data_30483 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Three-Dimensional Structures for mastoparano-MO ; _BMRB_accession_number 30483 _BMRB_flat_file_name bmr30483.str _Entry_type original _Submission_date 2018-06-22 _Accession_date 2018-06-22 _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 Alves E. S.F. . 2 Rodrigues L. V. . 3 Liao L. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 93 "13C chemical shifts" 38 "15N chemical shifts" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-06-21 original BMRB . stop_ _Original_release_date 2018-08-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Three-Dimensional Structures for mastoparano-L ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Alves E. S.F. . 2 Rodrigues L. V. . 3 Liao L. M. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PHE-LEU-PRO-ILE-ILE-ILE-ASN-LEU-LYS-ALA-LEU-ALA-ALA-LEU-ALA-LYS-LYS-ILE-LEU _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2064.685 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; FLPIIINLKALAALAKKILX ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 LEU 3 PRO 4 ILE 5 ILE 6 ILE 7 ASN 8 LEU 9 LYS 10 ALA 11 LEU 12 ALA 13 ALA 14 LEU 15 ALA 16 LYS 17 LYS 18 ILE 19 LEU 20 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 . 32630 . . . . 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' . synthetic construct . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1 mM mastoparano-MO, 100 mM [U-98% 2H] SDS-D25, 5 % v/v [U-98% 2H] TMSP-d4, 90 % v/v H2O, 10 % v/v [U-99% 2H] D2O, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' SDS-D25 100 mM '[U-98% 2H]' TMSP-d4 5 '% v/v' '[U-98% 2H]' H2O 90 '% v/v' 'natural abundance' D2O 10 '% v/v' '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TMSP-d4 C 13 protons Hz 0 internal direct . . . 1.0 TMSP-d4 H 1 protons Hz 0 internal direct . . . . formamide N 15 nitrogen Hz 112.5 external indirect . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' '2D 1H-13C HMQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 PHE H H 7.8360 0.0000 1 2 1 1 PHE HA H 4.4050 0.0000 1 3 1 1 PHE HB2 H 3.1800 0.0000 1 4 1 1 PHE HB3 H 3.1970 0.0000 1 5 1 1 PHE HE1 H 7.3890 0.0000 1 6 1 1 PHE HE2 H 7.2920 0.0000 1 7 1 1 PHE CA C 56.9900 0.0000 1 8 1 1 PHE CB C 39.7620 0.0000 1 9 2 2 LEU H H 7.6930 0.0000 1 10 2 2 LEU HA H 4.4960 0.0000 1 11 2 2 LEU HB2 H 1.5520 0.0000 1 12 2 2 LEU HB3 H 1.6160 0.0000 1 13 2 2 LEU HG H 1.5560 0.0000 1 14 2 2 LEU HD2 H 0.8940 0.0000 1 15 2 2 LEU CA C 53.0920 0.0000 1 16 2 2 LEU CB C 41.8090 0.0000 1 17 2 2 LEU N N 123.7980 0.0000 1 18 3 3 PRO HA H 4.4870 0.0000 1 19 3 3 PRO HB2 H 2.2390 0.0000 1 20 3 3 PRO HG2 H 2.0610 0.0000 1 21 3 3 PRO HD2 H 3.6500 0.0000 1 22 3 3 PRO HD3 H 3.7650 0.0000 1 23 3 3 PRO CA C 64.2040 0.0000 1 24 4 4 ILE H H 7.9020 0.0000 1 25 4 4 ILE HA H 4.1290 0.0000 1 26 4 4 ILE HB H 1.9710 0.0000 1 27 4 4 ILE HG2 H 0.9200 0.0000 1 28 4 4 ILE HD1 H 0.8930 0.0000 1 29 4 4 ILE CA C 62.5000 0.0000 1 30 4 4 ILE CB C 38.5240 0.0000 1 31 4 4 ILE N N 120.2940 0.0000 1 32 5 5 ILE H H 7.8030 0.0000 1 33 5 5 ILE HA H 3.9390 0.0000 1 34 5 5 ILE HB H 2.0380 0.0000 1 35 5 5 ILE HG2 H 0.8650 0.0000 1 36 5 5 ILE HD1 H 0.8580 0.0000 1 37 5 5 ILE CA C 60.7000 0.0000 1 38 5 5 ILE CB C 35.7650 0.0000 1 39 5 5 ILE N N 121.0310 0.0000 1 40 6 6 ILE H H 7.7330 0.0000 1 41 6 6 ILE HA H 3.8890 0.0000 1 42 6 6 ILE HB H 1.9210 0.0000 1 43 6 6 ILE HG12 H 1.2470 0.0000 1 44 6 6 ILE HG13 H 1.2740 0.0000 1 45 6 6 ILE HD1 H 0.8890 0.0000 1 46 6 6 ILE CA C 62.6400 0.0000 1 47 6 6 ILE CB C 39.2140 0.0000 1 48 6 6 ILE N N 120.4330 0.0000 1 49 7 7 ASN H H 7.8280 0.0000 1 50 7 7 ASN HA H 4.7400 0.0000 1 51 7 7 ASN HB2 H 2.8280 0.0000 1 52 7 7 ASN HD21 H 7.4860 0.0000 1 53 7 7 ASN HD22 H 6.9260 0.0000 2 54 7 7 ASN CB C 38.4000 0.0000 1 55 7 7 ASN N N 120.4000 0.0000 1 56 8 8 LEU H H 8.4040 0.0000 1 57 8 8 LEU HA H 4.0590 0.0000 1 58 8 8 LEU HB2 H 1.9160 0.0000 1 59 8 8 LEU HG H 1.4550 0.0000 1 60 8 8 LEU HD1 H 0.9080 0.0000 1 61 8 8 LEU HD2 H 0.8570 0.0000 1 62 8 8 LEU CA C 58.0980 0.0000 1 63 8 8 LEU CB C 41.9040 0.0000 1 64 8 8 LEU N N 121.0020 0.0000 1 65 9 9 LYS H H 8.2330 0.0000 1 66 9 9 LYS HA H 3.9270 0.0000 1 67 9 9 LYS HB2 H 1.8980 0.0000 1 68 9 9 LYS HG2 H 1.4040 0.0000 1 69 9 9 LYS HD2 H 1.6930 0.0000 1 70 9 9 LYS HE2 H 2.9570 0.0000 1 71 9 9 LYS CA C 58.6230 0.0000 1 72 9 9 LYS CB C 32.4150 0.0000 1 73 9 9 LYS CD C 29.4820 0.0000 1 74 9 9 LYS N N 118.3520 0.0000 1 75 10 10 ALA H H 7.7350 0.0000 1 76 10 10 ALA HA H 4.1900 0.0000 1 77 10 10 ALA HB H 1.5210 0.0000 1 78 10 10 ALA CA C 54.7720 0.0000 1 79 10 10 ALA CB C 18.2310 0.0000 1 80 10 10 ALA N N 122.4220 0.0000 1 81 11 11 LEU H H 7.9850 0.0000 1 82 11 11 LEU HA H 4.0890 0.0000 1 83 11 11 LEU HB2 H 1.8300 0.0000 1 84 11 11 LEU CA C 57.8660 0.0000 1 85 11 11 LEU CB C 42.4600 0.0000 1 86 11 11 LEU N N 119.9660 0.0000 1 87 12 12 ALA H H 8.3490 0.0000 1 88 12 12 ALA HA H 3.9210 0.0000 1 89 12 12 ALA HB H 1.4930 0.0000 1 90 12 12 ALA CA C 55.3480 0.0000 1 91 12 12 ALA CB C 18.0900 0.0000 1 92 12 12 ALA N N 121.4800 0.0000 1 93 13 13 ALA H H 7.7510 0.0000 1 94 13 13 ALA HA H 4.0370 0.0000 1 95 13 13 ALA HB H 1.5060 0.0000 1 96 13 13 ALA CA C 54.8610 0.0000 1 97 13 13 ALA CB C 18.1320 0.0000 1 98 13 13 ALA N N 122.4000 0.0000 1 99 14 14 LEU H H 7.7140 0.0000 1 100 14 14 LEU HA H 4.1180 0.0000 1 101 14 14 LEU HB2 H 1.8650 0.0000 1 102 14 14 LEU HD1 H 0.9720 0.0000 1 103 14 14 LEU HD2 H 0.8970 0.0000 1 104 14 14 LEU CA C 57.9130 0.0000 1 105 14 14 LEU CB C 41.9720 0.0000 1 106 14 14 LEU N N 120.0990 0.0000 1 107 15 15 ALA H H 8.4060 0.0000 1 108 15 15 ALA HA H 3.8940 0.0000 1 109 15 15 ALA HB H 1.4610 0.0000 1 110 15 15 ALA CA C 55.2230 0.0000 1 111 15 15 ALA CB C 18.0790 0.0000 1 112 15 15 ALA N N 122.5490 0.0000 1 113 16 16 LYS H H 7.9570 0.0000 1 114 16 16 LYS HA H 3.9100 0.0000 1 115 16 16 LYS HB2 H 1.9540 0.0000 1 116 16 16 LYS HD2 H 1.6980 0.0000 1 117 16 16 LYS HE2 H 2.9380 0.0000 1 118 16 16 LYS CA C 58.7240 0.0000 1 119 16 16 LYS CB C 32.0950 0.0000 1 120 16 16 LYS CD C 29.5030 0.0000 1 121 16 16 LYS N N 114.4540 0.0000 1 122 17 17 LYS H H 7.5410 0.0000 1 123 17 17 LYS HA H 4.1460 0.0000 1 124 17 17 LYS HB2 H 2.0080 0.0000 1 125 17 17 LYS HG2 H 1.4510 0.0000 1 126 17 17 LYS HD2 H 1.6970 0.0000 1 127 17 17 LYS HE2 H 2.9720 0.0000 1 128 17 17 LYS CA C 58.2120 0.0000 1 129 17 17 LYS CB C 33.0290 0.0000 1 130 17 17 LYS N N 117.1540 0.0000 1 131 18 18 ILE H H 7.6470 0.0000 1 132 18 18 ILE HA H 4.1500 0.0000 1 133 18 18 ILE HB H 1.8640 0.0000 1 134 18 18 ILE HG12 H 1.3550 0.0000 1 135 18 18 ILE HG13 H 1.5730 0.0000 1 136 18 18 ILE HG2 H 0.9400 0.0000 1 137 18 18 ILE HD1 H 0.8560 0.0000 1 138 18 18 ILE CA C 62.6760 0.0000 1 139 18 18 ILE N N 115.8310 0.0000 1 140 19 19 LEU HA H 4.3880 0.0000 1 141 19 19 LEU HB2 H 1.7870 0.0000 1 142 19 19 LEU HG H 1.6190 0.0000 1 143 19 19 LEU HD2 H 0.8940 0.0000 1 144 19 19 LEU CA C 53.7910 0.0000 1 145 19 19 LEU CB C 41.8650 0.0000 1 146 19 19 LEU CG C 26.9010 0.0000 1 147 19 19 LEU N N 121.3700 0.0000 1 148 20 20 NH2 HN1 H 7.8340 0.0000 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H TOCSY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 30483 >> _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 1 >> _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>label dataset sw sf >>1Hx 1Hy >>tocsy600.nv >>8012.82080078 8012.82080078 >>500.131988525 500.131988525 >>1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 1Hy.L 1Hy.P 1Hy.W 1Hy.B 1Hy.E 1Hy.J 1Hy.U vol int stat comment flag0 >>0 {15.H} 8.40274 0.03305 0.04604 ++ {0.0} {} {15.HA} 3.91532 0.03641 0.05977 ++ {0.0} {} 0.0 5.6261 0 {} 0 >>1 {12.H} 8.33553 0.03180 0.06239 ++ {0.0} {} {12.HA} 3.95106 0.04649 0.08509 ++ {0.0} {} 0.0 8.1054 0 {} 0 >>2 {13.H} 7.74658 0.04194 0.05662 ++ {0.0} {} {13.HA} 4.04678 0.06283 0.09330 ++ {0.0} {} 0.0 5.3123 0 {} 0 >>3 {10.H} 7.72863 0.03124 0.05143 ++ {0.0} {} {10.HA} 4.21205 0.05536 0.08677 ++ {0.0} {} 0.0 18.1150 0 {} 0 >>4 {8.H} 8.39566 0.02724 0.05046 ++ {0.0} {} {8.HA} 4.07397 0.05226 0.10337 ++ {0.0} {} 0.0 8.4971 0 {} 0 >>5 {16.H} 7.95341 0.02998 0.05157 ++ {0.0} {} {16.HA} 3.93185 0.04369 0.11033 ++ {0.0} {} 0.0 11.8997 0 {} 0 >>6 {17.H} 7.53960 0.03147 0.08579 ++ {0.0} {} {17.HA} 4.16890 0.05102 0.10486 ++ {0.0} {} 0.0 29.2738 0 {} 0 >>7 {2.H} 7.69517 0.03129 0.06142 ++ {0.0} {} {2.HA} 4.51346 0.05728 0.11489 ++ {0.0} {} 0.0 21.1124 0 {} 0 >>8 {1.H1} 7.83628 0.03482 0.07137 ++ {0.0} {} {1.HA} 4.41885 0.04418 0.10318 ++ {0.0} {} 0.0 20.1835 0 {} 0 >>9 {11.H} 7.95991 0.03438 0.06517 ++ {0.0} {} {11.HA} 4.12652 0.05801 0.08905 ++ {0.0} {} 0.0 2.9429 0 {} 0 >>10 {19.H} 7.83757 0.03482 0.06911 ++ {0.0} {} {19.HA} 4.40743 0.04418 0.11912 ++ {0.0} {} 0.0 20.1835 0 {} 0 >>11 {7.H} 7.82828 0.03017 0.04157 ++ {0.0} {} {7.HA} 4.74449 0.04440 0.09291 ++ {0.0} {} 0.0 5.3791 0 {} 0 >>12 {14.H} 7.70976 0.03124 0.07598 ++ {0.0} {} {14.HA} 4.14290 0.05536 0.12042 ++ {0.0} {} 0.0 18.1150 0 {} 0 >>13 {9.H} 8.23436 0.03094 0.06161 ++ {0.0} {} {9.HA} 3.93865 0.04047 0.08911 ++ {0.0} {} 0.0 10.0936 0 {} 0 >>14 {5.H} 7.79199 0.03674 0.06386 ++ {0.0} {} {5.HA} 3.91848 0.05907 0.11207 ++ {0.0} {} 0.0 10.1481 0 {} 0 >>15 {6.H} 7.72884 0.03088 0.06045 ++ {0.0} {} {6.HA} 3.91335 0.04565 0.10349 ++ {0.0} {} 0.0 10.9221 0 {} 0 >>16 {4.H} 7.88782 0.03623 0.07230 ++ {0.0} {} {4.HA} 4.14726 0.04530 0.11989 ++ {0.0} {} 0.0 12.7278 0 {} 0 >>17 {18.H} 7.64435 0.03792 0.07996 ++ {0.0} {} {18.HA} 4.17049 0.05476 0.11778 ++ {0.0} {} 0.0 29.6594 0 {} 0 >>18 {15.H} 8.40417 0.03015 0.05721 ++ {0.0} {} {15.HB1} 1.46974 0.03792 0.06626 ++ {0.0} {} 0.0 7.7956 0 {} 0 >>19 {12.H} 8.33550 0.03095 0.05769 ++ {0.0} {} {12.HB1} 1.50592 0.03993 0.08138 ++ {0.0} {} 0.0 10.1567 0 {} 0 >>20 {8.H} 8.39477 0.02414 0.00976 ++ {0.0} {} {8.HB2} 1.92256 0.07439 0.03300 ++ {0.0} {} 0.0 1.7232 0 {} 0 >>21 {7.H} 7.82751 0.03247 0.05350 ++ {0.0} {} {7.HB2} 2.82756 0.08477 0.11157 ++ {0.0} {} 0.0 6.6862 0 {} 0 >>22 {19.H} 7.83440 0.03490 0.07320 ++ {0.0} {} {19.HB2} 1.79532 0.06012 0.11902 ++ {0.0} {} 0.0 13.3358 0 {} 0 >>23 {19.H} 7.83411 0.03400 0.06168 ++ {0.0} {} {19.HG} 1.62584 0.05258 0.10687 ++ {0.0} {} 0.0 5.5523 0 {} 0 >>24 {19.H} 7.83090 0.02711 0.03250 ++ {0.0} {} {19.HD21} 0.89407 0.03510 0.03459 ++ {0.0} {} 0.0 1.9417 0 {} 0 >>25 {13.H} 7.75514 0.04553 0.07072 ++ {0.0} {} {13.HB2} 1.50035 0.05378 0.09183 ++ {0.0} {} 0.0 19.1414 0 {} 0 >>26 {10.H} 7.72298 0.04553 0.07596 ++ {0.0} {} {10.HB2} 1.53917 0.05378 0.12536 ++ {0.0} {} 0.0 19.1414 0 {} 0 >>27 {14.H} 7.71230 0.03330 0.04545 ++ {0.0} {} {14.HB2} 1.76945 0.06115 0.10283 ++ {0.0} {} 0.0 3.7151 0 {} 0 >>28 {14.H} 7.70474 0.04550 0.04143 ++ {0.0} {} {19.HD21} 0.89669 0.04779 0.06508 ++ {0.0} {} 0.0 4.4305 0 {} 0 >>29 {18.H} 7.64410 0.03538 0.06775 ++ {0.0} {} {18.HB} 1.91565 0.07210 0.11875 ++ {0.0} {} 0.0 7.6705 0 {} 0 >>30 {18.H} 7.64248 0.02817 0.01420 ++ {0.0} {} {18.HG13} 1.35468 0.07506 0.02036 ++ {0.0} {} 0.0 1.6263 0 {} 0 >>31 {18.H} 7.64942 0.01276 0.00437 ++ {0.0} {} {18.HG12} 1.57319 0.04323 0.01436 ++ {0.0} {} 0.0 1.5797 0 {} 0 >>32 {18.H} 7.64577 0.03569 0.02988 ++ {0.0} {} {18.HD11} 0.84991 0.04819 0.07404 ++ {0.0} {} 0.0 15.6718 0 {} 0 >>33 {18.H} 7.64577 0.03569 0.06550 ++ {0.0} {} {18.HG21} 0.94481 0.04819 0.10448 ++ {0.0} {} 0.0 15.6718 0 {} 0 >>34 {17.H} 7.55005 0.02885 0.03714 ++ {0.0} {} {17.HE2} 2.97065 0.05679 0.08541 ++ {0.0} {} 0.0 -2.5700 0 {} 0 >>35 {17.H} 7.53912 0.03471 0.06063 ++ {0.0} {} {17.HB2} 2.02082 0.05292 0.13254 ++ {0.0} {} 0.0 11.9893 0 {} 0 >>36 {17.H} 7.54173 0.03115 0.06135 ++ {0.0} {} {17.HD2} 1.69676 0.10853 0.13750 ++ {0.0} {} 0.0 6.4580 0 {} 0 >>37 {17.H} 7.53866 0.02977 0.02965 ++ {0.0} {} {17.HG2} 1.45929 0.10585 0.10541 ++ {0.0} {} 0.0 1.5660 0 {} 0 >>38 {9.H} 8.23325 0.03324 0.04029 ++ {0.0} {} {9.HB2} 1.90277 0.04988 0.08769 ++ {0.0} {} 0.0 2.9144 0 {} 0 >>39 {16.H} 7.95181 0.02115 0.01727 ++ {0.0} {} {16.HB2} 1.95339 0.06077 0.04600 ++ {0.0} {} 0.0 1.2679 0 {} 0 >>40 {16.H} 7.95050 0.03281 0.04023 ++ {0.0} {} {16.HD2} 1.69905 0.04140 0.07631 ++ {0.0} {} 0.0 2.9465 0 {} 0 >>41 {11.H} 7.95831 0.03208 0.04376 ++ {0.0} {} {11.HB2} 1.83771 0.06016 0.11089 ++ {0.0} {} 0.0 3.3795 0 {} 0 >>42 {4.H} 7.88616 0.02010 0.02872 ++ {0.0} {} {4.HB} 1.97518 0.07884 0.06659 ++ {0.0} {} 0.0 1.4092 0 {} 0 >>43 {5.H} 7.79030 0.03148 0.03787 ++ {0.0} {} {5.HB} 2.05144 0.05016 0.09905 ++ {0.0} {} 0.0 3.6067 0 {} 0 >>44 {5.H} 7.79184 0.04104 0.06016 ++ {0.0} {} {5.HG21} 0.88742 0.04010 0.05034 ++ {0.0} {} 0.0 6.4751 0 {} 0 >>45 {5.H} 7.79122 0.04104 0.04804 ++ {0.0} {} {5.HD11} 0.85759 0.04010 0.05523 ++ {0.0} {} 0.0 6.4751 0 {} 0 >>46 {6.H} 7.72494 0.03648 0.05764 ++ {0.0} {} {6.HB} 1.91225 0.07460 0.10455 ++ {0.0} {} 0.0 4.2800 0 {} 0 >>47 {2.H} 7.69694 0.02817 0.04054 ++ {0.0} {} {2.HB2} 1.61013 0.07506 0.16392 ++ {0.0} {} 0.0 1.6263 0 {} 0 >>48 {3.HD2} 3.76473 0.03342 0.00579 ++ {0.0} {} {3.HA} 4.51556 0.04559 0.00600 ++ {0.0} {} 0.0 1.5956 0 {} 0 >>49 {3.HD3} 3.65030 0.03079 0.01459 ++ {0.0} {} {3.HA} 4.51248 0.06596 0.02940 ++ {0.0} {} 0.0 1.9778 0 {} 0 >>50 {3.HB2} 2.23874 0.03964 0.08115 ++ {0.0} {} {3.HA} 4.50861 0.04159 0.09614 ++ {0.0} {} 0.0 12.2718 0 {} 0 >>51 {3.HG2} 2.06055 0.05471 0.10144 ++ {0.0} {} {3.HA} 4.50618 0.03981 0.09204 ++ {0.0} {} 0.0 14.2147 0 {} 0 >>52 {2.HB2} 1.61030 0.05915 0.07810 ++ {0.0} {} {2.HA} 4.51377 0.05564 0.11032 ++ {0.0} {} 0.0 9.5228 0 {} 0 >>53 {2.HG} 1.55620 0.03313 0.04733 ++ {0.0} {} {2.HA} 4.51453 0.05867 0.10937 ++ {0.0} {} 0.0 9.2224 0 {} 0 >>54 {2.HD21} 0.89442 0.02871 0.05287 ++ {0.0} {} {2.HA} 4.51351 0.05419 0.11660 ++ {0.0} {} 0.0 19.6107 0 {} 0 >>55 {1.HB2} 3.19213 0.03653 0.10364 ++ {0.0} {} {1.HA} 4.42043 0.05779 0.12303 ++ {0.0} {} 0.0 33.6429 0 {} 0 >>56 {19.HB2} 1.78571 0.05014 0.09007 ++ {0.0} {} {19.HA} 4.40126 0.04058 0.10059 ++ {0.0} {} 0.0 16.4082 0 {} 0 >>57 {19.HG} 1.61738 0.03444 0.07645 ++ {0.0} {} {19.HA} 4.40910 0.03804 0.06510 ++ {0.0} {} 0.0 6.8228 0 {} 0 >>58 {19.HD21} 0.89074 0.02763 0.05139 ++ {0.0} {} {19.HA} 4.40808 0.04012 0.10326 ++ {0.0} {} 0.0 18.6997 0 {} 0 >>59 {10.HB1} 1.53373 0.03009 0.05120 ++ {0.0} {} {10.HA} 4.20925 0.05707 0.11854 ++ {0.0} {} 0.0 97.1657 0 {} 0 >>60 {17.HE2} 2.97179 0.05362 0.07790 ++ {0.0} {} {17.HA} 4.17104 0.07272 0.11352 ++ {0.0} {} 0.0 6.9642 0 {} 0 >>61 {17.HB2} 2.00977 0.04758 0.10191 ++ {0.0} {} {17.HA} 4.16826 0.05062 0.11909 ++ {0.0} {} 0.0 22.8726 0 {} 0 >>62 {17.HD2} 1.69740 0.06331 0.06828 ++ {0.0} {} {17.HA} 4.17496 0.05148 0.09852 ++ {0.0} {} 0.0 15.2456 0 {} 0 >>63 {17.HG2} 1.44291 0.03313 0.05237 ++ {0.0} {} {17.HA} 4.17018 0.03301 0.09862 ++ {0.0} {} 0.0 10.4347 0 {} 0 >>64 {18.HG21} 0.93495 0.03752 0.04239 ++ {0.0} {} {18.HA} 4.16463 0.05534 0.11650 ++ {0.0} {} 0.0 57.9983 0 {} 0 >>65 {13.HB1} 1.49641 0.03051 0.06603 ++ {0.0} {} {13.HA} 4.05016 0.04207 0.10288 ++ {0.0} {} 0.0 134.5570 0 {} 0 >>66 {8.HB2} 1.92896 0.04953 0.07076 ++ {0.0} {} {8.HA} 4.07815 0.05623 0.09739 ++ {0.0} {} 0.0 6.1355 0 {} 0 >>67 {8.HD21} 0.85721 0.02711 0.03872 ++ {0.0} {} {8.HA} 4.07754 0.05189 0.12392 ++ {0.0} {} 0.0 11.9213 0 {} 0 >>68 {8.HD11} 0.90820 0.05975 0.04027 ++ {0.0} {} {8.HA} 4.13360 0.06893 0.09527 ++ {0.0} {} 0.0 53.7219 0 {} 0 >>69 {14.HB2} 1.86135 0.07530 0.07155 ++ {0.0} {} {14.HA} 4.14149 0.05944 0.09762 ++ {0.0} {} 0.0 11.3566 0 {} 0 >>70 {12.HB1} 1.49359 0.03133 0.06013 ++ {0.0} {} {12.HA} 3.95251 0.05174 0.10624 ++ {0.0} {} 0.0 134.9560 0 {} 0 >>71 {15.HB1} 1.45573 0.03266 0.05715 ++ {0.0} {} {15.HA} 3.92374 0.04541 0.12119 ++ {0.0} {} 0.0 127.0560 0 {} 0 >>72 {9.HE2} 2.95688 0.03770 0.08295 ++ {0.0} {} {9.HA} 3.95083 0.05047 0.11719 ++ {0.0} {} 0.0 7.8034 0 {} 0 >>73 {9.HD2} 1.67841 0.05847 0.10074 ++ {0.0} {} {9.HA} 3.93682 0.03973 0.10439 ++ {0.0} {} 0.0 25.1009 0 {} 0 >>74 {16.HE2} 2.93836 0.03770 0.08295 ++ {0.0} {} {16.HA} 3.93726 0.05047 0.11719 ++ {0.0} {} 0.0 7.8034 0 {} 0 >>75 {5.HB} 2.03629 0.05266 0.08151 ++ {0.0} {} {5.HA} 3.91799 0.05791 0.10963 ++ {0.0} {} 0.0 6.5026 0 {} 0 >>76 {6.HB} 1.90362 0.06933 0.09783 ++ {0.0} {} {6.HA} 3.92923 0.07065 0.14971 ++ {0.0} {} 0.0 18.7795 0 {} 0 >>77 {6.HG12} 1.27433 0.02711 0.03252 ++ {0.0} {} {6.HA} 3.91719 0.05735 0.05030 ++ {0.0} {} 0.0 2.3033 0 {} 0 >>78 {6.HG13} 1.24664 0.02711 0.03229 ++ {0.0} {} {6.HA} 3.92432 0.08178 0.07094 ++ {0.0} {} 0.0 2.4000 0 {} 0 >>79 {5.HG21} 0.84278 0.03504 0.03472 ++ {0.0} {} {5.HA} 3.88410 0.05157 0.06875 ++ {0.0} {} 0.0 79.7821 0 {} 0 >>80 {} 7.43348 0.03115 0.07157 ++ {0.0} {} {} 1.89735 0.10853 0.16775 ++ {0.0} {} 0.0 6.4580 0 {} 0 >>81 {4.H} 7.89251 0.01983 0.03776 ++ {0.0} {} {4.HG21} 0.92036 0.04765 0.03861 ++ {0.0} {} 0.0 2.5873 0 {} 0 >>82 {4.H} 7.89205 0.01983 0.03776 ++ {0.0} {} {4.HD11} 0.89341 0.04765 0.03861 ++ {0.0} {} 0.0 2.5873 0 {} 0 >>83 {} 1.90470 0.08734 0.10721 ++ {0.0} {} {} 4.16973 0.05077 0.10905 ++ {0.0} {} 0.0 12.9010 0 {} 0 >>84 {18.HB} 1.76022 0.08734 0.10212 ++ {0.0} {} {18.HA} 4.13858 0.05077 0.10686 ++ {0.0} {} 0.0 12.9010 0 {} 0 >>85 {6.HD11} 0.88101 0.03504 0.07222 ++ {0.0} {} {6.HA} 3.91661 0.05157 0.12347 ++ {0.0} {} 0.0 79.7821 0 {} 0 >>86 {8.H} 8.39086 0.03015 0.05118 ++ {0.0} {} {8.HG} 1.45483 0.03792 0.06386 ++ {0.0} {} 0.0 7.7956 0 {} 0 >>87 {9.HG2} 1.40351 0.03266 0.07031 ++ {0.0} {} {9.HA} 3.93980 0.04541 0.09636 ++ {0.0} {} 0.0 127.0560 0 {} 0 >>88 {14.HD11} 0.97249 0.02763 0.03446 ++ {0.0} {} {14.HA} 4.14263 0.04012 0.08648 ++ {0.0} {} 0.0 18.6997 0 {} 0 >>89 {6.H} 7.72808 0.04550 0.06454 ++ {0.0} {} {6.HD11} 0.89669 0.04779 0.08027 ++ {0.0} {} 0.0 4.4305 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 . . 8012.820 Hz . . . 4.692 . . 30483 1 >> 2 . . H 1 H . . 8002.124 Hz . . . 4.692 . . 30483 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _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 1 H H 2 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_2 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_2 >> _Spectral_peak_list.Entry_ID 30483 >> _Spectral_peak_list.ID 2 >> _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 2 >> _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>label dataset sw sf >>1Hx 1Hy >>noesy504.nv >>8012.82080078 8012.82080078 >>500.131988525 500.131988525 >>1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 1Hy.L 1Hy.P 1Hy.W 1Hy.B 1Hy.E 1Hy.J 1Hy.U vol int stat comment flag0 >>0 {15.HN} 8.40315 0.02699 0.07225 ++ {0.0} {} {14.HN} 7.74481 0.05488 0.11022 ++ {0.0} {} 80.3086242676 24.8763 0 {} 0 >>1 {14.HN} 7.70940 0.02616 0.06304 ++ {0.0} {} {15.HN} 8.43161 0.06908 0.15953 ++ {0.0} {} 79.1582946777 23.3858 0 {} 0 >>2 {16.HN} 7.95621 0.02834 0.06856 ++ {0.0} {} {15.HN} 8.44326 0.05164 0.10699 ++ {0.0} {} 67.4142608643 15.7923 0 {} 0 >>3 {15.HN} 8.40314 0.02834 0.06796 ++ {0.0} {} {16.HN} 7.98755 0.05164 0.10488 ++ {0.0} {} 49.6531524658 15.7923 0 {} 0 >>4 {17.HN} 7.53254 0.03201 0.06375 ++ {0.0} {} {16.HN} 7.98844 0.04207 0.09883 ++ {0.0} {} 39.2718315125 14.0144 0 {} 0 >>5 {16.HN} 7.95352 0.03201 0.06375 ++ {0.0} {} {17.HN} 7.56538 0.04207 0.09883 ++ {0.0} {} 28.324634552 14.0144 0 {} 0 >>6 {8.HN} 8.39876 0.02375 0.05519 ++ {0.0} {} {7.HN} 7.85554 0.07587 0.10824 ++ {0.0} {} 31.9501419067 19.0499 0 {} 0 >>7 {7.HN} 7.82590 0.02991 0.05311 ++ {0.0} {} {8.HN} 8.42835 0.06298 0.10739 ++ {0.0} {} 37.5684661865 11.8025 0 {} 0 >>8 {8.HN} 8.39146 0.02524 0.05257 ++ {0.0} {} {9.HN} 8.26474 0.05697 0.07027 ++ {0.0} {} 11.1545886993 114.4360 0 {} 0 >>9 {9.HN} 8.23532 0.03252 0.05147 ++ {0.0} {} {8.HN} 8.42803 0.10470 0.17211 ++ {0.0} {} 76.515083313 13.7614 0 {} 0 >>10 {9.HN} 8.23723 0.03851 0.05807 ++ {0.0} {} {10.HN} 7.75985 0.04970 0.10660 ++ {0.0} {} 44.3763618469 12.6271 0 {} 0 >>11 {10.HN} 7.72257 0.03135 0.05734 ++ {0.0} {} {9.HN} 8.26575 0.05442 0.10326 ++ {0.0} {} 52.8740501404 15.9122 0 {} 0 >>12 {11.HN} 7.95829 0.02699 0.11452 ++ {0.0} {} {10.HN} 7.75105 0.04672 0.08998 ++ {0.0} {} 50.6386756897 15.4272 0 {} 0 >>13 {10.HN} 7.72141 0.04692 0.08025 ++ {0.0} {} {11.HN} 7.98928 0.10740 0.14470 ++ {0.0} {} 252.107452393 28.8416 0 {} 0 >>14 {18.HN} 7.64146 0.02557 0.06328 ++ {0.0} {} {17.HN} 7.56049 0.09706 0.10561 ++ {0.0} {} 68.0318908691 16.9265 0 {} 0 >>15 {17.HN} 7.53919 0.03546 0.07981 ++ {0.0} {} {18.HN} 7.67936 0.06155 0.10839 ++ {0.0} {} 198.693939209 112.1690 0 {} 0 >>16 {19.HN} 7.84118 0.01992 0.02325 ++ {0.0} {} {18.HN} 7.67280 0.05079 0.05928 ++ {0.0} {} 29.9742298126 16.1085 0 {} 0 >>17 {18.HN} 7.64260 0.03146 0.05084 ++ {0.0} {} {19.HN} 7.86632 0.06790 0.10780 ++ {0.0} {} 111.891914368 26.4067 0 {} 0 >>18 {13.HN} 7.74244 0.02616 0.05142 ++ {0.0} {} {12.HN} 8.36352 0.06379 0.13566 ++ {0.0} {} 59.9379882812 23.3858 0 {} 0 >>19 {12.HN} 8.33595 0.02375 0.05739 ++ {0.0} {} {13.HN} 7.77206 0.07587 0.11382 ++ {0.0} {} 64.2016906738 19.0499 0 {} 0 >>20 {12.HN} 8.33457 0.02318 0.05728 ++ {0.0} {} {11.HN} 7.99432 0.05549 0.12206 ++ {0.0} {} 51.4829864502 16.7657 0 {} 0 >>21 {11.HN} 7.95915 0.03165 0.05295 ++ {0.0} {} {12.HN} 8.36317 0.09689 0.17477 ++ {0.0} {} 99.3038024902 20.0776 0 {} 0 >>22 {4.HN} 7.89605 0.03851 0.04959 ++ {0.0} {} {5.HN} 7.84746 0.04970 0.06561 ++ {0.0} {} 34.5691680908 12.6271 0 {} 0 >>23 {7.HN} 7.83096 0.03851 0.04959 ++ {0.0} {} {6.HN} 8.00392 0.04970 0.06561 ++ {0.0} {} 58.4517669678 12.6271 0 {} 0 >>24 {15.HN} 8.40685 0.02866 0.09319 ++ {0.0} {} {15.HA} 3.92387 0.07271 0.12627 ++ {0.0} {} 105.674453735 30.3072 0 {} 0 >>25 {8.HN} 8.39602 0.03043 0.06107 ++ {0.0} {} {8.HA} 4.08879 0.08796 0.12797 ++ {0.0} {} 91.6027984619 16.2300 0 {} 0 >>26 {15.HN} 8.40550 0.03043 0.06107 ++ {0.0} {} {14.HA} 4.14235 0.08796 0.11734 ++ {0.0} {} 74.5175247192 16.2300 0 {} 0 >>27 {8.HN} 8.39736 0.03188 0.06472 ++ {0.0} {} {7.HA} 4.74260 0.04700 0.08408 ++ {0.0} {} 21.6157646179 6.5651 0 {} 0 >>28 {12.HN} 8.33622 0.02615 0.06738 ++ {0.0} {} {12.HA} 3.95219 0.05844 0.11218 ++ {0.0} {} 90.8290252686 28.0805 0 {} 0 >>29 {12.HN} 8.33721 0.02601 0.04903 ++ {0.0} {} {11.HA} 4.11446 0.11770 0.12646 ++ {0.0} {} 54.2647743225 7.8868 0 {} 0 >>30 {9.HN} 8.23443 0.03795 0.05947 ++ {0.0} {} {9.HA} 3.93886 0.04460 0.14374 ++ {0.0} {} 36.992603302 16.5062 0 {} 0 >>31 {9.HN} 8.23390 0.03826 0.06408 ++ {0.0} {} {8.HA} 4.07956 0.07408 0.10159 ++ {0.0} {} 28.0609989166 5.8902 0 {} 0 >>32 {9.HN} 8.23706 0.03299 0.02664 ++ {0.0} {} {7.HA} 4.74420 0.03895 0.06251 ++ {0.0} {} 3.95810961723 1.8871 0 {} 0 >>33 {12.HN} 8.33899 0.02601 0.04192 ++ {0.0} {} {10.HA} 4.20360 0.11770 0.10269 ++ {0.0} {} 25.5638771057 7.8868 0 {} 0 >>34 {16.HN} 7.95460 0.03490 0.11686 ++ {0.0} {} {16.HA} 3.93089 0.04826 0.11581 ++ {0.0} {} 106.008338928 33.6380 0 {} 0 >>35 {11.HN} 7.95766 0.03542 0.05041 ++ {0.0} {} {11.HA} 4.04015 0.04987 0.06001 ++ {0.0} {} 42.0215835571 2.2601 0 {} 0 >>36 {11.HN} 7.95847 0.04841 0.14460 ++ {0.0} {} {11.HA} 4.13501 0.05918 0.13682 ++ {0.0} {} 137.040710449 29.7296 0 {} 0 >>37 {11.HN} 7.96190 0.03025 0.08605 ++ {0.0} {} {11.HA} 4.12955 0.07382 0.18538 ++ {0.0} {} 120.478393555 33.9484 0 {} 0 >>38 {11.HN} 7.95925 0.05899 0.08746 ++ {0.0} {} {10.HA} 4.20222 0.04185 0.14320 ++ {0.0} {} 20.8914833069 14.0850 0 {} 0 >>39 {11.HN} 7.95460 0.03490 0.12159 ++ {0.0} {} {9.HA} 3.93089 0.04826 0.12976 ++ {0.0} {} 106.008338928 33.6380 0 {} 0 >>40 {4.HN} 7.90255 0.05899 0.15090 ++ {0.0} {} {2.HA} 4.54090 0.04185 0.08116 ++ {0.0} {} 8.06597042084 14.0850 0 {} 0 >>41 {6.HN} 7.72759 0.03025 0.07039 ++ {0.0} {} {6.HA} 3.92475 0.07382 0.15746 ++ {0.0} {} 182.048934937 33.9484 0 {} 0 >>42 {5.HN} 7.78327 0.03048 0.06507 ++ {0.0} {} {5.HA} 3.92305 0.04318 0.11379 ++ {0.0} {} 37.2923431396 13.4849 0 {} 0 >>43 {13.HN} 7.74385 0.06175 0.13365 ++ {0.0} {} {13.HA} 4.05446 0.07806 0.13528 ++ {0.0} {} 128.346099854 18.4536 0 {} 0 >>44 {10.HN} 7.72590 0.02945 0.08605 ++ {0.0} {} {10.HA} 4.20460 0.08301 0.13064 ++ {0.0} {} 129.103347778 28.1768 0 {} 0 >>45 {10.HN} 7.72336 0.01882 0.04219 ++ {0.0} {} {7.HA} 4.74071 0.04911 0.06664 ++ {0.0} {} 5.31506490707 2.8001 0 {} 0 >>46 {18.HN} 7.64496 0.04670 0.10321 ++ {0.0} {} {18.HA} 4.17106 0.05529 0.12282 ++ {0.0} {} 121.92729187 23.4212 0 {} 0 >>47 {18.HN} 7.64413 0.03450 0.06474 ++ {0.0} {} {15.HA} 3.92211 0.05971 0.11400 ++ {0.0} {} 26.5536117554 8.2555 0 {} 0 >>48 {17.HN} 7.53919 0.02412 0.13489 ++ {0.0} {} {17.HA} 4.16650 0.04980 0.12859 ++ {0.0} {} 95.8790283203 29.0585 0 {} 0 >>49 {17.HN} 7.53717 0.02141 0.05383 ++ {0.0} {} {16.HA} 3.92776 0.04946 0.11356 ++ {0.0} {} 23.0875396729 11.9022 0 {} 0 >>50 {2.HN} 7.69926 0.04466 0.08574 ++ {0.0} {} {2.HA} 4.51599 0.05350 0.10326 ++ {0.0} {} 50.2114601135 11.0880 0 {} 0 >>51 {2.HN} 7.69659 0.02786 0.10874 ++ {0.0} {} {1.HA} 4.42383 0.05251 0.11609 ++ {0.0} {} 81.5333709717 25.7350 0 {} 0 >>52 {7.HN} 7.82712 0.03169 0.05777 ++ {0.0} {} {7.HA} 4.74338 0.04980 0.09516 ++ {0.0} {} 17.3058776855 5.4592 0 {} 0 >>53 {7.HN} 7.82787 0.04841 0.15489 ++ {0.0} {} {6.HA} 3.91933 0.05918 0.13682 ++ {0.0} {} 158.624664307 29.7296 0 {} 0 >>54 {15.HN} 8.40386 0.03850 0.12047 ++ {0.0} {} {15.HB1} 1.47270 0.06005 0.40681 ++ {0.0} {} 257.762359619 48.9916 0 {} 0 >>55 {12.HN} 8.33558 0.03781 0.12047 ++ {0.0} {} {12.HB1} 1.50697 0.04983 0.13589 ++ {0.0} {} 176.406295776 53.5418 0 {} 0 >>56 {8.HN} 8.39668 0.02806 0.08605 ++ {0.0} {} {8.HB2} 1.89371 0.11133 0.31460 ++ {0.0} {} 236.297149658 36.8460 0 {} 0 >>57 {5.HN} 7.79534 0.07984 0.15489 ++ {0.0} {} {4.HA} 4.14153 0.05912 0.09866 ++ {0.0} {} 157.442474365 15.3141 0 {} 0 >>58 {4.HN} 7.90064 0.05899 0.15117 ++ {0.0} {} {3.HA} 4.51034 0.04185 0.10637 ++ {0.0} {} 48.2725563049 14.0850 0 {} 0 >>59 {15.HN} 8.40755 0.02615 0.07748 ++ {0.0} {} {12.HA} 3.95097 0.05844 0.11572 ++ {0.0} {} 82.8099441528 28.0805 0 {} 0 >>60 {16.HN} 7.95678 0.03490 0.06645 ++ {0.0} {} {15.HA} 3.91410 0.04826 0.11211 ++ {0.0} {} 106.008338928 33.6380 0 {} 0 >>61 {7.HD21} 7.48513 0.04075 0.06908 ++ {0.0} {} {7.HB2} 2.82947 0.08272 0.14595 ++ {0.0} {} 61.3440666199 12.0556 0 {} 0 >>62 {7.HD22} 6.89503 0.02656 0.07645 ++ {0.0} {} {7.HB2} 2.82788 0.07654 0.15886 ++ {0.0} {} 32.7851371765 9.6434 0 {} 0 >>63 {7.HD21} 7.48647 0.03392 0.07197 ++ {0.0} {} {7.HD22} 6.92591 0.05624 0.12613 ++ {0.0} {} 143.991744995 47.3064 0 {} 0 >>64 {7.HD22} 6.89728 0.02338 0.07716 ++ {0.0} {} {7.HD21} 7.51756 0.06355 0.11096 ++ {0.0} {} 157.365646362 48.3381 0 {} 0 >>65 {7.HD22} 6.89649 0.02069 0.01076 ++ {0.0} {} {10.HB1} 1.54127 0.04121 0.02143 ++ {0.0} {} 2.96998715401 2.9700 0 {} 0 >>66 {7.HD21} 7.48620 0.05468 0.05620 ++ {0.0} {} {10.HB1} 1.53618 0.10845 0.11157 ++ {0.0} {} 40.9300994873 4.6598 0 {} 0 >>67 {7.HD22} 6.90304 0.01435 0.01237 ++ {0.0} {} {8.HD11} 0.89987 0.05077 0.04377 ++ {0.0} {} 7.41412210464 3.8629 0 {} 0 >>68 {7.HD21} 7.48099 0.01538 0.01281 ++ {0.0} {} {8.HD11} 0.90497 0.10011 0.08209 ++ {0.0} {} 16.6713294983 3.7660 0 {} 0 >>69 {1.HE1} 7.39461 0.03073 0.06728 ++ {0.0} {} {1.HA} 4.42350 0.05504 0.12145 ++ {0.0} {} 48.4730224609 17.3316 0 {} 0 >>70 {1.HE1} 7.34694 0.01556 0.03113 ++ {0.0} {} {1.HA} 4.42179 0.05442 0.10003 ++ {0.0} {} 7.92674160004 4.2582 0 {} 0 >>71 {1.HE1} 7.39438 0.03140 0.05184 ++ {0.0} {} {1.HB1} 3.20585 0.06035 0.12691 ++ {0.0} {} 103.104545593 34.2486 0 {} 0 >>72 {1.HE1} 7.34707 0.00719 0.03767 ++ {0.0} {} {1.HB1} 3.20567 0.06409 0.12056 ++ {0.0} {} 20.8337116241 10.0409 0 {} 0 >>73 {2.HN} 7.70198 0.02211 0.06986 ++ {0.0} {} {1.HB2} 3.20740 0.05719 0.11293 ++ {0.0} {} 20.3839550018 10.3502 0 {} 0 >>74 {6.HN} 7.73021 0.03022 0.04652 ++ {0.0} {} {7.HB2} 2.83008 0.06402 0.10037 ++ {0.0} {} 10.5877742767 3.1108 0 {} 0 >>75 {7.HN} 7.82676 0.03620 0.07455 ++ {0.0} {} {7.HB2} 2.82841 0.07873 0.19407 ++ {0.0} {} 104.417678833 21.5212 0 {} 0 >>76 {9.HN} 8.23723 0.02060 0.02047 ++ {0.0} {} {7.HB2} 2.82910 0.06966 0.06338 ++ {0.0} {} 4.55655622482 2.1387 0 {} 0 >>77 {8.HN} 8.39526 0.02796 0.07690 ++ {0.0} {} {7.HB2} 2.82745 0.07878 0.14624 ++ {0.0} {} 36.5373497009 10.9457 0 {} 0 >>78 {8.HN} 8.39558 0.02329 0.08522 ++ {0.0} {} {8.HD11} 0.89371 0.08620 0.17230 ++ {0.0} {} 68.6549606323 18.3843 0 {} 0 >>79 {9.HN} 8.23291 0.04016 0.05886 ++ {0.0} {} {8.HD21} 0.87745 0.09312 0.15642 ++ {0.0} {} 55.7933807373 8.6540 0 {} 0 >>80 {9.HN} 8.23479 0.02919 0.05365 ++ {0.0} {} {8.HG} 1.42636 0.04057 0.14920 ++ {0.0} {} 13.0492925644 6.6554 0 {} 0 >>81 {9.HN} 8.23482 0.03428 0.06367 ++ {0.0} {} {9.HD2} 1.65457 0.11930 0.17044 ++ {0.0} {} 69.6979293823 11.1124 0 {} 0 >>82 {9.HN} 8.23395 0.03366 0.18791 ++ {0.0} {} {9.HB2} 1.89592 0.08081 0.23763 ++ {0.0} {} 193.6171875 38.6662 0 {} 0 >>83 {12.HN} 8.34416 0.02806 0.08605 ++ {0.0} {} {9.HB2} 1.88315 0.11133 0.27217 ++ {0.0} {} 75.2469482422 36.8460 0 {} 0 >>84 {12.HN} 8.33622 0.02370 0.05580 ++ {0.0} {} {9.HD2} 1.73657 0.12047 0.17211 ++ {0.0} {} 53.4293136597 10.8819 0 {} 0 >>85 {16.HN} 7.95644 0.03614 0.05163 ++ {0.0} {} {14.HD21} 0.90158 0.07378 0.17426 ++ {0.0} {} 85.1969680786 14.5122 0 {} 0 >>86 {16.HN} 7.95523 0.03443 0.11592 ++ {0.0} {} {15.HB1} 1.47859 0.12026 0.30979 ++ {0.0} {} 241.133529663 38.9897 0 {} 0 >>87 {16.HN} 7.95703 0.03145 0.06694 ++ {0.0} {} {17.HD2} 1.69828 0.12047 0.17211 ++ {0.0} {} 170.095275879 24.0585 0 {} 0 >>88 {11.HN} 7.95713 0.03087 0.13651 ++ {0.0} {} {11.HB2} 1.83597 0.11903 0.24095 ++ {0.0} {} 269.042541504 40.0656 0 {} 0 >>89 {17.HN} 7.53815 0.02549 0.06186 ++ {0.0} {} {17.HG2} 1.46871 0.07540 0.17212 ++ {0.0} {} 35.2613754272 9.8739 0 {} 0 >>90 {17.HN} 7.53814 0.02863 0.08605 ++ {0.0} {} {17.HD2} 1.66356 0.11986 0.24095 ++ {0.0} {} 87.1337203979 11.8968 0 {} 0 >>91 {17.HN} 7.53809 0.02389 0.04342 ++ {0.0} {} {18.HB} 1.83952 0.10952 0.15646 ++ {0.0} {} 35.9208641052 7.7271 0 {} 0 >>92 {17.HN} 7.53696 0.02495 0.06726 ++ {0.0} {} {17.HB2} 2.00555 0.06995 0.17868 ++ {0.0} {} 127.882675171 38.4801 0 {} 0 >>93 {17.HN} 7.54229 0.04665 0.05267 ++ {0.0} {} {18.HG21} 0.94733 0.07228 0.10326 ++ {0.0} {} 20.8603916168 4.1303 0 {} 0 >>94 {17.HN} 7.54147 0.04665 0.05267 ++ {0.0} {} {18.HD11} 0.87268 0.07228 0.10326 ++ {0.0} {} 30.5145511627 4.1303 0 {} 0 >>95 {17.HN} 7.54147 0.04665 0.05267 ++ {0.0} {} {18.HD11} 0.87268 0.07228 0.10326 ++ {0.0} {} 30.5145511627 4.1303 0 {} 0 >>96 {1.HE1} 7.39469 0.02834 0.06603 ++ {0.0} {} {2.HD21} 0.89077 0.06720 0.11751 ++ {0.0} {} 33.461101532 10.2510 0 {} 0 >>97 {1.HE1} 7.34424 0.01801 0.02936 ++ {0.0} {} {2.HD21} 0.89623 0.06052 0.12335 ++ {0.0} {} 17.2371616364 7.5993 0 {} 0 >>98 {1.HE2} 7.26926 0.01538 0.01927 ++ {0.0} {} {2.HD21} 0.85375 0.10011 0.11799 ++ {0.0} {} 11.5295972824 3.7660 0 {} 0 >>99 {7.HD22} 6.89970 0.02010 0.03565 ++ {0.0} {} {4.HA} 4.13672 0.04776 0.05899 ++ {0.0} {} 4.52364492416 2.2743 0 {} 0 >>100 {7.HD21} 7.48592 0.02412 0.03815 ++ {0.0} {} {4.HA} 4.15298 0.04980 0.09265 ++ {0.0} {} 8.54198169708 29.0585 0 {} 0 >>101 {7.HD22} 6.89207 0.03325 0.01287 ++ {0.0} {} {5.HB} 2.06077 0.03750 0.01451 ++ {0.0} {} 3.6499876976 2.1801 0 {} 0 >>102 {7.HD21} 7.48517 0.02495 0.06616 ++ {0.0} {} {5.HB} 2.05063 0.06995 0.17168 ++ {0.0} {} 8.45020580292 38.4801 0 {} 0 >>103 {9.HN} 8.23435 0.03476 0.06850 ++ {0.0} {} {10.HB1} 1.54610 0.10952 0.15646 ++ {0.0} {} 82.9165802002 14.3276 0 {} 0 >>104 {7.HN} 7.78046 0.02292 0.07823 ++ {0.0} {} {8.HD11} 0.89415 0.06102 0.17239 ++ {0.0} {} 95.2781982422 29.7249 0 {} 0 >>105 {12.HN} 8.34551 0.02329 0.08368 ++ {0.0} {} {14.HD21} 0.89557 0.08620 0.16104 ++ {0.0} {} 21.9571971893 18.3843 0 {} 0 >>106 {4.HN} 7.89152 0.03614 0.05163 ++ {0.0} {} {4.HD11} 0.91041 0.04619 0.10494 ++ {0.0} {} 59.546585083 16.8291 0 {} 0 >>107 {5.HN} 7.82564 0.02292 0.07823 ++ {0.0} {} {5.HD11} 0.89786 0.06102 0.17239 ++ {0.0} {} 117.531158447 29.7249 0 {} 0 >>108 {6.HN} 7.72544 0.05225 0.12047 ++ {0.0} {} {6.HD11} 0.89263 0.06927 0.18983 ++ {0.0} {} 237.439880371 35.4478 0 {} 0 >>109 {18.HN} 7.64390 0.03482 0.05929 ++ {0.0} {} {18.HG21} 0.94527 0.05136 0.09872 ++ {0.0} {} 36.0086631775 11.1282 0 {} 0 >>110 {18.HN} 7.64024 0.03482 0.05929 ++ {0.0} {} {18.HD11} 0.85263 0.05136 0.09872 ++ {0.0} {} 22.736825943 11.1282 0 {} 0 >>111 {13.HN} 7.73260 0.06657 0.19637 ++ {0.0} {} {12.HB1} 1.52020 0.07751 0.34161 ++ {0.0} {} 748.104003906 87.6095 0 {} 0 >>112 {12.HN} 8.33748 0.04139 0.07823 ++ {0.0} {} {11.HB2} 1.84678 0.05395 0.20080 ++ {0.0} {} 42.5956573486 10.4293 0 {} 0 >>113 {4.HN} 7.88879 0.05476 0.07823 ++ {0.0} {} {2.HB1} 1.55235 0.08328 0.12453 ++ {0.0} {} 86.9097061157 8.3285 0 {} 0 >>114 {4.HN} 7.89214 0.04366 0.15489 ++ {0.0} {} {4.HB} 1.97990 0.07002 0.13372 ++ {0.0} {} 71.4711380005 24.3033 0 {} 0 >>115 {4.HN} 7.89629 0.04507 0.06533 ++ {0.0} {} {3.HG2} 2.06578 0.08054 0.20225 ++ {0.0} {} 31.8382015228 12.3296 0 {} 0 >>116 {19.HN} 7.83448 0.03175 0.15489 ++ {0.0} {} {19.HB2} 1.78616 0.06605 0.14888 ++ {0.0} {} 171.994873047 32.7583 0 {} 0 >>117 {19.HN} 7.84207 0.04366 0.15489 ++ {0.0} {} {19.HG} 1.61753 0.07002 0.13372 ++ {0.0} {} 77.8872833252 24.3033 0 {} 0 >>118 {7.HN} 7.82986 0.04366 0.15489 ++ {0.0} {} {6.HB} 1.92059 0.07002 0.13372 ++ {0.0} {} 123.91960144 24.3033 0 {} 0 >>119 {5.HN} 7.78951 0.03397 0.08605 ++ {0.0} {} {5.HB} 2.05578 0.07928 0.15979 ++ {0.0} {} 88.3399963379 15.0611 0 {} 0 >>120 {6.HN} 7.72497 0.04183 0.07823 ++ {0.0} {} {5.HB} 2.05279 0.07233 0.12073 ++ {0.0} {} 46.2621765137 8.7297 0 {} 0 >>121 {6.HN} 7.71953 0.04595 0.12047 ++ {0.0} {} {6.HB} 1.89836 0.07916 0.17197 ++ {0.0} {} 277.784973145 43.5949 0 {} 0 >>122 {18.HN} 7.64420 0.03203 0.06768 ++ {0.0} {} {16.HB2} 1.92024 0.06800 0.13685 ++ {0.0} {} 97.3164291382 21.2287 0 {} 0 >>123 {18.HN} 7.64390 0.04173 0.12047 ++ {0.0} {} {17.HB2} 2.01961 0.05465 0.10326 ++ {0.0} {} 70.0651931763 14.4416 0 {} 0 >>124 {18.HN} 7.65177 0.02589 0.13046 ++ {0.0} {} {19.HB2} 1.80325 0.09410 0.15646 ++ {0.0} {} 19.4439735413 25.6135 0 {} 0 >>125 {18.HN} 7.64313 0.03433 0.04904 ++ {0.0} {} {18.HG12} 1.56765 0.07419 0.12729 ++ {0.0} {} 45.0468292236 8.7070 0 {} 0 >>126 {10.HN} 7.70646 0.06657 0.19637 ++ {0.0} {} {10.HB1} 1.56029 0.07751 0.34161 ++ {0.0} {} 546.23828125 87.6095 0 {} 0 >>127 {18.HN} 7.64534 0.03318 0.05945 ++ {0.0} {} {18.HG11} 1.35154 0.05445 0.10779 ++ {0.0} {} 33.6784973145 9.9768 0 {} 0 >>128 {18.HN} 7.64285 0.03318 0.05945 ++ {0.0} {} {15.HB1} 1.47412 0.05445 0.10779 ++ {0.0} {} 14.491733551 9.9768 0 {} 0 >>129 {19.HN} 7.83295 0.07984 0.07843 ++ {0.0} {} {18.HA} 4.16526 0.05912 0.14118 ++ {0.0} {} 130.6144104 15.3141 0 {} 0 >>130 {19.HN} 7.83702 0.03048 0.07029 ++ {0.0} {} {19.HA} 4.39341 0.04318 0.10139 ++ {0.0} {} 27.6215248108 13.4849 0 {} 0 >>131 {1.HT1} 7.82810 0.03048 0.06194 ++ {0.0} {} {3.HA} 4.46862 0.04318 0.10139 ++ {0.0} {} 5.64407300949 13.4849 0 {} 0 >>132 {1.HA} 4.40271 0.04288 0.04564 ++ {0.0} {} {2.HN} 7.73452 0.05652 0.08412 ++ {0.0} {} 15.7710084915 3.0978 0 {} 0 >>133 {17.HA} 4.14420 0.03436 0.08226 ++ {0.0} {} {17.HN} 7.56879 0.03767 0.09363 ++ {0.0} {} 26.429561615 10.6084 0 {} 0 >>134 {16.HA} 3.90827 0.03186 0.06942 ++ {0.0} {} {17.HN} 7.56767 0.03564 0.08843 ++ {0.0} {} 16.5096168518 7.2641 0 {} 0 >>135 {6.HA} 3.90259 0.06459 0.12580 ++ {0.0} {} {6.HN} 7.76218 0.07228 0.10326 ++ {0.0} {} 245.724151611 27.4009 0 {} 0 >>136 {6.HA} 3.89962 0.04811 0.09306 ++ {0.0} {} {7.HN} 7.85174 0.02658 0.12874 ++ {0.0} {} 80.0445556641 25.3613 0 {} 0 >>137 {15.HA} 3.91367 0.04203 0.09915 ++ {0.0} {} {16.HN} 7.98877 0.06383 0.13460 ++ {0.0} {} 154.871932983 30.8609 0 {} 0 >>138 {9.HA} 3.92001 0.04015 0.07953 ++ {0.0} {} {9.HN} 8.26810 0.04761 0.10056 ++ {0.0} {} 49.0890617371 15.5639 0 {} 0 >>139 {12.HA} 3.93271 0.04101 0.07003 ++ {0.0} {} {12.HN} 8.37156 0.06179 0.13199 ++ {0.0} {} 134.05255127 26.1716 0 {} 0 >>140 {15.HA} 3.90049 0.04101 0.07617 ++ {0.0} {} {15.HN} 8.43552 0.06179 0.15490 ++ {0.0} {} 105.309165955 26.1716 0 {} 0 >>141 {14.HA} 4.11754 0.04522 0.07653 ++ {0.0} {} {14.HN} 7.74872 0.05870 0.10826 ++ {0.0} {} 90.3046875 16.5036 0 {} 0 >>142 {10.HA} 4.19048 0.03411 0.09872 ++ {0.0} {} {10.HN} 7.75953 0.05646 0.09536 ++ {0.0} {} 30.5249996185 8.0750 0 {} 0 >>143 {11.HA} 4.11196 0.04210 0.06838 ++ {0.0} {} {11.HN} 7.99169 0.07730 0.11376 ++ {0.0} {} 73.9020004272 13.2393 0 {} 0 >>144 {13.HA} 4.04307 0.04892 0.07217 ++ {0.0} {} {11.HN} 7.99095 0.06303 0.11228 ++ {0.0} {} 53.9849777222 9.7538 0 {} 0 >>145 {8.HA} 4.05503 0.04696 0.06642 ++ {0.0} {} {9.HN} 8.26639 0.04200 0.07340 ++ {0.0} {} 9.32405281067 3.0571 0 {} 0 >>146 {8.HA} 4.05015 0.03497 0.06454 ++ {0.0} {} {8.HN} 8.42708 0.07849 0.16261 ++ {0.0} {} 48.2556114197 8.9016 0 {} 0 >>147 {14.HA} 4.11774 0.01683 0.06293 ++ {0.0} {} {15.HN} 8.42997 0.07285 0.11927 ++ {0.0} {} 16.0760631561 7.5644 0 {} 0 >>148 {13.HA} 4.03823 0.03633 0.08605 ++ {0.0} {} {13.HN} 7.77164 0.08390 0.16774 ++ {0.0} {} 86.4600372314 15.8698 0 {} 0 >>149 {10.HA} 4.18612 0.04210 0.05747 ++ {0.0} {} {11.HN} 7.98474 0.07730 0.10849 ++ {0.0} {} 18.421918869 13.2393 0 {} 0 >>150 {1.HB1} 3.18822 0.02759 0.09206 ++ {0.0} {} {1.HE1} 7.42518 0.05660 0.12807 ++ {0.0} {} 75.0797958374 23.7151 0 {} 0 >>151 {1.HB2} 3.18885 0.02853 0.09197 ++ {0.0} {} {2.HN} 7.73299 0.06886 0.13064 ++ {0.0} {} 38.4802284241 10.9489 0 {} 0 >>152 {7.HB2} 2.81495 0.04476 0.12604 ++ {0.0} {} {7.HN} 7.85956 0.06661 0.13443 ++ {0.0} {} 85.3869018555 15.8318 0 {} 0 >>153 {9.HE2} 2.94367 0.05895 0.16053 ++ {0.0} {} {7.HD21} 7.46748 0.04822 0.11819 ++ {0.0} {} 187.398361206 40.3525 0 {} 0 >>154 {7.HB2} 2.81573 0.03565 0.11381 ++ {0.0} {} {7.HD21} 7.51798 0.05222 0.10348 ++ {0.0} {} 27.7540550232 8.1881 0 {} 0 >>155 {7.HB2} 2.81922 0.03625 0.05148 ++ {0.0} {} {6.H} 7.75285 0.03280 0.06923 ++ {0.0} {} 6.45615625381 2.8136 0 {} 0 >>156 {7.HB2} 2.81521 0.03979 0.09824 ++ {0.0} {} {8.HN} 8.42980 0.05666 0.10159 ++ {0.0} {} 39.7714881897 8.3811 0 {} 0 >>157 {3.HB2} 2.24074 0.05544 0.06478 ++ {0.0} {} {4.HN} 7.93264 0.08286 0.11598 ++ {0.0} {} 23.1472549438 3.0287 0 {} 0 >>158 {17.HB2} 2.00888 0.05247 0.11533 ++ {0.0} {} {17.HN} 7.56697 0.03948 0.09323 ++ {0.0} {} 70.0050430298 21.2911 0 {} 0 >>159 {18.HB} 1.90114 0.07851 0.11496 ++ {0.0} {} {18.HN} 7.67435 0.07685 0.10312 ++ {0.0} {} 108.546554565 28.8829 0 {} 0 >>160 {17.HD2} 1.67789 0.04974 0.12247 ++ {0.0} {} {17.HN} 7.56332 0.04735 0.10330 ++ {0.0} {} 39.9841957092 14.4541 0 {} 0 >>161 {9.HD2} 1.66933 0.04974 0.14530 ++ {0.0} {} {7.HD21} 7.46599 0.04735 0.10145 ++ {0.0} {} 64.6176071167 14.4541 0 {} 0 >>162 {17.HB2} 2.00603 0.05247 0.09413 ++ {0.0} {} {18.HN} 7.67125 0.03948 0.11544 ++ {0.0} {} 38.0644416809 21.2911 0 {} 0 >>163 {5.HB} 2.04013 0.06672 0.12047 ++ {0.0} {} {5.HN} 7.82252 0.06216 0.17211 ++ {0.0} {} 104.217010498 13.7634 0 {} 0 >>164 {3.HG2} 2.05271 0.06938 0.10256 ++ {0.0} {} {4.HN} 7.93633 0.12047 0.17211 ++ {0.0} {} 100.51525116 7.3360 0 {} 0 >>165 {16.HB2} 1.92608 0.08433 0.12047 ++ {0.0} {} {16.HN} 7.98358 0.05693 0.12678 ++ {0.0} {} 146.55166626 14.3420 0 {} 0 >>166 {11.HB2} 1.83269 0.07636 0.15489 ++ {0.0} {} {11.HN} 7.99147 0.06101 0.14786 ++ {0.0} {} 240.45942688 25.2293 0 {} 0 >>167 {16.HD2} 1.70992 0.06024 0.10812 ++ {0.0} {} {16.HN} 7.99265 0.05776 0.14920 ++ {0.0} {} 111.757247925 15.6775 0 {} 0 >>168 {10.HB1} 1.52715 0.03614 0.05163 ++ {0.0} {} {11.HN} 7.99205 0.07989 0.14220 ++ {0.0} {} 129.683181763 22.5598 0 {} 0 >>169 {15.HB1} 1.45271 0.01147 0.07662 ++ {0.0} {} {16.HN} 7.98793 0.06187 0.12905 ++ {0.0} {} 49.2712364197 24.7944 0 {} 0 >>170 {12.HB1} 1.49431 0.03554 0.16068 ++ {0.0} {} {13.HN} 7.77041 0.08632 0.20265 ++ {0.0} {} 472.548492432 90.9779 0 {} 0 >>171 {2.HB2} 1.61002 0.02243 0.10149 ++ {0.0} {} {1.HT1} 7.86254 0.08379 0.15646 ++ {0.0} {} 23.5338954926 10.3620 0 {} 0 >>172 {19.HB2} 1.78502 0.05449 0.14770 ++ {0.0} {} {19.HN} 7.86488 0.06260 0.15646 ++ {0.0} {} 144.998260498 23.3883 0 {} 0 >>173 {6.HB} 1.90783 0.05305 0.17211 ++ {0.0} {} {7.HN} 7.86138 0.06404 0.15646 ++ {0.0} {} 121.313682556 17.2385 0 {} 0 >>174 {14.HB2} 1.76145 0.06940 0.15489 ++ {0.0} {} {13.HN} 7.74292 0.06317 0.12948 ++ {0.0} {} 190.576004028 22.4426 0 {} 0 >>175 {9.HB2} 1.87668 0.07851 0.15489 ++ {0.0} {} {10.HN} 7.75035 0.07685 0.17211 ++ {0.0} {} 289.660064697 28.8829 0 {} 0 >>176 {18.HG11} 1.34060 0.07131 0.09390 ++ {0.0} {} {18.HN} 7.67595 0.06186 0.10354 ++ {0.0} {} 49.9776077271 5.8708 0 {} 0 >>177 {8.HB2} 1.88128 0.06246 0.17623 ++ {0.0} {} {9.HN} 8.26729 0.06399 0.13535 ++ {0.0} {} 140.52003479 22.2151 0 {} 0 >>178 {14.HB2} 1.87266 0.07020 0.12849 ++ {0.0} {} {15.HN} 8.42918 0.07513 0.12552 ++ {0.0} {} 221.681610107 23.2638 0 {} 0 >>179 {14.HB2} 1.76483 0.10843 0.15489 ++ {0.0} {} {15.HN} 8.43234 0.08563 0.11801 ++ {0.0} {} 171.991104126 12.1001 0 {} 0 >>180 {6.HG21} 1.61332 0.03614 0.05163 ++ {0.0} {} {9.HN} 8.27383 0.05933 0.09950 ++ {0.0} {} 29.3386039734 5.9958 0 {} 0 >>181 {9.HD2} 1.66323 0.03614 0.05163 ++ {0.0} {} {9.HN} 8.27151 0.05933 0.09950 ++ {0.0} {} 28.3959770203 5.9958 0 {} 0 >>182 {10.HB1} 1.52401 0.03322 0.07891 ++ {0.0} {} {9.HN} 8.26983 0.05952 0.10227 ++ {0.0} {} 28.5107555389 52.7704 0 {} 0 >>183 {15.HB1} 1.44986 0.03322 0.09278 ++ {0.0} {} {15.HN} 8.44594 0.05952 0.12414 ++ {0.0} {} 100.169891357 52.7704 0 {} 0 >>184 {12.HB1} 1.49264 0.03322 0.07886 ++ {0.0} {} {12.HN} 8.36947 0.05952 0.12975 ++ {0.0} {} 163.095291138 52.7704 0 {} 0 >>185 {2.HB2} 1.57180 0.02076 0.03806 ++ {0.0} {} {9.HN} 8.24430 0.04880 0.10592 ++ {0.0} {} 10.3701839447 4.8209 0 {} 0 >>186 {5.HD11} 0.88141 0.03719 0.08605 ++ {0.0} {} {5.HN} 7.76474 0.12047 0.17211 ++ {0.0} {} 345.395111084 36.6417 0 {} 0 >>187 {6.HD11} 0.88854 0.03719 0.08605 ++ {0.0} {} {7.HN} 7.85048 0.12047 0.17211 ++ {0.0} {} 345.012664795 36.6417 0 {} 0 >>188 {8.HD21} 0.88361 0.04920 0.05201 ++ {0.0} {} {9.HN} 8.24798 0.05019 0.09478 ++ {0.0} {} 21.9706573486 5.2994 0 {} 0 >>189 {8.HD11} 0.92651 0.02076 0.04370 ++ {0.0} {} {9.HN} 8.26747 0.04880 0.08561 ++ {0.0} {} 9.29786872864 4.8209 0 {} 0 >>190 {8.HD11} 0.91636 0.05031 0.04938 ++ {0.0} {} {8.HN} 8.42976 0.06715 0.13610 ++ {0.0} {} 81.3928527832 15.3840 0 {} 0 >>191 {14.HD21} 0.85005 0.03567 0.05096 ++ {0.0} {} {15.HN} 8.42797 0.06620 0.12120 ++ {0.0} {} 55.0623207092 12.4642 0 {} 0 >>192 {14.HD11} 0.96939 0.01958 0.03835 ++ {0.0} {} {15.HN} 8.43172 0.05909 0.09332 ++ {0.0} {} 7.63375997543 3.7906 0 {} 0 >>193 {18.HG21} 0.93560 0.03719 0.04745 ++ {0.0} {} {18.HN} 7.67205 0.12047 0.10964 ++ {0.0} {} 87.8110961914 36.6417 0 {} 0 >>194 {14.HD11} 0.96598 0.03719 0.05501 ++ {0.0} {} {14.HN} 7.76266 0.12047 0.13848 ++ {0.0} {} 54.5731315613 36.6417 0 {} 0 >>195 {18.HG21} 0.92134 0.03719 0.07158 ++ {0.0} {} {16.HN} 7.99415 0.12047 0.14270 ++ {0.0} {} 160.094070435 36.6417 0 {} 0 >>196 {18.HA} 4.14922 0.03556 0.06834 ++ {0.0} {} {18.HN} 7.67703 0.07679 0.15646 ++ {0.0} {} 62.0480728149 12.0151 0 {} 0 >>197 {3.HD2} 3.77018 0.06236 0.09919 ++ {0.0} {} {2.HA} 4.51557 0.06497 0.11955 ++ {0.0} {} 189.016952515 33.9969 0 {} 0 >>198 {1.HB1} 3.19078 0.05735 0.09733 ++ {0.0} {} {1.HA} 4.42421 0.05188 0.10623 ++ {0.0} {} 105.349723816 21.0000 0 {} 0 >>199 {7.HB2} 2.81178 0.04033 0.10325 ++ {0.0} {} {7.HA} 4.74337 0.04437 0.11805 ++ {0.0} {} 25.5419979095 10.1746 0 {} 0 >>200 {3.HB2} 2.24191 0.05128 0.10954 ++ {0.0} {} {3.HA} 4.51078 0.04015 0.10553 ++ {0.0} {} 67.7542190552 22.1187 0 {} 0 >>201 {3.HG2} 2.05440 0.05573 0.12339 ++ {0.0} {} {3.HA} 4.51171 0.04246 0.11814 ++ {0.0} {} 110.208854675 32.4477 0 {} 0 >>202 {19.HB2} 1.78256 0.03836 0.10763 ++ {0.0} {} {19.HA} 4.40771 0.03753 0.12403 ++ {0.0} {} 44.837348938 17.3955 0 {} 0 >>203 {19.HG} 1.61161 0.04799 0.09348 ++ {0.0} {} {19.HA} 4.41043 0.03759 0.09388 ++ {0.0} {} 43.3523254395 12.3573 0 {} 0 >>204 {2.HB1} 1.56569 0.11227 0.16818 ++ {0.0} {} {2.HA} 4.51316 0.04608 0.09674 ++ {0.0} {} 105.851844788 13.8894 0 {} 0 >>205 {7.HB2} 2.81462 0.03357 0.07209 ++ {0.0} {} {10.HA} 4.14387 0.07386 0.10210 ++ {0.0} {} 33.8685112 6.5438 0 {} 0 >>206 {17.HE2} 2.97302 0.02959 0.06998 ++ {0.0} {} {17.HA} 4.14804 0.04814 0.09020 ++ {0.0} {} 19.337387085 5.5911 0 {} 0 >>207 {16.HE2} 2.94066 0.03455 0.07085 ++ {0.0} {} {15.HA} 3.93151 0.04502 0.08407 ++ {0.0} {} 9.23776054382 3.6636 0 {} 0 >>208 {7.HB2} 2.81016 0.01740 0.05954 ++ {0.0} {} {6.HA} 3.91509 0.04366 0.07370 ++ {0.0} {} 2.84017801285 2.8402 0 {} 0 >>209 {3.HB2} 2.24075 0.04345 0.07203 ++ {0.0} {} {3.HD2} 3.78945 0.05278 0.11980 ++ {0.0} {} 23.9848213196 6.4684 0 {} 0 >>210 {3.HG2} 2.05345 0.05063 0.12319 ++ {0.0} {} {3.HD2} 3.79085 0.05022 0.15646 ++ {0.0} {} 105.299682617 23.2989 0 {} 0 >>211 {5.HB} 2.03888 0.07666 0.10952 ++ {0.0} {} {5.HA} 3.91904 0.05172 0.10343 ++ {0.0} {} 88.4561538696 11.2897 0 {} 0 >>212 {9.HB2} 1.89918 0.09157 0.17299 ++ {0.0} {} {9.HA} 3.92970 0.05248 0.13783 ++ {0.0} {} 482.207733154 50.8527 0 {} 0 >>213 {17.HD2} 1.67329 0.05259 0.14081 ++ {0.0} {} {16.HA} 3.93560 0.04185 0.11055 ++ {0.0} {} 95.3269882202 24.2182 0 {} 0 >>214 {12.HB1} 1.49070 0.03175 0.10495 ++ {0.0} {} {12.HA} 3.95072 0.05288 0.12789 ++ {0.0} {} 379.936828613 117.9170 0 {} 0 >>215 {10.HB1} 1.52509 0.04796 0.11505 ++ {0.0} {} {10.HA} 4.20677 0.07756 0.15630 ++ {0.0} {} 352.685852051 55.8027 0 {} 0 >>216 {13.HB1} 1.49186 0.03771 0.14441 ++ {0.0} {} {13.HA} 4.05334 0.05094 0.09388 ++ {0.0} {} 282.074890137 87.6727 0 {} 0 >>217 {19.HB2} 1.76558 0.11580 0.14081 ++ {0.0} {} {18.HA} 4.13459 0.05120 0.20536 ++ {0.0} {} 488.820831299 40.2823 0 {} 0 >>218 {14.HB2} 1.86618 0.07666 0.10952 ++ {0.0} {} {14.HA} 4.13651 0.06606 0.22707 ++ {0.0} {} 386.530395508 35.3069 0 {} 0 >>219 {14.HB2} 1.86618 0.07666 0.10952 ++ {0.0} {} {14.HA} 4.13651 0.06606 0.22707 ++ {0.0} {} 386.530395508 35.3069 0 {} 0 >>220 {17.HB2} 2.01011 0.06037 0.14081 ++ {0.0} {} {17.HA} 4.16556 0.04697 0.12457 ++ {0.0} {} 200.973358154 43.6134 0 {} 0 >>221 {5.HG21} 0.88128 0.05243 0.10779 ++ {0.0} {} {5.HA} 3.91827 0.04863 0.14747 ++ {0.0} {} 345.83392334 84.8022 0 {} 0 >>222 {18.HG21} 0.96138 0.03286 0.05839 ++ {0.0} {} {18.HA} 4.13975 0.05983 0.13782 ++ {0.0} {} 143.862136841 40.1535 0 {} 0 >>223 {4.HG21} 0.91268 0.05320 0.06940 ++ {0.0} {} {4.HA} 4.14024 0.06532 0.11633 ++ {0.0} {} 541.600524902 78.0909 0 {} 0 >>224 {15.HB1} 1.44589 0.08040 0.15889 ++ {0.0} {} {16.HE2} 2.97215 0.05064 0.16516 ++ {0.0} {} 89.2465209961 9.9081 0 {} 0 >>225 {16.HD2} 1.66197 0.08095 0.18320 ++ {0.0} {} {16.HE2} 2.95892 0.08945 0.16443 ++ {0.0} {} 300.141357422 30.7918 0 {} 0 >>226 {7.HB2} 2.81547 0.04342 0.07445 ++ {0.0} {} {8.HB2} 1.90226 0.07779 0.16352 ++ {0.0} {} 26.9856090546 4.0364 0 {} 0 >>227 {9.HE2} 2.94546 0.04520 0.07076 ++ {0.0} {} {8.HB2} 1.89549 0.06819 0.16238 ++ {0.0} {} 29.9817256927 4.9640 0 {} 0 >>228 {2.HB2} 1.58568 0.03286 0.11437 ++ {0.0} {} {2.HD21} 0.90111 0.10064 0.19141 ++ {0.0} {} 578.16784668 95.6866 0 {} 0 >>229 {19.HB2} 1.77581 0.07560 0.10952 ++ {0.0} {} {19.HD21} 0.90701 0.05202 0.18482 ++ {0.0} {} 1032.51782227 130.5280 0 {} 0 >>230 {14.HB2} 1.91119 0.03286 0.12342 ++ {0.0} {} {14.HD21} 0.91208 0.09286 0.20509 ++ {0.0} {} 627.445556641 80.0020 0 {} 0 >>231 {16.HE2} 2.94986 0.06671 0.11705 ++ {0.0} {} {15.HB1} 1.46498 0.10385 0.18215 ++ {0.0} {} 181.627456665 13.7858 0 {} 0 >>232 {16.HE2} 2.93805 0.05333 0.13877 ++ {0.0} {} {16.HD2} 1.69271 0.04921 0.15769 ++ {0.0} {} 167.040252686 34.3319 0 {} 0 >>233 {3.HD2} 3.76842 0.03234 0.06777 ++ {0.0} {} {2.HB1} 1.55704 0.06552 0.19217 ++ {0.0} {} 43.9962654114 7.0296 0 {} 0 >>234 {3.HD2} 3.76242 0.03008 0.10308 ++ {0.0} {} {2.HD21} 0.90191 0.04389 0.12995 ++ {0.0} {} 32.3127441406 15.3207 0 {} 0 >>235 {6.HA} 3.89777 0.04018 0.10707 ++ {0.0} {} {6.HD11} 0.89001 0.08127 0.18574 ++ {0.0} {} 449.34967041 83.1425 0 {} 0 >>236 {8.HA} 4.05717 0.05704 0.10952 ++ {0.0} {} {8.HD11} 0.85991 0.05345 0.12156 ++ {0.0} {} 196.7371521 31.2453 0 {} 0 >>237 {4.HA} 4.12067 0.04855 0.12307 ++ {0.0} {} {4.HG21} 0.91623 0.08144 0.19162 ++ {0.0} {} 341.711029053 53.6399 0 {} 0 >>238 {10.HA} 4.20382 0.03399 0.09882 ++ {0.0} {} {10.HB1} 1.53120 0.04824 0.15289 ++ {0.0} {} 79.9543380737 21.7087 0 {} 0 >>239 {17.HA} 4.11981 0.05476 0.07823 ++ {0.0} {} {18.HG12} 1.53453 0.09386 0.21904 ++ {0.0} {} 151.361694336 15.4824 0 {} 0 >>240 {13.HA} 4.04259 0.04506 0.10213 ++ {0.0} {} {13.HB1} 1.51018 0.05805 0.18110 ++ {0.0} {} 313.431274414 62.1620 0 {} 0 >>241 {15.HA} 3.92294 0.05862 0.12382 ++ {0.0} {} {15.HB1} 1.48208 0.09014 0.23649 ++ {0.0} {} 1004.81640625 109.6700 0 {} 0 >>242 {15.HA} 3.91880 0.04345 0.10344 ++ {0.0} {} {16.HD2} 1.67412 0.10255 0.21904 ++ {0.0} {} 204.847000122 31.3851 0 {} 0 >>243 {16.HA} 3.91269 0.06822 0.10080 ++ {0.0} {} {16.HB2} 1.90700 0.07661 0.21961 ++ {0.0} {} 575.179382324 70.3220 0 {} 0 >>244 {3.HD2} 3.76984 0.06745 0.14081 ++ {0.0} {} {3.HG2} 2.06466 0.04795 0.12052 ++ {0.0} {} 105.20262146 22.3485 0 {} 0 >>245 {6.HA} 3.88744 0.07594 0.11039 ++ {0.0} {} {5.HB} 2.05362 0.05388 0.09388 ++ {0.0} {} 67.8798675537 10.8998 0 {} 0 >>246 {8.HA} 4.04003 0.05982 0.07823 ++ {0.0} {} {9.HD2} 1.69927 0.10952 0.15646 ++ {0.0} {} 109.757118225 10.6188 0 {} 0 >>247 {18.HA} 4.11325 0.02512 0.06022 ++ {0.0} {} {19.HB2} 1.77429 0.10952 0.15646 ++ {0.0} {} 234.831069946 31.1930 0 {} 0 >>248 {14.HA} 4.11921 0.05861 0.10952 ++ {0.0} {} {14.HB2} 1.87789 0.06571 0.09388 ++ {0.0} {} 182.039108276 24.7340 0 {} 0 >>249 {17.HA} 4.13797 0.04894 0.09352 ++ {0.0} {} {17.HB2} 2.01396 0.08058 0.13607 ++ {0.0} {} 197.917098999 31.8618 0 {} 0 >>250 {13.HA} 4.04681 0.05476 0.07823 ++ {0.0} {} {14.HB2} 1.86419 0.12817 0.21904 ++ {0.0} {} 215.892807007 16.3510 0 {} 0 >>251 {7.HB2} 2.80842 0.06427 0.11158 ++ {0.0} {} {7.HD22} 6.92678 0.06194 0.10225 ++ {0.0} {} 36.3013343811 6.4447 0 {} 0 >>252 {9.HE2} 2.93414 0.03844 0.05888 ++ {0.0} {} {8.HA} 4.05290 0.03677 0.04554 ++ {0.0} {} 6.76388883591 2.9553 0 {} 0 >>253 {19.HG} 1.62002 0.05476 0.07823 ++ {0.0} {} {18.HA} 4.16412 0.04892 0.09946 ++ {0.0} {} 47.5192642212 8.3743 0 {} 0 >>254 {2.HB2} 1.57760 0.10715 0.12492 ++ {0.0} {} {3.HD2} 3.79331 0.03709 0.05391 ++ {0.0} {} 24.9054813385 4.1175 0 {} 0 >>255 {2.HD21} 0.89391 0.02069 0.05182 ++ {0.0} {} {3.HD2} 3.79099 0.04124 0.09388 ++ {0.0} {} 16.4941482544 16.4941 0 {} 0 >>256 {4.HD11} 0.84492 0.04495 0.08241 ++ {0.0} {} {4.HA} 4.07920 0.07363 0.13094 ++ {0.0} {} 263.724487305 53.2786 0 {} 0 >>257 {19.HD21} 0.89283 0.04440 0.10336 ++ {0.0} {} {19.HA} 4.41058 0.03717 0.09388 ++ {0.0} {} 102.646263123 51.2663 0 {} 0 >>258 {4.HD11} 0.89641 0.03438 0.06254 ++ {0.0} {} {3.HA} 4.51497 0.05435 0.11583 ++ {0.0} {} 153.960403442 53.1446 0 {} 0 >>259 {2.HD21} 0.86983 0.02997 0.07049 ++ {0.0} {} {1.HB2} 3.20510 0.05174 0.09776 ++ {0.0} {} 23.629650116 7.4220 0 {} 0 >>260 {18.HG21} 0.96266 0.02300 0.04694 ++ {0.0} {} {17.HE2} 2.98667 0.04843 0.08749 ++ {0.0} {} 15.5531234741 5.5073 0 {} 0 >>261 {8.HD11} 0.90941 0.03286 0.04694 ++ {0.0} {} {9.HE2} 2.98711 0.05686 0.08679 ++ {0.0} {} 20.3250694275 5.7279 0 {} 0 >>262 {8.HD21} 0.86902 0.02675 0.06144 ++ {0.0} {} {9.HE2} 2.95761 0.05153 0.10825 ++ {0.0} {} 28.589263916 9.0042 0 {} 0 >>263 {10.HB1} 1.52957 0.05304 0.08249 ++ {0.0} {} {7.HB2} 2.83005 0.08442 0.14810 ++ {0.0} {} 48.8640098572 8.6985 0 {} 0 >>264 {8.HB2} 1.90022 0.09780 0.10375 ++ {0.0} {} {7.HB2} 2.82737 0.07236 0.07940 ++ {0.0} {} 29.784198761 2.6384 0 {} 0 >>265 {9.HB2} 1.88462 0.04911 0.10952 ++ {0.0} {} {9.HE2} 2.95697 0.06692 0.11558 ++ {0.0} {} 34.050567627 5.5062 0 {} 0 >>266 {16.HD2} 1.73521 0.08095 0.09670 ++ {0.0} {} {16.HE2} 2.97818 0.08945 0.12907 ++ {0.0} {} 88.6722106934 30.7918 0 {} 0 >>267 {6.HG11} 1.28846 0.05814 0.09145 ++ {0.0} {} {5.HB} 2.05916 0.04525 0.08925 ++ {0.0} {} 20.9642658234 5.8100 0 {} 0 >>268 {6.HD11} 0.87295 0.02463 0.07643 ++ {0.0} {} {5.HB} 2.05451 0.05333 0.12500 ++ {0.0} {} 180.26222229 50.6682 0 {} 0 >>269 {7.HB2} 2.80998 0.03325 0.09146 ++ {0.0} {} {10.HB1} 1.54336 0.06161 0.11707 ++ {0.0} {} 43.0754966736 12.7505 0 {} 0 >>270 {5.HB} 2.05282 0.03889 0.10854 ++ {0.0} {} {6.HD11} 0.88856 0.07162 0.13738 ++ {0.0} {} 245.36706543 51.1220 0 {} 0 >>271 {15.HB1} 1.48308 0.03286 0.09229 ++ {0.0} {} {14.HD21} 0.89654 0.09059 0.25666 ++ {0.0} {} 267.762054443 40.2668 0 {} 0 >>272 {1.HB2} 3.18450 0.02041 0.08140 ++ {0.0} {} {4.HD11} 0.88848 0.07119 0.12286 ++ {0.0} {} 26.7091636658 12.8230 0 {} 0 >>273 {1.HB2} 3.19659 0.04195 0.05652 ++ {0.0} {} {2.HG} 1.54086 0.07915 0.10732 ++ {0.0} {} 21.6025886536 3.8139 0 {} 0 >>274 {1.HB2} 3.18335 0.02716 0.04063 ++ {0.0} {} {3.HG2} 2.06278 0.04801 0.07484 ++ {0.0} {} 12.6729192734 3.8367 0 {} 0 >>275 {3.HD2} 3.76653 0.03203 0.06447 ++ {0.0} {} {3.HB2} 2.25570 0.04849 0.07786 ++ {0.0} {} 14.856628418 4.1433 0 {} 0 >>276 {9.HE2} 2.96021 0.01730 0.03025 ++ {0.0} {} {8.HD21} 0.90237 0.05616 0.12488 ++ {0.0} {} 21.7133789062 8.9444 0 {} 0 >>277 {7.HB2} 2.81966 0.01685 0.02992 ++ {0.0} {} {8.HD11} 0.90700 0.05361 0.13937 ++ {0.0} {} 23.4341106415 10.0334 0 {} 0 >>278 {17.HE2} 2.93408 0.03286 0.04694 ++ {0.0} {} {18.HD11} 0.88967 0.06458 0.12094 ++ {0.0} {} 34.5896835327 7.5944 0 {} 0 >>279 {9.HE2} 2.99224 0.01598 0.02376 ++ {0.0} {} {8.HD11} 0.91050 0.10002 0.14951 ++ {0.0} {} 15.4629058838 4.3829 0 {} 0 >>280 {15.HA} 3.90182 0.02896 0.04813 ++ {0.0} {} {18.HN} 7.68974 0.03240 0.04912 ++ {0.0} {} 9.75151062012 7.2641 0 {} 0 >>281 {12.HA} 3.92630 0.04868 0.05713 ++ {0.0} {} {15.HN} 8.43246 0.05444 0.10486 ++ {0.0} {} 0.0 25.4249 0 {} 0 >>282 {} 1.86671 0.04629 0.09905 ++ {0.0} {} {} 8.36633 0.05154 0.15890 ++ {0.0} {} 0.0 6.3765 -1 {} 0 >>283 {} 4.70129 0.02890 0.01572 ++ {0.0} {} {} 7.26499 0.04932 0.02682 ++ {0.0} {} 0.0 1.5456 -1 {} 0 >>284 {9.HA} 3.91367 0.03821 0.05440 ++ {0.0} {} {11.HN} 7.98877 0.05666 0.09585 ++ {0.0} {} 0.0 30.8609 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 . . 8012.820 Hz . . . 4.692 . . 30483 2 >> 2 . . H 1 H . . 8002.124 Hz . . . 4.692 . . 30483 2 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-13C HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H CA 2 C CA stop_ _Sample_label $sample_1 _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 30483 >> _Spectral_peak_list.ID 3 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 3 >> _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>label dataset sw sf >>1Hx 13Cy >>hsqc200.nv >>8012.82080078 20833.3320312 >>500.131988525 125.766998291 >>1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 13Cy.L 13Cy.P 13Cy.W 13Cy.B 13Cy.E 13Cy.J 13Cy.U vol int stat comment flag0 flag8 flag9 >>0 {15.HB1} 1.46069 0.02108 0.03012 ++ {0.0} {} {15.CB} 18.07917 0.80998 0.87755 ++ {0.0} {} 0.0 5.7276 0 {} 0 0 0 >>1 {12.HB1} 1.49306 0.02108 0.03012 ++ {0.0} {} {12.CB} 18.09003 0.80998 0.87755 ++ {0.0} {} 0.0 5.7276 0 {} 0 0 0 >>2 {13.HB1} 1.50558 0.03163 0.04470 ++ {0.0} {} {13.CB} 18.13200 0.75633 1.03990 ++ {0.0} {} 0.0 8.3986 0 {} 0 0 0 >>3 {10.HB1} 1.52062 0.03163 0.04470 ++ {0.0} {} {10.CB} 18.23067 0.75633 1.03990 ++ {0.0} {} 0.0 8.3986 0 {} 0 0 0 >>4 {12.HA} 3.92065 0.01974 0.02820 ++ {0.0} {} {12.CA} 55.34824 1.00108 0.67426 ++ {0.0} {} 0.0 3.9577 0 {} 0 0 0 >>5 {10.HA} 4.19021 0.01503 0.00879 ++ {0.0} {} {10.CA} 54.77193 0.86933 0.28513 ++ {0.0} {} 0.0 3.1398 0 {} 0 0 0 >>6 {8.HA} 4.05943 0.00994 0.01861 ++ {0.0} {} {8.CA} 58.09752 0.93924 0.80685 ++ {0.0} {} 0.0 4.6012 0 {} 0 0 0 >>7 {8.HB2} 1.91609 0.00823 0.00401 ++ {0.0} {} {8.CB} 41.90362 0.85281 0.41524 ++ {0.0} {} 0.0 -2.2205 0 {} 0 0 0 >>8 {9.HA} 3.92749 0.02464 0.03520 ++ {0.0} {} {9.CA} 58.62251 1.58884 1.08011 ++ {0.0} {} 0.0 2.4953 0 {} 0 0 0 >>9 {9.HB2} 1.89775 0.00730 0.01226 ++ {0.0} {} {9.CB} 32.41476 1.56836 1.28527 ++ {0.0} {} 0.0 -2.7314 0 {} 0 0 0 >>10 {9.HD2} 1.69331 0.02169 0.00787 ++ {0.0} {} {9.CD} 29.48171 0.48888 0.31524 ++ {0.0} {} 0.0 -1.9684 0 {} 0 0 0 >>11 {16.HB2} 1.95409 0.00672 0.00046 ++ {0.0} {} {16.CB} 32.09511 0.91160 0.16637 ++ {0.0} {} 0.0 -1.7398 0 {} 0 0 0 >>12 {16.HD2} 1.69848 0.00904 0.01291 ++ {0.0} {} {16.CD} 29.50344 1.03975 1.90524 ++ {0.0} {} 0.0 -7.1790 0 {} 0 0 0 >>13 {11.HB2} 1.83030 0.00904 0.01291 ++ {0.0} {} {11.CB} 42.46015 1.90317 0.46873 ++ {0.0} {} 0.0 -1.9493 0 {} 0 0 0 >>14 {4.HB} 1.97112 0.00406 0.00559 ++ {0.0} {} {4.CB} 38.52390 1.12656 0.71453 ++ {0.0} {} 0.0 1.5745 0 {} 0 0 0 >>15 {19.HB2} 1.78664 0.01506 0.02151 ++ {0.0} {} {19.CB} 41.86485 0.69281 0.83023 ++ {0.0} {} 0.0 -2.6824 0 {} 0 0 0 >>16 {19.HG} 1.61933 0.00728 0.00843 ++ {0.0} {} {19.CG} 26.90114 1.71785 1.85378 ++ {0.0} {} 0.0 2.5527 0 {} 0 0 0 >>17 {5.HB} 2.03756 0.00957 0.00536 ++ {0.0} {} {5.CB} 35.76473 0.90158 0.52549 ++ {0.0} {} 0.0 1.8967 0 {} 0 0 0 >>18 {6.HB} 1.92053 0.01475 0.01130 ++ {0.0} {} {6.CB} 39.21400 2.27211 1.45503 ++ {0.0} {} 0.0 2.3637 0 {} 0 0 0 >>19 {6.HA} 3.88935 0.01518 0.01453 ++ {0.0} {} {6.CA} 62.64022 1.10898 1.07032 ++ {0.0} {} 0.0 3.2467 0 {} 0 0 0 >>20 {15.HA} 3.89360 0.02108 0.03012 ++ {0.0} {} {15.CA} 55.22300 1.00108 1.15230 ++ {0.0} {} 0.0 3.9577 0 {} 0 0 0 >>21 {5.HA} 3.93889 0.01518 0.02738 ++ {0.0} {} {5.CA} 60.34037 1.10898 1.74751 ++ {0.0} {} 0.0 3.2467 0 {} 0 0 0 >>22 {16.HA} 3.90998 0.01476 0.02109 ++ {0.0} {} {16.CA} 58.72426 0.98841 1.11200 ++ {0.0} {} 0.0 3.0720 0 {} 0 0 0 >>23 {13.HA} 4.03698 0.01942 0.02775 ++ {0.0} {} {13.CA} 54.86061 0.85698 0.83499 ++ {0.0} {} 0.0 3.2758 0 {} 0 0 0 >>24 {11.HA} 4.08939 0.01428 0.02041 ++ {0.0} {} {11.CA} 57.86590 0.93924 1.02118 ++ {0.0} {} 0.0 4.6012 0 {} 0 0 0 >>25 {14.HA} 4.11756 0.02464 0.03520 ++ {0.0} {} {14.CA} 57.91269 1.19124 1.46129 ++ {0.0} {} 0.0 5.3146 0 {} 0 0 0 >>26 {18.HA} 4.14678 0.00904 0.01291 ++ {0.0} {} {18.CA} 62.32272 1.00777 0.98014 ++ {0.0} {} 0.0 4.0877 0 {} 0 0 0 >>27 {17.HA} 4.14568 0.00922 0.01844 ++ {0.0} {} {17.CA} 58.21173 0.89886 0.82574 ++ {0.0} {} 0.0 3.8839 0 {} 0 0 0 >>28 {19.HA} 4.38756 0.01320 0.01634 ++ {0.0} {} {19.CA} 53.79148 0.63718 0.36983 ++ {0.0} {} 0.0 2.9585 0 {} 0 0 0 >>29 {1.HA} 4.40487 0.00729 0.01273 ++ {0.0} {} {1.CA} 56.98975 1.08426 0.78369 ++ {0.0} {} 0.0 3.2883 0 {} 0 0 0 >>30 {2.HA} 4.49610 0.02407 0.00802 ++ {0.0} {} {2.CA} 53.09239 0.79720 0.29626 ++ {0.0} {} 0.0 2.5791 0 {} 0 0 0 >>31 {3.HA} 4.48710 0.04029 0.01977 ++ {0.0} {} {3.CA} 64.20408 0.47243 0.67491 ++ {0.0} {} 0.0 2.5965 0 {} 0 0 0 >>32 {4.HA} 4.12921 0.01506 0.02151 ++ {0.0} {} {4.CA} 62.23987 0.64395 0.57256 ++ {0.0} {} 0.0 3.7807 0 {} 0 0 0 >>33 {1.HB2} 3.19708 0.01506 0.02151 ++ {0.0} {} {1.CB} 39.70206 0.72666 0.61738 ++ {0.0} {} 0.0 -2.9206 0 {} 0 0 0 >>34 {1.HB1} 3.18042 0.01020 0.02338 ++ {0.0} {} {1.CB} 39.82284 1.16882 1.25077 ++ {0.0} {} 0.0 -3.6108 0 {} 0 0 0 >>35 {17.HB2} 2.00769 0.01092 0.00959 ++ {0.0} {} {17.CB} 33.02931 0.94726 0.84367 ++ {0.0} {} 0.0 -3.0287 0 {} 0 0 0 >>36 {14.HB2} 1.86500 0.00606 0.00844 ++ {0.0} {} {14.CB} 41.97228 0.95830 0.72155 ++ {0.0} {} 0.0 -2.6943 0 {} 0 0 0 >>37 {2.HB2} 1.61569 0.00748 0.01241 ++ {0.0} {} {2.CB} 41.66824 1.28701 0.82966 ++ {0.0} {} 0.0 -1.9832 0 {} 0 0 0 >>38 {2.HB1} 1.55225 0.01506 0.02151 ++ {0.0} {} {2.CB} 41.95005 0.68684 0.71327 ++ {0.0} {} 0.0 -2.7955 0 {} 0 0 0 >>39 {18.HB} 1.89175 0.01535 0.02035 ++ {0.0} {} {18.CB} 39.61522 1.74699 2.04512 ++ {0.0} {} 0.0 3.0639 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 CA . . 8012.820 Hz . . . 4.692 . . 30483 3 >> 2 . . C 13 CA . . 20831.980 Hz . . . 74.585 . . 30483 3 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_4 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-13C HMQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 N N stop_ _Sample_label $sample_1 _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 30483 >> _Spectral_peak_list.ID 4 >> _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-13C HMQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>label dataset sw sf >>1Hx 15Ny >>hmqc700.nv >>6009.61572266 2000.0 >>500.131988525 50.6839981079 >>1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 15Ny.L 15Ny.P 15Ny.W 15Ny.B 15Ny.E 15Ny.J 15Ny.U vol int stat comment flag0 >>0 {15.H} 8.40561 0.07524 0.03954 ++ {0.0} {} {15.N} 122.54917 0.68632 0.44404 ++ {0.0} {} 0.0 2.9007 0 {} 0 >>1 {8.H} 8.40396 0.03627 0.02329 ++ {0.0} {} {8.N} 121.00221 0.85254 0.55660 ++ {0.0} {} 0.0 2.8908 0 {} 0 >>2 {12.H} 8.34863 0.07524 0.03954 ++ {0.0} {} {12.N} 121.48001 0.68632 0.44404 ++ {0.0} {} 0.0 2.9007 0 {} 0 >>3 {9.H} 8.23330 0.04289 0.02951 ++ {0.0} {} {9.N} 118.35212 0.93332 0.71046 ++ {0.0} {} 0.0 2.3930 0 {} 0 >>4 {11.H} 7.98535 0.11963 0.10981 ++ {0.0} {} {11.N} 119.96641 0.79611 0.71752 ++ {0.0} {} 0.0 2.6756 0 {} 0 >>5 {16.H} 7.95731 0.03323 0.03465 ++ {0.0} {} {16.N} 114.45415 0.74914 0.77525 ++ {0.0} {} 0.0 3.2793 0 {} 0 >>6 {4.H} 7.90209 0.04453 0.06743 ++ {0.0} {} {4.N} 120.29351 0.92938 1.21143 ++ {0.0} {} 0.0 6.3318 0 {} 0 >>7 {17.H} 7.54150 0.04715 0.04829 ++ {0.0} {} {17.N} 117.15364 0.80200 0.81479 ++ {0.0} {} 0.0 3.2180 0 {} 0 >>8 {18.H} 7.64690 0.03768 0.03781 ++ {0.0} {} {18.N} 115.83102 0.64664 0.64873 ++ {0.0} {} 0.0 3.1500 0 {} 0 >>9 {2.H} 7.69334 0.04999 0.02205 ++ {0.0} {} {2.N} 123.79826 0.58027 0.25594 ++ {0.0} {} 0.0 2.0141 0 {} 0 >>10 {14.H} 7.71353 0.03861 0.04545 ++ {0.0} {} {14.N} 120.09924 0.71236 0.81056 ++ {0.0} {} 0.0 3.8162 0 {} 0 >>11 {10.H} 7.73489 0.05470 0.05493 ++ {0.0} {} {10.N} 122.42181 0.84016 0.84192 ++ {0.0} {} 0.0 3.1523 0 {} 0 >>12 {6.H} 7.73318 0.03861 0.04545 ++ {0.0} {} {6.N} 120.43285 0.71236 0.81056 ++ {0.0} {} 0.0 3.8162 0 {} 0 >>13 {5.H} 7.80337 0.04453 0.06743 ++ {0.0} {} {5.N} 121.03149 0.92938 1.21143 ++ {0.0} {} 0.0 6.3318 0 {} 0 >>14 {7.H} 7.83212 0.04453 0.06175 ++ {0.0} {} {7.N} 120.26268 0.92938 1.14429 ++ {0.0} {} 0.0 6.3318 0 {} 0 >>15 {19.H} 7.83574 0.04453 0.06175 ++ {0.0} {} {19.N} 120.24441 0.92938 1.14429 ++ {0.0} {} 0.0 6.3318 0 {} 0 >>16 {13.HN} 7.73604 0.05459 0.05493 ++ {0.0} {} {13.N} 122.43611 0.76378 0.76539 ++ {0.0} {} 0.0 3.1523 0 {} 0 >>17 {19.HN} 7.82711 0.04049 0.06544 ++ {0.0} {} {19.N} 121.40618 0.85310 1.15013 ++ {0.0} {} 0.0 6.3318 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 . . 12019.230 Hz . . . 4.692 . . 30483 4 >> 2 . . N 15 N . . 2000.000 Hz . . . 118.000 . . 30483 4 >> >> stop_ >> >>save_ >> ; save_