E+05 0.000E+00 a 0 4163 180 179 #QU 0.591 #SUP 0.59 >> 1103 9.010 7.855 114.649 3 U 1.608E+05 0.000E+00 a 0 4079 180 179 #QU 0.990 #SUP 0.99 >> 1104 8.617 7.857 114.659 3 U 2.457E+05 0.000E+00 a 0 4076 180 179 #QU 0.758 #SUP 0.76 >> 1106 8.195 7.867 114.748 3 U 1.042E+05 0.000E+00 a 0 4040 180 179 #QU 0.792 #SUP 0.79 >> 1139 5.003 8.362 113.001 3 U 3.969E+05 0.000E+00 a 0 3717 407 406 #QU 0.797 #SUP 0.80 >> 1155 4.665 9.718 130.545 4 U 1.231E+05 0.000E+00 a 0 0 0 0 >> 1159 6.290 9.542 120.576 4 U 1.752E+05 0.000E+00 a 0 0 0 0 >> 1160 5.043 7.093 110.626 4 U 2.302E+05 0.000E+00 a 0 0 0 0 >> 1161 5.062 6.605 110.544 4 U 1.709E+05 0.000E+00 a 0 0 0 0 >> 1162 6.569 7.095 110.604 3 U 2.066E+05 0.000E+00 a 0 3710 3712 3711 #QU 0.716 #SUP 0.72 >> 1163 6.581 6.603 110.633 3 U 1.645E+05 0.000E+00 a 0 3710 3710 3711 #QU 0.917 #SUP 0.92 >> 1164 6.895 7.091 110.606 3 U 1.622E+05 0.000E+00 a 0 4016 3712 3711 #QU 0.641 #SUP 0.64 >> 1165 6.895 6.606 110.621 3 U 1.477E+05 0.000E+00 a 0 4016 3710 3711 #QU 0.714 #SUP 0.71 >> 1166 2.835 7.104 110.530 4 U 9.090E+04 0.000E+00 a 0 0 0 0 >> 1167 2.813 6.597 110.530 4 U 8.258E+04 0.000E+00 a 0 0 0 0 >> 1168 8.622 7.092 110.652 4 U 7.242E+04 0.000E+00 a 0 0 0 0 >> 1169 1.761 7.126 117.518 3 U 7.910E+04 0.000E+00 a 0 4064 2340 2341 #QU 0.778 #SUP 0.78 >> 1170 6.297 8.213 123.279 4 U 9.289E+04 0.000E+00 a 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 . . 11 ppm . . . 4.7 . . 34261 6 >> 2 . . N 15 N . folded 26 ppm . . . 119 . . 34261 6 >> 3 . . H 1 HN . . 13.6 ppm . . . 4.9 . . 34261 6 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_7 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-13C NOESY aliphatic' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 C C-aliphatic 3 H H-aliphatic stop_ _Sample_label $sample_4 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_7 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_7 >> _Spectral_peak_list.Entry_ID 34261 >> _Spectral_peak_list.ID 7 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 4 >> _Spectral_peak_list.Sample_label $sample_4 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 20 >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >>#FORMAT xeasy3D >>#INAME 1 H >>#INAME 2 HC >>#INAME 3 C >>#SPECTRUM C13NOESY H HC C >> 4 4.613 0.770 21.596 3 U 9.043E+04 0.000E+00 a 0 4049 4047 4288 #QU 0.771 #SUP 0.77 >> 6 4.438 0.769 21.606 3 U 3.166E+04 0.000E+00 a 0 3166 4047 4288 #VC 0.53843 #QU 0.693 #SUP 0.84 >> 4205 4047 4288 #VC 0.46157 #QU 0.494 #SUP 0.84 >> 7 3.830 0.773 21.608 3 U 3.119E+04 0.000E+00 a 0 4324 4047 4288 #QU 0.911 #SUP 0.91 >> 9 1.958 0.770 21.520 3 U 1.301E+05 0.000E+00 a 0 4046 4047 4288 #QU 0.962 #SUP 0.96 >> 10 1.720 0.767 21.690 3 U 3.418E+04 0.000E+00 a 0 4200 4047 4288 #QU 0.451 #SUP 0.45 >> 11 1.196 0.775 21.440 3 U 4.667E+04 0.000E+00 a 0 3537 3470 3472 #QU 0.355 #SUP 0.35 >> 13 4.811 0.770 21.557 3 U 6.941E+04 0.000E+00 a 0 3125 4047 4288 #QU 0.484 #SUP 0.48 >> 17 2.136 4.473 62.864 3 U 7.736E+04 0.000E+00 a 0 4207 4205 4298 #QU 0.916 #SUP 0.92 >> 22 1.762 4.477 62.850 3 U 8.222E+04 0.000E+00 a 0 4206 4205 4298 #QU 0.913 #SUP 0.91 >> 25 8.223 4.473 62.863 4 U 7.562E+04 0.000E+00 a 0 0 0 0 >> 27 8.068 4.466 62.993 4 U 7.247E+04 0.000E+00 a 0 0 0 0 >> 29 2.032 1.634 41.265 4 U 3.878E+05 0.000E+00 a 0 0 0 0 >> 31 1.742 4.387 55.896 3 U 1.036E+05 0.000E+00 a 0 3685 3686 3684 #VC 0.56123 #QU 0.982 #SUP 1.00 >> 4035 4032 4258 #VC 0.43877 #QU 0.768 #SUP 1.00 >> 32 1.367 4.385 55.711 3 U 4.887E+04 0.000E+00 a 0 4034 4032 4258 #QU 0.792 #SUP 0.79 >> 42 2.111 1.732 32.480 3 U 1.511E+05 0.000E+00 a 0 4207 4206 4299 #QU 0.749 #SUP 0.75 >> 43 2.081 1.649 32.581 3 U 1.902E+05 0.000E+00 a 0 3226 3227 2986 #QU 0.313 #SUP 0.31 >> 47 2.969 1.645 28.925 3 U 2.085E+05 0.000E+00 a 0 3415 3413 3411 #VC 0.16720 #QU 0.493 #SUP 1.00 >> 4346 4351 4294 #VC 0.27939 #QU 0.824 #SUP 1.00 >> 4345 4350 4339 #VC 0.30209 #QU 0.890 #SUP 1.00 >> 4348 4349 4318 #VC 0.25132 #QU 0.741 #SUP 1.00 >> 51 2.079 4.308 62.414 3 U 7.540E+04 0.000E+00 a 0 4209 4208 4302 #QU 0.989 #SUP 0.99 >> 52 1.674 4.310 62.346 3 U 6.326E+04 0.000E+00 a 0 4210 4208 4302 #QU 0.998 #SUP 1.00 >> 54 8.622 4.304 62.347 4 U 6.168E+04 0.000E+00 a 0 0 0 0 >> 55 8.465 4.308 62.350 4 U 6.550E+04 0.000E+00 a 0 0 0 0 >> 70 0.775 4.590 58.767 3 U 1.002E+05 0.000E+00 a 0 4047 4049 4254 #VC 0.51370 #QU 0.574 #SUP 0.81 >> 4316 4049 4254 #VC 0.48630 #QU 0.543 #SUP 0.81 >> 93 0.719 1.635 27.547 3 U 9.950E+04 0.000E+00 a 0 4311 4067 4313 #QU 0.981 #SUP 0.98 >> 95 3.289 1.675 27.862 3 U 6.651E+04 0.000E+00 a 0 4075 4183 4295 #QU 0.738 #SUP 0.74 >> 96 2.215 1.679 27.850 3 U 4.878E+04 0.000E+00 a 0 4073 4183 4295 #QU 0.874 #SUP 0.87 >> 97 2.009 1.673 27.972 3 U 1.175E+05 0.000E+00 a 0 4155 4183 4295 #QU 0.914 #SUP 0.91 >> 98 4.119 3.768 45.824 3 U 1.243E+05 0.000E+00 a 0 4027 4028 4245 #QU 0.969 #SUP 0.97 >> 100 2.971 1.350 24.562 3 U 6.244E+04 0.000E+00 a 0 4346 4100 4293 #QU 0.719 #SUP 0.72 >> 101 1.960 0.717 17.599 4 U 5.704E+04 0.000E+00 a 0 0 0 0 >> 102 1.732 0.721 17.522 3 U 2.010E+05 0.000E+00 a 0 3200 4311 4312 #VC 0.51676 #QU 0.537 #SUP 0.95 >> 4064 4311 4312 #VC 0.48324 #QU 0.893 #SUP 0.95 >> 103 1.577 0.720 17.588 4 U 6.459E+04 0.000E+00 a 0 0 0 0 >> 108 1.961 0.794 18.442 3 U 1.230E+05 0.000E+00 a 0 4046 4316 4287 #QU 0.919 #SUP 0.92 >> 109 1.713 0.793 18.442 3 U 9.417E+04 0.000E+00 a 0 3589 4316 4287 #QU 0.973 #SUP 0.97 >> 111 8.254 0.791 18.578 4 U 4.091E+04 0.000E+00 a 0 0 0 0 >> 112 8.091 0.795 18.365 4 U 4.171E+04 0.000E+00 a 0 0 0 0 >> 113 7.733 0.799 18.462 3 U 3.266E+04 0.000E+00 a 0 3703 4316 4287 #QU 0.828 #SUP 0.83 >> 114 6.217 0.794 18.508 3 U 3.120E+04 0.000E+00 a 0 3705 4316 4287 #QU 0.915 #SUP 0.92 >> 123 0.726 1.747 39.413 3 U 1.102E+05 0.000E+00 a 0 4311 4064 4270 #QU 0.980 #SUP 0.98 >> 124 1.290 0.688 28.415 4 U 9.370E+04 0.000E+00 a 0 0 0 0 >> 125 1.035 0.690 28.395 4 U 1.199E+05 0.000E+00 a 0 0 0 0 >> 132 2.034 1.756 33.490 3 U 3.050E+05 0.000E+00 a 0 4009 4169 4321 #QU 0.958 #SUP 0.96 >> 133 1.466 1.754 32.898 4 U 3.138E+05 0.000E+00 a 0 0 0 0 >> 136 3.835 4.406 58.519 3 U 1.853E+05 0.000E+00 a 0 4332 4329 4330 #QU 0.694 #SUP 0.69 >> 137 2.583 4.407 58.321 3 U 8.218E+04 0.000E+00 a 0 4102 4101 4278 #QU 0.938 #SUP 0.94 >> 139 2.059 4.411 58.547 3 U 8.270E+04 0.000E+00 a 0 4103 4101 4278 #QU 0.960 #SUP 0.96 >> 141 1.979 4.414 58.423 4 U 9.659E+04 0.000E+00 a 0 0 0 0 >> 145 6.561 4.404 58.322 3 U 6.623E+04 0.000E+00 a 0 4191 4101 4278 #QU 0.966 #SUP 0.97 >> 148 4.378 1.206 21.259 3 U 3.273E+05 0.000E+00 a 0 4021 4022 4239 #VC 0.50000 #QU 0.916 #SUP 1.00 >> 4023 4022 4239 #VC 0.50000 #QU 0.956 #SUP 1.00 >> 149 2.214 1.206 21.160 3 U 4.188E+04 0.000E+00 a 0 4073 4022 4239 #QU 0.882 #SUP 0.88 >> 150 2.022 1.205 21.244 3 U 4.325E+04 0.000E+00 a 0 4155 4022 4239 #QU 0.939 #SUP 0.94 >> 151 1.672 1.205 21.033 3 U 3.956E+04 0.000E+00 a 0 4183 4022 4239 #QU 0.929 #SUP 0.93 >> 152 8.257 1.205 21.292 3 U 5.796E+04 0.000E+00 a 0 4025 4022 4239 #QU 0.721 #SUP 0.72 >> 153 8.111 1.206 21.308 4 U 5.700E+04 0.000E+00 a 0 0 0 0 #QU 0.008 >> 189 1.963 2.604 33.721 3 U 6.082E+04 0.000E+00 a 0 3344 4102 4327 #QU 0.641 #SUP 0.64 >> 191 4.288 2.007 30.121 3 U 4.735E+04 0.000E+00 a 0 4071 4155 4251 #QU 0.834 #SUP 0.83 >> 192 2.102 4.395 62.301 3 U 5.147E+04 0.000E+00 a 0 3196 3166 2987 #QU 0.230 #SUP 0.23 >> 268 3.858 4.590 53.910 3 U 1.668E+05 0.000E+00 a 0 4324 4196 4283 #QU 0.598 #SUP 0.60 >> 270 3.519 4.578 54.012 3 U 1.050E+05 0.000E+00 a 0 4334 4196 4283 #QU 0.876 #SUP 0.88 >> 279 1.770 4.591 54.032 3 U 8.514E+04 0.000E+00 a 0 4338 4196 4283 #QU 0.407 #SUP 0.41 >> 323 1.673 2.954 42.270 3 U 3.753E+05 0.000E+00 a 0 3413 3415 3410 #VC 0.06852 #QU 0.218 #SUP 1.00 >> 3517 3516 3518 #VC 0.29686 #QU 0.946 #SUP 1.00 >> 4351 4346 4323 #VC 0.23751 #QU 0.757 #SUP 1.00 >> 4200 4345 4344 #VC 0.16286 #QU 0.322 #SUP 1.00 >> 4350 4345 4344 #VC 0.23424 #QU 0.746 #SUP 1.00 >> 324 1.381 2.956 42.226 3 U 1.786E+05 0.000E+00 a 0 4100 4346 4323 #VC 0.32508 #QU 0.934 #SUP 1.00 >> 4198 4345 4344 #VC 0.33442 #QU 0.961 #SUP 1.00 >> 4034 4348 4347 #VC 0.34050 #QU 0.978 #SUP 1.00 >> 339 1.960 3.827 50.738 4 U 8.508E+04 0.000E+00 a 0 0 0 0 >> 340 1.767 3.823 50.713 3 U 5.206E+04 0.000E+00 a 0 4338 4324 4306 #VC 0.33367 #QU 0.249 #SUP 0.88 >> 4206 4324 4306 #VC 0.66633 #QU 0.841 #SUP 0.88 >> 341 4.611 3.823 50.697 3 U 1.327E+05 0.000E+00 a 0 4196 4324 4306 #QU 0.849 #SUP 0.85 >> 342 2.040 1.465 33.475 3 U 1.316E+05 0.000E+00 a 0 4009 4170 4321 #QU 0.910 #SUP 0.91 >> 343 1.659 0.820 27.645 3 U 7.220E+04 0.000E+00 a 0 4067 4066 4313 #QU 0.676 #SUP 0.68 >> 346 3.191 2.770 40.649 3 U 6.481E+04 0.000E+00 a 0 4042 4043 4216 #QU 0.799 #SUP 0.80 >> 348 2.358 0.664 13.840 3 U 6.595E+04 0.000E+00 a 0 3361 4314 4315 #QU 0.836 #SUP 0.84 >> 349 2.052 0.690 13.520 3 U 1.295E+05 0.000E+00 a 0 3226 4056 4309 #QU 0.244 #SUP 0.24 >> 350 1.663 0.688 13.562 3 U 3.150E+05 0.000E+00 a 0 4067 4314 4315 #VC 0.24347 #QU 0.293 #SUP 0.89 >> 4054 4056 4309 #VC 0.75653 #QU 0.845 #SUP 0.89 >> 351 1.491 0.687 13.664 3 U 7.992E+04 0.000E+00 a 0 4088 4056 4309 #QU 0.617 #SUP 0.62 >> 352 1.293 0.693 13.506 3 U 1.509E+05 0.000E+00 a 0 4058 4056 4309 #QU 0.858 #SUP 0.86 >> 353 1.003 0.691 13.575 3 U 2.013E+05 0.000E+00 a 0 4057 4056 4309 #QU 0.933 #SUP 0.93 >> 356 3.787 4.106 45.875 3 U 1.251E+05 0.000E+00 a 0 4028 4027 4245 #QU 0.724 #SUP 0.72 >> 358 2.021 4.431 54.500 3 U 6.242E+04 0.000E+00 a 0 4009 4003 4322 #QU 0.865 #SUP 0.87 >> 359 1.801 4.435 54.441 3 U 7.540E+04 0.000E+00 a 0 4086 4003 4322 #QU 0.862 #SUP 0.86 >> 361 1.496 4.434 54.360 3 U 7.525E+04 0.000E+00 a 0 4170 4003 4322 #VC 0.58713 #QU 0.825 #SUP 0.90 >> 4088 4003 4322 #VC 0.41287 #QU 0.434 #SUP 0.90 >> 363 8.435 4.440 54.366 4 U 5.213E+04 0.000E+00 a 0 0 0 0 >> 364 8.297 4.428 54.365 4 U 5.955E+04 0.000E+00 a 0 0 0 0 >> 403 0.803 1.943 32.090 3 U 1.205E+05 0.000E+00 a 0 4047 4046 4255 #VC 0.41025 #QU 0.664 #SUP 0.98 >> 4316 4046 4255 #VC 0.58975 #QU 0.954 #SUP 0.98 >> 406 2.800 5.057 52.830 3 U 4.127E+04 0.000E+00 a 0 4081 4163 4215 #VC 0.54431 #QU 0.716 #SUP 0.91 >> 4043 4163 4215 #VC 0.45569 #QU 0.673 #SUP 0.91 >> 407 8.673 5.052 52.825 4 U 4.168E+04 0.000E+00 a 0 0 0 0 >> 408 8.514 5.055 52.768 4 U 4.738E+04 0.000E+00 a 0 0 0 0 >> 409 3.507 3.824 50.677 3 U 1.691E+05 0.000E+00 a 0 4334 4324 4306 #QU 0.999 #SUP 1.00 >> 411 2.781 5.293 54.946 3 U 4.794E+04 0.000E+00 a 0 4081 4156 4223 #VC 0.61791 #QU 0.953 #SUP 0.97 >> 4043 4156 4223 #VC 0.38209 #QU 0.418 #SUP 0.97 >> 412 8.262 5.289 54.863 4 U 3.708E+04 0.000E+00 a 0 0 0 0 >> 413 8.097 5.284 54.748 4 U 4.238E+04 0.000E+00 a 0 0 0 0 >> 414 5.757 5.286 54.785 3 U 8.365E+04 0.000E+00 a 0 4213 4156 4223 #QU 0.766 #SUP 0.77 >> 417 2.036 3.286 43.233 3 U 3.266E+04 0.000E+00 a 0 4155 4075 4296 #QU 0.554 #SUP 0.55 >> 418 2.039 3.245 43.302 3 U 3.103E+04 0.000E+00 a 0 4155 4075 4296 #QU 0.790 #SUP 0.79 >> 419 1.864 3.287 43.310 3 U 7.685E+04 0.000E+00 a 0 4074 4075 4296 #QU 0.446 #SUP 0.45 >> 420 1.861 3.246 43.294 3 U 6.861E+04 0.000E+00 a 0 4074 4075 4296 #QU 0.777 #SUP 0.78 >> 421 1.699 3.287 43.291 3 U 6.970E+04 0.000E+00 a 0 4183 4075 4296 #QU 0.551 #SUP 0.55 >> 422 1.701 3.247 43.282 3 U 7.065E+04 0.000E+00 a 0 4183 4075 4296 #QU 0.856 #SUP 0.86 >> 423 2.057 3.119 43.901 4 U 3.145E+04 0.000E+00 a 0 0 0 0 #QU 0.003 >> 424 1.810 3.128 43.819 3 U 8.769E+04 0.000E+00 a 0 4086 4091 4221 #QU 0.964 #SUP 0.96 >> 425 1.648 3.127 43.866 3 U 2.651E+05 0.000E+00 a 0 4087 4091 4221 #QU 0.905 #SUP 0.90 >> 426 0.706 3.125 43.833 3 U 3.959E+04 0.000E+00 a 0 4307 4091 4221 #VC 0.46193 #QU 0.641 #SUP 0.95 >> 4056 4091 4221 #VC 0.53807 #QU 0.852 #SUP 0.95 >> 427 1.692 2.132 34.602 4 U 6.066E+04 0.000E+00 a 0 0 0 0 >> 428 1.367 2.135 34.649 4 U 4.601E+04 0.000E+00 a 0 0 0 0 >> 429 1.747 4.255 56.459 3 U 1.352E+05 0.000E+00 a 0 4338 4290 4291 #QU 0.961 #SUP 0.96 >> 430 1.383 4.255 56.507 3 U 7.089E+04 0.000E+00 a 0 4100 4290 4291 #VC 0.67999 #QU 0.940 #SUP 0.96 >> 4198 4290 4291 #VC 0.32001 #QU 0.267 #SUP 0.96 >> 432 2.508 2.875 42.671 3 U 4.348E+04 0.000E+00 a 0 4179 4017 4227 #QU 0.644 #SUP 0.64 >> 433 0.744 2.546 47.884 3 U 2.809E+04 0.000E+00 a 0 4307 4212 4230 #QU 0.623 #SUP 0.62 >> 435 2.891 2.534 47.921 3 U 9.806E+04 0.000E+00 a 0 4211 4212 4230 #QU 0.834 #SUP 0.83 >> 438 2.560 2.879 47.900 3 U 9.898E+04 0.000E+00 a 0 4212 4211 4230 #QU 0.666 #SUP 0.67 >> 443 1.692 2.280 34.672 4 U 5.658E+04 0.000E+00 a 0 0 0 0 >> 446 2.088 1.473 29.032 4 U 1.719E+05 0.000E+00 a 0 0 0 0 >> 448 2.908 5.770 53.828 3 U 3.703E+04 0.000E+00 a 0 4017 4015 4226 #QU 0.975 #SUP 0.98 >> 449 2.509 5.780 53.676 3 U 3.671E+04 0.000E+00 a 0 4179 4015 4226 #QU 0.907 #SUP 0.91 >> 451 1.140 5.778 53.662 3 U 3.677E+04 0.000E+00 a 0 3251 4015 4226 #QU 0.979 #SUP 0.98 >> 452 9.090 5.781 53.797 4 U 5.095E+04 0.000E+00 a 0 0 0 0 >> 453 8.947 5.780 53.624 3 U 8.229E+04 0.000E+00 a 0 867 4015 4226 #QU 0.862 #SUP 0.86 >> 454 1.775 1.446 28.256 3 U 6.184E+04 0.000E+00 a 0 4166 4168 4235 #QU 0.994 #SUP 0.99 >> 458 3.283 1.842 27.893 3 U 6.928E+04 0.000E+00 a 0 4075 4074 4295 #QU 0.839 #SUP 0.84 >> 478 4.426 3.813 63.914 3 U 9.780E+04 0.000E+00 a 0 4329 4332 4333 #QU 0.986 #SUP 0.99 >> 485 2.212 4.261 58.517 3 U 9.396E+04 0.000E+00 a 0 4073 4071 4250 #QU 0.881 #SUP 0.88 >> 486 2.035 4.262 58.501 3 U 1.215E+05 0.000E+00 a 0 4155 4071 4250 #QU 0.914 #SUP 0.91 >> 487 1.865 4.263 58.458 3 U 4.281E+04 0.000E+00 a 0 4074 4071 4250 #QU 0.795 #SUP 0.79 >> 488 1.692 4.264 58.527 3 U 6.866E+04 0.000E+00 a 0 4183 4071 4250 #QU 0.969 #SUP 0.97 >> 489 8.282 4.267 58.641 4 U 3.431E+04 0.000E+00 a 0 0 0 0 #QU 0.011 >> 490 8.121 4.262 58.426 3 U 3.669E+04 0.000E+00 a 0 4036 4071 4250 #QU 0.530 #SUP 0.53 >> 491 1.207 1.687 29.936 4 U 5.935E+04 0.000E+00 a 0 0 0 0 >> 492 1.888 2.195 30.183 4 U 6.280E+04 0.000E+00 a 0 0 0 0 >> 493 4.275 2.190 30.089 3 U 3.626E+04 0.000E+00 a 0 4071 4073 4251 #QU 0.988 #SUP 0.99 >> 494 0.414 0.720 17.508 3 U 1.079E+05 0.000E+00 a 0 3248 4311 4312 #QU 0.822 #SUP 0.82 >> 510 2.880 0.719 18.624 3 U 4.324E+04 0.000E+00 a 0 4017 4307 4308 #VC 0.48200 #QU 0.755 #SUP 0.98 >> 4211 4307 4308 #VC 0.51800 #QU 0.904 #SUP 0.98 >> 511 2.557 0.718 18.596 3 U 7.143E+04 0.000E+00 a 0 4212 4307 4308 #QU 0.681 #SUP 0.68 >> 512 1.685 0.718 18.382 3 U 2.443E+05 0.000E+00 a 0 4054 4307 4308 #QU 0.946 #SUP 0.95 >> 513 1.304 0.721 18.602 3 U 8.637E+04 0.000E+00 a 0 4058 4307 4308 #QU 0.695 #SUP 0.69 >> 514 9.126 0.722 18.517 3 U 4.219E+04 0.000E+00 a 0 4092 4307 4308 #QU 0.853 #SUP 0.85 >> 515 8.966 0.721 18.623 3 U 5.655E+04 0.000E+00 a 0 867 4307 4308 #VC 0.62709 #QU 0.971 #SUP 0.99 >> 4079 4307 4308 #VC 0.37291 #QU 0.504 #SUP 0.99 >> 516 6.750 0.721 18.616 3 U 3.306E+04 0.000E+00 a 0 4162 4307 4308 #QU 0.401 #SUP 0.40 >> 520 2.884 2.490 42.654 3 U 4.410E+04 0.000E+00 a 0 4017 4179 4227 #QU 0.952 #SUP 0.95 >> 527 2.567 5.733 55.441 3 U 3.399E+04 0.000E+00 a 0 4212 4213 4229 #QU 0.602 #SUP 0.60 >> 528 5.314 5.734 55.401 3 U 8.708E+04 0.000E+00 a 0 4156 4213 4229 #QU 0.833 #SUP 0.83 >> 529 8.983 5.733 55.495 3 U 4.814E+04 0.000E+00 a 0 4079 4213 4229 #QU 0.803 #SUP 0.80 >> 530 8.822 5.728 55.481 4 U 4.747E+04 0.000E+00 a 0 0 0 0 >> 554 0.728 1.269 28.410 3 U 1.050E+05 0.000E+00 a 0 4307 4058 4310 #VC 0.59435 #QU 0.982 #SUP 0.99 >> 4056 4058 4310 #VC 0.40565 #QU 0.670 #SUP 0.99 >> 555 1.814 4.982 55.218 3 U 3.985E+04 0.000E+00 a 0 4086 4090 4218 #QU 0.917 #SUP 0.92 >> 556 1.643 4.983 55.076 3 U 9.616E+04 0.000E+00 a 0 4087 4090 4218 #QU 0.969 #SUP 0.97 >> 557 0.724 4.976 55.121 3 U 4.270E+04 0.000E+00 a 0 4307 4090 4218 #VC 0.57500 #QU 0.943 #SUP 0.97 >> 4056 4090 4218 #VC 0.42500 #QU 0.541 #SUP 0.97 >> 558 9.180 4.980 55.142 4 U 6.773E+04 0.000E+00 a 0 0 0 0 >> 559 9.028 4.979 55.103 3 U 7.076E+04 0.000E+00 a 0 4013 4090 4218 #QU 0.939 #SUP 0.94 >> 560 0.838 1.636 27.469 3 U 9.427E+04 0.000E+00 a 0 4066 4067 4313 #QU 0.923 #SUP 0.92 >> 561 3.140 1.630 27.516 4 U 9.332E+04 0.000E+00 a 0 0 0 0 >> 564 1.956 3.503 50.702 4 U 6.815E+04 0.000E+00 a 0 0 0 0 >> 565 1.761 3.508 50.738 3 U 7.127E+04 0.000E+00 a 0 4338 4334 4306 #VC 0.34511 #QU 0.262 #SUP 0.93 >> 4206 4334 4306 #VC 0.65489 #QU 0.900 #SUP 0.93 >> 566 4.608 3.506 50.711 3 U 7.064E+04 0.000E+00 a 0 4196 4334 4306 #QU 0.935 #SUP 0.94 >> 567 3.848 3.505 50.702 3 U 1.613E+05 0.000E+00 a 0 4324 4334 4306 #QU 0.844 #SUP 0.84 >> 568 1.698 2.092 32.548 3 U 1.753E+05 0.000E+00 a 0 4210 4209 4303 #QU 0.738 #SUP 0.74 >> 571 1.233 4.367 61.682 3 U 1.549E+05 0.000E+00 a 0 4022 4021 4237 #QU 0.836 #SUP 0.84 >> 583 0.734 1.673 39.924 3 U 1.679E+05 0.000E+00 a 0 4307 4054 4265 #QU 0.938 #SUP 0.94 >> 603 2.271 1.645 35.059 4 U 6.070E+04 0.000E+00 a 0 0 0 0 >> 604 2.128 1.655 34.992 4 U 5.903E+04 0.000E+00 a 0 0 0 0 >> 609 3.986 0.625 14.886 4 U 8.301E+04 0.000E+00 a 0 0 0 0 >> 611 1.884 0.623 14.866 3 U 7.539E+04 0.000E+00 a 0 3367 3202 3232 #QU 0.743 #SUP 0.74 >> 612 1.698 0.625 14.857 3 U 1.139E+05 0.000E+00 a 0 3200 3202 3232 #VC 0.49184 #QU 0.714 #SUP 0.93 >> 3589 3202 3232 #VC 0.50816 #QU 0.738 #SUP 0.93 >> 613 1.496 0.625 14.899 3 U 3.298E+05 0.000E+00 a 0 3369 3202 3232 #QU 0.450 #SUP 0.45 >> 614 1.354 0.625 14.905 4 U 1.714E+05 0.000E+00 a 0 0 0 0 #QU 0.193 >> 615 1.159 0.625 14.872 4 U 8.941E+04 0.000E+00 a 0 0 0 0 >> 616 0.973 0.625 14.897 4 U 1.613E+05 0.000E+00 a 0 0 0 0 >> 617 1.492 2.028 33.281 3 U 1.786E+05 0.000E+00 a 0 4170 4009 4326 #QU 0.635 #SUP 0.63 >> 626 1.971 2.536 33.674 3 U 5.474E+04 0.000E+00 a 0 3344 4328 4327 #QU 0.900 #SUP 0.90 >> 628 1.520 1.879 36.732 4 U 4.088E+05 0.000E+00 a 0 0 0 0 >> 632 3.849 4.590 58.383 4 U 8.882E+04 0.000E+00 a 0 0 0 0 >> 635 3.445 4.594 58.519 3 U 4.381E+04 0.000E+00 a 0 4335 4049 4254 #QU 0.840 #SUP 0.84 >> 639 1.979 4.596 58.659 3 U 7.647E+04 0.000E+00 a 0 4046 4049 4254 #QU 0.394 #SUP 0.39 >> 642 1.091 4.622 58.556 4 U 3.806E+04 0.000E+00 a 0 0 0 0 >> 649 3.842 1.936 27.529 4 U 6.053E+04 0.000E+00 a 0 0 0 0 >> 650 3.499 1.925 27.573 4 U 4.816E+04 0.000E+00 a 0 0 0 0 >> 651 1.984 3.436 50.742 4 U 6.863E+04 0.000E+00 a 0 0 0 0 >> 657 2.795 3.165 40.664 3 U 5.651E+04 0.000E+00 a 0 4043 4042 4216 #QU 0.755 #SUP 0.76 >> 659 1.997 3.899 50.634 4 U 4.031E+04 0.000E+00 a 0 0 0 0 >> 660 1.789 4.115 59.133 3 U 1.254E+05 0.000E+00 a 0 4166 4165 4232 #QU 0.977 #SUP 0.98 >> 661 1.643 4.118 59.164 3 U 4.478E+04 0.000E+00 a 0 4167 4165 4232 #QU 0.934 #SUP 0.93 >> 662 1.485 4.117 59.107 3 U 4.054E+04 0.000E+00 a 0 4168 4165 4232 #QU 0.636 #SUP 0.64 >> 665 1.237 4.354 70.479 3 U 1.334E+05 0.000E+00 a 0 4022 4023 4238 #QU 0.707 #SUP 0.71 >>; >> >> 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 . . 11 ppm . . . 4.7 . . 34261 7 >> 2 . . C 13 C-aliphatic . . 70 ppm . . . 39 . . 34261 7 >> 3 . . H 1 H-aliphatic . . 13.6 ppm . . . 4.7 . . 34261 7 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_8 _Saveframe_category spectral_peak_list _Details . _Experiment_label '13C,15N filtered, 13C edited (arom.) NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 C C-aromatic 3 H H-aromatic stop_ _Sample_label $sample_4 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_8 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_8 >> _Spectral_peak_list.Entry_ID 34261 >> _Spectral_peak_list.ID 8 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 4 >> _Spectral_peak_list.Sample_label $sample_4 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 29 >> _Spectral_peak_list.Experiment_name '13C,15N filtered, 13C edited (arom.) 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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >>#FORMAT xeasy3D >>#INAME 1 H >>#INAME 2 HC >>#INAME 3 C >>#SPECTRUM C13NOESY H HC C >> 2 6.437 6.564 117.258 4 U 7.969E+03 0.000E+00 a 0 0 0 0 >> 3 6.714 6.567 117.458 3 U 1.067E+04 0.000E+00 a 0 3646 4191 4343 #QU 0.306 #SUP 0.31 >> 5 2.076 6.570 117.157 3 U 9.593E+03 0.000E+00 a 0 4103 4191 4343 #QU 0.693 #SUP 0.69 >> 7 1.558 6.574 117.203 3 U 4.231E+03 0.000E+00 a 0 3264 4191 4343 #QU 0.857 #SUP 0.86 >> 9 1.141 6.549 117.455 3 U 2.146E+03 0.000E+00 a 0 3251 4191 4343 #QU 0.451 #SUP 0.45 >> 10 0.863 6.568 117.267 3 U 7.652E+03 0.000E+00 a 0 3617 4191 4343 #VC 0.55660 #QU 0.915 #SUP 0.96 >> 3339 4191 4343 #VC 0.44340 #QU 0.579 #SUP 0.96 >> 11 0.649 6.587 117.259 3 U 4.580E+03 0.000E+00 a 0 4314 4191 4343 #QU 0.371 #SUP 0.37 >> 13 7.065 6.877 134.187 3 U 4.334E+03 0.000E+00 a 0 3712 4016 4341 #QU 0.638 #SUP 0.64 >> 17 6.750 6.882 134.047 3 U 1.689E+04 0.000E+00 a 0 3646 4016 4341 #QU 0.914 #SUP 0.91 >> 20 6.363 6.884 134.055 3 U 8.660E+03 0.000E+00 a 0 3708 4016 4341 #QU 0.797 #SUP 0.80 >> 24 5.376 6.879 134.160 4 U 2.480E+03 0.000E+00 a 0 0 0 0 >> 31 2.074 6.873 134.021 3 U 5.928E+03 0.000E+00 a 0 4103 4016 4341 #QU 0.817 #SUP 0.82 >> 33 1.132 6.883 134.206 3 U 7.272E+03 0.000E+00 a 0 3251 4016 4341 #QU 0.786 #SUP 0.79 >> 35 0.749 6.885 134.089 3 U 3.570E+03 0.000E+00 a 0 4311 4016 4341 #QU 0.456 #SUP 0.46 >> 36 0.670 6.869 134.189 3 U 2.943E+03 0.000E+00 a 0 3249 4016 4341 #QU 0.456 #SUP 0.46 >> 37 0.409 6.879 134.166 3 U 3.196E+03 0.000E+00 a 0 3248 4016 4341 #QU 0.872 #SUP 0.87 >> 40 0.050 6.877 134.177 3 U 3.960E+03 0.000E+00 a 0 3265 4016 4341 #QU 0.802 #SUP 0.80 >> 44 -0.207 6.879 134.008 3 U 5.372E+03 0.000E+00 a 0 3242 4016 4341 #QU 0.981 #SUP 0.98 >> 45 1.587 6.880 133.805 3 U 4.634E+03 0.000E+00 a 0 3631 4016 4341 #VC 0.24658 #QU 0.271 #SUP 0.90 >> 3264 4016 4341 #VC 0.75342 #QU 0.863 #SUP 0.90 >> 46 0.882 6.873 133.658 3 U 3.898E+03 0.000E+00 a 0 3617 4016 4341 #VC 0.67985 #QU 0.596 #SUP 0.72 >> 3339 4016 4341 #VC 0.32015 #QU 0.299 #SUP 0.72 >>; >> >> 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 . . 11 ppm . . . 4.7 . . 34261 8 >> 2 . . C 13 C-aromatic . . 40 ppm . . . 120 . . 34261 8 >> 3 . . H 1 H-aromatic . . 13.6 ppm . . . 4.7 . . 34261 8 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_9 _Saveframe_category spectral_peak_list _Details . _Experiment_label '13C,15N filtered, 13C edited (aliph) NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 C C-aliphatic 3 H H-aliphatic stop_ _Sample_label $sample_4 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_9 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_9 >> _Spectral_peak_list.Entry_ID 34261 >> _Spectral_peak_list.ID 9 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 4 >> _Spectral_peak_list.Sample_label $sample_4 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 15 >> _Spectral_peak_list.Experiment_name '13C,15N filtered, 13C edited (aliph) 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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >>#FORMAT xeasy3D >>#INAME 1 H >>#INAME 2 HC >>#INAME 3 C >>#SPECTRUM C13NOESY H HC C >> 71 2.036 1.647 32.494 3 U 1.357E+04 0.000E+00 a 0 3226 3227 2986 #QU 0.355 #SUP 0.35 >> 207 0.643 2.610 33.694 3 U 1.090E+04 0.000E+00 a 0 3266 4102 4327 #QU 0.445 #SUP 0.44 >> 273 1.326 1.665 34.449 4 U 2.428E+04 0.000E+00 a 0 0 0 0 >> 274 0.941 1.661 34.389 4 U 1.507E+04 0.000E+00 a 0 0 0 0 >> 295 4.798 0.774 21.669 9 U 3.226E+04 0.000E+00 a 0 3125 4047 4288 >> 296 0.065 0.672 13.804 9 U 1.719E+04 0.000E+00 a 0 3458 4314 4315 >> 297 2.363 0.670 13.801 3 U 2.464E+04 0.000E+00 a 0 3361 4314 4315 #QU 0.740 #SUP 0.74 >> 298 2.050 0.691 13.580 4 U 3.708E+04 0.000E+00 a 0 0 0 0 >> 299 1.664 0.692 13.640 3 U 4.048E+04 0.000E+00 a 0 4054 4056 4309 #QU 0.849 #SUP 0.85 >> 331 0.074 0.801 18.610 9 U 1.404E+04 0.000E+00 a 0 3458 4316 4287 >> 332 4.447 0.800 18.507 9 U 1.881E+04 0.000E+00 a 0 3166 4316 4287 >> 336 1.710 0.800 18.442 3 U 2.630E+04 0.000E+00 a 0 3589 4316 4287 #QU 0.909 #SUP 0.91 >> 338 7.717 0.804 18.351 9 U 1.114E+04 0.000E+00 a 0 3703 4316 4287 >> 339 6.752 0.720 18.578 4 U 1.747E+04 0.000E+00 a 0 0 0 0 >> 340 6.231 0.797 18.478 9 U 9.815E+03 0.000E+00 a 0 3705 4316 4287 >> 341 5.530 0.734 18.583 3 U 9.962E+03 0.000E+00 a 0 3104 4307 4308 #QU 0.656 #SUP 0.66 >> 434 0.628 1.639 27.425 3 U 1.054E+04 0.000E+00 a 0 3202 4067 4313 #VC 0.58516 #QU 0.550 #SUP 0.83 >> 4314 4067 4313 #VC 0.41484 #QU 0.618 #SUP 0.83 >> 539 1.750 0.837 27.541 3 U 1.042E+04 0.000E+00 a 0 3200 4066 4313 #VC 0.30655 #QU 0.320 #SUP 0.98 >> 3589 4066 4313 #VC 0.26113 #QU 0.402 #SUP 0.98 >> 4064 4066 4313 #VC 0.43232 #QU 0.955 #SUP 0.98 >> 888 5.517 1.676 39.977 3 U 1.524E+04 0.000E+00 a 0 3104 4054 4265 #QU 0.848 #SUP 0.85 >> 1238 2.166 1.666 34.458 4 U 8.356E+03 0.000E+00 a 0 0 0 0 >> 1259 6.750 0.695 13.318 4 U 9.042E+03 0.000E+00 a 0 0 0 0 >> 1291 2.024 0.800 18.585 3 U 8.645E+03 0.000E+00 a 0 3226 4316 4287 #QU 0.762 #SUP 0.76 >> 1551 0.579 1.581 28.049 3 U 7.804E+03 0.000E+00 a 0 3266 3631 3616 #QU 0.270 #SUP 0.27 >> 1552 0.608 0.799 18.416 9 U 6.226E+04 0.000E+00 a 0 3202 4316 4287 >> 1553 0.721 0.725 17.676 3 U 7.019E+04 0.000E+00 a 0 4311 4311 4312 #QU 0.864 #SUP 0.86 >> 1554 1.693 0.724 17.811 3 U 2.679E+04 0.000E+00 a 0 3200 4311 4312 #QU 0.253 #SUP 0.25 >> 1555 0.418 0.724 17.442 9 U 5.175E+04 0.000E+00 a 0 3248 4311 4312 >> 1556 4.457 0.770 21.795 3 U 1.373E+04 0.000E+00 a 0 4205 4047 4288 #QU 0.623 #SUP 0.62 >> 1557 4.426 1.951 31.979 9 U 1.465E+04 0.000E+00 a 0 3166 4046 4255 >> 1558 2.013 2.121 32.307 4 U 1.294E+04 0.000E+00 a 0 0 0 0 >> 1559 5.344 2.776 48.151 3 U 6.945E+03 0.000E+00 a 0 3112 4081 4224 #QU 0.872 #SUP 0.87 >> 1560 6.732 2.883 42.345 3 U 1.046E+04 0.000E+00 a 0 3646 4017 4227 #QU 0.485 #SUP 0.49 >> 1561 6.740 2.498 42.345 3 U 6.691E+03 0.000E+00 a 0 3646 4179 4227 #QU 0.717 #SUP 0.72 >> 1562 1.093 2.505 42.409 4 U 7.267E+03 0.000E+00 a 0 0 0 0 >> 1563 8.407 0.808 18.519 3 U 8.035E+03 0.000E+00 a 0 145 4316 4287 #QU 0.399 #SUP 0.40 >> 1564 3.943 0.818 18.246 9 U 8.422E+03 0.000E+00 a 0 2755 4316 4287 >> 1565 3.848 0.820 18.583 4 U 7.157E+03 0.000E+00 a 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 . . 11 ppm . . . 4.7 . . 34261 9 >> 2 . . C 13 C-aliphatic . . 70 ppm . . . 39 . . 34261 9 >> 3 . . H 1 H-aliphatic . . 13.6 ppm . . . 4.7 . . 34261 9 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_10 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 N N 3 H HN stop_ _Sample_label $sample_4 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_10 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_10 >> _Spectral_peak_list.Entry_ID 34261 >> _Spectral_peak_list.ID 10 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 4 >> _Spectral_peak_list.Sample_label $sample_4 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 21 >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >>#FORMAT xeasy3D >>#INAME 1 H >>#INAME 2 HN >>#INAME 3 N >>#SPECTRUM N15NOESY H HN N >> 1 4.274 8.361 125.858 3 U 9.107E+05 0.000E+00 a 0 4290 4176 4177 #QU 0.857 #SUP 0.86 >> 4 1.705 8.359 125.860 3 U 5.850E+05 0.000E+00 a 0 4338 4176 4177 #VC 0.43630 #QU 0.647 #SUP 0.96 >> 4200 4176 4177 #VC 0.56370 #QU 0.891 #SUP 0.96 >> 6 1.404 8.360 125.850 3 U 3.665E+05 0.000E+00 a 0 4100 4176 4177 #VC 0.22061 #QU 0.241 #SUP 0.87 >> 4198 4176 4177 #VC 0.77939 #QU 0.831 #SUP 0.87 >> 7 4.617 8.147 119.538 3 U 6.574E+05 0.000E+00 a 0 4049 4044 4045 #QU 0.697 #SUP 0.70 >> 8 4.493 8.147 119.544 3 U 2.755E+06 0.000E+00 a 0 4205 4044 4045 #QU 0.679 #SUP 0.68 >> 15 2.134 8.149 119.519 3 U 4.816E+05 0.000E+00 a 0 4207 4044 4045 #QU 0.924 #SUP 0.92 >> 16 1.960 8.149 119.590 3 U 4.356E+05 0.000E+00 a 0 4046 4044 4045 #QU 0.905 #SUP 0.90 >> 17 1.749 8.144 119.511 3 U 4.469E+05 0.000E+00 a 0 4206 4044 4045 #QU 0.988 #SUP 0.99 >> 18 0.800 8.147 119.542 3 U 2.192E+06 0.000E+00 a 0 4316 4044 4045 #QU 0.411 #SUP 0.41 >> 24 4.327 8.533 121.558 3 U 1.823E+06 0.000E+00 a 0 4208 4059 4060 #QU 0.736 #SUP 0.74 >> 26 2.090 8.536 121.541 3 U 3.632E+05 0.000E+00 a 0 4209 4059 4060 #QU 0.931 #SUP 0.93 >> 28 1.692 8.532 121.573 3 U 9.533E+05 0.000E+00 a 0 4210 4059 4060 #QU 0.927 #SUP 0.93 >> 29 0.715 8.531 121.551 3 U 4.797E+05 0.000E+00 a 0 4311 4059 4060 #QU 0.902 #SUP 0.90 >> 30 9.122 8.530 121.536 3 U 1.290E+05 0.000E+00 a 0 4092 4059 4060 #QU 0.856 #SUP 0.86 >> 34 2.018 9.249 129.145 3 U 1.147E+05 0.000E+00 a 0 3226 4050 4051 #QU 0.625 #SUP 0.63 >> 35 1.690 9.250 129.149 3 U 1.526E+06 0.000E+00 a 0 4054 4050 4051 #QU 0.857 #SUP 0.86 >> 36 1.279 9.247 129.150 3 U 2.889E+05 0.000E+00 a 0 4058 4050 4051 #QU 0.967 #SUP 0.97 >> 37 1.036 9.249 129.173 3 U 2.719E+05 0.000E+00 a 0 4057 4050 4051 #QU 0.774 #SUP 0.77 >> 38 0.725 9.250 129.171 3 U 1.300E+06 0.000E+00 a 0 4311 4050 4051 #QU 0.549 #SUP 0.55 >> 40 8.494 9.249 129.201 4 U 1.537E+05 0.000E+00 a 0 0 0 0 >> 46 5.520 9.247 129.209 3 U 3.447E+05 0.000E+00 a 0 3104 4050 4051 #QU 0.754 #SUP 0.75 >> 50 2.906 9.017 123.155 3 U 3.219E+05 0.000E+00 a 0 4017 4013 4014 #QU 0.985 #SUP 0.98 >> 51 2.514 9.018 123.085 3 U 4.452E+05 0.000E+00 a 0 4179 4013 4014 #QU 0.904 #SUP 0.90 >> 53 2.037 9.023 123.063 3 U 1.979E+05 0.000E+00 a 0 4103 4013 4014 #QU 0.551 #SUP 0.55 >> 55 1.676 9.018 123.037 3 U 3.217E+05 0.000E+00 a 0 4054 4013 4014 #QU 0.996 #SUP 1.00 >> 57 1.470 9.016 123.027 3 U 1.037E+05 0.000E+00 a 0 3250 4013 4014 #VC 0.75183 #QU 0.801 #SUP 0.85 >> 4088 4013 4014 #VC 0.24817 #QU 0.240 #SUP 0.85 >> 58 1.290 9.011 123.131 3 U 1.068E+05 0.000E+00 a 0 4058 4013 4014 #QU 0.897 #SUP 0.90 >> 59 1.044 9.018 123.013 3 U 1.603E+05 0.000E+00 a 0 4057 4013 4014 #QU 0.666 #SUP 0.67 >> 60 0.727 9.019 123.074 3 U 1.217E+06 0.000E+00 a 0 4307 4013 4014 #QU 0.917 #SUP 0.92 >> 62 6.886 9.021 123.095 3 U 6.244E+05 0.000E+00 a 0 4016 4013 4014 #QU 0.803 #SUP 0.80 >> 63 6.589 9.016 123.082 3 U 8.626E+04 0.000E+00 a 0 3710 4013 4014 #VC 0.32293 #QU 0.327 #SUP 0.95 >> 4191 4013 4014 #VC 0.67707 #QU 0.926 #SUP 0.95 >> 64 5.777 9.020 123.168 3 U 5.577E+05 0.000E+00 a 0 4015 4013 4014 #QU 0.975 #SUP 0.97 >> 65 4.994 9.018 123.060 3 U 4.373E+05 0.000E+00 a 0 4090 4013 4014 #QU 0.890 #SUP 0.89 >> 66 2.797 9.011 121.429 3 U 8.024E+05 0.000E+00 a 0 4081 4079 4080 #QU 0.828 #SUP 0.83 >> 69 2.519 9.011 121.457 3 U 2.905E+05 0.000E+00 a 0 4179 4079 4080 #QU 0.801 #SUP 0.80 >> 70 2.070 9.008 121.491 3 U 1.182E+05 0.000E+00 a 0 3587 4079 4080 #VC 0.31542 #QU 0.443 #SUP 0.71 >> 3713 4079 4080 #VC 0.68458 #QU 0.474 #SUP 0.71 >> 71 1.972 9.014 121.429 3 U 9.961E+04 0.000E+00 a 0 3585 4079 4080 #QU 0.773 #SUP 0.77 >> 72 1.134 9.012 121.476 3 U 2.724E+05 0.000E+00 a 0 3251 4079 4080 #QU 0.978 #SUP 0.98 >> 73 0.760 9.017 121.566 4 U 1.353E+05 0.000E+00 a 0 0 0 0 >> 74 0.736 9.011 121.321 3 U 1.415E+05 0.000E+00 a 0 4307 4079 4080 #QU 0.795 #SUP 0.80 >> 75 -0.197 9.007 121.328 3 U 1.506E+05 0.000E+00 a 0 3242 4079 4080 #QU 0.977 #SUP 0.98 >> 76 8.194 9.010 121.398 3 U 8.812E+04 0.000E+00 a 0 4040 4079 4080 #QU 0.939 #SUP 0.94 >> 77 7.876 9.009 121.437 3 U 9.658E+04 0.000E+00 a 0 180 4079 4080 #QU 0.894 #SUP 0.89 >> 78 6.875 9.007 121.428 3 U 3.557E+05 0.000E+00 a 0 4016 4079 4080 #QU 0.998 #SUP 1.00 >> 83 5.960 9.015 121.457 4 U 1.439E+05 0.000E+00 a 0 0 0 0 >> 84 5.793 9.011 121.429 3 U 1.948E+06 0.000E+00 a 0 4015 4079 4080 #QU 0.759 #SUP 0.76 >> 85 5.495 9.016 121.601 3 U 1.495E+05 0.000E+00 a 0 3104 4079 4080 #QU 0.530 #SUP 0.53 >> 86 5.323 9.012 121.419 3 U 8.882E+05 0.000E+00 a 0 3112 4079 4080 #VC 0.58439 #QU 0.828 #SUP 0.95 >> 4156 4079 4080 #VC 0.41561 #QU 0.700 #SUP 0.95 >> 89 3.191 8.180 122.777 3 U 8.507E+05 0.000E+00 a 0 4042 4040 4041 #QU 0.673 #SUP 0.67 >> 90 2.781 8.181 122.796 3 U 1.373E+06 0.000E+00 a 0 4081 4040 4041 #VC 0.53642 #QU 0.855 #SUP 0.96 >> 4043 4040 4041 #VC 0.46358 #QU 0.717 #SUP 0.96 >> 91 2.628 8.180 122.804 4 U 9.875E+04 0.000E+00 a 0 0 0 0 >> 93 2.051 8.192 122.827 3 U 8.830E+04 0.000E+00 a 0 3713 4040 4041 #QU 0.578 #SUP 0.58 >> 94 1.750 8.176 122.792 3 U 1.560E+05 0.000E+00 a 0 4035 4040 4041 #QU 0.599 #SUP 0.60 >> 96 1.296 8.174 122.740 3 U 8.345E+04 0.000E+00 a 0 4033 4040 4041 #QU 0.832 #SUP 0.83 >> 97 7.673 8.180 122.810 3 U 1.422E+05 0.000E+00 a 0 4030 4040 4041 #QU 0.776 #SUP 0.78 >> 100 5.744 8.180 122.809 3 U 6.634E+05 0.000E+00 a 0 4213 4040 4041 #QU 0.654 #SUP 0.65 >> 101 5.301 8.179 122.778 3 U 1.889E+06 0.000E+00 a 0 4156 4040 4041 #QU 0.817 #SUP 0.82 >> 102 5.071 8.181 122.808 3 U 4.658E+05 0.000E+00 a 0 4163 4040 4041 #QU 0.963 #SUP 0.96 >> 103 4.684 8.187 122.763 4 U 1.227E+05 0.000E+00 a 0 0 0 0 >> 105 8.973 8.180 122.861 3 U 1.502E+05 0.000E+00 a 0 4079 4040 4041 #QU 0.713 #SUP 0.71 >> 106 8.581 8.177 122.918 3 U 1.036E+05 0.000E+00 a 0 511 549 548 #VC 0.27455 #QU 0.338 #SUP 0.96 >> 4076 4040 4041 #VC 0.72545 #QU 0.937 #SUP 0.96 >> 108 2.794 6.851 113.889 3 U 1.481E+05 0.000E+00 a 0 4043 4038 4037 #QU 0.765 #SUP 0.77 >> 109 2.025 6.852 113.830 3 U 1.068E+05 0.000E+00 a 0 3254 4038 4037 #VC 0.27693 #QU 0.353 #SUP 0.81 >> 4155 4038 4037 #VC 0.72307 #QU 0.707 #SUP 0.81 >> 111 4.794 6.854 113.898 3 U 2.395E+05 0.000E+00 a 0 3630 4038 4037 #QU 0.853 #SUP 0.85 >> 112 8.105 6.855 113.793 3 U 7.235E+05 0.000E+00 a 0 4036 4038 4037 #QU 0.992 #SUP 0.99 >> 113 3.230 8.094 113.853 3 U 9.454E+04 0.000E+00 a 0 4075 4036 4037 #QU 0.459 #SUP 0.46 >> 115 2.796 8.107 113.920 3 U 1.173E+05 0.000E+00 a 0 4043 4036 4037 #QU 0.671 #SUP 0.67 >> 116 6.856 8.107 113.863 3 U 5.835E+05 0.000E+00 a 0 4038 4036 4037 #QU 0.967 #SUP 0.97 >> 119 5.057 8.093 113.859 3 U 9.333E+04 0.000E+00 a 0 4163 4036 4037 #QU 0.991 #SUP 0.99 >> 125 4.140 8.591 126.018 3 U 6.496E+05 0.000E+00 a 0 4165 4076 4077 #QU 0.939 #SUP 0.94 >> 126 3.481 8.597 125.972 4 U 8.645E+04 0.000E+00 a 0 0 0 0 >> 127 3.210 8.592 126.117 4 U 1.970E+05 0.000E+00 a 0 0 0 0 >> 128 2.798 8.592 126.090 3 U 2.761E+05 0.000E+00 a 0 4043 4076 4077 #QU 0.637 #SUP 0.64 >> 129 2.042 8.592 125.946 3 U 1.941E+05 0.000E+00 a 0 4155 4076 4077 #QU 0.616 #SUP 0.62 >> 130 1.956 8.590 126.035 3 U 1.936E+05 0.000E+00 a 0 3585 4076 4077 #QU 0.829 #SUP 0.83 >> 131 1.789 8.592 126.069 3 U 1.052E+06 0.000E+00 a 0 4166 4076 4077 #QU 0.977 #SUP 0.98 >> 132 1.646 8.593 126.028 3 U 4.300E+05 0.000E+00 a 0 4167 4076 4077 #QU 0.815 #SUP 0.81 >> 133 1.479 8.592 126.059 3 U 3.229E+05 0.000E+00 a 0 4168 4076 4077 #QU 0.602 #SUP 0.60 >> 134 8.200 8.592 126.045 3 U 7.257E+05 0.000E+00 a 0 4069 4076 4077 #QU 0.970 #SUP 0.97 >> 135 7.848 8.592 126.057 3 U 3.266E+05 0.000E+00 a 0 180 4076 4077 #QU 0.973 #SUP 0.97 >> 140 5.078 8.591 126.046 3 U 1.905E+06 0.000E+00 a 0 4163 4076 4077 #QU 0.722 #SUP 0.72 >> 142 4.674 8.592 126.040 4 U 7.238E+05 0.000E+00 a 0 0 0 0 >> 144 4.284 8.202 117.312 3 U 1.014E+06 0.000E+00 a 0 4071 4069 4070 #QU 0.925 #SUP 0.93 >> 146 4.138 8.200 117.313 3 U 2.988E+05 0.000E+00 a 0 4165 4069 4070 #QU 0.953 #SUP 0.95 >> 147 3.215 8.201 117.400 4 U 1.772E+05 0.000E+00 a 0 0 0 0 >> 149 2.215 8.202 117.333 3 U 1.453E+06 0.000E+00 a 0 4073 4069 4070 #QU 0.649 #SUP 0.65 >> 150 2.029 8.202 117.323 3 U 9.107E+05 0.000E+00 a 0 4155 4069 4070 #QU 0.953 #SUP 0.95 >> 151 1.832 8.201 117.356 3 U 8.594E+05 0.000E+00 a 0 4074 4069 4070 #QU 0.983 #SUP 0.98 >> 152 1.704 8.202 117.283 3 U 5.026E+05 0.000E+00 a 0 4183 4069 4070 #QU 0.869 #SUP 0.87 >> 153 1.488 8.201 117.241 3 U 1.569E+05 0.000E+00 a 0 4168 4069 4070 #QU 0.478 #SUP 0.48 >> 154 1.239 8.206 117.362 3 U 2.301E+05 0.000E+00 a 0 4022 4069 4070 #QU 0.600 #SUP 0.60 >> 157 5.077 8.203 117.276 3 U 1.917E+05 0.000E+00 a 0 4163 4069 4070 #QU 0.698 #SUP 0.70 >> 158 8.601 8.201 117.360 3 U 6.125E+05 0.000E+00 a 0 4076 4069 4070 #QU 0.959 #SUP 0.96 >> 160 4.376 8.173 107.152 3 U 8.913E+05 0.000E+00 a 0 4021 4019 4020 #QU 0.957 #SUP 0.96 >> 161 4.165 8.176 107.266 3 U 1.488E+05 0.000E+00 a 0 3157 795 794 #QU 0.832 #SUP 0.83 >> 163 3.777 8.177 107.186 3 U 1.305E+05 0.000E+00 a 0 4028 4019 4020 #QU 0.588 #SUP 0.59 >> 165 3.202 8.176 107.221 3 U 2.069E+05 0.000E+00 a 0 4042 4019 4020 #QU 0.416 #SUP 0.42 >> 166 2.803 8.175 107.137 3 U 1.121E+05 0.000E+00 a 0 4043 4019 4020 #QU 0.538 #SUP 0.54 >> 168 2.210 8.171 107.207 3 U 5.413E+05 0.000E+00 a 0 4073 4019 4020 #QU 0.891 #SUP 0.89 >> 169 2.036 8.173 107.145 3 U 4.268E+05 0.000E+00 a 0 4155 4019 4020 #QU 0.883 #SUP 0.88 >> 171 1.816 8.170 107.153 3 U 1.536E+05 0.000E+00 a 0 3348 795 794 #VC 0.39086 #QU 0.520 #SUP 0.95 >> 4074 4019 4020 #VC 0.60914 #QU 0.887 #SUP 0.95 >> 172 1.697 8.173 107.125 3 U 1.621E+05 0.000E+00 a 0 4183 4019 4020 #QU 0.930 #SUP 0.93 >> 174 1.224 8.173 107.201 3 U 1.220E+06 0.000E+00 a 0 4022 4019 4020 #QU 0.800 #SUP 0.80 >> 176 7.648 8.177 107.111 3 U 1.442E+05 0.000E+00 a 0 4030 4019 4020 #QU 0.884 #SUP 0.88 >> 179 4.369 8.289 111.196 3 U 6.005E+05 0.000E+00 a 0 4021 4025 4026 #VC 0.68966 #QU 0.998 #SUP 1.00 >> 4023 4025 4026 #VC 0.31034 #QU 0.310 #SUP 1.00 >> 181 4.130 8.288 111.198 3 U 1.283E+06 0.000E+00 a 0 4027 4025 4026 #QU 0.967 #SUP 0.97 >> 182 3.776 8.289 111.187 3 U 1.528E+06 0.000E+00 a 0 4028 4025 4026 #QU 0.967 #SUP 0.97 >> 184 3.205 8.285 111.263 4 U 1.811E+05 0.000E+00 a 0 0 0 0 >> 185 2.803 8.296 111.078 3 U 1.418E+05 0.000E+00 a 0 4043 4025 4026 #QU 0.403 #SUP 0.40 >> 189 1.769 8.287 111.178 4 U 2.516E+05 0.000E+00 a 0 0 0 0 >> 192 1.227 8.288 111.249 3 U 2.564E+05 0.000E+00 a 0 4022 4025 4026 #QU 0.901 #SUP 0.90 >> 193 7.648 8.288 111.210 3 U 1.004E+06 0.000E+00 a 0 4030 4025 4026 #QU 0.939 #SUP 0.94 >> 195 4.393 7.646 119.139 3 U 1.370E+06 0.000E+00 a 0 4032 4030 4031 #QU 0.978 #SUP 0.98 >> 196 4.135 7.648 119.150 3 U 4.341E+05 0.000E+00 a 0 4027 4030 4031 #QU 0.923 #SUP 0.92 >> 198 3.791 7.647 119.174 3 U 4.379E+05 0.000E+00 a 0 4028 4030 4031 #QU 0.775 #SUP 0.78 >> 199 3.181 7.647 119.127 3 U 4.076E+05 0.000E+00 a 0 4042 4030 4031 #QU 0.664 #SUP 0.66 >> 201 2.989 7.643 119.094 4 U 9.258E+04 0.000E+00 a 0 0 0 0 >> 202 2.803 7.646 119.119 3 U 2.527E+05 0.000E+00 a 0 4081 4030 4031 #VC 0.47913 #QU 0.442 #SUP 0.78 >> 4043 4030 4031 #VC 0.52087 #QU 0.612 #SUP 0.78 >> 204 1.748 7.647 119.154 3 U 2.220E+06 0.000E+00 a 0 4035 4030 4031 #QU 0.624 #SUP 0.62 >> 205 1.357 7.646 119.153 3 U 8.008E+05 0.000E+00 a 0 4034 4030 4031 #QU 0.594 #SUP 0.59 >> 213 8.270 7.647 119.167 3 U 1.234E+06 0.000E+00 a 0 4025 4030 4031 #QU 0.810 #SUP 0.81 >> 214 8.143 7.646 119.143 3 U 4.342E+05 0.000E+00 a 0 4040 4030 4031 #QU 0.538 #SUP 0.54 >> 216 4.456 8.902 120.247 3 U 9.124E+05 0.000E+00 a 0 4003 4001 4002 #QU 0.950 #SUP 0.95 >> 217 2.889 8.902 120.265 3 U 4.845E+05 0.000E+00 a 0 4017 4001 4002 #VC 0.51049 #QU 0.542 #SUP 0.94 >> 4211 4001 4002 #VC 0.48951 #QU 0.878 #SUP 0.94 >> 218 2.554 8.902 120.213 3 U 7.609E+05 0.000E+00 a 0 4212 4001 4002 #QU 0.767 #SUP 0.77 >> 219 2.029 8.902 120.254 3 U 6.921E+05 0.000E+00 a 0 4009 4001 4002 #QU 0.984 #SUP 0.98 >> 220 1.783 8.902 120.220 3 U 4.113E+05 0.000E+00 a 0 4169 4001 4002 #QU 0.874 #SUP 0.87 >> 221 1.491 8.900 120.249 3 U 5.761E+05 0.000E+00 a 0 4170 4001 4002 #QU 0.891 #SUP 0.89 >> 222 0.726 8.901 120.235 3 U 6.080E+05 0.000E+00 a 0 4307 4001 4002 #QU 0.703 #SUP 0.70 >> 227 6.885 8.899 120.148 3 U 1.581E+05 0.000E+00 a 0 4016 4001 4002 #QU 0.367 #SUP 0.37 >> 229 5.751 8.901 120.231 3 U 2.124E+06 0.000E+00 a 0 4213 4001 4002 #QU 0.721 #SUP 0.72 >> 231 5.307 8.902 120.219 3 U 5.347E+05 0.000E+00 a 0 4156 4001 4002 #QU 0.479 #SUP 0.48 >> 233 2.051 6.759 111.771 3 U 1.343E+05 0.000E+00 a 0 4009 4162 4161 #QU 0.760 #SUP 0.76 >> 237 7.385 6.756 111.797 3 U 3.087E+06 0.000E+00 a 0 4160 4162 4161 #QU 0.939 #SUP 0.94 >> 240 2.046 7.386 111.810 3 U 1.988E+05 0.000E+00 a 0 4009 4160 4161 #QU 0.904 #SUP 0.90 >> 242 6.757 7.389 111.803 3 U 3.014E+06 0.000E+00 a 0 4162 4160 4161 #QU 0.956 #SUP 0.96 >> 245 4.456 8.380 121.433 3 U 2.527E+06 0.000E+00 a 0 4003 4084 4085 #QU 0.613 #SUP 0.61 >> 247 3.139 8.383 121.518 3 U 1.345E+05 0.000E+00 a 0 4091 4084 4085 #QU 0.897 #SUP 0.90 >> 248 2.037 8.378 121.412 3 U 3.888E+05 0.000E+00 a 0 4009 4084 4085 #QU 0.988 #SUP 0.99 >> 249 1.804 8.381 121.419 3 U 1.418E+06 0.000E+00 a 0 4086 4084 4085 #QU 0.919 #SUP 0.92 >> 250 1.646 8.380 121.422 3 U 1.313E+06 0.000E+00 a 0 4087 4084 4085 #QU 0.925 #SUP 0.93 >> 251 1.504 8.381 121.460 3 U 5.198E+05 0.000E+00 a 0 4088 4084 4085 #QU 0.735 #SUP 0.74 >> 253 0.731 8.383 121.438 3 U 1.524E+05 0.000E+00 a 0 4307 4084 4085 #VC 0.64317 #QU 0.857 #SUP 0.91 >> 4056 4084 4085 #VC 0.35683 #QU 0.345 #SUP 0.91 >> 255 4.997 8.381 121.439 3 U 6.032E+05 0.000E+00 a 0 4090 4084 4085 #QU 0.950 #SUP 0.95 >> 257 9.100 8.382 121.496 3 U 1.749E+05 0.000E+00 a 0 4092 4084 4085 #QU 0.969 #SUP 0.97 >> 260 4.428 9.110 131.093 3 U 7.591E+05 0.000E+00 a 0 4101 4092 4093 #QU 0.847 #SUP 0.85 >> 263 2.555 9.112 131.066 3 U 2.631E+05 0.000E+00 a 0 4328 4092 4093 #QU 0.890 #SUP 0.89 >> 265 2.020 9.108 131.075 3 U 9.953E+05 0.000E+00 a 0 4103 4092 4093 #QU 0.630 #SUP 0.63 >> 266 1.649 9.110 131.038 3 U 9.047E+05 0.000E+00 a 0 4087 4092 4093 #VC 0.42684 #QU 0.632 #SUP 0.97 >> 4104 4092 4093 #VC 0.57316 #QU 0.911 #SUP 0.97 >> 268 0.720 9.109 131.078 3 U 4.600E+05 0.000E+00 a 0 4307 4092 4093 #QU 0.785 #SUP 0.78 >> 269 8.543 9.112 131.021 3 U 1.348E+05 0.000E+00 a 0 4059 4092 4093 #QU 0.931 #SUP 0.93 >> 271 6.876 9.108 131.093 3 U 1.799E+05 0.000E+00 a 0 4016 4092 4093 #QU 0.966 #SUP 0.97 >> 273 6.566 9.109 131.316 3 U 9.490E+04 0.000E+00 a 0 4191 4092 4093 #QU 0.771 #SUP 0.77 >> 275 6.561 9.112 131.124 3 U 1.166E+05 0.000E+00 a 0 4191 4092 4093 #QU 0.923 #SUP 0.92 >> 278 5.005 9.109 131.093 3 U 2.259E+06 0.000E+00 a 0 4090 4092 4093 #QU 0.581 #SUP 0.58 >> 279 9.002 9.252 129.260 3 U 2.429E+05 0.000E+00 a 0 867 4050 4051 #VC 0.34502 #QU 0.368 #SUP 0.90 >> 4013 4050 4051 #VC 0.65498 #QU 0.849 #SUP 0.90 >>; >> >> 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 . . 11 ppm . . . 4.7 . . 34261 10 >> 2 . . N 15 N . folded 26 ppm . . . 119 . . 34261 10 >> 3 . . H 1 HN . . 13.6 ppm . . . 4.7 . . 34261 10 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_11 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 13C,15N-filtered, 15N edited NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 N N 3 H HN stop_ _Sample_label $sample_4 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_11 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_11 >> _Spectral_peak_list.Entry_ID 34261 >> _Spectral_peak_list.ID 11 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 4 >> _Spectral_peak_list.Sample_label $sample_4 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 18 >> _Spectral_peak_list.Experiment_name '3D 13C,15N-filtered, 15N edited 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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >>#FORMAT xeasy3D >>#INAME 1 H >>#INAME 2 HN >>#INAME 3 N >>#SPECTRUM N15NOESY H HN N >> 4 3.980 8.146 119.281 9 U 6.004E+04 0.000E+00 a 0 3355 4044 4045 >> 6 4.364 8.549 121.210 4 U 5.369E+04 0.000E+00 a 0 0 0 0 >> 8 1.708 9.246 128.905 3 U 1.545E+05 0.000E+00 a 0 4054 4050 4051 #QU 0.624 #SUP 0.62 >> 9 0.700 9.244 129.027 3 U 1.151E+05 0.000E+00 a 0 4311 4050 4051 #QU 0.683 #SUP 0.68 >> 11 8.469 9.243 129.150 3 U 6.412E+04 0.000E+00 a 0 145 4050 4051 #QU 0.690 #SUP 0.69 >> 13 5.509 9.249 128.982 9 U 2.004E+05 0.000E+00 a 0 3104 4050 4051 >> 15 2.042 9.003 121.324 3 U 6.783E+04 0.000E+00 a 0 3713 4079 4080 #QU 0.301 #SUP 0.30 >> 18 1.126 9.010 121.183 9 U 1.163E+05 0.000E+00 a 0 3250 4079 4080 >> 19 -0.221 9.004 121.325 9 U 6.427E+04 0.000E+00 a 0 3242 4079 4080 >> 20 7.869 9.013 121.327 9 U 8.982E+04 0.000E+00 a 0 180 4079 4080 >> 23 5.333 9.010 121.214 9 U 3.070E+05 0.000E+00 a 0 3112 4079 4080 >> 27 2.254 6.854 113.819 4 U 5.402E+04 0.000E+00 a 0 0 0 0 >> 28 2.066 6.856 113.618 3 U 6.657E+04 0.000E+00 a 0 3713 4038 4037 #QU 0.312 #SUP 0.31 >> 31 2.030 8.588 125.911 3 U 1.062E+05 0.000E+00 a 0 4155 4076 4077 #QU 0.735 #SUP 0.73 >> 34 7.848 8.595 125.742 3 U 1.238E+05 0.000E+00 a 0 180 4076 4077 #QU 0.882 #SUP 0.88 >> 35 5.340 8.594 125.968 3 U 7.273E+04 0.000E+00 a 0 3112 4076 4077 #QU 0.894 #SUP 0.89 >> 36 5.071 8.589 125.888 3 U 5.625E+04 0.000E+00 a 0 4163 4076 4077 #QU 0.967 #SUP 0.97 >> 37 4.686 8.590 125.747 4 U 2.655E+05 0.000E+00 a 0 0 0 0 >> 45 0.861 6.756 111.588 4 U 7.241E+04 0.000E+00 a 0 0 0 0 #QU 0.006 >> 47 7.434 6.749 111.596 4 U 6.883E+04 0.000E+00 a 0 0 0 0 >> 48 7.269 6.754 111.623 4 U 6.142E+04 0.000E+00 a 0 0 0 0 >> 50 6.741 7.390 111.613 3 U 7.355E+04 0.000E+00 a 0 4162 4160 4161 #QU 0.994 #SUP 0.99 >> 54 4.800 6.856 113.593 3 U 2.020E+05 0.000E+00 a 0 3630 4038 4037 #QU 0.592 #SUP 0.59 >> 55 4.796 8.110 113.590 3 U 1.045E+05 0.000E+00 a 0 3630 4036 4037 #QU 0.701 #SUP 0.70 >> 56 8.971 9.250 129.070 3 U 5.700E+04 0.000E+00 a 0 867 4050 4051 #QU 0.949 #SUP 0.95 >> 57 8.961 9.012 121.129 9 U 1.082E+05 0.000E+00 a 0 867 4079 4080 >> 58 4.741 8.590 125.888 9 U 2.277E+05 0.000E+00 a 0 3143 4076 4077 >> 64 4.283 8.148 119.322 9 U 4.705E+04 0.000E+00 a 0 3354 4044 4045 >>; >> >> 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 . . 11 ppm . . . 4.7 . . 34261 11 >> 2 . . N 15 N . folded 26 ppm . . . 119 . . 34261 11 >> 3 . . H 1 HN . . 13.6 ppm . . . 4.7 . . 34261 11 >> >> stop_ >> >>save_ >> ; save_