data_34239 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Gp36-MPER ; _BMRB_accession_number 34239 _BMRB_flat_file_name bmr34239.str _Entry_type original _Submission_date 2018-02-22 _Accession_date 2018-02-22 _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 D'Ursi 'Anna Maria' . . 2 Grimaldi M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 222 "13C chemical shifts" 71 "15N chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-13 update BMRB 'update entry citation' 2019-03-14 original author 'original release' stop_ _Original_release_date 2018-03-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis of antiviral activity of peptides from MPER of FIV gp36 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30240422 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Grimaldi Manuela . . 2 Stillitano Ilaria . . 3 Amodio Giuseppina . . 4 Santoro Angelo . . 5 Buonocore Michela . . 6 Moltedo Ornella . . 7 Remondelli Paolo . . 8 D'Ursi 'Anna Maria' M. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 13 _Journal_issue 9 _Journal_ISSN 1932-6203 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0204042 _Page_last e0204042 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Envelope glycoprotein gp150' _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 6126.001 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; LQTKDLQQKFYEIILDIEQN NVQGKTGIQQLQKWEDWVRW IGNIPQYLKM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 737 LEU 2 738 GLN 3 739 THR 4 740 LYS 5 741 ASP 6 742 LEU 7 743 GLN 8 744 GLN 9 745 LYS 10 746 PHE 11 747 TYR 12 748 GLU 13 749 ILE 14 750 ILE 15 751 LEU 16 752 ASP 17 753 ILE 18 754 GLU 19 755 GLN 20 756 ASN 21 757 ASN 22 758 VAL 23 759 GLN 24 760 GLY 25 761 LYS 26 762 THR 27 763 GLY 28 764 ILE 29 765 GLN 30 766 GLN 31 767 LEU 32 768 GLN 33 769 LYS 34 770 TRP 35 771 GLU 36 772 ASP 37 773 TRP 38 774 VAL 39 775 ARG 40 776 TRP 41 777 ILE 42 778 GLY 43 779 ASN 44 780 ILE 45 781 PRO 46 782 GLN 47 783 TYR 48 784 LEU 49 785 LYS 50 786 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'isolate Petaluma' 11673 Viruses . Lentivirus FIV env stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . PLASMID pET-31b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2 g/L [U-95% 13C] glucose, 1 g/L [U-98% 15N] ammonium sulfate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . glucose 2 g/L '[U-95% 13C]' 'ammonium sulfate' 1 g/L '[U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version 3 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 900 _Details 'TCI cryoprobe' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details 'TXI probe' save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_3D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY' _Sample_label $sample_1 save_ save_3D_NOESY_13C-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY 13C-HSQC' _Sample_label $sample_1 save_ save_NOESY_15N-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY 15N-HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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 'ionic strength' 0.15 . 'Not defined' pH 7.4 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '3D NOESY' '3D NOESY 13C-HSQC' 'NOESY 15N-HSQC' '3D CBCA(CO)NH' '3D HNCACO' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D HBHA(CO)NH' 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 1 738 2 GLN HA H 4.752 0.011 . 2 738 2 GLN HB2 H 2.615 0.329 . 3 738 2 GLN HB3 H 2.311 0.172 . 4 738 2 GLN CA C 54.736 0.026 . 5 738 2 GLN CB C 30.450 0.000 . 6 739 3 THR H H 8.752 0.128 . 7 739 3 THR HA H 4.290 0.150 . 8 739 3 THR HB H 4.155 0.148 . 9 739 3 THR CA C 65.468 0.000 . 10 739 3 THR CB C 68.366 0.107 . 11 739 3 THR N N 117.073 0.034 . 12 740 4 LYS H H 8.387 0.130 . 13 740 4 LYS HA H 4.217 0.030 . 14 740 4 LYS HB2 H 1.851 0.011 . 15 740 4 LYS HB3 H 1.851 0.011 . 16 740 4 LYS CA C 58.262 0.332 . 17 740 4 LYS CB C 32.055 0.000 . 18 740 4 LYS N N 120.983 0.048 . 19 741 5 ASP H H 7.796 0.028 . 20 741 5 ASP HA H 4.610 0.057 . 21 741 5 ASP HB2 H 2.821 0.014 . 22 741 5 ASP HB3 H 2.821 0.014 . 23 741 5 ASP CA C 56.514 0.020 . 24 741 5 ASP CB C 40.956 0.000 . 25 741 5 ASP N N 119.367 0.042 . 26 742 6 LEU H H 7.741 0.018 . 27 742 6 LEU HA H 4.020 0.010 . 28 742 6 LEU HB2 H 1.677 0.002 . 29 742 6 LEU HB3 H 1.677 0.002 . 30 742 6 LEU HD1 H 0.924 0.021 . 31 742 6 LEU HD2 H 0.924 0.021 . 32 742 6 LEU CA C 58.351 0.000 . 33 742 6 LEU N N 120.066 0.249 . 34 743 7 GLN H H 8.337 0.014 . 35 743 7 GLN HA H 3.833 0.032 . 36 743 7 GLN HB2 H 2.258 0.123 . 37 743 7 GLN HB3 H 2.258 0.123 . 38 743 7 GLN CA C 60.124 0.108 . 39 743 7 GLN CB C 28.693 0.000 . 40 743 7 GLN N N 117.844 0.040 . 41 744 8 GLN H H 7.932 0.006 . 42 744 8 GLN HA H 4.134 0.049 . 43 744 8 GLN HB2 H 2.249 0.023 . 44 744 8 GLN HB3 H 2.249 0.023 . 45 744 8 GLN CA C 58.798 0.074 . 46 744 8 GLN CB C 28.051 0.000 . 47 744 8 GLN N N 117.201 0.081 . 48 745 9 LYS H H 7.929 0.015 . 49 745 9 LYS HA H 4.177 0.014 . 50 745 9 LYS HB2 H 1.983 0.003 . 51 745 9 LYS HB3 H 1.983 0.003 . 52 745 9 LYS HG2 H 1.559 0.045 . 53 745 9 LYS HG3 H 1.559 0.045 . 54 745 9 LYS HD2 H 1.804 0.011 . 55 745 9 LYS HD3 H 1.804 0.011 . 56 745 9 LYS CA C 58.332 0.000 . 57 745 9 LYS N N 118.588 0.338 . 58 746 10 PHE H H 8.368 0.008 . 59 746 10 PHE HA H 4.203 0.028 . 60 746 10 PHE HB2 H 3.135 0.030 . 61 746 10 PHE HB3 H 3.135 0.030 . 62 746 10 PHE HD1 H 7.111 0.000 . 63 746 10 PHE HD2 H 7.111 0.000 . 64 746 10 PHE CA C 61.053 0.583 . 65 746 10 PHE CB C 38.576 0.000 . 66 746 10 PHE N N 111.615 26.639 . 67 747 11 TYR H H 8.128 0.173 . 68 747 11 TYR HA H 4.122 0.020 . 69 747 11 TYR HB2 H 3.189 0.009 . 70 747 11 TYR HB3 H 3.189 0.009 . 71 747 11 TYR HE1 H 7.115 0.037 . 72 747 11 TYR HE2 H 7.115 0.037 . 73 747 11 TYR CA C 61.007 0.006 . 74 747 11 TYR CB C 37.938 0.411 . 75 747 11 TYR CE1 C 92.892 0.000 . 76 747 11 TYR N N 117.472 0.489 . 77 748 12 GLU H H 8.088 0.008 . 78 748 12 GLU HA H 4.010 0.048 . 79 748 12 GLU HB2 H 2.081 0.040 . 80 748 12 GLU HB3 H 2.081 0.040 . 81 748 12 GLU HG2 H 2.337 0.048 . 82 748 12 GLU HG3 H 2.337 0.048 . 83 748 12 GLU CA C 58.059 0.032 . 84 748 12 GLU N N 117.921 0.058 . 85 749 13 ILE H H 7.918 0.013 . 86 749 13 ILE HA H 4.063 0.040 . 87 749 13 ILE HB H 1.896 0.019 . 88 749 13 ILE HG12 H 1.524 0.025 . 89 749 13 ILE HG13 H 1.524 0.025 . 90 749 13 ILE HD1 H 0.793 0.002 . 91 749 13 ILE CA C 59.189 0.000 . 92 749 13 ILE N N 119.996 0.534 . 93 750 14 ILE H H 7.831 0.014 . 94 750 14 ILE HA H 3.825 0.030 . 95 750 14 ILE HB H 1.919 0.006 . 96 750 14 ILE HG12 H 1.266 0.115 . 97 750 14 ILE HG13 H 1.266 0.115 . 98 750 14 ILE HG2 H 1.011 0.000 . 99 750 14 ILE HD1 H 0.830 0.005 . 100 750 14 ILE CA C 60.388 0.000 . 101 750 14 ILE N N 118.343 0.031 . 102 751 15 LEU H H 7.938 0.026 . 103 751 15 LEU HA H 3.999 0.031 . 104 751 15 LEU HB2 H 1.701 0.052 . 105 751 15 LEU HB3 H 1.701 0.052 . 106 751 15 LEU HD1 H 0.807 0.006 . 107 751 15 LEU HD2 H 0.807 0.006 . 108 751 15 LEU CA C 62.522 0.000 . 109 751 15 LEU N N 120.068 0.226 . 110 752 16 ASP H H 7.733 0.020 . 111 752 16 ASP HA H 4.514 0.009 . 112 752 16 ASP HB2 H 2.711 0.062 . 113 752 16 ASP HB3 H 2.711 0.062 . 114 752 16 ASP CA C 56.789 0.099 . 115 752 16 ASP CB C 41.197 0.000 . 116 752 16 ASP N N 119.459 0.180 . 117 753 17 ILE H H 8.003 0.012 . 118 753 17 ILE HA H 3.876 0.027 . 119 753 17 ILE HB H 1.906 0.008 . 120 753 17 ILE HG12 H 1.080 0.000 . 121 753 17 ILE HG13 H 1.080 0.000 . 122 753 17 ILE HG2 H 0.894 0.000 . 123 753 17 ILE CA C 64.227 0.334 . 124 753 17 ILE N N 120.007 0.063 . 125 754 18 GLU H H 8.389 0.022 . 126 754 18 GLU HA H 4.068 0.021 . 127 754 18 GLU HB2 H 2.124 0.020 . 128 754 18 GLU HB3 H 2.124 0.020 . 129 754 18 GLU CA C 58.836 0.055 . 130 754 18 GLU CB C 29.435 0.000 . 131 754 18 GLU N N 121.040 0.018 . 132 755 19 GLN H H 8.221 0.014 . 133 755 19 GLN HA H 4.133 0.008 . 134 755 19 GLN HB2 H 2.152 0.039 . 135 755 19 GLN HB3 H 2.152 0.039 . 136 755 19 GLN CA C 57.850 0.419 . 137 755 19 GLN CB C 28.789 0.000 . 138 755 19 GLN N N 117.395 0.082 . 139 756 20 ASN H H 8.127 0.011 . 140 756 20 ASN HA H 4.663 0.009 . 141 756 20 ASN HB2 H 2.807 0.010 . 142 756 20 ASN HB3 H 2.807 0.010 . 143 756 20 ASN CA C 54.230 0.013 . 144 756 20 ASN CB C 39.125 0.000 . 145 756 20 ASN N N 116.880 0.049 . 146 757 21 ASN H H 8.238 0.022 . 147 757 21 ASN HA H 4.748 0.011 . 148 757 21 ASN HB2 H 2.897 0.021 . 149 757 21 ASN HB3 H 2.730 0.023 . 150 757 21 ASN CA C 53.950 0.033 . 151 757 21 ASN CB C 39.115 0.000 . 152 757 21 ASN N N 118.284 0.024 . 153 758 22 VAL H H 8.047 0.005 . 154 758 22 VAL HA H 4.042 0.023 . 155 758 22 VAL HB H 2.195 0.032 . 156 758 22 VAL HG1 H 0.955 0.015 . 157 758 22 VAL HG2 H 0.955 0.015 . 158 758 22 VAL CA C 63.518 0.004 . 159 758 22 VAL CB C 32.100 0.000 . 160 758 22 VAL N N 119.072 0.190 . 161 759 23 GLN H H 8.405 0.018 . 162 759 23 GLN HA H 4.255 0.019 . 163 759 23 GLN HB2 H 2.104 0.019 . 164 759 23 GLN HB3 H 2.017 0.005 . 165 759 23 GLN CA C 56.755 0.026 . 166 759 23 GLN CB C 28.856 0.000 . 167 759 23 GLN N N 121.028 0.025 . 168 760 24 GLY H H 8.247 0.180 . 169 760 24 GLY HA2 H 4.121 0.197 . 170 760 24 GLY HA3 H 4.121 0.197 . 171 760 24 GLY CA C 45.809 0.027 . 172 760 24 GLY N N 119.734 2.948 . 173 761 25 LYS H H 8.136 0.019 . 174 761 25 LYS HA H 4.188 0.101 . 175 761 25 LYS HB2 H 1.830 0.017 . 176 761 25 LYS HB3 H 1.830 0.017 . 177 761 25 LYS HG2 H 1.335 0.000 . 178 761 25 LYS HG3 H 1.335 0.000 . 179 761 25 LYS CA C 57.020 0.403 . 180 761 25 LYS CB C 33.020 0.000 . 181 761 25 LYS N N 120.069 0.021 . 182 762 26 THR H H 8.101 0.017 . 183 762 26 THR HA H 4.338 0.045 . 184 762 26 THR HB H 4.650 0.175 . 185 762 26 THR CA C 61.134 1.377 . 186 762 26 THR CB C 69.847 0.074 . 187 762 26 THR N N 113.101 0.036 . 188 763 27 GLY H H 8.437 0.035 . 189 763 27 GLY HA2 H 3.963 0.018 . 190 763 27 GLY HA3 H 3.963 0.018 . 191 763 27 GLY CA C 45.914 0.010 . 192 763 27 GLY N N 121.042 2.869 . 193 764 28 ILE H H 8.165 0.026 . 194 764 28 ILE HA H 4.026 0.023 . 195 764 28 ILE HB H 1.909 0.006 . 196 764 28 ILE HG12 H 1.420 0.117 . 197 764 28 ILE HG13 H 1.420 0.117 . 198 764 28 ILE HG2 H 0.894 0.007 . 199 764 28 ILE CA C 59.331 0.000 . 200 764 28 ILE N N 120.090 0.041 . 201 765 29 GLN H H 8.420 0.028 . 202 765 29 GLN HA H 4.098 0.028 . 203 765 29 GLN HB2 H 2.350 0.048 . 204 765 29 GLN HB3 H 2.062 0.023 . 205 765 29 GLN CA C 58.691 0.416 . 206 765 29 GLN CB C 28.690 0.000 . 207 765 29 GLN N N 121.495 0.689 . 208 766 30 GLN H H 8.154 0.012 . 209 766 30 GLN HA H 4.239 0.019 . 210 766 30 GLN HB2 H 2.058 0.017 . 211 766 30 GLN HB3 H 2.058 0.017 . 212 766 30 GLN CA C 57.098 0.076 . 213 766 30 GLN CB C 28.641 0.000 . 214 766 30 GLN N N 118.402 0.464 . 215 767 31 LEU H H 7.877 0.014 . 216 767 31 LEU HA H 4.322 0.024 . 217 767 31 LEU HB2 H 1.738 0.029 . 218 767 31 LEU HB3 H 1.738 0.029 . 219 767 31 LEU HD1 H 0.807 0.038 . 220 767 31 LEU HD2 H 0.807 0.038 . 221 767 31 LEU CA C 62.603 0.000 . 222 767 31 LEU N N 119.893 0.091 . 223 768 32 GLN H H 7.802 0.020 . 224 768 32 GLN HA H 4.437 0.242 . 225 768 32 GLN HB2 H 1.918 0.000 . 226 768 32 GLN HB3 H 1.813 0.019 . 227 768 32 GLN HG2 H 2.191 0.025 . 228 768 32 GLN HG3 H 2.191 0.025 . 229 768 32 GLN CA C 55.532 0.000 . 230 768 32 GLN N N 119.419 0.466 . 231 769 33 LYS H H 7.619 0.028 . 232 769 33 LYS HA H 4.182 0.013 . 233 769 33 LYS HB2 H 1.841 0.007 . 234 769 33 LYS HB3 H 1.841 0.007 . 235 769 33 LYS CA C 57.040 0.183 . 236 769 33 LYS CB C 33.064 0.000 . 237 769 33 LYS N N 116.117 0.021 . 238 770 34 TRP H H 8.023 0.008 . 239 770 34 TRP HA H 4.607 0.112 . 240 770 34 TRP HB2 H 3.411 0.017 . 241 770 34 TRP HB3 H 3.411 0.017 . 242 770 34 TRP HE1 H 10.512 0.027 . 243 770 34 TRP CA C 57.216 0.000 . 244 770 34 TRP N N 114.881 1.668 . 245 770 34 TRP NE1 N 123.999 5.750 . 246 771 35 GLU H H 8.408 0.010 . 247 771 35 GLU HA H 3.865 0.035 . 248 771 35 GLU HB2 H 2.080 0.012 . 249 771 35 GLU HB3 H 2.080 0.012 . 250 771 35 GLU CA C 59.912 0.380 . 251 771 35 GLU CB C 29.285 0.000 . 252 771 35 GLU N N 119.529 0.465 . 253 772 36 ASP H H 8.148 0.015 . 254 772 36 ASP HA H 4.354 0.035 . 255 772 36 ASP HB2 H 2.677 0.005 . 256 772 36 ASP HB3 H 2.293 0.152 . 257 772 36 ASP CA C 56.963 0.211 . 258 772 36 ASP CB C 40.357 0.000 . 259 772 36 ASP N N 118.450 0.051 . 260 773 37 TRP H H 7.932 0.050 . 261 773 37 TRP HA H 4.352 0.100 . 262 773 37 TRP HB2 H 3.537 0.022 . 263 773 37 TRP HB3 H 3.300 0.035 . 264 773 37 TRP HD1 H 7.263 0.000 . 265 773 37 TRP HE1 H 10.424 0.049 . 266 773 37 TRP CA C 61.338 0.060 . 267 773 37 TRP CB C 29.151 0.000 . 268 773 37 TRP N N 120.979 0.203 . 269 773 37 TRP NE1 N 123.126 5.386 . 270 774 38 VAL H H 8.282 0.016 . 271 774 38 VAL HA H 3.626 0.026 . 272 774 38 VAL HB H 2.131 0.000 . 273 774 38 VAL HG1 H 1.052 0.038 . 274 774 38 VAL HG2 H 0.938 0.013 . 275 774 38 VAL CA C 61.411 0.000 . 276 774 38 VAL N N 118.522 0.058 . 277 775 39 ARG H H 8.097 0.005 . 278 775 39 ARG HA H 4.231 0.171 . 279 775 39 ARG N N 119.012 3.595 . 280 776 40 TRP H H 7.865 0.023 . 281 776 40 TRP HA H 4.288 0.023 . 282 776 40 TRP HB2 H 3.389 0.025 . 283 776 40 TRP HB3 H 3.389 0.025 . 284 776 40 TRP HE1 H 10.511 0.018 . 285 776 40 TRP CA C 61.455 0.000 . 286 776 40 TRP N N 120.025 0.009 . 287 776 40 TRP NE1 N 120.539 4.580 . 288 777 41 ILE H H 8.493 0.020 . 289 777 41 ILE HA H 3.648 0.016 . 290 777 41 ILE HB H 2.050 0.075 . 291 777 41 ILE HG12 H 1.484 0.096 . 292 777 41 ILE HG13 H 1.484 0.096 . 293 777 41 ILE HG2 H 0.988 0.012 . 294 777 41 ILE CA C 61.471 0.000 . 295 777 41 ILE N N 118.531 0.039 . 296 778 42 GLY H H 8.073 0.008 . 297 778 42 GLY HA2 H 3.853 0.033 . 298 778 42 GLY HA3 H 3.853 0.033 . 299 778 42 GLY CA C 46.587 0.011 . 300 778 42 GLY N N 114.645 3.808 . 301 779 43 ASN H H 7.412 0.668 . 302 779 43 ASN HA H 4.826 0.022 . 303 779 43 ASN HB2 H 2.756 0.021 . 304 779 43 ASN HB3 H 2.678 0.029 . 305 779 43 ASN CA C 53.260 0.063 . 306 779 43 ASN CB C 39.672 0.000 . 307 779 43 ASN N N 116.699 0.078 . 308 780 44 ILE H H 7.800 0.015 . 309 780 44 ILE HA H 3.783 0.026 . 310 780 44 ILE HB H 2.101 0.000 . 311 780 44 ILE HG2 H 1.663 0.005 . 312 780 44 ILE HD1 H 0.904 0.021 . 313 780 44 ILE CA C 60.065 0.000 . 314 780 44 ILE N N 121.083 0.039 . 315 781 45 PRO HG2 H 2.042 0.000 . 316 781 45 PRO HG3 H 2.042 0.000 . 317 781 45 PRO HD2 H 3.854 0.006 . 318 781 45 PRO HD3 H 3.854 0.006 . 319 782 46 GLN H H 7.946 0.044 . 320 782 46 GLN HA H 3.985 0.029 . 321 782 46 GLN HB2 H 2.021 0.026 . 322 782 46 GLN HB3 H 2.021 0.026 . 323 782 46 GLN CA C 65.547 0.000 . 324 782 46 GLN N N 119.632 0.408 . 325 783 47 TYR H H 7.939 0.011 . 326 783 47 TYR HA H 4.260 0.023 . 327 783 47 TYR HB2 H 3.154 0.034 . 328 783 47 TYR HB3 H 3.154 0.034 . 329 783 47 TYR HE1 H 7.149 0.005 . 330 783 47 TYR HE2 H 7.149 0.005 . 331 783 47 TYR CA C 57.352 0.000 . 332 783 47 TYR CE1 C 92.486 0.000 . 333 783 47 TYR N N 119.882 0.037 . 334 784 48 LEU H H 7.738 0.026 . 335 784 48 LEU HA H 4.134 0.011 . 336 784 48 LEU HB2 H 1.862 0.013 . 337 784 48 LEU HB3 H 1.862 0.013 . 338 784 48 LEU HD1 H 0.872 0.039 . 339 784 48 LEU HD2 H 0.872 0.039 . 340 784 48 LEU CA C 57.971 0.000 . 341 784 48 LEU N N 116.447 0.029 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H-aliphatic 2 N N 3 H HN 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 34239 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 2 >> _Spectral_peak_list.Experiment_name '3D NOESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >> 1 2.192 120.966 8.383 1 U 2.54e+08 0 e 0 132 142 141 >> 2 3.997 120.996 8.412 1 U 1.1e+09 0 e 0 131 142 141 >> 3 2.077 121.030 8.398 1 U 1.3e+09 0 e 0 139 142 141 >> 4 4.502 120.005 8.009 1 U 5.61e+07 0 e 0 93 101 100 >> 5 3.856 120.005 7.999 1 U 2.13e+10 0 e 0 98 101 100 >> 6 2.740 120.005 7.999 1 U 3.06e+08 0 e 0 96 101 100 >> 7 1.918 120.005 8.004 1 U 9.87e+08 0 e 0 99 101 100 >> 8 1.080 120.005 7.995 1 U 3.58e+08 0 e 0 102 101 100 >> 9 0.894 120.005 7.999 1 U 6.62e+08 0 e 0 103 101 100 >> 10 2.131 121.036 8.394 1 U 2.66e+09 0 e 0 109 108 107 >> 11 4.036 117.374 8.215 1 U 1.96e+08 0 e 0 106 114 113 >> 12 4.133 117.374 8.215 1 U 4.97e+10 0 e 0 112 114 113 >> 13 2.131 117.374 8.225 1 U 1.26e+09 0 e 0 115 114 113 >> 14 2.114 117.374 8.225 1 U 5.08e+08 0 e 0 109 114 113 >> 15 4.141 116.907 8.120 1 U 1.74e+09 0 e 0 112 120 119 >> 16 2.106 116.907 8.125 1 U 2.55e+08 0 e 0 115 120 119 >> 17 2.789 116.907 8.129 1 U 7.6e+08 0 e 0 121 120 119 >> 18 4.658 116.907 8.129 1 U 8.65e+08 0 e 0 118 120 119 >> 19 2.816 118.270 8.238 1 U 2.28e+08 0 e 0 121 128 127 >> 20 4.763 118.270 8.238 1 U 2.65e+09 0 e 0 124 128 127 >> 21 4.662 118.270 8.233 1 U -2.91e+08 0 e 0 118 128 127 >> 22 4.750 119.108 8.044 1 U 1.04e+09 0 e 0 124 134 133 >> 23 2.881 119.108 8.049 1 U 1.36e+08 0 e 0 125 134 133 >> 24 2.756 119.108 8.049 1 U 1.85e+08 0 e 0 126 134 133 >> 25 4.082 119.108 8.049 1 U 4.84e+10 0 e 0 131 134 133 >> 26 2.157 119.108 8.053 1 U 1.45e+09 0 e 0 132 134 133 >> 27 0.969 119.088 8.050 1 U 1.46e+09 0 e 0 135 134 133 >> 28 2.013 121.047 8.399 1 U 2e+09 0 e 0 140 142 141 >> 29 0.928 121.047 8.394 1 U 9.92e+08 0 e 0 135 142 141 >> 30 4.240 120.603 8.309 1 U 5.44e+08 0 e 0 146 145 144 >> 31 4.332 113.124 8.098 1 U 1.42e+09 0 e 0 156 159 158 >> 32 4.730 113.124 8.098 1 U 1.38e+09 0 e 0 157 159 158 >> 33 3.967 121.807 8.430 1 U -1.15e+08 0 e 0 163 162 161 >> 34 4.024 120.131 8.160 1 U 1.91e+09 0 e 0 165 168 167 >> 35 1.916 120.107 8.161 1 U 8.69e+08 0 e 0 166 168 167 >> 36 1.468 120.107 8.156 1 U 4.66e+08 0 e 0 169 168 167 >> 37 0.901 120.107 8.156 1 U 4.36e+08 0 e 0 170 168 167 >> 38 4.728 121.807 8.426 1 U 5.24e+09 0 e 0 157 162 161 >> 39 4.736 120.107 8.156 1 U 7.42e+08 0 e 0 157 168 167 >> 40 4.221 119.401 7.774 1 U 2.13e+06 0 e 0 14 22 21 >> 41 4.671 119.348 7.777 1 U 1.4e+10 0 e 0 20 22 21 >> 42 2.834 119.308 7.793 1 U 1.62e+10 0 e 0 23 22 21 >> 43 4.019 120.140 7.741 1 U 2.63e+09 0 e 0 25 27 26 >> 44 4.604 120.173 7.738 1 U 3.05e+09 0 e 0 20 27 26 >> 45 2.822 120.173 7.738 1 U 3.01e+08 0 e 0 23 27 26 >> 46 1.675 120.156 7.743 1 U 5.48e+07 0 e 0 28 27 26 >> 47 0.903 120.173 7.738 1 U 5.09e+08 0 e 0 29 27 26 >> 48 3.822 117.845 8.340 1 U 1.25e+09 0 e 0 32 34 33 >> 49 2.154 117.845 8.336 1 U 3.07e+08 0 e 0 35 34 33 >> 50 4.008 117.845 8.345 1 U 1.42e+09 0 e 0 25 34 33 >> 51 2.254 117.845 8.345 1 U 1.58e+09 0 e 0 41 34 33 >> 52 1.679 117.845 8.345 1 U 4.57e+07 0 e 0 28 34 33 >> 53 4.133 117.204 7.932 1 U 7.85e+08 0 e 0 38 40 39 >> 54 3.804 117.204 7.931 1 U 6.11e+08 0 e 0 32 40 39 >> 55 2.236 117.204 7.931 1 U 2.57e+09 0 e 0 41 40 39 >> 56 4.061 118.647 7.928 1 U 2.58e+09 0 e 0 38 45 44 >> 57 4.175 118.647 7.928 1 U -3.78e+08 0 e 0 43 45 44 >> 58 2.227 118.647 7.923 1 U 1.11e+08 0 e 0 41 45 44 >> 59 1.984 118.647 7.913 1 U 1.49e+08 0 e 0 46 45 44 >> 60 1.794 118.647 7.928 1 U 1.6e+08 0 e 0 47 45 44 >> 61 1.590 118.647 7.923 1 U 1.79e+07 0 e 0 48 45 44 >> 62 2.760 119.410 7.721 1 U 3.47e+09 0 e 0 96 95 94 >> 63 1.643 119.410 7.725 1 U 5.99e+08 0 e 0 89 95 94 >> 64 3.940 119.410 7.726 1 U 1.78e+09 0 e 0 86 95 94 >> 65 4.518 119.410 7.725 1 U 9.93e+09 0 e 0 93 95 94 >> 66 3.866 121.030 8.390 1 U 4.38e+08 0 e 0 98 108 107 >> 67 4.761 116.907 8.130 1 U 3.32e+08 0 e 0 124 120 119 >> 68 2.109 119.108 8.044 1 U 2.03e+08 0 e 0 139 134 133 >> 69 2.213 121.047 8.394 1 U 1.98e+09 0 e 0 132 142 141 >> 70 4.106 121.047 8.400 1 U -5.62e+07 0 e 0 106 108 107 >> 71 4.294 121.047 8.403 1 U 4.68e+09 0 e 0 138 142 141 >> 72 3.989 121.698 8.427 1 U -1.13e+08 0 e 0 165 177 176 >> 73 4.113 121.698 8.417 1 U 3.65e+10 0 e 0 173 177 176 >> 74 4.249 118.511 8.144 1 U 1.19e+10 0 e 0 181 183 182 >> 75 2.084 121.698 8.412 1 U 1e+10 0 e 0 174 177 176 >> 76 2.084 118.241 8.157 1 U 1.81e+10 0 e 0 184 183 182 >> 77 2.050 119.858 7.872 1 U -4.93e+08 0 e 0 184 188 187 >> 78 0.845 119.858 7.883 1 U 6.7e+08 0 e 0 190 188 187 >> 79 1.718 119.858 7.891 1 U 9.91e+09 0 e 0 189 188 187 >> 80 3.856 119.396 8.412 1 U 5.96e+08 0 e 0 213 215 214 >> 81 2.074 119.396 8.412 1 U 1.28e+09 0 e 0 216 215 214 >> 82 2.097 118.455 8.151 1 U 1.81e+10 0 e 0 216 223 222 >> 83 2.435 118.455 8.142 1 U 2.29e+09 0 e 0 221 223 222 >> 84 2.673 118.455 8.128 1 U -1.36e+06 0 e 0 220 223 222 >> 85 4.311 118.455 8.139 1 U -2.82e+06 0 e 0 219 223 222 >> 86 4.322 121.040 7.936 1 U -1.15e+08 0 e 0 228 233 232 >> 87 4.379 121.040 7.941 1 U 2.79e+09 0 e 0 219 233 232 >> 88 3.552 121.040 7.941 1 U 2.88e+09 0 e 0 229 233 232 >> 89 3.290 121.040 7.936 1 U 5.8e+08 0 e 0 230 233 232 >> 90 2.673 121.040 7.936 1 U 1.17e+09 0 e 0 220 233 232 >> 91 2.098 121.040 7.936 1 U 4.84e+08 0 e 0 221 233 232 >> 92 2.131 118.517 8.277 1 U 2.91e+06 0 e 0 238 240 239 >> 93 1.015 118.517 8.277 1 U 7.2e+08 0 e 0 241 240 239 >> 94 0.919 118.517 8.282 1 U 2.84e+09 0 e 0 242 240 239 >> 95 3.642 118.517 8.268 1 U 2.7e+09 0 e 0 237 240 239 >> 96 4.109 117.946 8.094 1 U 1.84e+07 0 e 0 59 67 66 >> 97 3.994 117.946 8.089 1 U -2.92e+06 0 e 0 65 67 66 >> 98 3.197 117.946 8.094 1 U 6.08e+08 0 e 0 62 67 66 >> 99 2.289 117.946 8.089 1 U 1.83e+09 0 e 0 69 67 66 >> 100 2.049 117.946 8.089 1 U -1.88e+06 0 e 0 68 67 66 >> 101 3.191 117.710 8.196 1 U 2.49e+09 0 e 0 62 61 60 >> 102 4.087 117.710 8.197 1 U 4.56e+10 0 e 0 59 61 60 >> ##103 2.150 117.710 8.220 1 U 1.94e+10 0 e 0 68 61 60 >> 104 4.113 118.490 8.372 1 U -2.07e+09 0 e 0 59 53 52 >> 105 4.203 118.490 8.367 1 U -7.84e+08 0 e 0 51 53 52 >> 106 3.124 118.490 8.363 1 U 2.37e+08 0 e 0 54 53 52 >> 107 1.979 118.490 8.367 1 U 8.64e+08 0 e 0 46 53 52 >> 108 3.647 118.536 8.488 1 U 3.63e+09 0 e 0 256 259 258 >> 109 2.103 118.536 8.488 1 U 9.46e+08 0 e 0 257 259 258 >> 110 1.005 118.536 8.497 1 U 5.77e+08 0 e 0 261 259 258 >> 111 3.856 116.070 8.065 1 U 3.97e+09 0 e 0 265 264 263 >> 112 2.103 116.070 8.079 1 U 6.8e+08 0 e 0 257 264 263 >> 113 3.809 116.736 7.586 1 U 4.99e+09 0 e 0 265 272 271 >> 114 4.825 116.736 7.582 1 U 6.1e+08 0 e 0 268 272 271 >> 115 2.782 116.736 7.582 1 U 8.46e+08 0 e 0 269 272 271 >> 116 2.659 116.736 7.586 1 U 7.49e+08 0 e 0 270 272 271 >> 117 3.773 121.075 7.801 1 U 5.31e+09 0 e 0 274 277 276 >> 118 2.101 121.075 7.787 1 U 1.45e+09 0 e 0 275 277 276 >> 119 1.668 121.075 7.796 1 U 7.78e+08 0 e 0 279 277 276 >> 120 0.875 121.075 7.782 1 U 1.22e+09 0 e 0 278 277 276 >> 121 1.843 116.451 7.730 1 U 6.14e+08 0 e 0 300 299 298 >> 122 0.895 116.451 7.734 1 U 3.2e+08 0 e 0 301 299 298 >> 123 4.266 119.875 7.950 1 U 5.64e+09 0 e 0 289 293 292 >> 124 3.983 119.875 7.931 1 U 6.28e+09 0 e 0 283 293 292 >> 125 3.128 119.875 7.955 1 U 1.52e+09 0 e 0 294 293 292 >> 126 2.031 119.875 7.936 1 U 1.63e+10 0 e 0 286 293 292 >> ##127 1.873 119.875 7.950 1 U 1.02e+09 0 e 0 300 293 292 >> 128 3.988 119.481 7.927 1 U 3.33e+10 0 e 0 283 285 284 >> 129 3.848 119.481 7.931 1 U -1.76e+04 0 e 0 280 285 284 >> 130 3.114 119.481 7.945 1 U 1.8e+09 0 e 0 294 285 284 >> 131 2.027 119.481 7.941 1 U 1.82e+10 0 e 0 286 285 284 >> 132 4.361 119.909 7.872 1 U 2.43e+09 0 e 0 186 188 187 >> 133 3.420 120.029 7.865 1 U 8.84e+09 0 e 0 254 252 251 >> ##134 1.943 120.029 7.860 1 U 1.91e+10 0 e 0 257 252 251 >> 135 3.950 120.200 7.936 1 U -7.35e+06 0 e 0 65 74 73 >> 136 1.871 120.200 7.932 1 U -5.1e+07 0 e 0 72 74 73 >> 137 1.550 120.200 7.923 1 U -5.35e+05 0 e 0 76 74 73 >> 138 0.793 120.200 7.927 1 U 1.59e+08 0 e 0 75 74 73 >> 139 1.913 118.352 7.819 1 U 1.05e+09 0 e 0 79 81 80 >> 140 1.151 118.352 7.838 1 U 1.65e+09 0 e 0 83 81 80 >> 141 0.835 118.352 7.828 1 U 8.54e+08 0 e 0 82 81 80 >> 142 1.011 118.352 7.828 1 U -1.08e+07 0 e 0 84 81 80 >> 143 3.790 118.352 7.828 1 U -1.72e+06 0 e 0 78 81 80 >> 144 1.638 120.132 7.936 1 U 1.92e+10 0 e 0 89 88 87 >> 145 0.801 120.132 7.920 1 U 2.73e+08 0 e 0 90 88 87 >> 146 3.985 120.132 7.941 1 U 5.55e+06 0 e 0 86 88 87 >> 147 1.833 116.127 7.604 1 U 5.59e+09 0 e 0 203 202 201 >> 148 1.832 119.190 7.790 1 U 7.57e+10 0 e 0 194 196 195 >> 149 1.839 120.996 8.407 1 U 4.53e+08 0 e 0 17 16 15 >> 150 7.924 120.996 8.391 1 U 4.04e+08 0 e 0 232 215 214 >> 151 7.985 118.536 8.359 1 U 1.35e+09 0 e 0 44 53 52 >> 152 8.037 119.396 8.417 1 U 5.69e+06 0 e 0 207 215 214 >> 153 8.463 119.396 7.786 1 U 4.46e+08 0 e 0 15 22 21 >> 154 8.263 121.807 8.426 1 U 4.01e+08 0 e 0 167 162 161 >> 155 8.294 121.698 8.412 1 U 6.35e+08 0 e 0 144 162 161 >> 156 8.050 121.047 8.395 1 U 3.71e+08 0 e 0 133 142 141 >> 157 7.815 121.030 7.933 1 U 3.88e+08 0 e 0 276 285 284 >> 158 7.598 121.030 7.794 1 U 1.94e+08 0 e 0 201 196 195 >> 159 7.912 117.840 8.341 1 U -2.68e+09 0 e 0 39 34 33 >> 160 7.795 117.857 8.341 1 U 4.95e+09 0 e 0 21 34 33 >> 161 7.710 117.862 8.339 1 U -2.77e+09 0 e 0 26 34 33 >> 162 7.942 117.845 8.088 1 U 7.78e+08 0 e 0 87 67 66 >> 163 8.349 117.920 8.216 1 U 2.43e+10 0 e 0 52 61 60 >> 164 8.194 117.845 8.093 1 U 3.76e+10 0 e 0 60 67 66 >> 165 8.372 117.845 8.097 1 U -2.32e+05 0 e 0 52 67 66 >> 166 7.937 118.517 8.143 1 U 9.14e+08 0 e 0 232 223 222 >> 167 8.389 118.517 8.143 1 U 2.14e+08 0 e 0 214 223 222 >> 168 7.850 118.517 8.482 1 U -1.02e+09 0 e 0 251 259 258 >> 169 8.455 118.270 8.097 1 U 8.18e+07 0 e 0 258 244 243 >> 170 8.220 118.270 8.028 1 U 4.51e+08 0 e 0 127 134 133 >> 171 8.072 117.710 8.201 1 U 1.19e+09 0 e 0 66 61 60 >> 172 7.902 117.710 8.084 1 U 2.89e+08 0 e 0 73 67 66 >> 173 7.933 117.710 8.345 1 U 1.74e+08 0 e 0 39 34 33 >> 174 8.137 117.408 8.215 1 U 4.32e+10 0 e 0 119 114 113 >> 175 8.011 117.408 8.210 1 U -1.45e+04 0 e 0 100 114 113 >> 176 7.811 117.408 7.932 1 U 2.58e+08 0 e 0 26 40 39 >> 177 7.824 118.241 7.917 1 U 2.19e+08 0 e 0 80 74 73 >> 178 8.055 118.241 7.830 1 U 7.13e+07 0 e 0 66 81 80 >> 179 8.389 118.241 8.160 1 U 4.6e+09 0 e 0 176 183 182 >> 180 8.050 116.907 8.120 1 U 1.72e+09 0 e 0 100 120 119 >> 181 8.246 116.907 8.129 1 U 2.22e+09 0 e 0 127 120 119 >> 182 8.355 116.907 8.134 1 U -1.41e+09 0 e 0 107 120 119 >> 183 8.472 119.108 8.048 1 U -1.72e+07 0 e 0 141 134 133 >> 184 8.250 119.108 8.048 1 U -2.77e+07 0 e 0 127 134 133 >> 185 8.132 119.108 8.408 1 U 9.38e+07 0 e 0 167 177 176 >> 186 8.221 117.946 8.089 1 U 1.28e+11 0 e 0 60 67 66 >> 187 7.930 117.946 8.336 1 U 2.19e+08 0 e 0 39 34 33 >> 188 7.748 119.396 7.935 1 U 2.14e+08 0 e 0 94 88 87 >> 189 7.995 119.396 7.712 1 U 2.22e+08 0 e 0 100 95 94 >> 190 7.849 116.907 7.931 1 U 1.39e+08 0 e 0 21 40 39 >> 191 7.610 116.070 8.065 1 U 2.98e+08 0 e 0 271 264 263 >> 192 7.800 116.070 7.620 1 U 2.15e+08 0 e 0 195 202 201 >> 193 7.865 118.455 8.277 1 U 9.45e+08 0 e 0 251 240 239 >> 194 8.343 117.204 7.928 1 U 5.57e+08 0 e 0 33 40 39 >> #195 8.444 117.204 7.936 1 U -2.51e+08 0 e 0 53 40 39 >> 196 8.419 117.204 8.227 1 U 1.47e+08 0 e 0 107 114 113 >> 197 7.916 116.451 7.738 1 U 2.36e+08 0 e 0 284 299 298 >> 198 7.934 116.451 7.564 1 U 5.37e+08 0 e 0 284 272 271 >> 199 7.942 116.736 7.593 1 U 7.54e+08 0 e 0 284 272 271 >> 200 8.306 116.736 8.131 1 U 1.96e+08 0 e 0 127 120 119 >> 201 8.177 120.249 7.905 1 U -3.05e+08 0 e 0 167 188 187 >> 202 7.780 120.107 7.999 1 U 3.69e+08 0 e 0 94 101 100 >> 203 8.432 120.107 7.732 1 U -1.04e+09 0 e 0 107 95 94 >> 204 4.616 120.542 8.097 1 U 1.04e+09 0 e 0 228 244 243 >> 205 3.370 120.542 8.106 1 U 9.33e+08 0 e 0 230 244 243 >> 206 8.032 120.542 8.094 1 U 2.33e+09 0 e 0 232 244 243 >> 207 8.262 120.542 8.102 1 U 4.51e+08 0 e 0 239 244 243 >> 208 8.276 120.005 7.993 1 U 6.11e+08 0 e 0 113 101 100 >> 209 8.529 120.005 7.857 1 U 4.7e+08 0 e 0 258 252 251 >> 210 8.355 120.005 7.739 1 U 2.35e+08 0 e 0 33 27 26 >> 211 7.926 120.005 7.743 1 U 7.93e+08 0 e 0 39 27 26 >> 212 7.790 119.779 8.000 1 U 4.64e+07 0 e 0 94 101 100 >> 213 8.116 119.875 7.867 1 U 5.85e+07 0 e 0 182 188 187 >> 214 7.694 119.875 7.869 1 U 4.71e+06 0 e 0 201 188 187 >> 215 7.829 119.875 7.919 1 U 2.01e+11 0 e 0 298 293 292 >> 216 7.720 119.974 7.943 1 U 1.65e+11 0 e 0 298 285 284 >> 217 7.942 118.352 8.265 1 U 2.29e+08 0 e 0 232 240 239 >> 218 3.398 119.410 8.421 1 U 5.84e+08 0 e 0 210 215 214 >> 219 4.659 117.408 8.210 1 U 4.37e+08 0 e 0 118 114 113 >> 220 2.506 117.204 7.927 1 U 6.54e+09 0 e 0 35 40 39 >> 221 4.572 117.204 7.932 1 U 2.83e+08 0 e 0 20 40 39 >> 222 4.124 116.451 7.734 1 U 1.78e+09 0 e 0 297 299 298 >> 223 4.710 114.288 8.034 1 U 1.82e+08 0 e 0 205 208 207 >> 224 1.855 113.124 8.102 1 U 4.93e+08 0 e 0 152 159 158 >> #225 4.716 121.698 8.425 1 U 4.02e+09 0 e 0 157 177 176 >> 226 2.324 121.698 8.417 1 U 2.58e+06 0 e 0 174 177 176 >> 227 0.884 121.698 8.417 1 U 9.87e+09 0 e 0 170 177 176 >> 228 0.825 117.710 8.206 1 U 2.7e+09 0 e 0 82 61 60 >> 229 4.045 118.352 7.828 1 U -1.62e+08 0 e 0 71 81 80 >> 230 4.746 117.060 8.818 1 U 4.81e+08 0 e 0 3 11 10 >> 231 8.459 119.308 7.723 1 U 2.43e+07 0 e 0 15 27 26 >> 232 8.706 119.321 7.793 1 U 1.54e+09 0 e 0 10 22 21 >> 233 7.899 119.408 7.746 1 U 4.61e+10 0 e 0 21 27 26 >> 234 4.147 119.406 7.776 1 U 2.52e+09 0 e 0 38 22 21 >> 235 4.176 119.349 7.787 1 U 6.25e+09 0 e 0 38 22 21 >> 236 7.920 117.710 8.201 1 U -1.07e+08 0 e 0 73 61 60 >> 237 8.276 117.204 7.923 1 U -1.04e+08 0 e 0 33 45 44 >> 238 8.002 118.352 7.828 1 U 5.37e+08 0 e 0 87 81 80 >> 239 8.171 120.201 7.937 1 U 1.29e+06 0 e 0 222 233 232 >> 240 8.010 120.232 7.876 1 U 1.76e+11 0 e 0 100 88 87 >> 241 8.242 121.047 8.395 1 U 1.46e+10 0 e 0 144 142 141 >> 242 3.963 120.002 8.158 1 U 6.27e+09 0 e 0 163 168 167 >> 243 8.159 121.807 8.430 1 U -5.42e+08 0 e 0 158 162 161 >> 244 7.822 119.909 7.862 1 U -3.24e+07 0 e 0 195 188 187 >> 245 7.946 120.542 8.098 1 U -1.88e+08 0 e 0 251 244 243 >> 246 7.824 116.736 7.585 1 U 9.98e+08 0 e 0 276 272 271 >> 247 8.129 119.875 7.949 1 U 1.61e+11 0 e 0 284 293 292 >> 248 4.201 117.710 8.201 1 U 1.07e+07 0 e 0 51 61 60 >> 249 3.849 120.132 7.945 1 U 6.96e+09 0 e 0 78 88 87 >> 250 4.106 120.072 8.160 1 U 8.02e+08 0 e 0 149 151 150 >> 251 3.936 120.072 8.155 1 U -3.63e+07 0 e 0 146 151 150 >> 252 4.380 121.807 8.435 1 U 5.03e+10 0 e 0 156 162 161 >> 253 4.114 118.241 8.165 1 U 1.18e+04 0 e 0 173 183 182 >> 254 4.253 119.909 7.869 1 U 3.84e+09 0 e 0 181 188 187 >> 255 4.670 119.293 7.797 1 U 3.71e+09 0 e 0 192 196 195 >> 256 4.297 119.293 7.802 1 U 3.01e+08 0 e 0 186 196 195 >> 257 1.918 119.293 7.801 1 U -7.18e+09 0 e 0 193 196 195 >> 258 4.202 116.127 7.600 1 U 3.64e+08 0 e 0 200 202 201 >> 259 4.119 116.127 7.621 1 U 4.12e+08 0 e 0 192 202 201 >> 260 4.297 118.517 8.282 1 U 2.61e+08 0 e 0 228 240 239 >> 261 4.071 120.029 7.863 1 U 1e+10 0 e 0 245 252 251 >> 262 4.320 118.536 8.480 1 U 1.27e+08 0 e 0 247 259 258 >> 263 3.654 116.070 8.063 1 U 3.63e+05 0 e 0 256 264 263 >> 264 3.884 117.408 8.206 1 U 1.1e+06 0 e 0 98 114 113 >> 265 8.389 118.270 8.258 1 U 1.39e+09 0 e 0 141 128 127 >> 266 8.350 120.072 8.007 1 U 1.06e+09 0 e 0 107 101 100 >> 267 8.350 119.108 8.044 1 U -4.89e+08 0 e 0 144 134 133 >> 268 4.047 120.634 8.309 1 U -2.69e+09 0 e 0 131 145 144 >> 269 4.227 120.072 8.155 1 U -1.06e+10 0 e 0 138 151 150 >> 270 4.514 117.408 8.215 1 U 1.14e+08 0 e 0 93 114 113 >> 271 3.940 116.907 8.120 1 U 6.18e+08 0 e 0 98 120 119 >> 272 4.214 120.200 7.923 1 U 2.89e+10 0 e 0 51 74 73 >> 273 4.145 118.352 7.824 1 U 6.35e+08 0 e 0 59 81 80 >> 274 4.070 120.132 7.940 1 U 9.53e+09 0 e 0 65 88 87 >> 275 3.905 121.075 7.780 1 U 1.85e+09 0 e 0 265 277 276 >> 276 3.758 119.481 7.927 1 U 2.1e+10 0 e 0 274 285 284 >> 277 3.758 119.875 7.936 1 U 1.08e+10 0 e 0 274 293 292 >> 278 4.845 121.075 7.780 1 U 1.09e+09 0 e 0 268 277 276 >> 279 4.240 116.451 7.734 1 U 4.98e+07 0 e 0 289 299 298 >> 280 4.158 118.490 8.372 1 U 6.28e+09 0 e 0 43 53 52 >> 281 4.019 118.647 7.931 1 U -2.06e+07 0 e 0 25 45 44 >> 282 4.245 117.845 8.332 1 U 3.48e+06 0 e 0 14 34 33 >> 283 8.359 117.946 8.089 1 U -3.02e+08 0 e 0 52 67 66 >> 284 7.950 120.200 7.883 1 U 5.99e+08 0 e 0 87 74 73 >> 285 4.210 117.946 8.093 1 U 4.53e+10 0 e 0 51 67 66 >> 286 4.104 120.200 7.927 1 U 8.03e+09 0 e 0 59 74 73 >> 287 3.951 118.352 7.828 1 U 1.41e+09 0 e 0 65 81 80 >> 288 4.009 120.132 7.953 1 U 9.57e+09 0 e 0 71 88 87 >> 289 4.480 120.173 7.752 1 U 1.09e+08 0 e 0 8 27 26 >> 290 4.010 120.005 8.003 1 U -1.29e+08 0 e 0 86 101 100 >> 291 4.066 120.072 8.155 1 U -1.12e+09 0 e 0 131 151 150 >> 292 4.245 113.124 8.098 1 U 1.19e+08 0 e 0 138 159 158 >> 293 4.380 117.845 8.336 1 U 3.48e+09 0 e 0 8 34 33 >> 294 4.262 117.204 7.940 1 U -6.97e+05 0 e 0 14 40 39 >> 295 4.727 118.647 7.914 1 U 1.37e+08 0 e 0 20 45 44 >> 296 3.589 118.536 8.490 1 U -1.28e+05 0 e 0 237 259 258 >> 297 4.402 118.536 8.473 1 U 2.43e+08 0 e 0 245 259 258 >> 298 4.049 116.070 8.076 1 U 7.96e+08 0 e 0 245 264 263 >> 299 8.072 120.029 7.846 1 U -2.24e+05 0 e 0 263 252 251 >> 300 4.027 118.241 8.162 1 U 2.54e+10 0 e 0 165 183 182 >> 301 4.136 119.909 7.874 1 U -1.33e+08 0 e 0 173 188 187 >> 302 4.197 119.293 7.788 1 U 7.53e+09 0 e 0 181 196 195 >> 303 7.868 119.293 8.032 1 U 3.93e+08 0 e 0 195 208 207 >> 304 3.933 121.698 8.421 1 U 2.09e+10 0 e 0 163 177 176 >> 305 4.071 116.907 8.120 1 U -6.65e+06 0 e 0 106 120 119 >> 306 4.423 113.124 8.098 1 U 3.44e+08 0 e 0 146 159 158 >> 307 3.997 119.909 7.865 1 U 1.05e+08 0 e 0 165 188 187 >> 308 4.101 119.293 7.788 1 U 9.93e+09 0 e 0 173 196 195 >> 309 4.166 118.455 8.147 1 U -3.98e+06 0 e 0 200 223 222 >> 310 4.697 118.455 8.143 1 U 4.21e+10 0 e 0 205 223 222 >> 311 3.649 121.075 7.784 1 U 3.72e+09 0 e 0 256 277 276 >> 312 4.732 120.634 8.309 1 U 5.64e+08 0 e 0 124 145 144 >> 313 1.866 119.410 7.799 1 U 3.12e+07 0 e 0 17 22 21 >> 314 1.770 119.410 7.729 1 U 1.62e+10 0 e 0 89 95 94 >> 315 2.831 119.410 7.790 1 U 1.21e+09 0 e 0 23 22 21 >> ##316 3.092 118.647 7.936 1 U 1.82e+08 0 e 0 54 45 44 >> 317 0.961 118.270 8.267 1 U 6.35e+08 0 e 0 135 128 127 >> 318 0.952 117.845 8.340 1 U 2.6e+08 0 e 0 29 34 33 >> ##319 0.944 118.455 8.152 1 U 1.81e+09 0 e 0 242 223 222 >> 320 4.122 121.807 8.430 1 U 1.22e+10 0 e 0 149 162 161 >> 321 7.589 121.075 7.793 1 U 2.16e+08 0 e 0 271 277 276 >> 322 7.920 120.173 7.747 1 U 7e+08 0 e 0 44 27 26 >> 323 8.398 120.005 8.007 1 U 2.51e+08 0 e 0 107 101 100 >> 324 3.788 119.410 7.729 1 U 9.16e+08 0 e 0 78 95 94 >> 325 3.797 118.517 8.278 1 U 7.85e+08 0 e 0 213 240 239 >> 326 7.894 118.455 8.143 1 U 6.17e+08 0 e 0 187 183 182 >> 327 1.848 118.455 8.143 1 U 2.14e+05 0 e 0 203 223 222 >> 328 2.153 118.270 8.249 1 U 1.38e+10 0 e 0 115 128 127 >> 329 7.829 118.270 8.154 1 U 4.91e+08 0 e 0 195 183 182 >> 330 8.511 117.845 8.340 1 U 3.34e+08 0 e 0 10 34 33 >> 331 1.822 117.845 8.332 1 U 2.75e+08 0 e 0 47 34 33 >> 332 1.544 117.845 8.340 1 U 7.67e+07 0 e 0 48 34 33 >> ##333 1.900 117.946 8.089 1 U 4.19e+07 0 e 0 72 67 66 >> ##334 2.588 117.946 8.089 1 U 7.94e+08 0 e 0 96 67 66 >> 335 2.261 117.408 8.232 1 U 1.22e+09 0 e 0 132 114 113 >> ##336 2.080 117.204 7.927 1 U 1.87e+09 0 e 0 68 40 39 >> 337 2.385 117.204 7.936 1 U 1.72e+09 0 e 0 69 40 39 >> 338 2.897 116.907 8.125 1 U 8.25e+08 0 e 0 125 120 119 >> 339 0.981 116.070 8.071 1 U 5.32e+08 0 e 0 261 264 263 >> 340 0.914 116.665 7.583 1 U 0 0 - 0 278 272 271 >> 341 3.672 116.736 7.594 1 U 1.44e+09 0 e 0 256 272 271 >> #342 1.259 113.124 8.098 1 U 2.26e+08 0 e 0 169 159 158 >> 343 0.922 120.996 8.391 1 U 2.77e+09 0 e 0 29 16 15 >> 344 4.227 120.996 8.387 1 U 1.37e+10 0 e 0 14 16 15 >> 345 3.400 119.875 7.867 1 U 1.39e+09 0 e 0 210 188 187 >> ##346 2.190 119.396 8.412 1 U 1.21e+09 0 e 0 221 215 214 >> 347 4.565 119.396 8.412 1 U 1.52e+08 0 e 0 192 215 214 >> 348 7.811 116.127 7.621 1 U 1.82e+08 0 e 0 195 202 201 >> 349 2.035 118.352 7.828 1 U 1.2e+08 0 e 0 68 81 80 >> 350 1.557 120.029 7.916 1 U 3.73e+09 0 e 0 76 74 73 >> ##351 1.809 120.029 7.742 1 U 5.03e+09 0 e 0 152 145 144 >> 352 0.965 120.029 7.742 1 U 1.17e+09 0 e 0 135 145 144 >> ##353 0.904 119.481 7.931 1 U 5.56e+08 0 e 0 301 285 284 >> ##354 1.870 119.481 7.936 1 U 1.9e+10 0 e 0 300 285 284 >> 355 4.401 120.542 8.089 1 U 8.62e+08 0 e 0 245 244 243 >> 356 8.389 117.204 7.932 1 U 4.44e+08 0 e 0 52 40 39 >> 357 8.194 118.647 7.923 1 U 1.94e+08 0 e 0 60 45 44 >> 358 7.946 117.710 8.193 1 U 8.84e+07 0 e 0 44 61 60 >> 359 7.933 118.490 8.372 1 U 4.71e+08 0 e 0 39 53 52 >> 360 3.832 118.490 8.376 1 U 4.16e+08 0 e 0 32 53 52 >> 361 7.824 119.410 7.729 1 U 4.48e+10 0 e 0 80 95 94 >> 362 4.088 119.410 7.721 1 U 2.71e+09 0 e 0 71 95 94 >> 363 4.662 119.108 8.044 1 U 9.84e+08 0 e 0 118 134 133 >> 364 8.111 121.807 8.417 1 U 8.84e+07 0 e 0 150 162 161 >> 365 8.333 121.807 8.422 1 U 8.69e+08 0 e 0 144 162 161 >> 366 8.111 120.107 8.165 1 U 1.07e+09 0 e 0 150 168 167 >> 367 4.140 117.710 8.206 1 U 1.05e+10 0 e 0 38 61 60 >> 368 4.166 117.946 8.085 1 U 1.32e+10 0 e 0 43 67 66 >> 369 4.040 121.030 8.394 1 U 9.98e+09 0 e 0 86 108 107 >> 370 4.649 121.047 8.403 1 U 7.93e+09 0 e 0 118 142 141 >> 371 4.266 121.807 8.430 1 U 1.23e+10 0 e 0 146 162 161 >> 372 4.310 120.542 8.089 1 U 1.8e+08 0 e 0 219 244 243 >> 373 8.163 119.108 8.057 1 U 2.6e+09 0 e 0 119 134 133 >> 374 8.089 120.107 8.156 1 U 8.87e+08 0 e 0 158 168 167 >> 375 8.403 121.807 8.426 1 U 1.14e+09 0 e 0 176 162 161 >> 376 8.163 120.107 8.156 1 U 1.93e+09 0 e 0 167 183 182 >> 377 8.403 119.909 7.865 1 U 2.71e+08 0 e 0 176 188 187 >> 378 4.662 114.257 8.026 1 U 5.44e+08 0 e 0 192 208 207 >> 379 8.020 118.455 8.139 1 U 2.07e+09 0 e 0 207 223 222 >> 380 3.866 121.040 7.945 1 U 5.63e+08 0 e 0 213 233 232 >> 381 8.142 118.517 8.269 1 U 1.04e+09 0 e 0 222 240 239 >> 382 4.027 116.451 7.730 1 U 3.3e+08 0 e 0 283 299 298 >> 383 1.800 120.173 7.738 1 U 1.48e+09 0 e 0 47 27 26 >> ##384 2.274 120.173 7.738 1 U 1.22e+08 0 e 0 35 27 26 >> 385 0.796 120.005 7.916 1 U 2.72e+09 0 e 0 75 74 73 >> 386 4.275 120.005 7.873 1 U 6.07e+09 0 e 0 247 252 251 >> 387 0.813 119.410 7.729 1 U 1.99e+08 0 e 0 90 95 94 >> 388 4.749 120.996 8.413 1 U 9.94e+08 0 e 0 3 16 15 >> 389 4.610 119.410 7.799 1 U 3.62e+09 0 e 0 20 22 21 >> 390 0.922 118.647 7.936 1 U 4.88e+07 0 e 0 29 45 44 >> 391 8.376 118.647 7.927 1 U 1.8e+08 0 e 0 52 45 44 >> 392 0.791 117.946 8.093 1 U 9.94e+08 0 e 0 75 67 66 >> 393 1.615 117.204 7.949 1 U 2.59e+07 0 e 0 48 40 39 >> #394 4.732 120.005 8.155 1 U 7.38e+08 0 e 0 157 168 167 >> 395 1.382 120.072 7.920 1 U 1.66e+08 0 e 0 83 74 73 >> 396 0.817 119.909 7.922 1 U 2.25e+09 0 e 0 301 293 292 >> 397 2.216 119.293 7.793 1 U 2.78e+08 0 e 0 197 196 195 >> 398 1.794 119.293 7.797 1 U 4.03e+08 0 e 0 194 196 195 >> 399 1.533 119.293 7.788 1 U 3.15e+08 0 e 0 169 196 195 >> 400 8.009 119.293 7.788 1 U 3.51e+08 0 e 0 207 196 195 >> 401 2.719 121.075 7.776 1 U 5.03e+08 0 e 0 270 277 276 >> 402 1.427 118.536 8.493 1 U 3.97e+08 0 e 0 260 259 258 >> 403 3.354 118.536 8.480 1 U 2.35e+09 0 e 0 254 259 258 >> 404 1.658 116.451 7.734 1 U 1.69e+09 0 e 0 279 299 298 >> ##405 0.935 121.040 7.940 1 U 5.18e+09 0 e 0 242 233 232 >> 406 0.953 120.029 7.859 1 U 2.57e+08 0 e 0 242 252 251 >> 407 4.343 118.249 10.523 1 U 7.1e+08 0 e 0 219 209 206 >> 408 1.385 118.249 10.523 1 U 1.88e+08 0 e 0 260 253 250 >> 409 1.638 118.249 10.531 1 U 1.07e+08 0 e 0 260 253 250 >> 410 0.977 118.249 10.523 1 U 4.62e+08 0 e 0 261 253 250 >> ##411 1.090 118.249 10.488 1 U 1.19e+08 0 e 0 241 253 250 >> ##412 10.475 119.327 10.461 1 U 4.44e+09 0 e 0 206 234 231 >> 413 2.483 117.025 8.821 1 U 2.31e+08 0 e 0 5 11 10 >> 414 2.431 120.996 8.404 1 U 1.35e+09 0 e 0 5 16 15 >> 415 8.337 120.996 7.943 1 U 2.95e+08 0 e 0 33 16 15 >> #416 10.355 119.308 7.731 1 U 7.92e+08 0 e 0 231 234 232 >> 417 8.468 119.308 7.783 1 U 2.57e+08 0 e 0 10 22 21 >> 418 1.483 120.173 7.734 1 U 2.34e+08 0 e 0 48 27 26 >> ##419 1.983 117.845 8.336 1 U 1.16e+09 0 e 0 46 34 33 >> 420 4.014 117.204 7.932 1 U 7.06e+08 0 e 0 25 40 39 >> 421 2.283 118.490 8.367 1 U 7.8e+08 0 e 0 35 53 52 >> 422 1.800 118.490 8.372 1 U 8.11e+08 0 e 0 47 53 52 >> 423 1.518 118.490 8.372 1 U 1.83e+08 0 e 0 76 53 52 >> 424 0.896 118.490 8.372 1 U 9.46e+09 0 e 0 29 53 52 >> 425 7.063 117.710 8.201 1 U 3.35e+08 0 e 0 63 61 60 >> 426 7.881 117.946 8.089 1 U 3.62e+08 0 e 0 80 67 66 >> 427 1.500 120.132 7.923 1 U 2.3e+09 0 e 0 76 88 87 >> 428 2.161 119.410 7.729 1 U 1.62e+08 0 e 0 115 95 94 >> 429 1.496 119.410 7.716 1 U 1.49e+08 0 e 0 76 95 94 >> 430 1.561 119.410 7.786 1 U 1.9e+08 0 e 0 48 22 21 >> ##431 2.109 120.005 8.007 1 U 3.51e+08 0 e 0 109 101 100 >> ##432 2.818 117.408 8.219 1 U 6.49e+07 0 e 0 121 114 113 >> 433 3.188 117.408 8.202 1 U 1.61e+08 0 e 0 62 61 60 >> 434 2.931 118.270 8.236 1 U 2.56e+08 0 e 0 125 128 127 >> 435 2.701 118.270 8.236 1 U 1.6e+08 0 e 0 126 128 127 >> 436 4.745 121.047 8.408 1 U 6.39e+09 0 e 0 124 142 141 >> 437 2.201 120.634 8.322 1 U 1.53e+09 0 e 0 132 145 144 >> 438 8.207 120.634 8.313 1 U 1.89e+08 0 e 0 127 145 144 >> 439 1.835 120.072 8.134 1 U 1.66e+09 0 e 0 152 151 150 >> 440 1.335 120.072 8.151 1 U 7.54e+08 0 e 0 153 151 150 >> ##441 2.431 120.072 8.168 1 U 3.33e+08 0 e 0 174 168 167 >> 442 8.150 121.698 8.412 1 U 1.92e+08 0 e 0 182 177 176 >> 443 8.572 121.698 8.412 1 U 2.9e+08 0 e 0 161 177 176 >> 444 2.309 118.241 8.160 1 U 1.63e+10 0 e 0 174 183 182 >> 445 0.891 118.241 8.169 1 U 3.81e+09 0 e 0 170 183 182 >> 446 2.166 119.909 7.865 1 U 2.71e+08 0 e 0 197 188 187 >> ##447 1.487 119.909 7.926 1 U 4.17e+09 0 e 0 260 293 292 >> 448 8.524 119.909 7.865 1 U 1.8e+08 0 e 0 176 188 187 >> 449 7.611 119.293 7.788 1 U 3.88e+08 0 e 0 201 196 195 >> 450 8.198 119.396 8.417 1 U 2.72e+08 0 e 0 222 215 214 >> 451 7.263 121.040 7.940 1 U 1.41e+09 0 e 0 235 233 232 >> ##452 3.379 118.517 8.273 1 U 1.78e+08 0 e 0 254 240 239 >> 453 3.279 120.029 7.864 1 U 1.39e+09 0 e 0 230 252 251 >> 454 3.558 120.029 7.855 1 U 1.16e+09 0 e 0 229 252 251 >> ##455 2.753 120.029 7.868 1 U 1.2e+09 0 e 0 269 252 251 >> 456 2.131 120.029 7.864 1 U 2.1e+08 0 e 0 238 252 251 >> ##457 7.968 118.536 8.480 1 U 3.3e+08 0 e 0 284 259 258 >> 458 8.337 118.536 8.480 1 U 3.77e+08 0 e 0 239 259 258 >> 459 7.111 118.536 8.359 1 U 6.52e+08 0 e 0 55 53 52 >> ##460 0.922 116.736 7.577 1 U 7.65e+09 0 e 0 278 272 271 >> ##461 4.236 119.481 7.932 1 U 1.27e+10 0 e 0 289 285 284 >> 462 7.750 119.481 7.936 1 U 3.65e+08 0 e 0 298 285 284 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H-aliphatic 2 . 14 ppm . . . 4.76 . . 34239 1 >> 2 . . N 15 N 3 . 36 ppm . . . 116 . . 34239 1 >> 3 . . H 1 HN 2 . 14 ppm . . . 4.76 . . 34239 1 >> >> stop_ >> >>save_ >> ; save_