data_20110 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of PV1-VPgpU ; _BMRB_accession_number 20110 _BMRB_flat_file_name bmr20110.str _Entry_type new _Submission_date 2009-12-09 _Accession_date 2009-12-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR solution structure of the uridylylated form of the viral protein linked to the genome of poliovirus 1 (PV1-VPgpU)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schein Catherine H. . 2 Oezguen Numan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 structure_coordinate_set 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 140 "15N chemical shifts" 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-22 update BMRB 'PDBj annotated the coordinate file' 2010-08-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR solution structure of poliovirus uridylyated peptide linked to the genome (VPgpU)' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20441784 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schein Catherine H. . 2 Oezguen Numan . . 3 Noort Gerbrand J. . 4 Filippov Dmitri V. . 5 Paul Aniko . . 6 Kumar Eric . . 7 Braun Werner . . stop_ _Journal_abbreviation Peptides _Journal_volume 31 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1441 _Page_last 1448 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name VPgpU _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label VPgpU $VPgpU stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'RNA Polymerease' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_VPgpU _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VPgpU _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Primes poliovirus RNA polymerase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; GAXTGLPNKKPNVPTIRTAK VQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 TYU 4 THR 5 GLY 6 LEU 7 PRO 8 ASN 9 LYS 10 LYS 11 PRO 12 ASN 13 VAL 14 PRO 15 THR 16 ILE 17 ARG 18 THR 19 ALA 20 LYS 21 VAL 22 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_TYU _Saveframe_category polymer_residue _Mol_type 'RNA linking' _Name_common TETRAHYDROURIDINE _BMRB_code . _PDB_code TYU _Standard_residue_derivative . _Molecular_mass 248.233 _Mol_paramagnetic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:33:49 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C1' C1' C . 0 . ? N1 N1 N . 0 . ? C6 C6 C . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? H5' H5' H . 0 . ? H5'1 H5'1 H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H1' H1' H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HN3 HN3 H . 0 . ? H4 H4 H . 0 . ? HO4 HO4 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H2' H2' H . 0 . ? H1 H1 H . 0 . ? H3' H3' H . 0 . ? H2 H2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O5' C5' ? ? SING O5' H5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C1' N1 ? ? SING C1' C2' ? ? SING C1' H1' ? ? SING N1 C6 ? ? SING N1 C2 ? ? SING C6 C5 ? ? SING C6 H61 ? ? SING C6 H62 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? SING C4 O4 ? ? SING C4 C5 ? ? SING C4 H4 ? ? SING O4 HO4 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING O2' H1 ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING O3' H2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _Organism_acronym _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $VPgpU 'Human enterovirus C' 'Human enterovirus C' 138950 . Viruses . . 'Human enterovirus C' 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 $VPgpU 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'The uridylylated peptide sample (3.7 mg)was dissolved in 0.6 ml 10 mM sodium phosphate buffer pH 7.5; 0.06 ml of D20 was added. For experiments in D2O (NOESY and natural abundance 1H-13C HSQC), the sample was lyophilized and re-dissolved in the original volume of 100% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VPgpU 2.3 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Used for chemical shift assignment' save_ save_NOAH _Saveframe_category software _Name NOAH _Version . loop_ _Vendor _Address _Electronic_address 'Werner Braun group' 'University of Texas Medical Branch, Galveston' webraun@utmb.edu stop_ loop_ _Task 'peak picking' stop_ _Details 'Used for peak assignment consistency analysis (in suite with DIAMOD)' save_ save_DIAMOD _Saveframe_category software _Name DIAMOD _Version . loop_ _Vendor _Address _Electronic_address 'Werner Braun group' 'University of Texas Medical Branch, Galveston' webraun@utmb.edu stop_ loop_ _Task 'structure solution' stop_ _Details 'Used for simultaneous peak assignment and structure calculation (in suite with NOAH) using distance geometry' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pH 7.5 . pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'All 15N and 13C shifts are from natural abundance spectra and were referenced to the water resonance line (indirect referencing)' 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 H 1 protons ppm 4.964 internal direct . . . 1.0 water C 13 protons ppm 4.964 external indirect . . . 0.251449530 water N 15 protons ppm 4.78 external indirect . . . 0.101329118 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name VPgpU _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 2 2 ALA H H 8.350 0.02 1 2 2 2 ALA HA H 3.967 0.02 1 3 2 2 ALA HB H 1.143 0.02 1 4 3 3 TYU H1' H 5.912 0.02 1 5 3 3 TYU H2' H 4.291 0.02 1 6 3 3 TYU H3' H 4.279 0.02 1 7 3 3 TYU H4' H 4.269 0.02 1 8 3 3 TYU H5 H 5.610 0.02 1 9 3 3 TYU H5' H 3.634 0.02 1 10 3 3 TYU H5'' H 3.624 0.02 1 11 3 3 TYU H6 H 7.669 0.02 1 12 3 3 TYU HA H 4.652 0.02 1 13 3 3 TYU HB2 H 3.066 0.02 1 14 3 3 TYU HB3 H 2.972 0.02 1 15 3 3 TYU HD1 H 7.139 0.02 1 16 3 3 TYU HD2 H 7.134 0.02 1 17 3 3 TYU HE1 H 7.064 0.02 1 18 3 3 TYU HE2 H 7.014 0.02 1 19 3 3 TYU HN H 8.533 0.02 1 20 3 3 TYU HO2' H 6.680 0.02 1 21 4 4 THR H H 8.214 0.02 1 22 4 4 THR HA H 4.246 0.02 1 23 4 4 THR HB H 4.150 0.02 1 24 4 4 THR HG2 H 1.153 0.02 1 25 5 5 GLY H H 8.030 0.02 1 26 5 5 GLY HA2 H 3.881 0.02 1 27 6 6 LEU H H 8.224 0.02 1 28 6 6 LEU HA H 4.594 0.02 1 29 6 6 LEU HB2 H 1.726 0.02 1 30 6 6 LEU HB3 H 1.581 0.02 1 31 6 6 LEU HD1 H 0.912 0.02 1 32 6 6 LEU HD2 H 0.930 0.02 1 33 6 6 LEU HG H 1.521 0.02 1 34 7 7 PRO HA H 4.378 0.02 1 35 7 7 PRO HB2 H 2.244 0.02 1 36 7 7 PRO HB3 H 2.244 0.02 1 37 7 7 PRO HD2 H 3.829 0.02 1 38 7 7 PRO HD3 H 3.613 0.02 1 39 7 7 PRO HG2 H 1.984 0.02 1 40 8 8 ASN H H 8.565 0.02 1 41 8 8 ASN HA H 4.596 0.02 1 42 8 8 ASN HB2 H 2.748 0.02 1 43 8 8 ASN HB3 H 2.748 0.02 1 44 8 8 ASN HD21 H 7.681 0.02 1 45 8 8 ASN HD22 H 6.982 0.02 1 46 9 9 LYS H H 8.329 0.02 1 47 9 9 LYS HA H 4.337 0.02 1 48 9 9 LYS HB2 H 1.645 0.02 1 49 9 9 LYS HD2 H 1.696 0.02 1 50 9 9 LYS HD3 H 1.696 0.02 1 51 9 9 LYS HE2 H 2.953 0.02 1 52 9 9 LYS HE3 H 2.953 0.02 1 53 9 9 LYS HG2 H 1.353 0.02 1 54 9 9 LYS HG3 H 1.353 0.02 1 55 10 10 LYS H H 8.488 0.02 1 56 10 10 LYS HA H 4.544 0.02 1 57 10 10 LYS HB2 H 1.804 0.02 1 58 10 10 LYS HB3 H 1.804 0.02 1 59 10 10 LYS HD2 H 1.694 0.02 1 60 10 10 LYS HD3 H 1.694 0.02 1 61 10 10 LYS HE2 H 2.975 0.02 1 62 10 10 LYS HE3 H 2.975 0.02 1 63 10 10 LYS HG2 H 1.473 0.02 1 64 10 10 LYS HG3 H 1.473 0.02 1 65 11 11 PRO HA H 4.125 0.02 1 66 11 11 PRO HB2 H 2.261 0.02 1 67 11 11 PRO HB3 H 2.048 0.02 1 68 11 11 PRO HD2 H 3.791 0.02 1 69 11 11 PRO HD3 H 3.791 0.02 1 70 11 11 PRO HG2 H 1.903 0.02 1 71 11 11 PRO HG3 H 1.903 0.02 1 72 12 12 ASN H H 8.686 0.02 1 73 12 12 ASN HA H 4.624 0.02 1 74 12 12 ASN HB2 H 2.740 0.02 1 75 12 12 ASN HB3 H 2.694 0.02 1 76 12 12 ASN HD21 H 7.700 0.02 1 77 12 12 ASN HD22 H 6.992 0.02 1 78 13 13 VAL H H 8.212 0.02 1 79 13 13 VAL HA H 4.424 0.02 1 80 13 13 VAL HB H 2.057 0.02 1 81 13 13 VAL HG1 H 0.944 0.02 1 82 13 13 VAL HG2 H 0.893 0.02 1 83 14 14 PRO HA H 4.443 0.02 1 84 14 14 PRO HB2 H 2.281 0.02 1 85 14 14 PRO HB3 H 2.015 0.02 1 86 14 14 PRO HD2 H 3.835 0.02 1 87 14 14 PRO HD3 H 3.674 0.02 1 88 14 14 PRO HG2 H 1.958 0.02 1 89 14 14 PRO HG3 H 1.958 0.02 1 90 15 15 THR H H 8.431 0.02 1 91 15 15 THR HA H 4.238 0.02 1 92 15 15 THR HB H 4.095 0.02 1 93 15 15 THR HG2 H 1.185 0.02 1 94 16 16 ILE H H 8.347 0.02 1 95 16 16 ILE HA H 4.149 0.02 1 96 16 16 ILE HB H 1.816 0.02 1 97 16 16 ILE HD1 H 0.819 0.02 1 98 16 16 ILE HG12 H 1.156 0.02 1 99 16 16 ILE HG13 H 1.156 0.02 1 100 16 16 ILE HG2 H 0.864 0.02 1 101 17 17 ARG H H 8.627 0.02 1 102 17 17 ARG HA H 4.401 0.02 1 103 17 17 ARG HB2 H 1.824 0.02 1 104 17 17 ARG HB3 H 1.734 0.02 1 105 17 17 ARG HD2 H 3.168 0.02 1 106 17 17 ARG HD3 H 3.168 0.02 1 107 17 17 ARG HE H 6.896 0.02 1 108 17 17 ARG HG2 H 1.620 0.02 1 109 17 17 ARG HG3 H 1.569 0.02 1 110 17 17 ARG HH21 H 6.896 0.02 1 111 17 17 ARG HH22 H 6.896 0.02 1 112 18 18 THR H H 8.294 0.02 1 113 18 18 THR HA H 4.268 0.02 1 114 18 18 THR HB H 4.159 0.02 1 115 18 18 THR HG2 H 1.161 0.02 1 116 18 18 THR N N 116.578 0.02 1 117 19 19 ALA H H 8.553 0.02 1 118 19 19 ALA HA H 4.175 0.02 1 119 19 19 ALA HB H 1.216 0.02 1 120 20 20 LYS H H 8.429 0.02 1 121 20 20 LYS HA H 4.270 0.02 1 122 20 20 LYS HB2 H 1.829 0.02 1 123 20 20 LYS HB3 H 1.769 0.02 1 124 20 20 LYS HD2 H 1.722 0.02 1 125 20 20 LYS HD3 H 1.722 0.02 1 126 20 20 LYS HE2 H 2.955 0.02 1 127 20 20 LYS HE3 H 2.955 0.02 1 128 20 20 LYS HG2 H 1.410 0.02 1 129 20 20 LYS HG3 H 1.410 0.02 1 130 21 21 VAL H H 8.379 0.02 1 131 21 21 VAL HA H 4.075 0.02 1 132 21 21 VAL HB H 2.047 0.02 1 133 21 21 VAL HG1 H 0.924 0.02 1 134 22 22 GLN H H 8.135 0.02 1 135 22 22 GLN HA H 4.129 0.02 1 136 22 22 GLN HB2 H 2.059 0.02 1 137 22 22 GLN HB3 H 1.909 0.02 1 138 22 22 GLN HE21 H 7.633 0.02 1 139 22 22 GLN HE22 H 6.896 0.02 1 140 22 22 GLN HG2 H 2.265 0.02 1 141 22 22 GLN HG3 H 2.265 0.02 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 Proton H1 stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 20110 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 4 >> _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >> 1 9.702 3.541 5.500E+03 0.00E+00 0 0 0 >> 2 9.617 9.667 1.400E+03 0.00E+00 0 0 0 >> 3 9.140 3.518 8.160E+02 0.00E+00 0 0 0 >> 4 9.037 3.524 2.050E+04 0.00E+00 0 0 0 >> 5 8.991 1.143 1.490E+04 0.00E+00 0 0 0 >> 6 8.778 4.489 2.320E+04 0.00E+00 0 0 0 >> 7 8.776 1.143 8.170E+04 0.00E+00 0 0 0 >> 8 8.695 4.628 2.510E+04 0.00E+00 0 0 0 >> 9 8.695 1.862 2.150E+04 0.00E+00 0 0 0 >> 10 8.693 8.221 8.490E+03 0.00E+00 0 0 0 >> 11 8.693 4.953 3.950E+04 0.00E+00 0 0 0 >> 12 8.688 2.690 5.390E+04 0.00E+00 0 0 0 >> 13 8.688 2.244 3.040E+04 0.00E+00 0 0 0 >> 14 8.687 4.372 3.310E+05 0.00E+00 0 0 0 >> 15 8.684 2.730 5.080E+04 0.00E+00 0 0 0 >> 16 8.632 1.611 4.410E+04 0.00E+00 0 0 0 >> 17 8.630 1.149 1.870E+04 0.00E+00 0 0 0 >> 18 8.629 4.140 1.050E+06 0.00E+00 0 0 0 >> 19 8.629 1.812 2.050E+05 0.00E+00 0 0 0 >> 20 8.629 1.724 1.540E+05 0.00E+00 0 0 0 >> 21 8.628 3.160 2.400E+04 0.00E+00 0 0 0 >> 22 8.628 1.424 1.410E+04 0.00E+00 0 0 0 >> 23 8.628 0.819 3.990E+04 0.00E+00 0 0 0 >> 24 8.627 1.619 5.660E+04 0.00E+00 0 0 0 >> 25 8.626 4.955 1.080E+05 0.00E+00 0 0 0 >> 26 8.626 4.392 1.730E+05 0.00E+00 0 0 0 >> 27 8.625 0.856 1.410E+05 0.00E+00 0 0 0 >> 28 8.623 8.361 2.260E+04 0.00E+00 0 0 0 >> 29 8.622 1.572 4.280E+04 0.00E+00 0 0 0 >> 30 8.603 4.231 8.950E+04 0.00E+00 0 0 0 >> 31 8.572 4.512 2.460E+04 0.00E+00 0 0 0 >> 32 8.571 1.854 2.970E+04 0.00E+00 0 0 0 >> 33 8.570 2.486 2.410E+04 0.00E+00 0 0 0 >> 34 8.568 4.962 3.810E+04 0.00E+00 0 0 0 >> 35 8.568 2.730 6.110E+04 0.00E+00 0 0 0 >> 36 8.568 2.219 1.880E+04 0.00E+00 0 0 0 >> 37 8.567 4.588 1.190E+05 0.00E+00 0 0 0 >> 38 8.567 4.367 4.450E+05 0.00E+00 0 0 0 >> 39 8.565 4.263 1.620E+04 0.00E+00 0 0 0 >> 40 8.563 1.984 1.820E+04 0.00E+00 0 0 0 >> 41 8.562 2.771 3.910E+04 0.00E+00 0 0 0 >> 42 8.553 4.782 3.480E+04 0.00E+00 0 0 0 >> 43 8.540 7.130 1.980E+04 0.00E+00 0 0 0 >> 44 8.540 4.644 9.990E+04 0.00E+00 0 0 0 >> 45 8.535 1.254 3.620E+04 0.00E+00 0 0 0 >> 46 8.534 4.237 1.770E+05 0.00E+00 0 0 0 >> 47 8.534 3.052 8.270E+04 0.00E+00 0 0 0 >> 48 8.534 2.966 8.820E+04 0.00E+00 0 0 0 >> 49 8.493 4.587 3.430E+04 0.00E+00 0 0 0 >> 50 8.490 4.262 1.140E+06 0.00E+00 0 0 0 >> 51 8.490 3.817 3.510E+03 0.00E+00 0 0 0 >> 52 8.490 1.465 8.210E+04 0.00E+00 0 0 0 >> 53 8.489 4.536 2.360E+05 0.00E+00 0 0 0 >> 54 8.489 1.791 2.420E+05 0.00E+00 0 0 0 >> 55 8.489 1.689 3.570E+05 0.00E+00 0 0 0 >> 56 8.489 1.408 7.940E+04 0.00E+00 0 0 0 >> 57 8.488 3.598 2.910E+04 0.00E+00 0 0 0 >> 58 8.472 2.544 2.520E+04 0.00E+00 0 0 0 >> 59 8.469 4.490 3.540E+04 0.00E+00 0 0 0 >> 60 8.468 4.374 1.300E+05 0.00E+00 0 0 0 >> 61 8.467 2.625 2.890E+04 0.00E+00 0 0 0 >> 62 8.444 4.506 1.090E+04 0.00E+00 0 0 0 >> 63 8.440 8.148 2.370E+04 0.00E+00 0 0 0 >> 64 8.440 0.914 4.730E+04 0.00E+00 0 0 0 >> 65 8.439 4.644 5.010E+04 0.00E+00 0 0 0 >> 66 8.438 3.671 2.820E+04 0.00E+00 0 0 0 >> 67 8.437 3.825 2.360E+04 0.00E+00 0 0 0 >> 68 8.435 4.433 2.010E+06 0.00E+00 0 0 0 >> 69 8.435 4.087 4.810E+05 0.00E+00 0 0 0 >> 70 8.435 2.279 1.830E+05 0.00E+00 0 0 0 >> 71 8.434 4.228 3.580E+05 0.00E+00 0 0 0 >> 72 8.434 1.846 1.310E+05 0.00E+00 0 0 0 >> 73 8.434 1.176 4.160E+05 0.00E+00 0 0 0 >> 74 8.432 4.150 1.800E+05 0.00E+00 0 0 0 >> 75 8.432 1.939 2.920E+04 0.00E+00 0 0 0 >> 76 8.431 4.267 2.040E+06 0.00E+00 0 0 0 >> 77 8.431 1.343 6.830E+05 0.00E+00 0 0 0 >> 78 8.430 1.757 1.910E+05 0.00E+00 0 0 0 >> 79 8.430 1.717 2.270E+05 0.00E+00 0 0 0 >> 80 8.430 0.850 2.800E+04 0.00E+00 0 0 0 >> 81 8.429 4.955 4.560E+05 0.00E+00 0 0 0 >> 82 8.427 2.025 4.350E+04 0.00E+00 0 0 0 >> 83 8.396 5.906 5.890E+01 0.00E+00 0 0 0 >> 84 8.383 4.164 2.200E+05 0.00E+00 0 0 0 >> 85 8.382 4.263 2.010E+06 0.00E+00 0 0 0 >> 86 8.382 2.037 4.780E+05 0.00E+00 0 0 0 >> 87 8.382 1.720 9.140E+04 0.00E+00 0 0 0 >> 88 8.382 1.346 1.040E+05 0.00E+00 0 0 0 >> 89 8.382 0.917 5.500E+05 0.00E+00 0 0 0 >> 90 8.381 1.758 1.290E+05 0.00E+00 0 0 0 >> 91 8.380 4.066 3.540E+05 0.00E+00 0 0 0 >> 92 8.375 4.953 7.200E+04 0.00E+00 0 0 0 >> 93 8.365 2.680 1.320E+05 0.00E+00 0 0 0 >> 94 8.364 8.135 1.940E+04 0.00E+00 0 0 0 >> 95 8.354 2.284 2.320E+04 0.00E+00 0 0 0 >> 96 8.351 4.434 9.540E+04 0.00E+00 0 0 0 >> 97 8.350 4.229 2.880E+06 0.00E+00 0 0 0 >> 98 8.350 4.139 4.510E+05 0.00E+00 0 0 0 >> 99 8.350 4.088 4.370E+05 0.00E+00 0 0 0 >> 100 8.350 1.443 2.580E+05 0.00E+00 0 0 0 >> 101 8.350 1.174 4.850E+05 0.00E+00 0 0 0 >> 102 8.350 0.859 3.780E+05 0.00E+00 0 0 0 >> 103 8.349 1.807 7.550E+05 0.00E+00 0 0 0 >> 104 8.349 0.819 1.520E+05 0.00E+00 0 0 0 >> 105 8.344 4.957 8.350E+04 0.00E+00 0 0 0 >> 106 8.337 4.335 2.130E+04 0.00E+00 0 0 0 >> 107 8.334 4.262 1.150E+05 0.00E+00 0 0 0 >> 108 8.332 2.714 3.060E+04 0.00E+00 0 0 0 >> 109 8.331 1.686 9.140E+04 0.00E+00 0 0 0 >> 110 8.330 4.588 3.910E+05 0.00E+00 0 0 0 >> 111 8.330 2.779 1.930E+04 0.00E+00 0 0 0 >> 112 8.301 4.150 6.320E+04 0.00E+00 0 0 0 >> 113 8.299 4.480 1.070E+05 0.00E+00 0 0 0 >> 114 8.298 4.209 1.020E+04 0.00E+00 0 0 0 >> 115 8.296 1.174 8.240E+04 0.00E+00 0 0 0 >> 116 8.295 4.392 3.790E+05 0.00E+00 0 0 0 >> 117 8.289 4.953 3.090E+04 0.00E+00 0 0 0 >> 118 8.268 2.747 2.250E+04 0.00E+00 0 0 0 >> 119 8.236 7.632 1.760E+04 0.00E+00 0 0 0 >> 120 8.233 7.057 1.800E+04 0.00E+00 0 0 0 >> 121 8.232 2.615 1.440E+04 0.00E+00 0 0 0 >> 122 8.231 4.523 1.630E+05 0.00E+00 0 0 0 >> 123 8.225 3.871 2.730E+06 0.00E+00 0 0 0 >> 124 8.225 1.627 5.150E+05 0.00E+00 0 0 0 >> 125 8.225 1.578 8.200E+05 0.00E+00 0 0 0 >> 126 8.225 1.520 3.990E+05 0.00E+00 0 0 0 >> 127 8.224 3.613 1.000E+05 0.00E+00 0 0 0 >> 128 8.223 7.134 1.910E+04 0.00E+00 0 0 0 >> 129 8.222 4.235 1.340E+05 0.00E+00 0 0 0 >> 130 8.222 2.244 2.830E+04 0.00E+00 0 0 0 >> 131 8.221 3.829 1.470E+05 0.00E+00 0 0 0 >> 132 8.221 1.157 4.470E+04 0.00E+00 0 0 0 >> 133 8.219 4.128 6.120E+04 0.00E+00 0 0 0 >> 134 8.218 4.370 8.530E+04 0.00E+00 0 0 0 >> 135 8.217 4.926 1.120E+05 0.00E+00 0 0 0 >> 136 8.216 4.956 2.530E+05 0.00E+00 0 0 0 >> 137 8.216 4.415 4.650E+05 0.00E+00 0 0 0 >> 138 8.216 3.670 9.000E+04 0.00E+00 0 0 0 >> 139 8.216 3.063 2.460E+04 0.00E+00 0 0 0 >> 140 8.216 1.846 5.670E+04 0.00E+00 0 0 0 >> 141 8.216 0.885 9.300E+05 0.00E+00 0 0 0 >> 142 8.215 2.949 3.030E+04 0.00E+00 0 0 0 >> 143 8.215 0.935 3.180E+05 0.00E+00 0 0 0 >> 144 8.214 7.705 2.660E+04 0.00E+00 0 0 0 >> 145 8.214 4.617 2.680E+06 0.00E+00 0 0 0 >> 146 8.214 2.728 2.540E+05 0.00E+00 0 0 0 >> 147 8.214 2.690 1.930E+05 0.00E+00 0 0 0 >> 148 8.214 2.046 6.320E+05 0.00E+00 0 0 0 >> 149 8.145 1.859 1.690E+04 0.00E+00 0 0 0 >> 150 8.140 1.351 2.930E+04 0.00E+00 0 0 0 >> 151 8.139 3.966 2.170E+04 0.00E+00 0 0 0 >> 152 8.139 1.757 3.170E+04 0.00E+00 0 0 0 >> 153 8.138 4.118 4.540E+05 0.00E+00 0 0 0 >> 154 8.138 4.066 2.960E+06 0.00E+00 0 0 0 >> 155 8.138 2.039 3.310E+05 0.00E+00 0 0 0 >> 156 8.138 0.916 4.340E+05 0.00E+00 0 0 0 >> 157 8.137 4.274 2.740E+04 0.00E+00 0 0 0 >> 158 8.137 2.256 1.350E+05 0.00E+00 0 0 0 >> 159 8.137 1.899 2.750E+05 0.00E+00 0 0 0 >> 160 8.134 8.374 2.580E+05 0.00E+00 0 0 0 >> 161 8.064 4.242 1.720E+04 0.00E+00 0 0 0 >> 162 8.058 4.386 1.860E+05 0.00E+00 0 0 0 >> 163 8.058 2.674 5.980E+04 0.00E+00 0 0 0 >> 164 8.028 8.221 5.270E+04 0.00E+00 0 0 0 >> 165 8.028 7.139 1.800E+04 0.00E+00 0 0 0 >> 166 8.028 4.236 3.160E+05 0.00E+00 0 0 0 >> 167 8.028 3.871 4.750E+05 0.00E+00 0 0 0 >> 168 8.026 4.142 4.490E+04 0.00E+00 0 0 0 >> 169 8.026 1.141 3.920E+04 0.00E+00 0 0 0 >> 170 8.025 7.057 9.120E+03 0.00E+00 0 0 0 >> 171 8.025 4.954 1.200E+05 0.00E+00 0 0 0 >> 172 7.984 4.258 1.960E+04 0.00E+00 0 0 0 >> 173 7.980 1.360 4.220E+04 0.00E+00 0 0 0 >> 174 7.980 0.881 7.660E+03 0.00E+00 0 0 0 >> 175 7.979 4.320 7.530E+04 0.00E+00 0 0 0 >> 176 7.978 3.860 1.170E+05 0.00E+00 0 0 0 >> 177 7.977 4.485 2.200E+04 0.00E+00 0 0 0 >> 178 7.977 1.552 1.230E+05 0.00E+00 0 0 0 >> 179 7.869 4.808 2.300E+03 0.00E+00 0 0 0 >> 180 7.869 2.760 1.950E+04 0.00E+00 0 0 0 >> 181 7.869 1.978 2.550E+04 0.00E+00 0 0 0 >> 182 7.864 0.830 8.410E+04 0.00E+00 0 0 0 >> 183 7.862 4.563 1.980E+05 0.00E+00 0 0 0 >> 184 7.862 4.224 3.150E+04 0.00E+00 0 0 0 >> 185 7.841 1.151 1.210E+04 0.00E+00 0 0 0 >> 186 7.757 7.510 3.030E+04 0.00E+00 0 0 0 >> 187 7.706 8.216 1.440E+04 0.00E+00 0 0 0 >> 188 7.698 2.691 1.760E+05 0.00E+00 0 0 0 >> 189 7.695 4.955 2.370E+05 0.00E+00 0 0 0 >> 190 7.695 4.442 1.280E+04 0.00E+00 0 0 0 >> 191 7.685 4.588 5.700E+04 0.00E+00 0 0 0 >> 192 7.683 4.954 2.360E+05 0.00E+00 0 0 0 >> 193 7.682 2.721 2.430E+05 0.00E+00 0 0 0 >> 194 7.681 2.755 2.020E+05 0.00E+00 0 0 0 >> 195 7.680 6.985 3.440E+06 0.00E+00 0 0 0 >> 196 7.680 4.377 1.870E+04 0.00E+00 0 0 0 >> 197 7.643 2.763 4.080E+04 0.00E+00 0 0 0 >> 198 7.642 2.730 4.750E+04 0.00E+00 0 0 0 >> 199 7.639 4.477 2.750E+04 0.00E+00 0 0 0 >> 200 7.637 0.840 2.920E+04 0.00E+00 0 0 0 >> 201 7.636 5.592 1.080E+06 0.00E+00 0 0 0 >> 202 7.635 5.898 4.080E+05 0.00E+00 0 0 0 >> 203 7.635 4.256 1.850E+06 0.00E+00 0 0 0 >> 204 7.635 4.133 1.100E+05 0.00E+00 0 0 0 >> 205 7.635 3.870 2.530E+04 0.00E+00 0 0 0 >> 206 7.632 6.899 1.790E+06 0.00E+00 0 0 0 >> 207 7.631 4.955 1.370E+05 0.00E+00 0 0 0 >> 208 7.629 5.602 1.470E+06 0.00E+00 0 0 0 >> 209 7.629 0.886 1.280E+04 0.00E+00 0 0 0 >> 210 7.517 5.833 5.260E+04 0.00E+00 0 0 0 >> 211 7.514 4.551 4.810E+04 0.00E+00 0 0 0 >> 212 7.511 7.763 1.240E+04 0.00E+00 0 0 0 >> 213 7.508 5.597 8.710E+04 0.00E+00 0 0 0 >> 214 7.505 4.270 2.190E+04 0.00E+00 0 0 0 >> 215 7.501 4.495 5.040E+04 0.00E+00 0 0 0 >> 216 7.498 7.641 3.640E+05 0.00E+00 0 0 0 >> 217 7.496 5.772 3.330E+04 0.00E+00 0 0 0 >> 218 7.466 8.139 1.580E+04 0.00E+00 0 0 0 >> 219 7.386 9.569 1.450E+04 0.00E+00 0 0 0 >> 220 7.373 9.429 1.240E+04 0.00E+00 0 0 0 >> 221 7.255 7.057 3.280E+04 0.00E+00 0 0 0 >> 222 7.147 3.631 1.850E+04 0.00E+00 0 0 0 >> 223 7.143 2.757 1.960E+04 0.00E+00 0 0 0 >> 224 7.143 1.434 1.430E+04 0.00E+00 0 0 0 >> 225 7.141 4.644 1.320E+06 0.00E+00 0 0 0 >> 226 7.141 3.762 2.100E+04 0.00E+00 0 0 0 >> 227 7.141 3.054 1.460E+06 0.00E+00 0 0 0 >> 228 7.141 2.965 1.490E+06 0.00E+00 0 0 0 >> 229 7.141 0.911 1.080E+05 0.00E+00 0 0 0 >> 230 7.140 4.243 2.780E+05 0.00E+00 0 0 0 >> 231 7.140 4.133 7.940E+04 0.00E+00 0 0 0 >> 232 7.140 3.809 1.900E+04 0.00E+00 0 0 0 >> 233 7.140 3.722 2.820E+04 0.00E+00 0 0 0 >> 234 7.140 1.976 2.210E+04 0.00E+00 0 0 0 >> 235 7.140 1.633 3.800E+04 0.00E+00 0 11 100 >> 236 7.140 1.249 1.370E+05 0.00E+00 0 0 0 >> 237 7.139 5.605 1.070E+05 0.00E+00 0 0 0 >> 238 7.139 3.872 1.850E+05 0.00E+00 0 0 0 >> 239 7.138 1.566 2.940E+04 0.00E+00 0 11 101 >> 240 7.135 1.358 1.710E+04 0.00E+00 0 0 0 >> 241 7.135 1.122 2.790E+03 0.00E+00 0 0 0 >> 242 7.135 0.782 1.990E+04 0.00E+00 0 0 0 >> 243 7.134 4.360 3.200E+04 0.00E+00 0 0 0 >> 244 7.070 1.648 2.560E+04 0.00E+00 0 13 53 >> 245 7.070 1.358 6.260E+03 0.00E+00 0 13 55 >> 246 7.070 0.908 4.130E+04 0.00E+00 0 0 0 >> 247 7.067 4.644 2.940E+05 0.00E+00 0 0 0 >> 248 7.067 3.052 3.210E+05 0.00E+00 0 0 0 >> 249 7.067 2.964 3.100E+05 0.00E+00 0 0 0 >> 250 7.067 1.572 2.050E+04 0.00E+00 0 0 0 >> 251 7.065 4.250 6.700E+05 0.00E+00 0 0 0 >> 252 7.065 4.135 2.100E+05 0.00E+00 0 0 0 >> 253 7.065 1.249 1.070E+05 0.00E+00 0 0 0 >> 254 7.064 5.601 9.270E+04 0.00E+00 0 0 0 >> 255 7.064 3.871 4.570E+05 0.00E+00 0 0 0 >> 256 7.064 3.813 4.190E+04 0.00E+00 0 0 0 >> 257 7.063 3.769 3.330E+04 0.00E+00 0 0 0 >> 258 7.063 3.620 2.180E+04 0.00E+00 0 0 0 >> 259 7.062 1.437 1.260E+03 0.00E+00 0 0 0 >> 260 7.061 4.366 5.060E+04 0.00E+00 0 0 0 >> 261 7.061 4.328 2.420E+04 0.00E+00 0 13 52 >> 262 7.059 1.137 1.380E+04 0.00E+00 0 0 0 >> 263 7.056 1.985 2.730E+04 0.00E+00 0 0 0 >> 264 7.055 3.729 3.250E+04 0.00E+00 0 0 0 >> 265 6.996 4.604 2.050E+04 0.00E+00 0 0 0 >> 266 6.996 0.839 3.280E+04 0.00E+00 0 0 0 >> 267 6.993 4.436 3.770E+04 0.00E+00 0 0 0 >> 268 6.993 4.373 3.710E+04 0.00E+00 0 0 0 >> 269 6.992 0.900 5.020E+03 0.00E+00 0 0 0 >> 270 6.989 2.695 1.230E+05 0.00E+00 0 0 0 >> 271 6.987 4.954 2.850E+05 0.00E+00 0 0 0 >> 272 6.986 1.664 2.070E+04 0.00E+00 0 0 0 >> 273 6.985 2.723 1.610E+05 0.00E+00 0 0 0 >> 274 6.984 2.754 1.400E+05 0.00E+00 0 0 0 >> 275 6.984 1.832 1.880E+04 0.00E+00 0 0 0 >> 276 6.982 1.993 1.460E+04 0.00E+00 0 0 0 >> 277 6.955 7.161 3.740E+04 0.00E+00 0 0 0 >> 278 6.897 4.960 4.280E+04 0.00E+00 0 0 0 >> 279 6.488 4.968 4.550E+03 0.00E+00 0 0 0 >> 280 6.463 7.134 1.960E+04 0.00E+00 0 0 0 >> 281 6.392 3.526 4.500E+04 0.00E+00 0 0 0 >> 282 6.383 7.062 2.220E+04 0.00E+00 0 0 0 >> 283 6.005 5.790 1.720E+04 0.00E+00 0 0 0 >> 284 5.903 8.424 6.060E+04 0.00E+00 0 0 0 >> 285 5.894 4.262 -2.140E+05 0.00E+00 0 0 0 >> 286 5.887 9.746 1.810E+04 0.00E+00 0 0 0 >> 287 5.887 7.637 1.030E+05 0.00E+00 0 0 0 >> 288 5.824 7.514 1.980E+04 0.00E+00 0 0 0 >> 289 5.772 7.505 2.500E+04 0.00E+00 0 0 0 >> 290 5.622 7.623 9.840E+04 0.00E+00 0 0 0 >> 291 5.606 9.017 5.720E+04 0.00E+00 0 0 0 >> 292 5.605 4.254 3.560E+04 0.00E+00 0 0 0 >> 293 5.605 3.867 1.670E+04 0.00E+00 0 0 0 >> 294 5.600 7.148 1.310E+04 0.00E+00 0 0 0 >> 295 5.598 0.939 2.130E+04 0.00E+00 0 0 0 >> 296 5.597 7.514 1.940E+04 0.00E+00 0 0 0 >> 297 5.593 7.057 1.770E+04 0.00E+00 0 0 0 >> 298 4.641 3.056 8.150E+04 0.00E+00 0 0 0 >> 299 4.624 7.136 4.840E+04 0.00E+00 0 0 0 >> 300 4.624 2.966 7.160E+04 0.00E+00 0 0 0 >> 301 4.607 2.735 1.030E+05 0.00E+00 0 0 0 >> 302 4.607 2.677 9.060E+04 0.00E+00 0 0 0 >> 303 4.580 3.815 2.310E+05 0.00E+00 0 0 0 >> 304 4.580 3.618 1.950E+05 0.00E+00 0 0 0 >> 305 4.580 2.714 1.650E+05 0.00E+00 0 0 0 >> 306 4.580 1.517 1.210E+05 0.00E+00 0 0 0 >> 307 4.580 0.883 1.950E+05 0.00E+00 0 0 0 >> 308 4.575 1.580 9.220E+04 0.00E+00 0 0 0 >> 309 4.572 2.775 7.750E+04 0.00E+00 0 0 0 >> 310 4.534 3.609 4.050E+05 0.00E+00 0 0 0 >> 311 4.534 1.978 6.730E+04 0.00E+00 0 0 0 >> 312 4.531 1.795 1.230E+05 0.00E+00 0 0 0 >> 313 4.529 1.691 9.610E+04 0.00E+00 0 0 0 >> 314 4.524 3.801 3.310E+05 0.00E+00 0 0 0 >> 315 4.482 0.841 2.190E+04 0.00E+00 0 0 0 >> 316 4.435 1.848 2.040E+05 0.00E+00 0 0 0 >> 317 4.430 2.284 4.340E+05 0.00E+00 0 0 0 >> 318 4.425 1.954 1.050E+05 0.00E+00 0 0 0 >> 319 4.417 2.050 2.740E+05 0.00E+00 0 0 0 >> 320 4.416 3.669 7.140E+05 0.00E+00 0 0 0 >> 321 4.414 0.887 3.490E+05 0.00E+00 0 0 0 >> 322 4.413 3.829 8.100E+05 0.00E+00 0 0 0 >> 323 4.409 0.937 3.770E+05 0.00E+00 0 0 0 >> 324 4.394 1.173 6.830E+04 0.00E+00 0 0 0 >> 325 4.391 1.821 2.260E+05 0.00E+00 0 0 0 >> 326 4.390 3.170 3.230E+04 0.00E+00 0 0 0 >> 327 4.390 1.564 1.050E+05 0.00E+00 0 0 0 >> 328 4.389 1.622 8.860E+04 0.00E+00 0 0 0 >> 329 4.388 1.715 1.370E+05 0.00E+00 0 0 0 >> 330 4.385 2.680 5.190E+04 0.00E+00 0 0 0 >> 331 4.371 3.609 1.020E+05 0.00E+00 0 0 0 >> 332 4.370 1.981 2.870E+05 0.00E+00 0 0 0 >> 333 4.369 1.856 4.200E+05 0.00E+00 0 0 0 >> 334 4.365 2.249 7.260E+05 0.00E+00 0 0 0 >> 335 4.362 3.806 6.820E+04 0.00E+00 0 0 0 >> 336 4.323 4.488 6.810E+04 0.00E+00 0 0 0 >> 337 4.320 0.841 5.170E+04 0.00E+00 0 0 0 >> 338 4.267 1.346 9.600E+05 0.00E+00 0 0 0 >> 339 4.266 0.822 3.250E+04 0.00E+00 0 0 0 >> 340 4.265 1.705 2.960E+05 0.00E+00 0 0 0 >> 341 4.263 1.779 4.270E+05 0.00E+00 0 0 0 >> 342 4.262 1.181 5.140E+05 0.00E+00 0 0 0 >> 343 4.260 4.474 1.200E+05 0.00E+00 0 0 0 >> 344 4.260 1.394 1.850E+05 0.00E+00 0 0 0 >> 345 4.259 7.071 1.550E+05 0.00E+00 0 0 0 >> 346 4.259 0.917 7.030E+04 0.00E+00 0 0 0 >> 347 4.258 5.894 2.950E+05 0.00E+00 0 0 0 >> 348 4.258 4.149 1.880E+06 0.00E+00 0 0 0 >> 349 4.257 1.630 1.480E+05 0.00E+00 0 0 0 >> 350 4.257 0.856 4.470E+04 0.00E+00 0 0 0 >> 351 4.251 5.601 2.770E+04 0.00E+00 0 0 0 >> 352 4.250 0.894 1.260E+04 0.00E+00 0 0 0 >> 353 4.249 4.131 2.900E+06 0.00E+00 0 0 0 >> 354 4.239 1.250 1.090E+05 0.00E+00 0 0 0 >> 355 4.238 1.147 8.590E+05 0.00E+00 0 0 0 >> 356 4.237 7.155 2.620E+04 0.00E+00 0 0 0 >> 357 4.237 5.903 6.230E+04 0.00E+00 0 0 0 >> 358 4.235 3.879 8.180E+04 0.00E+00 0 0 0 >> 359 4.231 1.176 8.290E+05 0.00E+00 0 0 0 >> 360 4.226 0.937 3.740E+04 0.00E+00 0 0 0 >> 361 4.221 0.860 4.580E+04 0.00E+00 0 0 0 >> 362 4.221 0.822 4.390E+04 0.00E+00 0 0 0 >> 363 4.214 4.790 1.230E+05 0.00E+00 0 0 0 >> 364 4.207 0.829 3.900E+04 0.00E+00 0 0 0 >> 365 4.147 1.173 1.430E+06 0.00E+00 0 0 0 >> 366 4.142 1.343 6.140E+04 0.00E+00 0 0 0 >> 367 4.140 4.264 1.360E+06 0.00E+00 0 0 0 >> 368 4.140 1.723 5.930E+04 0.00E+00 0 0 0 >> 369 4.138 1.447 1.990E+05 0.00E+00 0 0 0 >> 370 4.137 1.811 5.360E+05 0.00E+00 0 0 0 >> 371 4.137 1.142 1.510E+06 0.00E+00 0 0 0 >> 372 4.137 0.858 8.760E+05 0.00E+00 0 0 0 >> 373 4.137 0.816 3.170E+05 0.00E+00 0 0 0 >> 374 4.136 1.622 6.190E+04 0.00E+00 0 0 0 >> 375 4.133 7.142 1.910E+04 0.00E+00 0 0 0 >> 376 4.132 0.911 4.640E+04 0.00E+00 0 0 0 >> 377 4.130 7.061 4.890E+04 0.00E+00 0 0 0 >> 378 4.119 1.898 1.900E+05 0.00E+00 0 0 0 >> 379 4.111 2.037 9.830E+04 0.00E+00 0 0 0 >> 380 4.088 0.860 5.860E+04 0.00E+00 0 0 0 >> 381 4.086 4.442 4.600E+04 0.00E+00 0 0 0 >> 382 4.086 4.223 8.110E+05 0.00E+00 0 0 0 >> 383 4.086 1.171 1.650E+06 0.00E+00 0 0 0 >> 384 4.072 1.288 7.980E+04 0.00E+00 0 0 0 >> 385 4.065 0.917 6.920E+05 0.00E+00 0 0 0 >> 386 4.063 2.034 3.030E+05 0.00E+00 0 0 0 >> 387 3.878 4.580 8.140E+04 0.00E+00 0 0 0 >> 388 3.875 7.067 2.220E+05 0.00E+00 0 0 0 >> 389 3.870 1.638 9.120E+04 0.00E+00 0 0 0 >> 390 3.870 1.569 1.040E+05 0.00E+00 0 0 0 >> 391 3.868 7.148 3.120E+04 0.00E+00 0 0 0 >> 392 3.866 1.152 6.400E+04 0.00E+00 0 0 0 >> 393 3.836 1.957 7.170E+05 0.00E+00 0 0 0 >> 394 3.830 2.281 2.070E+05 0.00E+00 0 0 0 >> 395 3.829 3.687 2.190E+06 0.00E+00 0 0 0 >> 396 3.828 0.937 3.230E+05 0.00E+00 0 0 0 >> 397 3.827 4.419 1.610E+06 0.00E+00 0 0 0 >> 398 3.826 2.010 7.920E+05 0.00E+00 0 0 0 >> 399 3.821 0.884 3.100E+05 0.00E+00 0 0 0 >> 400 3.817 1.843 2.900E+05 0.00E+00 0 0 0 >> 401 3.813 4.589 1.470E+06 0.00E+00 0 0 0 >> 402 3.812 1.574 1.060E+05 0.00E+00 0 0 0 >> 403 3.812 1.519 2.230E+05 0.00E+00 0 0 0 >> 404 3.803 3.595 3.600E+06 0.00E+00 0 0 0 >> 405 3.800 2.241 2.540E+05 0.00E+00 0 0 0 >> 406 3.797 4.360 1.530E+05 0.00E+00 0 0 0 >> 407 3.792 1.803 2.140E+05 0.00E+00 0 0 0 >> 408 3.791 1.412 6.570E+04 0.00E+00 0 0 0 >> 409 3.790 1.686 1.360E+05 0.00E+00 0 0 0 >> 410 3.788 1.983 1.590E+06 0.00E+00 0 0 0 >> 411 3.785 4.534 1.790E+06 0.00E+00 0 0 0 >> 412 3.729 1.253 1.150E+05 0.00E+00 0 0 0 >> 413 3.678 3.843 3.090E+06 0.00E+00 0 0 0 >> 414 3.670 2.284 1.480E+05 0.00E+00 0 0 0 >> 415 3.670 2.031 5.000E+05 0.00E+00 0 0 0 >> 416 3.669 4.419 1.740E+06 0.00E+00 0 0 0 >> 417 3.668 1.962 3.690E+05 0.00E+00 0 0 0 >> 418 3.667 0.890 1.720E+05 0.00E+00 0 0 0 >> 419 3.665 1.853 3.530E+05 0.00E+00 0 0 0 >> 420 3.662 0.939 4.970E+05 0.00E+00 0 0 0 >> 421 3.615 3.801 6.240E+06 0.00E+00 0 0 0 >> 422 3.613 0.912 1.480E+05 0.00E+00 0 0 0 >> 423 3.613 0.884 4.210E+05 0.00E+00 0 0 0 >> 424 3.612 1.423 1.080E+05 0.00E+00 0 0 0 >> 425 3.611 1.516 4.680E+05 0.00E+00 0 0 0 >> 426 3.610 1.633 8.900E+04 0.00E+00 0 0 0 >> 427 3.610 1.577 1.690E+05 0.00E+00 0 0 0 >> 428 3.609 4.374 2.970E+05 0.00E+00 0 0 0 >> 429 3.609 2.244 2.660E+05 0.00E+00 0 0 0 >> 430 3.609 1.981 2.210E+06 0.00E+00 0 0 0 >> 431 3.609 1.699 2.160E+05 0.00E+00 0 0 0 >> 432 3.608 4.593 1.360E+06 0.00E+00 0 0 0 >> 433 3.607 1.795 4.180E+05 0.00E+00 0 0 0 >> 434 3.606 4.539 1.980E+06 0.00E+00 0 0 0 >> 435 3.604 1.848 3.870E+05 0.00E+00 0 0 0 >> 436 3.588 3.417 4.890E+05 0.00E+00 0 0 0 >> 437 3.578 1.920 1.670E+05 0.00E+00 0 0 0 >> 438 3.560 1.779 8.440E+04 0.00E+00 0 0 0 >> 439 3.160 1.822 4.690E+05 0.00E+00 0 0 0 >> 440 3.160 1.726 4.490E+05 0.00E+00 0 0 0 >> 441 3.160 1.176 1.240E+05 0.00E+00 0 0 0 >> 442 3.159 4.397 2.260E+05 0.00E+00 0 0 0 >> 443 3.158 1.562 6.320E+05 0.00E+00 0 0 0 >> 444 3.158 0.928 4.330E+04 0.00E+00 0 0 0 >> 445 3.158 0.891 2.030E+04 0.00E+00 0 0 0 >> 446 3.157 1.623 5.840E+05 0.00E+00 0 0 0 >> 447 3.154 0.851 4.020E+04 0.00E+00 0 0 0 >> 448 3.064 2.959 2.710E+06 0.00E+00 0 0 0 >> 449 3.063 5.601 2.130E+04 0.00E+00 0 0 0 >> 450 3.060 7.139 1.180E+06 0.00E+00 0 0 0 >> 451 3.060 0.909 3.180E+04 0.00E+00 0 0 0 >> 452 3.056 4.653 7.070E+05 0.00E+00 0 0 0 >> 453 3.052 7.067 1.670E+05 0.00E+00 0 0 0 >> 454 2.977 1.669 6.680E+05 0.00E+00 0 0 0 >> 455 2.976 1.025 3.240E+04 0.00E+00 0 0 0 >> 456 2.971 7.067 1.590E+05 0.00E+00 0 0 0 >> 457 2.968 1.466 1.810E+05 0.00E+00 0 0 0 >> 458 2.968 1.415 2.290E+05 0.00E+00 0 0 0 >> 459 2.964 7.142 1.190E+06 0.00E+00 0 0 0 >> 460 2.962 1.632 1.460E+06 0.00E+00 0 0 0 >> 461 2.962 0.914 7.260E+04 0.00E+00 0 0 0 >> 462 2.959 4.658 4.880E+05 0.00E+00 0 0 0 >> 463 2.957 0.883 6.990E+04 0.00E+00 0 0 0 >> 464 2.953 5.601 7.630E+03 0.00E+00 0 0 0 >> 465 2.952 3.050 2.720E+06 0.00E+00 0 0 0 >> 466 2.948 1.352 2.430E+05 0.00E+00 0 0 0 >> 467 2.947 1.390 2.680E+05 0.00E+00 0 0 0 >> 468 2.947 1.004 4.050E+04 0.00E+00 0 0 0 >> 469 2.931 5.897 1.970E+04 0.00E+00 0 0 0 >> 470 2.857 3.527 9.330E+05 0.00E+00 0 0 0 >> 471 2.753 6.983 1.370E+05 0.00E+00 0 0 0 >> 472 2.743 4.603 5.440E+05 0.00E+00 0 0 0 >> 473 2.732 0.937 2.590E+04 0.00E+00 0 0 0 >> 474 2.728 0.887 8.000E+04 0.00E+00 0 0 0 >> 475 2.717 6.986 1.510E+05 0.00E+00 0 0 0 >> 476 2.686 0.887 5.190E+04 0.00E+00 0 0 0 >> 477 2.685 0.935 2.810E+04 0.00E+00 0 0 0 >> 478 2.339 1.921 8.200E+04 0.00E+00 0 0 0 >> 479 2.336 2.098 5.770E+05 0.00E+00 0 0 0 >> 480 2.281 6.999 1.170E+04 0.00E+00 0 0 0 >> 481 2.277 1.146 2.710E+05 0.00E+00 0 0 0 >> 482 2.269 1.978 1.090E+06 0.00E+00 0 0 0 >> 483 2.253 1.846 5.060E+06 0.00E+00 0 0 0 >> 484 2.252 0.886 9.750E+04 0.00E+00 0 0 0 >> 485 2.249 1.677 8.430E+04 0.00E+00 0 0 0 >> 486 2.098 1.776 9.460E+04 0.00E+00 0 0 0 >> 487 2.097 2.337 5.720E+05 0.00E+00 0 0 0 >> 488 2.093 5.775 1.460E+04 0.00E+00 0 0 0 >> 489 2.053 1.892 1.180E+06 0.00E+00 0 0 0 >> 490 2.041 0.932 2.480E+06 0.00E+00 0 0 0 >> 491 2.041 0.887 1.760E+06 0.00E+00 0 0 0 >> 492 2.001 2.284 3.880E+05 0.00E+00 0 0 0 >> 493 1.984 1.514 1.150E+05 0.00E+00 0 0 0 >> 494 1.982 7.064 1.960E+04 0.00E+00 0 0 0 >> 495 1.981 1.464 6.990E+04 0.00E+00 0 0 0 >> 496 1.980 1.665 1.330E+05 0.00E+00 0 0 0 >> 497 1.979 7.142 1.660E+04 0.00E+00 0 0 0 >> 498 1.979 1.588 7.280E+04 0.00E+00 0 0 0 >> 499 1.979 1.398 6.500E+04 0.00E+00 0 0 0 >> 500 1.978 1.718 7.730E+04 0.00E+00 0 0 0 >> 501 1.977 2.240 1.710E+06 0.00E+00 0 0 0 >> 502 1.977 1.858 2.880E+06 0.00E+00 0 0 0 >> 503 1.975 6.990 1.030E+04 0.00E+00 0 0 0 >> 504 1.968 2.125 5.160E+04 0.00E+00 0 0 0 >> 505 1.966 0.874 1.600E+05 0.00E+00 0 0 0 >> 506 1.962 0.830 1.660E+05 0.00E+00 0 0 0 >> 507 1.949 2.282 6.110E+05 0.00E+00 0 0 0 >> 508 1.917 1.781 7.370E+05 0.00E+00 0 0 0 >> 509 1.916 2.337 8.950E+04 0.00E+00 0 0 0 >> 510 1.914 2.097 1.350E+05 0.00E+00 0 0 0 >> 511 1.899 2.047 3.740E+05 0.00E+00 0 0 0 >> 512 1.849 1.986 3.050E+06 0.00E+00 0 0 0 >> 513 1.846 6.996 9.480E+03 0.00E+00 0 0 0 >> 514 1.844 0.936 7.170E+04 0.00E+00 0 0 0 >> 515 1.844 0.892 5.370E+04 0.00E+00 0 0 0 >> 516 1.843 2.152 8.510E+04 0.00E+00 0 0 0 >> 517 1.840 2.289 2.500E+06 0.00E+00 0 0 0 >> 518 1.840 2.226 2.820E+06 0.00E+00 0 0 0 >> 519 1.818 1.562 6.590E+05 0.00E+00 0 0 0 >> 520 1.813 1.450 7.820E+05 0.00E+00 0 0 0 >> 521 1.806 1.172 2.230E+05 0.00E+00 0 0 0 >> 522 1.805 0.860 2.920E+06 0.00E+00 0 0 0 >> 523 1.802 0.818 7.610E+05 0.00E+00 0 0 0 >> 524 1.777 1.919 5.770E+05 0.00E+00 0 0 0 >> 525 1.777 1.394 7.570E+05 0.00E+00 0 0 0 >> 526 1.773 2.095 1.190E+05 0.00E+00 0 0 0 >> 527 1.741 1.140 3.260E+05 0.00E+00 0 0 0 >> 528 1.726 1.562 6.300E+05 0.00E+00 0 0 0 >> 529 1.673 6.983 7.070E+03 0.00E+00 0 0 0 >> 530 1.666 1.460 6.750E+05 0.00E+00 0 0 0 >> 531 1.644 1.375 1.070E+06 0.00E+00 0 0 0 >> 532 1.639 7.074 3.130E+03 0.00E+00 0 0 0 >> 533 1.636 7.136 1.720E+04 0.00E+00 0 0 0 >> 534 1.630 1.739 3.470E+05 0.00E+00 0 0 0 >> 535 1.630 0.914 6.560E+05 0.00E+00 0 0 0 >> 536 1.624 0.891 5.720E+05 0.00E+00 0 0 0 >> 537 1.621 5.405 1.490E+04 0.00E+00 0 0 0 >> 538 1.621 1.820 3.870E+05 0.00E+00 0 0 0 >> 539 1.578 0.886 3.870E+05 0.00E+00 0 0 0 >> 540 1.575 0.910 5.930E+05 0.00E+00 0 0 0 >> 541 1.563 1.835 1.090E+05 0.00E+00 0 0 0 >> 542 1.561 1.729 5.130E+05 0.00E+00 0 0 0 >> 543 1.515 0.914 6.830E+05 0.00E+00 0 0 0 >> 544 1.514 0.886 6.760E+05 0.00E+00 0 0 0 >> 545 1.460 1.683 4.680E+05 0.00E+00 0 0 0 >> 546 1.449 1.157 3.010E+06 0.00E+00 0 0 0 >> 547 1.447 1.811 6.890E+05 0.00E+00 0 0 0 >> 548 1.447 0.857 9.770E+05 0.00E+00 0 0 0 >> 549 1.447 0.820 8.170E+05 0.00E+00 0 0 0 >> 550 1.423 1.247 1.020E+05 0.00E+00 0 0 0 >> 551 1.400 1.675 7.250E+05 0.00E+00 0 0 0 >> 552 1.397 1.769 7.570E+05 0.00E+00 0 0 0 >> 553 1.358 1.553 3.960E+05 0.00E+00 0 0 0 >> 554 1.344 1.634 8.070E+05 0.00E+00 0 0 0 >> 555 1.343 1.707 4.730E+05 0.00E+00 0 0 0 >> 556 1.094 1.255 2.520E+05 0.00E+00 0 0 0 >> 557 1.058 1.225 5.570E+05 0.00E+00 0 0 0 >> 558 0.938 2.049 2.270E+06 0.00E+00 0 0 0 >> 559 0.927 1.356 1.850E+05 0.00E+00 0 0 0 >> 560 0.925 1.247 1.930E+05 0.00E+00 0 0 0 >> 561 0.911 1.737 1.920E+05 0.00E+00 0 0 0 >> 562 0.909 1.063 2.600E+05 0.00E+00 0 0 0 >> 563 0.908 1.511 6.490E+05 0.00E+00 0 0 0 >> 564 0.898 1.636 8.100E+05 0.00E+00 0 0 0 >> 565 0.888 2.049 2.210E+06 0.00E+00 0 0 0 >> 566 0.882 1.980 2.840E+05 0.00E+00 0 0 0 >> 567 0.882 1.516 7.080E+05 0.00E+00 0 0 0 >> 568 0.878 1.033 1.780E+05 0.00E+00 0 0 0 >> 569 0.860 1.811 3.400E+06 0.00E+00 0 0 0 >> 570 0.859 1.442 1.120E+06 0.00E+00 0 0 0 >> 571 0.859 1.152 1.430E+06 0.00E+00 0 0 0 >> 572 0.850 1.006 1.620E+05 0.00E+00 0 0 0 >> 573 0.833 0.994 2.300E+05 0.00E+00 0 0 0 >> 574 0.830 1.963 1.440E+05 0.00E+00 0 0 0 >> 575 0.819 1.806 8.560E+05 0.00E+00 0 0 0 >> 576 0.813 1.442 1.290E+06 0.00E+00 0 0 0 >> 577 0.811 1.152 1.600E+06 0.00E+00 0 0 0 >> 578 0.810 0.972 1.030E+05 0.00E+00 0 0 0 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Sweep_width >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 2 Proton 1 H1 1 9002.9259 . . 20110 1 >> >> stop_ >> >>save_ >> ; save_ save_constraint_statistics _Saveframe_category constraint_statistics _Text_data_format . _Text_data . _NOE_interproton_distance_evaluation . _NOE_pseudoatom_corrections . _Details . save_