data_36165 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of integrin b2 monomer tranmembrane domain in bicelle ; _BMRB_accession_number 36165 _BMRB_flat_file_name bmr36165.str _Entry_type original _Submission_date 2018-02-09 _Accession_date 2018-06-11 _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 Li H. . . 2 Guo J. . . 3 Xu C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 304 "13C chemical shifts" 235 "15N chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-10-12 original BMRB . stop_ _Original_release_date 2018-06-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Intramembrane protein-lipid interaction regulates integrin structure and function in T cells ; _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 Guo J. . . 2 Zhang Y. . . 3 Li H. . . 4 Chu H. . . 5 Jiang S. . . 6 Li Y. . . 7 Shen H. . . 8 Li G. . . 9 Chen J. . . 10 Xu C. . . 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 'Integrin beta-2' _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 5647.616 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; PVDESRESVAGPNIAAIVGG TVAGIVLIGILLLVIWKALI HLSDLREYRRFE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 688 PRO 2 689 VAL 3 690 ASP 4 691 GLU 5 692 SER 6 693 ARG 7 694 GLU 8 695 SER 9 696 VAL 10 697 ALA 11 698 GLY 12 699 PRO 13 700 ASN 14 701 ILE 15 702 ALA 16 703 ALA 17 704 ILE 18 705 VAL 19 706 GLY 20 707 GLY 21 708 THR 22 709 VAL 23 710 ALA 24 711 GLY 25 712 ILE 26 713 VAL 27 714 LEU 28 715 ILE 29 716 GLY 30 717 ILE 31 718 LEU 32 719 LEU 33 720 LEU 34 721 VAL 35 722 ILE 36 723 TRP 37 724 LYS 38 725 ALA 39 726 LEU 40 727 ILE 41 728 HIS 42 729 LEU 43 730 SER 44 731 ASP 45 732 LEU 46 733 ARG 47 734 GLU 48 735 TYR 49 736 ARG 50 737 ARG 51 738 PHE 52 739 GLU 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 Human 9606 Eukaryota Metazoa Homo sapiens 'ITGB2, CD18, MFI7' 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' BL21(DE3) . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type bicelle _Details '0.6 mM [U-13C; U-15N] integrin b2, 20 mM Bis-Tris, 240 mM DHPC, 48 mM POPC, 24 mM POPG, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM '[U-13C; U-15N]' Bis-Tris 20 mM 'natural abundance' DHPC 240 mM 'natural abundance' NaN3 0.2 % 'natural abundance' POPC 48 mM 'natural abundance' POPG 24 mM 'natural abundance' 'Protease inhibitor cocktail' 1 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert P.' . . 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name KUJIRA _Version . loop_ _Vendor _Address _Electronic_address 'Kobayashi N.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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 NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 20 . mM pH 6.7 . pH pressure 1 . atm temperature 303 . 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 . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 1 688 1 PRO HA H 4.450 0.030 1 2 688 1 PRO HB2 H 2.478 0.030 2 3 688 1 PRO HB3 H 2.078 0.030 2 4 688 1 PRO HG2 H 2.070 0.030 2 5 688 1 PRO HG3 H 2.070 0.030 2 6 688 1 PRO HD2 H 3.452 0.030 2 7 688 1 PRO HD3 H 3.384 0.030 2 8 688 1 PRO C C 172.594 0.300 1 9 688 1 PRO CA C 62.612 0.300 1 10 688 1 PRO CB C 32.407 0.300 1 11 688 1 PRO CG C 26.589 0.300 1 12 688 1 PRO CD C 49.402 0.300 1 13 689 2 VAL H H 8.580 0.030 1 14 689 2 VAL HA H 4.150 0.030 1 15 689 2 VAL HB H 2.112 0.030 1 16 689 2 VAL HG1 H 0.949 0.030 2 17 689 2 VAL HG2 H 0.949 0.030 2 18 689 2 VAL C C 175.428 0.300 1 19 689 2 VAL CA C 62.753 0.300 1 20 689 2 VAL CB C 32.866 0.300 1 21 689 2 VAL CG1 C 20.618 0.300 2 22 689 2 VAL CG2 C 20.618 0.300 2 23 689 2 VAL N N 119.474 0.300 1 24 690 3 ASP H H 8.445 0.030 1 25 690 3 ASP HA H 4.629 0.030 1 26 690 3 ASP HB2 H 2.742 0.030 2 27 690 3 ASP HB3 H 2.625 0.030 2 28 690 3 ASP C C 176.216 0.300 1 29 690 3 ASP CA C 54.173 0.300 1 30 690 3 ASP CB C 41.156 0.300 1 31 690 3 ASP N N 123.794 0.300 1 32 691 4 GLU H H 8.482 0.030 1 33 691 4 GLU HA H 4.309 0.030 1 34 691 4 GLU HB2 H 2.115 0.030 2 35 691 4 GLU HB3 H 1.940 0.030 2 36 691 4 GLU HG2 H 2.275 0.030 2 37 691 4 GLU HG3 H 2.306 0.030 2 38 691 4 GLU C C 176.619 0.300 1 39 691 4 GLU CA C 56.749 0.300 1 40 691 4 GLU CB C 30.047 0.300 1 41 691 4 GLU CG C 36.332 0.300 1 42 691 4 GLU N N 122.414 0.300 1 43 692 5 SER H H 8.443 0.030 1 44 692 5 SER HA H 4.412 0.030 1 45 692 5 SER HB2 H 3.926 0.030 2 46 692 5 SER HB3 H 3.926 0.030 2 47 692 5 SER C C 174.789 0.300 1 48 692 5 SER CA C 58.923 0.300 1 49 692 5 SER CB C 63.790 0.300 1 50 692 5 SER N N 116.890 0.300 1 51 693 6 ARG H H 8.256 0.030 1 52 693 6 ARG HA H 4.378 0.030 1 53 693 6 ARG HB2 H 1.917 0.030 2 54 693 6 ARG HB3 H 1.774 0.030 2 55 693 6 ARG HG2 H 1.641 0.030 2 56 693 6 ARG HG3 H 1.641 0.030 2 57 693 6 ARG HD2 H 3.220 0.030 2 58 693 6 ARG HD3 H 3.235 0.030 2 59 693 6 ARG HE H 7.455 0.030 1 60 693 6 ARG C C 176.265 0.300 1 61 693 6 ARG CA C 56.187 0.300 1 62 693 6 ARG CB C 30.764 0.300 1 63 693 6 ARG CG C 27.106 0.300 1 64 693 6 ARG CD C 43.372 0.300 1 65 693 6 ARG N N 122.658 0.300 1 66 693 6 ARG NE N 84.715 0.300 1 67 694 7 GLU H H 8.350 0.030 1 68 694 7 GLU HA H 4.302 0.030 1 69 694 7 GLU HB2 H 2.061 0.030 2 70 694 7 GLU HB3 H 1.945 0.030 2 71 694 7 GLU HG2 H 2.273 0.030 2 72 694 7 GLU HG3 H 2.273 0.030 2 73 694 7 GLU C C 176.491 0.300 1 74 694 7 GLU CA C 56.868 0.300 1 75 694 7 GLU CB C 30.231 0.300 1 76 694 7 GLU CG C 36.212 0.300 1 77 694 7 GLU N N 121.218 0.300 1 78 695 8 SER H H 8.307 0.030 1 79 695 8 SER HA H 4.491 0.030 1 80 695 8 SER HB2 H 3.872 0.030 2 81 695 8 SER HB3 H 3.872 0.030 2 82 695 8 SER C C 174.454 0.300 1 83 695 8 SER CA C 58.374 0.300 1 84 695 8 SER CB C 63.803 0.300 1 85 695 8 SER N N 116.737 0.300 1 86 696 9 VAL H H 8.139 0.030 1 87 696 9 VAL HA H 4.186 0.030 1 88 696 9 VAL HB H 2.128 0.030 1 89 696 9 VAL HG1 H 0.949 0.030 2 90 696 9 VAL HG2 H 0.954 0.030 2 91 696 9 VAL C C 175.596 0.300 1 92 696 9 VAL CA C 62.044 0.300 1 93 696 9 VAL CB C 32.740 0.300 1 94 696 9 VAL CG1 C 20.486 0.300 2 95 696 9 VAL CG2 C 21.301 0.300 2 96 696 9 VAL N N 121.488 0.300 1 97 697 10 ALA H H 8.342 0.030 1 98 697 10 ALA HA H 4.390 0.030 1 99 697 10 ALA HB H 1.425 0.030 1 100 697 10 ALA C C 177.672 0.300 1 101 697 10 ALA CA C 52.503 0.300 1 102 697 10 ALA CB C 19.754 0.300 1 103 697 10 ALA N N 127.333 0.300 1 104 698 11 GLY H H 8.225 0.030 1 105 698 11 GLY HA2 H 4.070 0.030 2 106 698 11 GLY HA3 H 4.175 0.030 2 107 698 11 GLY CA C 44.804 0.300 1 108 698 11 GLY N N 107.898 0.300 1 109 699 12 PRO HA H 4.460 0.030 1 110 699 12 PRO HB2 H 2.280 0.030 2 111 699 12 PRO HB3 H 1.816 0.030 2 112 699 12 PRO HG2 H 2.019 0.030 2 113 699 12 PRO HG3 H 2.019 0.030 2 114 699 12 PRO HD2 H 3.670 0.030 2 115 699 12 PRO HD3 H 3.670 0.030 2 116 699 12 PRO C C 176.452 0.300 1 117 699 12 PRO CA C 63.114 0.300 1 118 699 12 PRO CB C 32.293 0.300 1 119 699 12 PRO CG C 27.326 0.300 1 120 699 12 PRO CD C 49.753 0.300 1 121 700 13 ASN H H 8.658 0.030 1 122 700 13 ASN HA H 4.777 0.030 1 123 700 13 ASN HB2 H 2.906 0.030 2 124 700 13 ASN HB3 H 3.030 0.030 2 125 700 13 ASN HD21 H 7.818 0.030 2 126 700 13 ASN HD22 H 6.973 0.030 2 127 700 13 ASN CA C 52.952 0.300 1 128 700 13 ASN CB C 38.063 0.300 1 129 700 13 ASN N N 119.410 0.300 1 130 700 13 ASN ND2 N 112.183 0.300 1 131 701 14 ILE H H 8.291 0.030 1 132 701 14 ILE HA H 3.800 0.030 1 133 701 14 ILE HB H 2.023 0.030 1 134 701 14 ILE HG12 H 1.346 0.030 2 135 701 14 ILE HG13 H 1.620 0.030 2 136 701 14 ILE HG2 H 0.969 0.030 1 137 701 14 ILE HD1 H 0.910 0.030 1 138 701 14 ILE C C 176.993 0.300 1 139 701 14 ILE CA C 63.735 0.300 1 140 701 14 ILE CB C 37.203 0.300 1 141 701 14 ILE CG1 C 28.675 0.300 1 142 701 14 ILE CG2 C 17.768 0.300 1 143 701 14 ILE CD1 C 12.463 0.300 1 144 701 14 ILE N N 122.733 0.300 1 145 702 15 ALA H H 8.555 0.030 1 146 702 15 ALA HA H 3.972 0.030 1 147 702 15 ALA HB H 1.502 0.030 1 148 702 15 ALA C C 179.463 0.300 1 149 702 15 ALA CA C 55.828 0.300 1 150 702 15 ALA CB C 18.167 0.300 1 151 702 15 ALA N N 122.634 0.300 1 152 703 16 ALA H H 7.778 0.030 1 153 703 16 ALA HA H 4.078 0.030 1 154 703 16 ALA HB H 1.495 0.030 1 155 703 16 ALA C C 179.719 0.300 1 156 703 16 ALA CA C 55.037 0.300 1 157 703 16 ALA CB C 18.389 0.300 1 158 703 16 ALA N N 119.051 0.300 1 159 704 17 ILE H H 7.939 0.030 1 160 704 17 ILE HA H 3.752 0.030 1 161 704 17 ILE HB H 2.000 0.030 1 162 704 17 ILE HG12 H 1.071 0.030 2 163 704 17 ILE HG13 H 1.071 0.030 2 164 704 17 ILE HG2 H 0.879 0.030 1 165 704 17 ILE HD1 H 0.883 0.030 1 166 704 17 ILE C C 179.050 0.300 1 167 704 17 ILE CA C 64.996 0.300 1 168 704 17 ILE CB C 37.800 0.300 1 169 704 17 ILE CG1 C 29.200 0.300 1 170 704 17 ILE CG2 C 17.332 0.300 1 171 704 17 ILE CD1 C 13.577 0.300 1 172 704 17 ILE N N 117.785 0.300 1 173 705 18 VAL H H 8.855 0.030 1 174 705 18 VAL HA H 3.610 0.030 1 175 705 18 VAL HB H 2.195 0.030 1 176 705 18 VAL HG1 H 0.890 0.030 2 177 705 18 VAL HG2 H 1.048 0.030 2 178 705 18 VAL C C 177.574 0.300 1 179 705 18 VAL CA C 67.302 0.300 1 180 705 18 VAL CB C 31.450 0.300 1 181 705 18 VAL CG1 C 21.655 0.300 2 182 705 18 VAL CG2 C 23.377 0.300 2 183 705 18 VAL N N 121.536 0.300 1 184 706 19 GLY H H 8.799 0.030 1 185 706 19 GLY HA2 H 3.742 0.030 2 186 706 19 GLY HA3 H 3.742 0.030 2 187 706 19 GLY C C 175.153 0.300 1 188 706 19 GLY CA C 47.541 0.300 1 189 706 19 GLY N N 106.823 0.300 1 190 707 20 GLY H H 8.699 0.030 1 191 707 20 GLY HA2 H 3.804 0.030 2 192 707 20 GLY HA3 H 3.649 0.030 2 193 707 20 GLY C C 174.631 0.300 1 194 707 20 GLY CA C 47.650 0.300 1 195 707 20 GLY N N 107.850 0.300 1 196 708 21 THR H H 8.018 0.030 1 197 708 21 THR HA H 4.300 0.030 1 198 708 21 THR HB H 3.860 0.030 1 199 708 21 THR HG2 H 1.137 0.030 1 200 708 21 THR C C 176.265 0.300 1 201 708 21 THR CA C 68.600 0.300 1 202 708 21 THR CB C 66.489 0.300 1 203 708 21 THR CG2 C 21.478 0.300 1 204 708 21 THR N N 118.550 0.300 1 205 709 22 VAL H H 8.339 0.030 1 206 709 22 VAL HA H 3.540 0.030 1 207 709 22 VAL HB H 2.204 0.030 1 208 709 22 VAL HG1 H 0.879 0.030 2 209 709 22 VAL HG2 H 1.045 0.030 2 210 709 22 VAL C C 177.033 0.300 1 211 709 22 VAL CA C 67.509 0.300 1 212 709 22 VAL CB C 31.150 0.300 1 213 709 22 VAL CG1 C 21.402 0.300 2 214 709 22 VAL CG2 C 23.428 0.300 2 215 709 22 VAL N N 119.867 0.300 1 216 710 23 ALA H H 8.371 0.030 1 217 710 23 ALA HA H 3.878 0.030 1 218 710 23 ALA HB H 1.457 0.030 1 219 710 23 ALA C C 178.824 0.300 1 220 710 23 ALA CA C 55.763 0.300 1 221 710 23 ALA CB C 18.153 0.300 1 222 710 23 ALA N N 119.721 0.300 1 223 711 24 GLY H H 8.467 0.030 1 224 711 24 GLY HA2 H 3.670 0.030 2 225 711 24 GLY HA3 H 3.670 0.030 2 226 711 24 GLY C C 174.367 0.300 1 227 711 24 GLY CA C 48.082 0.300 1 228 711 24 GLY N N 103.921 0.300 1 229 712 25 ILE H H 8.305 0.030 1 230 712 25 ILE HA H 3.640 0.030 1 231 712 25 ILE HB H 2.015 0.030 1 232 712 25 ILE HG12 H 1.065 0.030 2 233 712 25 ILE HG13 H 1.990 0.030 2 234 712 25 ILE HG2 H 0.950 0.030 1 235 712 25 ILE HD1 H 0.788 0.030 1 236 712 25 ILE C C 177.367 0.300 1 237 712 25 ILE CA C 65.870 0.300 1 238 712 25 ILE CB C 37.390 0.300 1 239 712 25 ILE CG1 C 29.613 0.300 1 240 712 25 ILE CG2 C 17.472 0.300 1 241 712 25 ILE CD1 C 12.863 0.300 1 242 712 25 ILE N N 120.888 0.300 1 243 713 26 VAL H H 8.246 0.030 1 244 713 26 VAL HA H 3.630 0.030 1 245 713 26 VAL HB H 2.230 0.030 1 246 713 26 VAL HG1 H 1.055 0.030 2 247 713 26 VAL HG2 H 0.890 0.030 2 248 713 26 VAL C C 177.220 0.300 1 249 713 26 VAL CA C 67.116 0.300 1 250 713 26 VAL CB C 31.311 0.300 1 251 713 26 VAL CG1 C 23.307 0.300 2 252 713 26 VAL CG2 C 21.730 0.300 2 253 713 26 VAL N N 118.858 0.300 1 254 714 27 LEU H H 8.397 0.030 1 255 714 27 LEU HA H 3.990 0.030 1 256 714 27 LEU HB2 H 1.830 0.030 2 257 714 27 LEU HB3 H 1.830 0.030 2 258 714 27 LEU HG H 1.445 0.030 1 259 714 27 LEU HD1 H 0.896 0.030 2 260 714 27 LEU HD2 H 0.870 0.030 2 261 714 27 LEU C C 178.312 0.300 1 262 714 27 LEU CA C 58.538 0.300 1 263 714 27 LEU CB C 41.704 0.300 1 264 714 27 LEU CG C 26.821 0.300 1 265 714 27 LEU CD1 C 24.481 0.300 2 266 714 27 LEU CD2 C 27.000 0.300 2 267 714 27 LEU N N 118.474 0.300 1 268 715 28 ILE H H 8.328 0.030 1 269 715 28 ILE HA H 3.630 0.030 1 270 715 28 ILE HB H 2.035 0.030 1 271 715 28 ILE HG12 H 1.120 0.030 2 272 715 28 ILE HG13 H 1.830 0.030 2 273 715 28 ILE HG2 H 0.878 0.030 1 274 715 28 ILE HD1 H 0.790 0.030 1 275 715 28 ILE C C 177.485 0.300 1 276 715 28 ILE CA C 65.137 0.300 1 277 715 28 ILE CB C 37.777 0.300 1 278 715 28 ILE CG1 C 29.400 0.300 1 279 715 28 ILE CG2 C 17.302 0.300 1 280 715 28 ILE CD1 C 12.533 0.300 1 281 715 28 ILE N N 117.690 0.300 1 282 716 29 GLY H H 8.591 0.030 1 283 716 29 GLY HA2 H 3.663 0.030 2 284 716 29 GLY HA3 H 3.663 0.030 2 285 716 29 GLY C C 174.464 0.300 1 286 716 29 GLY CA C 48.526 0.300 1 287 716 29 GLY N N 107.471 0.300 1 288 717 30 ILE H H 8.517 0.030 1 289 717 30 ILE HA H 3.664 0.030 1 290 717 30 ILE HB H 2.030 0.030 1 291 717 30 ILE HG12 H 1.070 0.030 2 292 717 30 ILE HG13 H 1.250 0.030 2 293 717 30 ILE HG2 H 0.885 0.030 1 294 717 30 ILE HD1 H 0.813 0.030 1 295 717 30 ILE C C 177.259 0.300 1 296 717 30 ILE CA C 65.520 0.300 1 297 717 30 ILE CB C 37.425 0.300 1 298 717 30 ILE CG1 C 29.249 0.300 1 299 717 30 ILE CG2 C 17.364 0.300 1 300 717 30 ILE CD1 C 13.747 0.300 1 301 717 30 ILE N N 119.917 0.300 1 302 718 31 LEU H H 8.270 0.030 1 303 718 31 LEU HA H 3.980 0.030 1 304 718 31 LEU HB2 H 1.840 0.030 2 305 718 31 LEU HB3 H 1.877 0.030 2 306 718 31 LEU HD1 H 0.872 0.030 2 307 718 31 LEU HD2 H 0.870 0.030 2 308 718 31 LEU C C 178.430 0.300 1 309 718 31 LEU CA C 58.581 0.300 1 310 718 31 LEU CB C 41.557 0.300 1 311 718 31 LEU CD1 C 24.470 0.300 2 312 718 31 LEU CD2 C 24.470 0.300 2 313 718 31 LEU N N 119.452 0.300 1 314 719 32 LEU H H 8.595 0.030 1 315 719 32 LEU HA H 4.062 0.030 1 316 719 32 LEU HB2 H 2.055 0.030 2 317 719 32 LEU HB3 H 1.760 0.030 2 318 719 32 LEU HG H 1.453 0.030 1 319 719 32 LEU HD1 H 0.896 0.030 2 320 719 32 LEU HD2 H 0.859 0.030 2 321 719 32 LEU C C 178.223 0.300 1 322 719 32 LEU CA C 58.566 0.300 1 323 719 32 LEU CB C 41.700 0.300 1 324 719 32 LEU CG C 26.096 0.300 1 325 719 32 LEU CD1 C 24.037 0.300 2 326 719 32 LEU CD2 C 23.185 0.300 2 327 719 32 LEU N N 117.414 0.300 1 328 720 33 LEU H H 8.079 0.030 1 329 720 33 LEU HA H 4.270 0.030 1 330 720 33 LEU HB2 H 1.924 0.030 2 331 720 33 LEU HB3 H 1.924 0.030 2 332 720 33 LEU HG H 1.260 0.030 1 333 720 33 LEU HD1 H 0.962 0.030 2 334 720 33 LEU HD2 H 1.001 0.030 2 335 720 33 LEU C C 178.578 0.300 1 336 720 33 LEU CA C 58.596 0.300 1 337 720 33 LEU CB C 42.073 0.300 1 338 720 33 LEU CG C 26.888 0.300 1 339 720 33 LEU CD1 C 24.957 0.300 2 340 720 33 LEU CD2 C 25.174 0.300 2 341 720 33 LEU N N 119.158 0.300 1 342 721 34 VAL H H 8.433 0.030 1 343 721 34 VAL HA H 3.654 0.030 1 344 721 34 VAL HB H 2.397 0.030 1 345 721 34 VAL HG1 H 0.890 0.030 2 346 721 34 VAL HG2 H 1.110 0.030 2 347 721 34 VAL C C 177.249 0.300 1 348 721 34 VAL CA C 67.088 0.300 1 349 721 34 VAL CB C 31.300 0.300 1 350 721 34 VAL CG1 C 21.609 0.300 2 351 721 34 VAL CG2 C 23.185 0.300 2 352 721 34 VAL N N 118.052 0.300 1 353 722 35 ILE H H 8.442 0.030 1 354 722 35 ILE HA H 3.625 0.030 1 355 722 35 ILE HB H 1.975 0.030 1 356 722 35 ILE HG12 H 1.632 0.030 2 357 722 35 ILE HG13 H 1.249 0.030 2 358 722 35 ILE HG2 H 0.950 0.030 1 359 722 35 ILE HD1 H 0.900 0.030 1 360 722 35 ILE C C 176.973 0.300 1 361 722 35 ILE CA C 66.011 0.300 1 362 722 35 ILE CB C 37.622 0.300 1 363 722 35 ILE CG1 C 28.493 0.300 1 364 722 35 ILE CG2 C 17.760 0.300 1 365 722 35 ILE CD1 C 12.346 0.300 1 366 722 35 ILE N N 119.200 0.300 1 367 723 36 TRP H H 8.770 0.030 1 368 723 36 TRP HA H 4.350 0.030 1 369 723 36 TRP HB2 H 3.630 0.030 2 370 723 36 TRP HB3 H 3.393 0.030 2 371 723 36 TRP HD1 H 7.053 0.030 1 372 723 36 TRP HE1 H 10.394 0.030 1 373 723 36 TRP HE3 H 7.486 0.030 1 374 723 36 TRP HZ2 H 7.441 0.030 1 375 723 36 TRP HZ3 H 6.891 0.030 1 376 723 36 TRP HH2 H 7.080 0.030 1 377 723 36 TRP C C 177.584 0.300 1 378 723 36 TRP CA C 60.748 0.300 1 379 723 36 TRP CB C 29.402 0.300 1 380 723 36 TRP CD1 C 125.620 0.300 1 381 723 36 TRP CE3 C 120.536 0.300 1 382 723 36 TRP CZ2 C 114.933 0.300 1 383 723 36 TRP CZ3 C 120.500 0.300 1 384 723 36 TRP CH2 C 123.850 0.300 1 385 723 36 TRP N N 120.522 0.300 1 386 723 36 TRP NE1 N 129.189 0.300 1 387 724 37 LYS H H 8.421 0.030 1 388 724 37 LYS HA H 4.020 0.030 1 389 724 37 LYS HB2 H 1.879 0.030 2 390 724 37 LYS HB3 H 2.061 0.030 2 391 724 37 LYS HG2 H 1.580 0.030 2 392 724 37 LYS HG3 H 1.580 0.030 2 393 724 37 LYS HD2 H 1.620 0.030 2 394 724 37 LYS HD3 H 1.620 0.030 2 395 724 37 LYS HE2 H 2.844 0.030 2 396 724 37 LYS HE3 H 2.932 0.030 2 397 724 37 LYS C C 178.991 0.300 1 398 724 37 LYS CA C 58.567 0.300 1 399 724 37 LYS CB C 34.764 0.300 1 400 724 37 LYS CG C 24.793 0.300 1 401 724 37 LYS CD C 30.034 0.300 1 402 724 37 LYS CE C 42.013 0.300 1 403 724 37 LYS N N 115.161 0.300 1 404 725 38 ALA H H 8.501 0.030 1 405 725 38 ALA HA H 4.076 0.030 1 406 725 38 ALA HB H 1.526 0.030 1 407 725 38 ALA C C 178.991 0.300 1 408 725 38 ALA CA C 55.525 0.300 1 409 725 38 ALA CB C 18.213 0.300 1 410 725 38 ALA N N 121.380 0.300 1 411 726 39 LEU H H 8.442 0.030 1 412 726 39 LEU HA H 4.081 0.030 1 413 726 39 LEU HB2 H 1.433 0.030 2 414 726 39 LEU HB3 H 1.990 0.030 2 415 726 39 LEU HG H 1.278 0.030 1 416 726 39 LEU HD1 H 0.886 0.030 2 417 726 39 LEU HD2 H 0.840 0.030 2 418 726 39 LEU C C 179.621 0.300 1 419 726 39 LEU CA C 57.986 0.300 1 420 726 39 LEU CB C 41.613 0.300 1 421 726 39 LEU CG C 26.203 0.300 1 422 726 39 LEU CD1 C 25.923 0.300 2 423 726 39 LEU CD2 C 23.197 0.300 2 424 726 39 LEU N N 117.300 0.300 1 425 727 40 ILE H H 8.041 0.030 1 426 727 40 ILE HA H 3.717 0.030 1 427 727 40 ILE HB H 1.757 0.030 1 428 727 40 ILE HG12 H 1.112 0.030 2 429 727 40 ILE HG13 H 0.982 0.030 2 430 727 40 ILE HG2 H 0.620 0.030 1 431 727 40 ILE HD1 H 0.491 0.030 1 432 727 40 ILE C C 178.056 0.300 1 433 727 40 ILE CA C 63.787 0.300 1 434 727 40 ILE CB C 37.093 0.300 1 435 727 40 ILE CG1 C 27.530 0.300 1 436 727 40 ILE CG2 C 17.280 0.300 1 437 727 40 ILE CD1 C 12.530 0.300 1 438 727 40 ILE N N 117.789 0.300 1 439 728 41 HIS H H 7.842 0.030 1 440 728 41 HIS HA H 4.559 0.030 1 441 728 41 HIS HB2 H 3.185 0.030 2 442 728 41 HIS HB3 H 3.425 0.030 2 443 728 41 HIS HD2 H 7.225 0.030 1 444 728 41 HIS HE1 H 8.468 0.030 1 445 728 41 HIS C C 176.531 0.300 1 446 728 41 HIS CA C 58.255 0.300 1 447 728 41 HIS CB C 29.014 0.300 1 448 728 41 HIS CD2 C 120.440 0.300 1 449 728 41 HIS CE1 C 137.901 0.300 1 450 728 41 HIS N N 118.150 0.300 1 451 729 42 LEU H H 8.124 0.030 1 452 729 42 LEU HA H 4.127 0.030 1 453 729 42 LEU HB2 H 1.664 0.030 2 454 729 42 LEU HB3 H 1.782 0.030 2 455 729 42 LEU HG H 1.899 0.030 1 456 729 42 LEU HD1 H 0.905 0.030 2 457 729 42 LEU HD2 H 0.905 0.030 2 458 729 42 LEU C C 178.194 0.300 1 459 729 42 LEU CA C 57.709 0.300 1 460 729 42 LEU CB C 42.032 0.300 1 461 729 42 LEU CG C 27.414 0.300 1 462 729 42 LEU CD1 C 24.950 0.300 2 463 729 42 LEU CD2 C 24.950 0.300 2 464 729 42 LEU N N 119.676 0.300 1 465 730 43 SER H H 8.076 0.030 1 466 730 43 SER HA H 4.191 0.030 1 467 730 43 SER HB2 H 3.974 0.030 2 468 730 43 SER HB3 H 3.974 0.030 2 469 730 43 SER CA C 60.900 0.300 1 470 730 43 SER CB C 63.500 0.300 1 471 730 43 SER N N 113.162 0.300 1 472 731 44 ASP H H 7.924 0.030 1 473 731 44 ASP HA H 4.589 0.030 1 474 731 44 ASP HB2 H 2.779 0.030 2 475 731 44 ASP HB3 H 2.779 0.030 2 476 731 44 ASP CA C 55.750 0.300 1 477 731 44 ASP CB C 40.998 0.300 1 478 731 44 ASP N N 121.054 0.300 1 479 732 45 LEU H H 7.909 0.030 1 480 732 45 LEU HA H 4.211 0.030 1 481 732 45 LEU HB2 H 1.830 0.030 2 482 732 45 LEU HB3 H 1.630 0.030 2 483 732 45 LEU HG H 1.737 0.030 1 484 732 45 LEU HD1 H 0.924 0.030 2 485 732 45 LEU HD2 H 0.870 0.030 2 486 732 45 LEU C C 177.987 0.300 1 487 732 45 LEU CA C 56.900 0.300 1 488 732 45 LEU CB C 41.940 0.300 1 489 732 45 LEU CG C 27.465 0.300 1 490 732 45 LEU CD1 C 25.428 0.300 2 491 732 45 LEU CD2 C 23.391 0.300 2 492 732 45 LEU N N 120.258 0.300 1 493 733 46 ARG H H 7.967 0.030 1 494 733 46 ARG HA H 4.169 0.030 1 495 733 46 ARG HB2 H 1.911 0.030 2 496 733 46 ARG HB3 H 1.911 0.030 2 497 733 46 ARG HG2 H 1.747 0.030 2 498 733 46 ARG HG3 H 1.697 0.030 2 499 733 46 ARG HD2 H 3.166 0.030 2 500 733 46 ARG HD3 H 3.240 0.030 2 501 733 46 ARG HE H 7.455 0.030 1 502 733 46 ARG C C 176.973 0.300 1 503 733 46 ARG CA C 57.858 0.300 1 504 733 46 ARG CB C 30.415 0.300 1 505 733 46 ARG CG C 27.519 0.300 1 506 733 46 ARG CD C 43.584 0.300 1 507 733 46 ARG N N 118.444 0.300 1 508 733 46 ARG NE N 84.715 0.300 1 509 734 47 GLU H H 8.065 0.030 1 510 734 47 GLU HA H 4.144 0.030 1 511 734 47 GLU HB2 H 2.012 0.030 2 512 734 47 GLU HB3 H 1.914 0.030 2 513 734 47 GLU HG2 H 2.239 0.030 2 514 734 47 GLU HG3 H 2.187 0.030 2 515 734 47 GLU C C 176.501 0.300 1 516 734 47 GLU CA C 57.925 0.300 1 517 734 47 GLU CB C 29.752 0.300 1 518 734 47 GLU CG C 35.973 0.300 1 519 734 47 GLU N N 118.307 0.300 1 520 735 48 TYR H H 7.895 0.030 1 521 735 48 TYR HA H 4.478 0.030 1 522 735 48 TYR HB2 H 3.004 0.030 2 523 735 48 TYR HB3 H 3.094 0.030 2 524 735 48 TYR HD1 H 7.118 0.030 3 525 735 48 TYR HD2 H 7.118 0.030 3 526 735 48 TYR HE1 H 6.796 0.030 3 527 735 48 TYR HE2 H 6.796 0.030 3 528 735 48 TYR C C 175.576 0.300 1 529 735 48 TYR CA C 58.640 0.300 1 530 735 48 TYR CB C 38.614 0.300 1 531 735 48 TYR CD1 C 133.070 0.300 3 532 735 48 TYR CD2 C 133.070 0.300 3 533 735 48 TYR CE1 C 118.220 0.300 3 534 735 48 TYR CE2 C 118.220 0.300 3 535 735 48 TYR N N 119.758 0.300 1 536 736 49 ARG H H 7.898 0.030 1 537 736 49 ARG HA H 4.218 0.030 1 538 736 49 ARG HB2 H 1.790 0.030 2 539 736 49 ARG HB3 H 1.693 0.030 2 540 736 49 ARG HG2 H 1.501 0.030 2 541 736 49 ARG HG3 H 1.501 0.030 2 542 736 49 ARG HD2 H 3.143 0.030 2 543 736 49 ARG HD3 H 3.143 0.030 2 544 736 49 ARG HE H 7.295 0.030 1 545 736 49 ARG C C 175.379 0.300 1 546 736 49 ARG CA C 55.925 0.300 1 547 736 49 ARG CB C 30.637 0.300 1 548 736 49 ARG CG C 27.106 0.300 1 549 736 49 ARG CD C 43.402 0.300 1 550 736 49 ARG N N 121.244 0.300 1 551 736 49 ARG NE N 84.837 0.300 1 552 737 50 ARG H H 8.001 0.030 1 553 737 50 ARG HA H 4.214 0.030 1 554 737 50 ARG HB2 H 1.687 0.030 2 555 737 50 ARG HB3 H 1.687 0.030 2 556 737 50 ARG HG2 H 1.465 0.030 2 557 737 50 ARG HG3 H 1.465 0.030 2 558 737 50 ARG HD2 H 3.140 0.030 2 559 737 50 ARG HD3 H 3.140 0.030 2 560 737 50 ARG HE H 7.295 0.030 1 561 737 50 ARG C C 175.812 0.300 1 562 737 50 ARG CA C 56.307 0.300 1 563 737 50 ARG CB C 30.821 0.300 1 564 737 50 ARG CG C 27.345 0.300 1 565 737 50 ARG CD C 43.522 0.300 1 566 737 50 ARG N N 120.944 0.300 1 567 737 50 ARG NE N 84.839 0.300 1 568 738 51 PHE H H 8.241 0.030 1 569 738 51 PHE HA H 4.664 0.030 1 570 738 51 PHE HB2 H 2.978 0.030 2 571 738 51 PHE HB3 H 3.250 0.030 2 572 738 51 PHE HD1 H 7.298 0.030 3 573 738 51 PHE HD2 H 7.298 0.030 3 574 738 51 PHE HE1 H 7.330 0.030 3 575 738 51 PHE HE2 H 7.330 0.030 3 576 738 51 PHE HZ H 7.258 0.030 1 577 738 51 PHE C C 174.562 0.300 1 578 738 51 PHE CA C 57.606 0.300 1 579 738 51 PHE CB C 39.570 0.300 1 580 738 51 PHE CD1 C 131.800 0.300 3 581 738 51 PHE CD2 C 131.800 0.300 3 582 738 51 PHE CE1 C 131.661 0.300 3 583 738 51 PHE CE2 C 131.661 0.300 3 584 738 51 PHE CZ C 129.826 0.300 1 585 738 51 PHE N N 120.889 0.300 1 586 739 52 GLU H H 7.793 0.030 1 587 739 52 GLU HA H 4.133 0.030 1 588 739 52 GLU HB2 H 1.890 0.030 2 589 739 52 GLU HB3 H 2.040 0.030 2 590 739 52 GLU HG2 H 2.188 0.030 2 591 739 52 GLU HG3 H 2.188 0.030 2 592 739 52 GLU CA C 57.946 0.300 1 593 739 52 GLU CB C 31.301 0.300 1 594 739 52 GLU CG C 36.420 0.300 1 595 739 52 GLU N N 126.254 0.300 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 N N 3 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 36165 >> _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 '3D 1H-15N NOESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >>#FORMAT xeasy3D >>#INAME 1 N >>#INAME 2 H >>#INAME 3 HN >>#CYANAFORMAT NhH >> 0 123.822 4.149 8.446 1 U 38.820 0 a 0 0 0 0 >> 1 123.830 2.741 8.446 1 U 10.824 0 a 0 0 0 0 >> 2 123.828 2.628 8.446 1 U 11.799 0 a 0 0 0 0 >> 3 123.822 2.091 8.447 1 U 5.686 0 a 0 0 0 0 >> 4 123.856 0.949 8.447 1 U 3.780 0 a 0 0 0 0 >> 5 122.937 7.776 8.291 1 U 1.924 0 a 0 0 0 0 >> 6 122.718 8.558 8.291 1 U 4.443 0 a 0 0 0 0 >> 7 122.754 3.789 8.292 1 U 4.368 0 a 0 0 0 0 >> 8 122.790 2.907 8.291 1 U 2.708 0 a 0 0 0 0 >> 9 122.717 2.022 8.290 1 U 9.155 0 a 0 0 0 0 >> 10 122.743 1.622 8.289 1 U 6.016 0 a 0 0 0 0 >> 11 122.727 1.502 8.291 1 U 4.727 0 a 0 0 0 0 >> 12 122.728 1.340 8.291 1 U 5.388 0 a 0 0 0 0 >> 13 122.731 0.900 8.290 1 U 8.724 0 a 0 0 0 0 >> 14 122.632 8.277 8.559 1 U 5.281 0 a 0 0 0 0 >> 15 122.632 3.979 8.554 1 U 6.066 0 a 0 0 0 0 >> 16 122.620 3.796 8.552 1 U 2.188 0 a 0 0 0 0 >> 17 122.617 2.024 8.553 1 U 4.912 0 a 0 0 0 0 >> 18 122.623 1.494 8.553 1 U 18.841 0 a 0 0 0 0 >> 19 122.622 0.928 8.554 1 U 6.672 0 a 0 0 0 0 >> 20 122.668 4.402 8.257 1 U 65.062 0 a 0 0 0 0 >> 21 122.650 3.916 8.257 1 U 9.986 0 a 0 0 0 0 >> 22 122.641 3.222 8.256 1 U 2.454 0 a 0 0 0 0 >> 23 122.660 1.913 8.256 1 U 13.573 0 a 0 0 0 0 >> 24 122.665 1.774 8.256 1 U 23.246 0 a 0 0 0 0 >> 25 122.660 1.641 8.258 1 U 16.244 0 a 0 0 0 0 >> 26 122.443 4.309 8.483 1 U 16.091 0 a 0 0 0 0 >> 27 122.473 2.627 8.484 1 U 5.809 0 a 0 0 0 0 >> 28 122.438 2.275 8.483 1 U 8.517 0 a 0 0 0 0 >> 29 122.451 2.107 8.484 1 U 9.318 0 a 0 0 0 0 >> 30 122.437 1.939 8.483 1 U 17.967 0 a 0 0 0 0 >> 31 121.553 2.194 8.860 1 U 1.778 0 a 0 0 0 0 >> 32 121.543 1.997 8.857 1 U 1.764 0 a 0 0 0 0 >> 33 121.606 1.490 8.852 1 U 1.579 0 a 0 0 0 0 >> 34 121.551 1.055 8.855 1 U 5.034 0 a 0 0 0 0 >> 35 121.555 0.892 8.855 1 U 6.749 0 a 0 0 0 0 >> 36 121.549 3.754 8.849 1 U 2.292 0 a 0 0 0 0 >> 37 121.529 3.605 8.849 1 U 1.523 0 a 0 0 0 0 >> 38 121.399 4.081 8.505 1 U 4.528 0 a 0 0 0 0 >> 39 121.410 1.506 8.503 1 U 10.125 0 a 0 0 0 0 >> 40 121.460 4.490 8.139 1 U 129.405 0 a 0 0 0 0 >> 41 121.462 4.185 8.140 1 U 26.390 0 a 0 0 0 0 >> 42 121.453 3.872 8.140 1 U 20.014 0 a 0 0 0 0 >> 43 121.459 2.128 8.139 1 U 40.789 0 a 0 0 0 0 >> 44 121.462 1.432 8.140 1 U 4.664 0 a 0 0 0 0 >> 45 121.460 0.945 8.140 1 U 51.586 0 a 0 0 0 0 >> 46 121.196 3.647 8.499 1 U 2.710 0 a 0 0 0 0 >> 47 121.247 0.896 8.499 1 U 4.651 0 a 0 0 0 0 >> 48 121.230 1.774 8.352 1 U 7.064 0 a 0 0 0 0 >> 49 121.213 2.283 8.350 1 U 15.478 0 a 0 0 0 0 >> 50 121.206 1.944 8.350 1 U 43.681 0 a 0 0 0 0 >> 51 121.223 1.641 8.350 1 U 4.994 0 a 0 0 0 0 >> 52 121.310 0.884 7.905 1 U 5.113 0 a 0 0 0 0 >> 53 121.216 7.119 7.898 1 U 11.458 0 a 0 0 0 0 >> 54 121.215 4.477 7.898 1 U 60.134 0 a 0 0 0 0 >> 55 121.219 4.214 7.898 1 U 60.890 0 a 0 0 0 0 >> 56 121.217 3.090 7.898 1 U 22.799 0 a 0 0 0 0 >> 57 121.221 2.203 7.898 1 U 3.422 0 a 0 0 0 0 >> 58 121.211 1.901 7.899 1 U 6.747 0 a 0 0 0 0 >> 59 121.219 1.684 7.898 1 U 47.921 0 a 0 0 0 0 >> 60 121.216 1.503 7.898 1 U 38.381 0 a 0 0 0 0 >> 61 121.050 3.966 7.924 1 U 12.718 0 a 0 0 0 0 >> 62 121.050 2.784 7.925 1 U 27.182 0 a 0 0 0 0 >> 63 121.156 1.902 7.922 1 U 4.757 0 a 0 0 0 0 >> 64 121.090 0.894 7.925 1 U 5.884 0 a 0 0 0 0 >> 65 120.893 0.777 8.306 1 U 7.944 0 a 0 0 0 0 >> 66 120.908 3.647 8.301 1 U 5.531 0 a 0 0 0 0 >> 67 120.911 3.524 8.301 1 U 2.754 0 a 0 0 0 0 >> 68 120.891 2.011 8.303 1 U 4.339 0 a 0 0 0 0 >> 69 120.882 1.034 8.302 1 U 5.402 0 a 0 0 0 0 >> 70 120.858 7.301 8.239 1 U 17.336 0 a 0 0 0 0 >> 71 120.869 4.211 8.240 1 U 106.906 0 a 0 0 0 0 >> 72 120.864 3.238 8.239 1 U 26.534 0 a 0 0 0 0 >> 73 120.869 2.980 8.240 1 U 55.423 0 a 0 0 0 0 >> 74 120.863 1.681 8.240 1 U 36.636 0 a 0 0 0 0 >> 75 120.860 1.482 8.239 1 U 16.452 0 a 0 0 0 0 >> 76 120.940 7.120 8.003 1 U 3.126 0 a 0 0 0 0 >> 77 120.922 7.300 8.000 1 U 3.930 0 a 0 0 0 0 >> 78 120.958 4.479 8.002 1 U 7.586 0 a 0 0 0 0 >> 79 120.940 4.214 8.002 1 U 148.851 0 a 0 0 0 0 >> 80 120.933 3.135 8.002 1 U 13.958 0 a 0 0 0 0 >> 81 120.941 3.006 8.002 1 U 5.134 0 a 0 0 0 0 >> 82 120.939 1.679 8.002 1 U 102.281 0 a 0 0 0 0 >> 83 120.939 1.488 8.002 1 U 45.371 0 a 0 0 0 0 >> 84 120.539 3.643 8.776 1 U 4.034 0 a 0 0 0 0 >> 85 120.535 8.433 8.772 1 U 5.338 0 a 0 0 0 0 >> 86 120.557 4.356 8.773 1 U 3.518 0 a 0 0 0 0 >> 87 120.543 3.369 8.774 1 U 2.849 0 a 0 0 0 0 >> 88 120.545 1.976 8.773 1 U 3.370 0 a 0 0 0 0 >> 89 120.583 1.269 8.773 1 U 2.064 0 a 0 0 0 0 >> 90 120.554 0.908 8.774 1 U 6.575 0 a 0 0 0 0 >> 91 120.255 2.784 7.909 1 U 11.913 0 a 0 0 0 0 >> 92 120.223 1.822 7.908 1 U 23.856 0 a 0 0 0 0 >> 93 120.219 1.648 7.909 1 U 18.369 0 a 0 0 0 0 >> 94 120.210 0.883 7.908 1 U 21.546 0 a 0 0 0 0 >> 95 119.911 3.994 8.516 1 U 2.001 0 a 0 0 0 0 >> 96 119.916 8.286 8.516 1 U 3.457 0 a 0 0 0 0 >> 97 119.931 3.682 8.516 1 U 5.107 0 a 0 0 0 0 >> 98 119.927 2.024 8.517 1 U 6.032 0 a 0 0 0 0 >> 99 119.937 1.251 8.519 1 U 3.135 0 a 0 0 0 0 >> 100 119.926 1.018 8.514 1 U 5.253 0 a 0 0 0 0 >> 101 119.927 0.860 8.516 1 U 14.348 0 a 0 0 0 0 >> 102 119.863 8.018 8.354 1 U 1.990 0 a 0 0 0 0 >> 103 119.872 2.205 8.344 1 U 5.196 0 a 0 0 0 0 >> 104 119.801 2.215 7.895 1 U 8.922 0 a 0 0 0 0 >> 105 119.821 1.915 7.895 1 U 20.325 0 a 0 0 0 0 >> 106 119.741 3.650 8.371 1 U 4.536 0 a 0 0 0 0 >> 107 119.743 3.873 8.370 1 U 7.469 0 a 0 0 0 0 >> 108 119.771 3.511 8.370 1 U 3.534 0 a 0 0 0 0 >> 109 119.759 2.211 8.369 1 U 5.348 0 a 0 0 0 0 >> 110 119.741 1.464 8.371 1 U 14.678 0 a 0 0 0 0 >> 111 119.765 1.041 8.369 1 U 9.939 0 a 0 0 0 0 >> 112 119.756 0.879 8.371 1 U 13.912 0 a 0 0 0 0 >> 113 119.687 1.053 8.276 1 U 3.909 0 a 0 0 0 0 >> 114 119.738 7.868 8.122 1 U 4.702 0 a 0 0 0 0 >> 115 119.753 4.566 8.119 1 U 2.764 0 a 0 0 0 0 >> 116 119.764 4.122 8.121 1 U 6.553 0 a 0 0 0 0 >> 117 119.761 3.429 8.122 1 U 2.839 0 a 0 0 0 0 >> 118 119.739 3.170 8.119 1 U 2.693 0 a 0 0 0 0 >> 119 119.736 1.916 8.122 1 U 13.127 0 a 0 0 0 0 >> 120 119.744 1.626 8.122 1 U 6.744 0 a 0 0 0 0 >> 121 119.748 0.908 8.121 1 U 12.609 0 a 0 0 0 0 >> 122 119.783 7.118 7.894 1 U 19.313 0 a 0 0 0 0 >> 123 119.755 6.796 7.895 1 U 3.000 0 a 0 0 0 0 >> 124 119.786 4.477 7.894 1 U 34.231 0 a 0 0 0 0 >> 125 119.782 3.012 7.893 1 U 43.992 0 a 0 0 0 0 >> 126 119.468 7.806 8.659 1 U 2.832 0 a 0 0 0 0 >> 127 119.523 8.559 8.272 1 U 4.357 0 a 0 0 0 0 >> 128 119.472 3.988 8.273 1 U 4.823 0 a 0 0 0 0 >> 129 119.516 3.654 8.275 1 U 4.205 0 a 0 0 0 0 >> 130 119.497 2.043 8.270 1 U 4.901 0 a 0 0 0 0 >> 131 119.483 1.858 8.273 1 U 9.821 0 a 0 0 0 0 >> 132 119.473 1.253 8.275 1 U 3.068 0 a 0 0 0 0 >> 133 119.487 0.865 8.273 1 U 18.608 0 a 0 0 0 0 >> 134 119.345 6.979 8.662 1 U 1.916 0 a 0 0 0 0 >> 135 119.379 8.286 8.657 1 U 4.707 0 a 0 0 0 0 >> 136 119.391 4.441 8.654 1 U 20.413 0 a 0 0 0 0 >> 137 119.403 3.680 8.656 1 U 2.981 0 a 0 0 0 0 >> 138 119.374 3.028 8.654 1 U 8.848 0 a 0 0 0 0 >> 139 119.395 2.906 8.656 1 U 9.990 0 a 0 0 0 0 >> 140 119.401 2.275 8.655 1 U 6.597 0 a 0 0 0 0 >> 141 119.407 2.020 8.656 1 U 5.345 0 a 0 0 0 0 >> 142 119.408 1.816 8.656 1 U 6.539 0 a 0 0 0 0 >> 143 119.275 4.019 8.442 1 U 1.854 0 a 0 0 0 0 >> 144 119.280 1.961 8.444 1 U 3.789 0 a 0 0 0 0 >> 145 119.252 3.617 8.447 1 U 3.586 0 a 0 0 0 0 >> 146 119.268 2.392 8.441 1 U 1.919 0 a 0 0 0 0 >> 147 119.245 2.051 8.446 1 U 3.800 0 a 0 0 0 0 >> 148 119.268 1.256 8.445 1 U 2.186 0 a 0 0 0 0 >> 149 119.229 1.094 8.442 1 U 4.542 0 a 0 0 0 0 >> 150 119.252 0.880 8.442 1 U 10.154 0 a 0 0 0 0 >> 151 119.200 8.758 8.437 1 U 1.855 0 a 0 0 0 0 >> 152 119.133 4.004 8.086 1 U 2.064 0 a 0 0 0 0 >> 153 119.142 3.656 8.085 1 U 3.523 0 a 0 0 0 0 >> 154 119.185 1.094 8.083 1 U 3.128 0 a 0 0 0 0 >> 155 119.205 8.568 8.081 1 U 2.899 0 a 0 0 0 0 >> 156 119.199 8.443 8.080 1 U 4.081 0 a 0 0 0 0 >> 157 119.120 4.268 8.081 1 U 2.824 0 a 0 0 0 0 >> 158 119.198 1.920 8.084 1 U 10.863 0 a 0 0 0 0 >> 159 119.262 1.444 8.082 1 U 1.679 0 a 0 0 0 0 >> 160 119.201 0.877 8.084 1 U 8.962 0 a 0 0 0 0 >> 161 119.018 2.017 8.246 1 U 3.415 0 a 0 0 0 0 >> 162 118.949 0.876 8.247 1 U 14.271 0 a 0 0 0 0 >> 163 119.020 8.836 7.785 1 U 2.430 0 a 0 0 0 0 >> 164 119.020 8.293 7.784 1 U 2.042 0 a 0 0 0 0 >> 165 119.051 8.563 7.781 1 U 6.309 0 a 0 0 0 0 >> 166 119.047 4.078 7.781 1 U 9.569 0 a 0 0 0 0 >> 167 119.078 3.771 7.781 1 U 3.432 0 a 0 0 0 0 >> 168 119.074 1.496 7.780 1 U 33.669 0 a 0 0 0 0 >> 169 119.052 0.891 7.781 1 U 6.300 0 a 0 0 0 0 >> 170 118.888 3.884 8.248 1 U 2.090 0 a 0 0 0 0 >> 171 118.872 3.642 8.245 1 U 3.449 0 a 0 0 0 0 >> 172 118.881 2.240 8.244 1 U 3.655 0 a 0 0 0 0 >> 173 118.897 1.251 8.247 1 U 2.768 0 a 0 0 0 0 >> 174 118.899 1.023 8.245 1 U 11.008 0 a 0 0 0 0 >> 175 118.640 8.695 8.018 1 U 2.886 0 a 0 0 0 0 >> 176 118.502 3.989 8.397 1 U 3.716 0 a 0 0 0 0 >> 177 118.470 3.625 8.395 1 U 4.680 0 a 0 0 0 0 >> 178 118.488 2.033 8.397 1 U 3.679 0 a 0 0 0 0 >> 179 118.502 1.841 8.397 1 U 8.659 0 a 0 0 0 0 >> 180 118.481 1.251 8.396 1 U 3.801 0 a 0 0 0 0 >> 181 118.513 1.023 8.395 1 U 6.676 0 a 0 0 0 0 >> 182 118.507 0.874 8.397 1 U 19.328 0 a 0 0 0 0 >> 183 118.541 2.247 8.392 1 U 3.003 0 a 0 0 0 0 >> 184 118.574 3.609 8.019 1 U 2.773 0 a 0 0 0 0 >> 185 118.564 0.884 8.020 1 U 6.662 0 a 0 0 0 0 >> 186 118.561 8.338 8.015 1 U 3.674 0 a 0 0 0 0 >> 187 118.467 2.209 7.969 1 U 3.436 0 a 0 0 0 0 >> 188 118.455 1.895 7.968 1 U 43.897 0 a 0 0 0 0 >> 189 118.449 4.164 7.967 1 U 30.621 0 a 0 0 0 0 >> 190 118.465 3.222 7.968 1 U 6.766 0 a 0 0 0 0 >> 191 118.423 2.782 7.967 1 U 3.026 0 a 0 0 0 0 >> 192 118.449 1.706 7.968 1 U 25.415 0 a 0 0 0 0 >> 193 118.329 7.927 8.065 1 U 35.324 0 a 0 0 0 0 >> 194 118.325 4.196 8.065 1 U 40.272 0 a 0 0 0 0 >> 195 118.354 3.213 8.068 1 U 3.960 0 a 0 0 0 0 >> 196 118.329 2.209 8.064 1 U 21.316 0 a 0 0 0 0 >> 197 118.316 1.916 8.065 1 U 48.138 0 a 0 0 0 0 >> 198 118.324 1.699 8.066 1 U 10.759 0 a 0 0 0 0 >> 199 118.324 2.788 8.062 1 U 2.502 0 a 0 0 0 0 >> 200 118.119 1.249 8.435 1 U 3.429 0 a 0 0 0 0 >> 201 118.078 3.636 8.432 1 U 4.811 0 a 0 0 0 0 >> 202 118.210 0.884 8.064 1 U 5.261 0 a 0 0 0 0 >> 203 118.154 0.893 7.846 1 U 4.699 0 a 0 0 0 0 >> 204 118.204 8.125 7.842 1 U 4.052 0 a 0 0 0 0 >> 205 118.213 4.559 7.843 1 U 4.332 0 a 0 0 0 0 >> 206 118.175 4.088 7.841 1 U 3.746 0 a 0 0 0 0 >> 207 118.188 3.713 7.841 1 U 2.730 0 a 0 0 0 0 >> 208 118.210 3.430 7.843 1 U 5.131 0 a 0 0 0 0 >> 209 118.197 3.170 7.842 1 U 5.015 0 a 0 0 0 0 >> 210 118.172 1.920 7.841 1 U 3.303 0 a 0 0 0 0 >> 211 118.189 1.739 7.842 1 U 3.992 0 a 0 0 0 0 >> 212 118.178 0.619 7.842 1 U 3.563 0 a 0 0 0 0 >> 213 118.014 3.993 8.442 1 U 2.891 0 a 0 0 0 0 >> 214 118.065 2.392 8.430 1 U 3.932 0 a 0 0 0 0 >> 215 118.035 1.922 8.433 1 U 6.620 0 a 0 0 0 0 >> 216 118.050 1.108 8.431 1 U 9.293 0 a 0 0 0 0 >> 217 118.051 0.917 8.433 1 U 11.609 0 a 0 0 0 0 >> 218 118.061 1.504 7.846 1 U 2.530 0 a 0 0 0 0 >> 219 117.762 8.574 8.331 1 U 3.257 0 a 0 0 0 0 >> 220 117.734 1.103 8.332 1 U 3.778 0 a 0 0 0 0 >> 221 117.729 0.859 8.333 1 U 13.095 0 a 0 0 0 0 >> 222 117.787 3.989 8.045 1 U 2.372 0 a 0 0 0 0 >> 223 117.796 0.611 8.044 1 U 6.425 0 a 0 0 0 0 >> 224 117.790 3.713 8.042 1 U 4.459 0 a 0 0 0 0 >> 225 117.815 1.738 8.041 1 U 5.403 0 a 0 0 0 0 >> 226 117.754 1.114 8.041 1 U 4.711 0 a 0 0 0 0 >> 227 117.799 0.899 8.041 1 U 5.525 0 a 0 0 0 0 >> 228 117.761 0.513 8.043 1 U 4.048 0 a 0 0 0 0 >> 229 117.766 1.489 8.036 1 U 2.585 0 a 0 0 0 0 >> 230 117.787 3.749 7.940 1 U 4.943 0 a 0 0 0 0 >> 231 117.772 8.841 7.939 1 U 2.567 0 a 0 0 0 0 >> 232 117.806 7.785 7.939 1 U 3.169 0 a 0 0 0 0 >> 233 117.819 4.066 7.941 1 U 2.235 0 a 0 0 0 0 >> 234 117.804 1.993 7.936 1 U 4.429 0 a 0 0 0 0 >> 235 117.797 1.498 7.938 1 U 8.198 0 a 0 0 0 0 >> 236 117.795 1.065 7.939 1 U 5.602 0 a 0 0 0 0 >> 237 117.803 0.884 7.939 1 U 13.040 0 a 0 0 0 0 >> 238 117.616 4.006 8.335 1 U 1.720 0 a 0 0 0 0 >> 239 117.695 3.614 8.332 1 U 5.197 0 a 0 0 0 0 >> 240 117.711 2.034 8.335 1 U 4.562 0 a 0 0 0 0 >> 241 117.723 1.835 8.331 1 U 6.141 0 a 0 0 0 0 >> 242 117.640 1.239 8.329 1 U 3.249 0 a 0 0 0 0 >> 243 117.703 8.453 8.040 1 U 3.519 0 a 0 0 0 0 >> 244 117.404 3.651 8.599 1 U 3.415 0 a 0 0 0 0 >> 245 117.436 2.021 8.598 1 U 8.080 0 a 0 0 0 0 >> 246 117.444 1.885 8.600 1 U 6.640 0 a 0 0 0 0 >> 247 117.425 0.903 8.599 1 U 16.376 0 a 0 0 0 0 >> 248 117.405 8.091 8.598 1 U 2.874 0 a 0 0 0 0 >> 249 117.423 1.449 8.596 1 U 3.247 0 a 0 0 0 0 >> 250 117.413 1.258 8.597 1 U 3.196 0 a 0 0 0 0 >> 251 117.366 8.274 8.600 1 U 2.562 0 a 0 0 0 0 >> 252 117.365 4.016 8.599 1 U 3.730 0 a 0 0 0 0 >> 253 117.368 8.060 8.448 1 U 3.027 0 a 0 0 0 0 >> 254 117.286 3.686 8.444 1 U 2.772 0 a 0 0 0 0 >> 255 117.259 1.973 8.441 1 U 9.630 0 a 0 0 0 0 >> 256 117.319 1.495 8.442 1 U 8.289 0 a 0 0 0 0 >> 257 117.307 1.267 8.444 1 U 3.414 0 a 0 0 0 0 >> 258 117.312 0.833 8.442 1 U 11.617 0 a 0 0 0 0 >> 259 116.912 4.312 8.444 1 U 44.004 0 a 0 0 0 0 >> 260 116.917 3.911 8.444 1 U 28.566 0 a 0 0 0 0 >> 261 116.911 2.277 8.444 1 U 2.340 0 a 0 0 0 0 >> 262 116.978 2.105 8.443 1 U 4.344 0 a 0 0 0 0 >> 263 116.757 4.491 8.307 1 U 28.401 0 a 0 0 0 0 >> 264 116.757 4.304 8.307 1 U 116.488 0 a 0 0 0 0 >> 265 116.754 3.872 8.307 1 U 50.659 0 a 0 0 0 0 >> 266 116.771 2.282 8.307 1 U 5.275 0 a 0 0 0 0 >> 267 116.743 2.070 8.307 1 U 11.875 0 a 0 0 0 0 >> 268 116.742 1.952 8.307 1 U 9.602 0 a 0 0 0 0 >> 269 116.742 0.941 8.307 1 U 5.491 0 a 0 0 0 0 >> 270 115.158 3.783 8.421 1 U 2.375 0 a 0 0 0 0 >> 271 115.164 3.648 8.421 1 U 3.116 0 a 0 0 0 0 >> 272 115.172 3.377 8.425 1 U 1.828 0 a 0 0 0 0 >> 273 115.150 2.065 8.424 1 U 3.516 0 a 0 0 0 0 >> 274 115.206 1.879 8.424 1 U 3.684 0 a 0 0 0 0 >> 275 115.167 1.649 8.423 1 U 5.588 0 a 0 0 0 0 >> 276 115.181 0.889 8.424 1 U 3.098 0 a 0 0 0 0 >> 277 115.210 8.760 8.419 1 U 1.687 0 a 0 0 0 0 >> 278 115.153 4.329 8.416 1 U 1.954 0 a 0 0 0 0 >> 279 113.184 7.924 8.078 1 U 11.062 0 a 0 0 0 0 >> 280 113.180 4.179 8.079 1 U 12.256 0 a 0 0 0 0 >> 281 113.189 3.966 8.078 1 U 18.917 0 a 0 0 0 0 >> 282 113.170 1.916 8.079 1 U 9.141 0 a 0 0 0 0 >> 283 113.183 1.632 8.078 1 U 5.824 0 a 0 0 0 0 >> 284 113.179 0.905 8.078 1 U 9.165 0 a 0 0 0 0 >> 285 113.182 4.569 8.075 1 U 3.015 0 a 0 0 0 0 >> 286 112.295 8.642 6.978 1 U 2.804 0 a 0 0 0 0 >> 287 112.227 3.027 6.974 1 U 8.685 0 a 0 0 0 0 >> 288 112.209 6.975 7.819 1 U 60.596 0 a 0 0 0 0 >> 289 112.208 3.024 7.818 1 U 6.429 0 a 0 0 0 0 >> 290 112.154 2.905 7.819 1 U 8.136 0 a 0 0 0 0 >> 291 112.213 2.905 6.974 1 U 10.889 0 a 0 0 0 0 >> 292 107.935 0.930 8.225 1 U 6.328 0 a 0 0 0 0 >> 293 107.878 8.370 8.704 1 U 1.923 0 a 0 0 0 0 >> 294 107.850 8.015 8.705 1 U 1.738 0 a 0 0 0 0 >> 295 107.862 1.480 8.702 1 U 2.679 0 a 0 0 0 0 >> 296 107.867 0.881 8.696 1 U 2.184 0 a 0 0 0 0 >> 297 107.866 1.079 8.696 1 U 1.747 0 a 0 0 0 0 >> 298 107.925 4.383 8.225 1 U 97.740 0 a 0 0 0 0 >> 299 107.920 4.068 8.224 1 U 51.296 0 a 0 0 0 0 >> 300 107.925 3.662 8.226 1 U 25.852 0 a 0 0 0 0 >> 301 107.920 2.019 8.226 1 U 8.372 0 a 0 0 0 0 >> 302 107.923 1.430 8.225 1 U 24.560 0 a 0 0 0 0 >> 303 107.545 8.328 8.597 1 U 3.013 0 a 0 0 0 0 >> 304 107.503 3.678 8.593 1 U 6.112 0 a 0 0 0 0 >> 305 107.502 1.864 8.594 1 U 3.455 0 a 0 0 0 0 >> 306 107.525 1.252 8.595 1 U 3.120 0 a 0 0 0 0 >> 307 107.508 0.860 8.593 1 U 10.048 0 a 0 0 0 0 >> 308 107.522 2.037 8.589 1 U 4.211 0 a 0 0 0 0 >> 309 107.495 1.029 8.590 1 U 2.540 0 a 0 0 0 0 >> 310 107.222 7.444 10.395 1 U 10.423 0 a 0 0 0 0 >> 311 107.210 7.062 10.396 1 U 24.370 0 a 0 0 0 0 >> 312 107.196 1.105 10.394 1 U 2.438 0 a 0 0 0 0 >> 313 107.214 0.980 10.393 1 U 3.484 0 a 0 0 0 0 >> 314 107.212 0.491 10.396 1 U 8.904 0 a 0 0 0 0 >> 315 106.841 3.741 8.800 1 U 4.109 0 a 0 0 0 0 >> 316 106.846 0.894 8.798 1 U 4.506 0 a 0 0 0 0 >> 317 106.826 2.199 8.796 1 U 2.070 0 a 0 0 0 0 >> 318 106.835 1.493 8.793 1 U 1.886 0 a 0 0 0 0 >> 319 106.832 1.054 8.794 1 U 2.771 0 a 0 0 0 0 >> 320 106.839 4.215 7.297 1 U 3.162 0 a 0 0 0 0 >> 321 106.848 3.142 7.294 1 U 22.208 0 a 0 0 0 0 >> 322 106.854 1.686 7.293 1 U 6.274 0 a 0 0 0 0 >> 323 106.860 1.494 7.294 1 U 10.132 0 a 0 0 0 0 >> 324 106.619 4.169 7.457 1 U 2.496 0 a 0 0 0 0 >> 325 106.602 3.219 7.456 1 U 16.330 0 a 0 0 0 0 >> 326 106.609 1.900 7.456 1 U 7.219 0 a 0 0 0 0 >> 327 106.601 1.702 7.455 1 U 7.381 0 a 0 0 0 0 >> 328 105.348 4.393 8.342 1 U 33.209 0 a 0 0 0 0 >> 329 105.352 2.128 8.342 1 U 14.446 0 a 0 0 0 0 >> 330 105.350 0.947 8.342 1 U 22.115 0 a 0 0 0 0 >> 331 105.332 8.194 8.341 1 U 28.990 0 a 0 0 0 0 >> 332 105.340 4.183 8.342 1 U 88.755 0 a 0 0 0 0 >> 333 105.342 1.430 8.342 1 U 85.800 0 a 0 0 0 0 >> 334 104.242 4.127 7.790 1 U 32.921 0 a 0 0 0 0 >> 335 104.242 3.238 7.790 1 U 15.384 0 a 0 0 0 0 >> 336 104.246 2.981 7.791 1 U 12.627 0 a 0 0 0 0 >> 337 104.243 2.184 7.790 1 U 19.173 0 a 0 0 0 0 >> 338 104.244 2.048 7.790 1 U 16.692 0 a 0 0 0 0 >> 339 104.238 1.892 7.790 1 U 35.368 0 a 0 0 0 0 >> 340 104.239 1.679 7.792 1 U 7.939 0 a 0 0 0 0 >> 341 104.261 1.480 7.791 1 U 4.665 0 a 0 0 0 0 >> 342 103.892 3.860 8.466 1 U 4.156 0 a 0 0 0 0 >> 343 103.932 3.660 8.467 1 U 8.409 0 a 0 0 0 0 >> 344 103.925 1.464 8.466 1 U 5.516 0 a 0 0 0 0 >> 345 103.911 0.869 8.467 1 U 5.875 0 a 0 0 0 0 >> 346 121.248 4.369 8.350 1 U 65.022 0 a 0 0 0 0 >> 347 104.230 8.239 7.791 1 U 38.793 0 a 0 0 0 0 >> 348 120.904 7.790 8.240 1 U 33.520 0 a 0 0 0 0 >> 349 120.904 8.002 8.240 1 U 33.023 0 a 0 0 0 0 >> 350 118.497 0.881 7.969 1 U 12.347 0 a 0 0 0 0 >> 351 118.497 4.584 7.968 1 U 4.399 0 a 0 0 0 0 >> 352 117.810 7.858 8.039 1 U 3.067 0 a 0 0 0 0 >> 353 107.152 0.606 10.395 1 U 3.131 0 a 0 0 0 0 >> 354 122.451 2.750 8.483 1 U 2.956 0 a 0 0 0 0 >> 355 119.357 4.773 8.652 1 U 6.150 0 a 0 0 0 0 >> 356 122.795 3.022 8.294 1 U 1.833 0 a 0 0 0 0 >> 357 122.795 4.776 8.293 1 U 8.334 0 a 0 0 0 0 >> 358 118.841 3.530 8.247 1 U 4.451 0 a 0 0 0 0 >> 359 104.230 7.301 7.795 1 U 5.365 0 a 0 0 0 0 >> 360 117.810 1.966 8.038 1 U 3.730 0 a 0 0 0 0 >> 361 121.248 2.061 8.349 1 U 16.228 0 a 0 0 0 0 >> 362 121.248 3.012 7.897 1 U 17.769 0 a 0 0 0 0 >> 363 119.701 3.090 7.895 1 U 43.899 0 a 0 0 0 0 >> 364 119.873 2.001 7.894 1 U 14.775 0 a 0 0 0 0 >> 365 121.076 4.585 7.925 1 U 20.400 0 a 0 0 0 0 >> 366 121.076 4.212 7.924 1 U 16.667 0 a 0 0 0 0 >> 367 120.904 8.238 8.001 1 U 31.019 0 a 0 0 0 0 >> 368 121.420 1.880 8.500 1 U 2.644 0 a 0 0 0 0 >> 369 118.154 8.462 7.849 1 U 1.871 0 a 0 0 0 0 >> 370 119.701 8.056 7.894 1 U 32.728 0 a 0 0 0 0 >> 371 118.154 8.037 7.842 1 U 5.205 0 a 0 0 0 0 >> 372 117.982 8.085 8.432 1 U 1.842 0 a 0 0 0 0 >> 373 118.497 8.244 8.397 1 U 5.168 0 a 0 0 0 0 >> 374 103.886 8.371 8.466 1 U 6.585 0 a 0 0 0 0 >> 375 121.592 7.919 8.855 1 U 1.194 0 a 0 0 0 0 >> 376 119.013 7.928 7.779 1 U 5.707 0 a 0 0 0 0 >> 377 122.623 7.781 8.554 1 U 4.917 0 a 0 0 0 0 >> 378 122.795 8.657 8.291 1 U 2.849 0 a 0 0 0 0 >> 379 121.420 8.327 8.139 1 U 35.439 0 a 0 0 0 0 >> 380 120.904 0.930 8.304 1 U 4.420 0 a 0 0 0 0 >> 381 120.904 4.666 8.240 1 U 42.870 0 a 0 0 0 0 >> 382 120.216 4.586 7.909 1 U 11.747 0 a 0 0 0 0 >> 383 106.808 3.615 8.799 1 U 2.863 0 a 0 0 0 0 >> 384 107.840 3.647 8.699 1 U 3.229 0 a 0 0 0 0 >> 385 107.840 3.812 8.701 1 U 3.824 0 a 0 0 0 0 >> 386 107.840 3.750 8.699 1 U 6.614 0 a 0 0 0 0 >> 387 118.497 3.815 8.019 1 U 4.888 0 a 0 0 0 0 >> 388 118.497 3.757 8.019 1 U 5.567 0 a 0 0 0 0 >> 389 119.873 4.298 8.339 1 U 2.149 0 a 0 0 0 0 >> 390 119.873 3.520 8.337 1 U 3.689 0 a 0 0 0 0 >> 391 119.873 3.744 8.338 1 U 3.402 0 a 0 0 0 0 >> 392 119.873 3.858 8.338 1 U 3.788 0 a 0 0 0 0 >> 393 119.873 1.052 8.340 1 U 11.922 0 a 0 0 0 0 >> 394 118.497 4.294 8.017 1 U 3.029 0 a 0 0 0 0 >> 395 119.185 0.965 8.083 1 U 7.737 0 a 0 0 0 0 >> 396 119.185 1.264 8.087 1 U 2.744 0 a 0 0 0 0 >> 397 119.185 2.052 8.083 1 U 5.191 0 a 0 0 0 0 >> 398 119.701 4.065 8.122 1 U 5.959 0 a 0 0 0 0 >> 399 113.169 2.789 8.074 1 U 2.222 0 a 0 0 0 0 >> 400 113.169 3.710 8.080 1 U 2.046 0 a 0 0 0 0 >> 401 121.076 4.210 7.926 1 U 16.667 0 a 0 0 0 0 >> 402 120.216 4.213 7.908 1 U 19.488 0 a 0 0 0 0 >> 403 119.701 4.210 7.894 1 U 44.802 0 a 0 0 0 0 >> 404 118.326 4.584 8.062 1 U 4.489 0 a 0 0 0 0 >> 405 104.230 4.659 7.791 1 U 61.414 0 a 0 0 0 0 >> 406 121.248 4.303 8.350 1 U 34.612 0 a 0 0 0 0 >> 407 104.230 4.220 7.792 1 U 12.242 0 a 0 0 0 0 >> 408 121.248 3.148 7.899 1 U 21.032 0 a 0 0 0 0 >> 409 120.904 3.090 8.001 1 U 8.092 0 a 0 0 0 0 >> 410 115.231 1.293 8.423 1 U 2.213 0 a 0 0 0 0 >> 411 103.886 1.043 8.465 1 U 2.655 0 a 0 0 0 0 >> 412 117.810 3.794 7.939 1 U 5.514 0 a 0 0 0 0 >> 413 121.592 3.801 8.849 1 U 2.107 0 a 0 0 0 0 >> 414 107.840 4.067 8.703 1 U 1.262 0 a 0 0 0 0 >> 415 119.701 3.811 8.371 1 U 4.525 0 a 0 0 0 0 >> 416 120.904 3.682 8.300 1 U 4.082 0 a 0 0 0 0 >> 417 118.497 3.676 8.395 1 U 3.707 0 a 0 0 0 0 >> 418 117.638 3.659 8.332 1 U 6.746 0 a 0 0 0 0 >> 419 107.496 3.981 8.592 1 U 1.392 0 a 0 0 0 0 >> 420 107.496 3.618 8.591 1 U 6.962 0 a 0 0 0 0 >> 421 119.873 3.625 8.515 1 U 5.777 0 a 0 0 0 0 >> 422 119.529 3.618 8.275 1 U 3.072 0 a 0 0 0 0 >> 423 120.560 4.282 8.774 1 U 3.365 0 a 0 0 0 0 >> 424 115.231 4.024 8.422 1 U 0.998 0 a 0 0 0 0 >> 425 121.420 4.031 8.500 1 U 2.172 0 a 0 0 0 0 >> 426 121.420 4.342 8.501 1 U 1.917 0 a 0 0 0 0 >> 427 122.795 0.969 8.291 1 U 6.813 0 a 0 0 0 0 >> 428 119.185 0.960 8.442 1 U 8.003 0 a 0 0 0 0 >> 429 112.137 4.781 6.975 1 U 2.348 0 a 0 0 0 0 >> 430 112.137 4.775 7.815 1 U 2.050 0 a 0 0 0 0 >> 431 112.137 8.650 7.824 1 U 1.775 0 a 0 0 0 0 >> 432 115.231 1.571 8.423 1 U 4.751 0 a 0 0 0 0 >> 433 115.231 1.104 8.426 1 U 1.770 0 a 0 0 0 0 >> 434 115.231 0.993 8.422 1 U 3.971 0 a 0 0 0 0 >> 435 115.231 0.953 8.422 1 U 3.971 0 a 0 0 0 0 >> 436 118.841 8.400 8.244 1 U 4.577 0 a 0 0 0 0 >> 437 118.497 1.124 8.020 1 U 5.316 0 a 0 0 0 0 >> 438 119.013 3.986 7.780 1 U 5.098 0 a 0 0 0 0 >> 439 117.466 0.850 8.599 1 U 18.647 0 a 0 0 0 0 >> 440 117.294 0.902 8.441 1 U 13.040 0 a 0 0 0 0 >> 441 107.840 4.172 8.224 1 U 47.090 0 a 0 0 0 0 >> 442 121.420 2.065 8.502 1 U 2.546 0 a 0 0 0 0 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 HN . . 14 ppm . . . 4.706 . . 36165 1 >> 2 . . N 15 N . folded 22 ppm . . . 114 . . 36165 1 >> 3 . . H 1 H . . 10 ppm . . . 4.706 . . 36165 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-13C NOESY aliphatic' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H-aliphatic 2 C C 3 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_2 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_2 >> _Spectral_peak_list.Entry_ID 36165 >> _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 '3D 1H-13C NOESY aliphatic' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >>#FORMAT xeasy3D >>#INAME 1 C >>#INAME 2 H >>#INAME 3 HC >>#CYANAFORMAT ChH >> 0 25.134 1.909 1.001 1 U 37.648 0 a 0 0 0 0 >> 1 25.138 1.615 1.000 1 U 14.481 0 a 0 0 0 0 >> 2 23.436 1.260 1.108 1 U 23.329 0 a 0 0 0 0 >> 3 23.403 2.203 1.051 1 U 26.619 0 a 0 0 0 0 >> 4 23.491 8.328 1.042 1 U 19.581 0 a 0 0 0 0 >> 5 23.278 8.433 1.110 1 U 20.248 0 a 0 0 0 0 >> 6 23.296 3.990 1.110 1 U 9.649 0 a 0 0 0 0 >> 7 23.337 3.620 1.110 1 U 18.398 0 a 0 0 0 0 >> 8 23.281 2.388 1.111 1 U 15.235 0 a 0 0 0 0 >> 9 23.284 1.915 1.110 1 U 14.389 0 a 0 0 0 0 >> 10 23.310 1.590 1.111 1 U 7.835 0 a 0 0 0 0 >> 11 23.343 3.784 1.053 1 U 11.081 0 a 0 0 0 0 >> 12 21.459 8.333 1.137 1 U 8.457 0 a 0 0 0 0 >> 13 19.780 8.226 1.426 1 U 14.911 0 a 0 0 0 0 >> 14 19.777 4.391 1.425 1 U 48.980 0 a 0 0 0 0 >> 15 18.394 8.830 1.494 1 U 7.387 0 a 0 0 0 0 >> 16 18.455 7.790 1.495 1 U 31.370 0 a 0 0 0 0 >> 17 18.379 4.024 1.496 1 U 50.914 0 a 0 0 0 0 >> 18 18.352 3.791 1.493 1 U 15.812 0 a 0 0 0 0 >> 19 18.554 3.038 1.496 1 U 7.009 0 a 0 0 0 0 >> 20 18.468 2.912 1.495 1 U 7.940 0 a 0 0 0 0 >> 21 18.344 1.999 1.498 1 U 18.980 0 a 0 0 0 0 >> 22 18.343 0.898 1.497 1 U 45.780 0 a 0 0 0 0 >> 23 18.310 8.544 1.496 1 U 32.373 0 a 0 0 0 0 >> 24 18.135 8.375 1.464 1 U 21.948 0 a 0 0 0 0 >> 25 18.130 3.873 1.464 1 U 23.226 0 a 0 0 0 0 >> 26 18.199 2.238 1.465 1 U 7.354 0 a 0 0 0 0 >> 27 18.142 1.017 1.465 1 U 15.744 0 a 0 0 0 0 >> 28 18.155 0.881 1.467 1 U 32.093 0 a 0 0 0 0 >> 29 17.709 8.432 0.946 1 U 14.587 0 a 0 0 0 0 >> 30 12.413 10.387 0.491 1 U 8.325 0 a 0 0 0 0 >> 31 12.444 7.443 0.491 1 U 6.215 0 a 0 0 0 0 >> 32 12.445 7.063 0.491 1 U 7.214 0 a 0 0 0 0 >> 33 12.398 3.720 0.492 1 U 13.949 0 a 0 0 0 0 >> 34 12.392 0.978 0.492 1 U 22.840 0 a 0 0 0 0 >> 35 11.960 1.821 3.682 1 U 4.966 0 a 0 0 0 0 >> 36 11.749 2.008 3.681 1 U 15.525 0 a 0 0 0 0 >> 37 11.765 4.154 3.674 1 U 12.474 0 a 0 0 0 0 >> 38 38.675 4.479 3.004 1 U 7.303 0 a 0 0 0 0 >> 39 38.675 4.479 3.097 1 U 8.904 0 a 0 0 0 0 >> 40 38.675 7.117 3.097 1 U 5.905 0 a 0 0 0 0 >> 41 38.675 7.121 3.006 1 U 4.607 0 a 0 0 0 0 >> 42 38.675 7.900 3.005 1 U 8.310 0 a 0 0 0 0 >> 43 38.675 7.901 3.096 1 U 10.645 0 a 0 0 0 0 >> 44 18.180 3.777 0.949 1 U 17.946 0 a 0 0 0 0 >> 45 18.180 8.309 0.950 1 U 9.486 0 a 0 0 0 0 >> 46 21.447 3.599 1.137 1 U 9.071 0 a 0 0 0 0 >> 47 21.447 3.863 1.137 1 U 16.514 0 a 0 0 0 0 >> 48 21.447 4.303 1.137 1 U 11.893 0 a 0 0 0 0 >> 49 21.447 8.016 1.137 1 U 5.981 0 a 0 0 0 0 >> 50 25.012 2.358 1.004 1 U 4.861 0 a 0 0 0 0 >> 51 25.012 2.917 1.000 1 U 4.590 0 a 0 0 0 0 >> 52 25.012 3.683 1.001 1 U 9.869 0 a 0 0 0 0 >> 53 25.012 4.274 1.001 1 U 7.456 0 a 0 0 0 0 >> 54 25.012 4.008 1.000 1 U 4.506 0 a 0 0 0 0 >> 55 25.012 8.500 1.000 1 U 5.970 0 a 0 0 0 0 >> 56 25.012 8.075 1.001 1 U 4.287 0 a 0 0 0 0 >> 57 23.230 8.836 1.055 1 U 13.180 0 a 0 0 0 0 >> 58 23.230 7.975 1.054 1 U 4.068 0 a 0 0 0 0 >> 59 12.537 1.717 0.491 1 U 15.362 0 a 0 0 0 0 >> 60 21.447 1.989 1.137 1 U 7.963 0 a 0 0 0 0 >> 61 41.051 4.582 2.779 1 U 6.652 0 a 0 0 0 0 >> 62 41.051 7.915 2.779 1 U 5.901 0 a 0 0 0 0 >> 63 37.487 0.915 2.029 1 U 31.095 0 a 0 0 0 0 >> 64 37.487 3.778 2.028 1 U 5.875 0 a 0 0 0 0 >> 65 37.487 8.284 2.030 1 U 8.528 0 a 0 0 0 0 >> 66 37.487 8.496 2.028 1 U 4.870 0 a 0 0 0 0 >> 67 36.002 4.203 2.238 1 U 8.428 0 a 0 0 0 0 >> 68 36.002 4.196 2.188 1 U 7.795 0 a 0 0 0 0 >> 69 36.002 7.907 2.235 1 U 4.408 0 a 0 0 0 0 >> 70 36.002 7.887 2.188 1 U 4.113 0 a 0 0 0 0 >> 71 36.002 8.060 2.236 1 U 4.949 0 a 0 0 0 0 >> 72 36.002 8.054 2.191 1 U 4.538 0 a 0 0 0 0 >> 73 32.734 4.185 2.126 1 U 11.948 0 a 0 0 0 0 >> 74 32.734 8.143 2.126 1 U 11.717 0 a 0 0 0 0 >> 75 32.734 8.333 2.127 1 U 5.417 0 a 0 0 0 0 >> 76 32.437 3.675 2.281 1 U 6.352 0 a 0 0 0 0 >> 77 32.437 4.457 2.278 1 U 8.781 0 a 0 0 0 0 >> 78 32.437 3.670 1.814 1 U 5.532 0 a 0 0 0 0 >> 79 32.437 4.458 1.813 1 U 6.312 0 a 0 0 0 0 >> 80 32.437 2.026 2.277 1 U 10.004 0 a 0 0 0 0 >> 81 32.437 2.014 1.815 1 U 8.802 0 a 0 0 0 0 >> 82 30.952 3.142 1.754 1 U 8.393 0 a 0 0 0 0 >> 83 30.952 3.140 1.663 1 U 11.756 0 a 0 0 0 0 >> 84 30.952 4.211 1.754 1 U 10.664 0 a 0 0 0 0 >> 85 30.952 4.211 1.663 1 U 17.210 0 a 0 0 0 0 >> 86 30.655 3.214 1.914 1 U 8.885 0 a 0 0 0 0 >> 87 30.655 4.155 1.914 1 U 10.104 0 a 0 0 0 0 >> 88 30.655 7.971 1.915 1 U 6.608 0 a 0 0 0 0 >> 89 30.655 7.905 1.755 1 U 5.735 0 a 0 0 0 0 >> 90 30.655 4.386 1.779 1 U 4.127 0 a 0 0 0 0 >> 91 29.764 4.204 2.014 1 U 8.868 0 a 0 0 0 0 >> 92 29.764 7.910 2.012 1 U 3.634 0 a 0 0 0 0 >> 93 29.764 8.072 2.013 1 U 5.199 0 a 0 0 0 0 >> 94 27.388 3.675 2.022 1 U 21.007 0 a 0 0 0 0 >> 95 27.388 4.067 2.021 1 U 6.600 0 a 0 0 0 0 >> 96 27.388 4.143 2.022 1 U 5.868 0 a 0 0 0 0 >> 97 27.388 4.448 2.023 1 U 5.362 0 a 0 0 0 0 >> 98 27.091 4.213 1.747 1 U 8.262 0 a 0 0 0 0 >> 99 27.091 4.215 1.501 1 U 17.133 0 a 0 0 0 0 >> 100 27.091 7.916 1.503 1 U 9.918 0 a 0 0 0 0 >> 101 27.091 7.923 1.747 1 U 8.953 0 a 0 0 0 0 >> 102 27.091 8.104 1.916 1 U 5.745 0 a 0 0 0 0 >> 103 17.289 1.732 0.622 1 U 16.211 0 a 0 0 0 0 >> 104 17.289 3.713 0.622 1 U 10.731 0 a 0 0 0 0 >> 105 17.289 7.858 0.622 1 U 4.555 0 a 0 0 0 0 >> 106 17.289 8.053 0.622 1 U 7.770 0 a 0 0 0 0 >> 107 17.289 8.456 0.622 1 U 3.187 0 a 0 0 0 0 >> 108 12.537 8.050 0.491 1 U 8.419 0 a 0 0 0 0 >> 109 12.537 8.445 0.491 1 U 4.398 0 a 0 0 0 0 >> 110 12.537 1.717 0.491 1 U 15.362 0 a 0 0 0 0 >> 111 12.537 1.281 0.487 1 U 9.420 0 a 0 0 0 0 >> 112 39.566 4.665 2.979 1 U 6.863 0 a 0 0 0 0 >> 113 39.566 7.308 2.982 1 U 5.191 0 a 0 0 0 0 >> 114 39.566 8.238 2.981 1 U 6.396 0 a 0 0 0 0 >> 115 18.477 1.913 4.214 1 U 21.206 0 a 0 0 0 0 >> 116 18.477 7.985 4.217 1 U 37.413 0 a 0 0 0 0 >> 117 18.774 8.315 4.303 1 U 32.351 0 a 0 0 0 0 >> 118 14.616 1.428 4.392 1 U 45.344 0 a 0 0 0 0 >> 119 14.616 8.224 4.392 1 U 39.673 0 a 0 0 0 0 >> 120 12.834 3.647 0.785 1 U 20.396 0 a 0 0 0 0 >> 121 12.834 1.835 0.784 1 U 28.256 0 a 0 0 0 0 >> 122 12.834 8.310 0.785 1 U 12.490 0 a 0 0 0 0 >> 123 13.131 1.996 0.795 1 U 32.113 0 a 0 0 0 0 >> 124 14.319 1.241 0.800 1 U 20.646 0 a 0 0 0 0 >> 125 14.319 2.027 0.802 1 U 19.570 0 a 0 0 0 0 >> 126 14.319 3.638 0.799 1 U 10.977 0 a 0 0 0 0 >> 127 14.319 8.293 0.796 1 U 8.190 0 a 0 0 0 0 >> 128 14.319 8.520 0.807 1 U 6.665 0 a 0 0 0 0 >> 129 17.586 2.007 0.949 1 U 35.574 0 a 0 0 0 0 >> 130 17.586 8.794 0.948 1 U 6.491 0 a 0 0 0 0 >> 131 17.586 1.271 0.947 1 U 27.602 0 a 0 0 0 0 >> 132 32.734 0.950 2.126 1 U 38.514 0 a 0 0 0 0 >> 133 18.774 2.253 4.304 1 U 13.163 0 a 0 0 0 0 >> 134 18.774 8.462 4.308 1 U 10.986 0 a 0 0 0 0 >> 135 30.358 4.308 2.071 1 U 5.598 0 a 0 0 0 0 >> 136 30.358 4.302 1.945 1 U 6.413 0 a 0 0 0 0 >> 137 30.358 8.334 2.070 1 U 3.728 0 a 0 0 0 0 >> 138 30.358 8.338 1.946 1 U 4.323 0 a 0 0 0 0 >> 139 20.556 4.348 0.941 1 U 7.548 0 a 0 0 0 0 >> 140 20.556 8.150 0.944 1 U 12.218 0 a 0 0 0 0 >> 141 19.665 8.335 1.425 1 U 32.403 0 a 0 0 0 0 >> 142 25.012 1.820 4.463 1 U 11.862 0 a 0 0 0 0 >> 143 25.012 2.278 4.463 1 U 14.550 0 a 0 0 0 0 >> 144 32.437 1.812 2.278 1 U 13.868 0 a 0 0 0 0 >> 145 18.477 4.445 1.494 1 U 7.392 0 a 0 0 0 0 >> 146 25.606 0.923 3.805 1 U 9.632 0 a 0 0 0 0 >> 147 25.606 1.330 3.805 1 U 3.413 0 a 0 0 0 0 >> 148 25.606 2.012 3.805 1 U 3.987 0 a 0 0 0 0 >> 149 42.239 0.865 1.837 1 U 9.962 0 a 0 0 0 0 >> 150 42.239 4.222 1.837 1 U 3.110 0 a 0 0 0 0 >> 151 42.239 7.934 1.835 1 U 2.744 0 a 0 0 0 0 >> 152 41.645 3.984 1.878 1 U 3.360 0 a 0 0 0 0 >> 153 41.645 3.636 1.877 1 U 2.611 0 a 0 0 0 0 >> 154 41.645 8.435 1.877 1 U 3.232 0 a 0 0 0 0 >> 155 41.942 7.943 1.638 1 U 3.861 0 a 0 0 0 0 >> 156 37.190 3.721 1.757 1 U 2.824 0 a 0 0 0 0 >> 157 37.190 0.982 1.752 1 U 3.005 0 a 0 0 0 0 >> 158 37.190 0.615 1.752 1 U 5.070 0 a 0 0 0 0 >> 159 37.190 0.508 1.752 1 U 4.784 0 a 0 0 0 0 >> 160 32.437 8.618 1.818 1 U 2.329 0 a 0 0 0 0 >> 161 12.537 1.717 0.491 1 U 15.362 0 a 0 0 0 0 >> 162 12.537 7.857 0.491 1 U 3.718 0 a 0 0 0 0 >> 163 17.289 7.052 0.622 1 U 3.063 0 a 0 0 0 0 >> 164 41.348 8.472 2.628 1 U 1.975 0 a 0 0 0 0 >> 165 41.348 8.474 2.743 1 U 1.854 0 a 0 0 0 0 >> 166 18.477 0.854 4.228 1 U 22.477 0 a 0 0 0 0 >> 167 18.477 1.490 4.215 1 U 34.468 0 a 0 0 0 0 >> 168 18.477 1.684 4.216 1 U 63.112 0 a 0 0 0 0 >> 169 18.477 8.243 4.213 1 U 23.247 0 a 0 0 0 0 >> 170 18.774 2.202 4.210 1 U 16.454 0 a 0 0 0 0 >> 171 19.962 7.946 4.131 1 U 14.993 0 a 0 0 0 0 >> 172 19.962 1.897 4.128 1 U 33.538 0 a 0 0 0 0 >> 173 19.962 1.699 4.131 1 U 14.226 0 a 0 0 0 0 >> 174 19.962 2.182 4.124 1 U 12.729 0 a 0 0 0 0 >> 175 20.853 3.915 4.413 1 U 26.579 0 a 0 0 0 0 >> 176 20.853 8.248 4.413 1 U 16.672 0 a 0 0 0 0 >> 177 20.853 8.406 4.412 1 U 7.734 0 a 0 0 0 0 >> 178 20.259 3.879 4.491 1 U 35.948 0 a 0 0 0 0 >> 179 20.259 8.146 4.492 1 U 46.315 0 a 0 0 0 0 >> 180 25.903 8.300 3.867 1 U 6.828 0 a 0 0 0 0 >> 181 25.903 4.472 3.865 1 U 16.747 0 a 0 0 0 0 >> 182 18.180 1.913 4.382 1 U 16.402 0 a 0 0 0 0 >> 183 18.180 8.339 4.381 1 U 20.256 0 a 0 0 0 0 >> 184 20.556 3.063 4.476 1 U 28.055 0 a 0 0 0 0 >> 185 20.556 7.905 4.477 1 U 32.477 0 a 0 0 0 0 >> 186 20.556 7.133 4.476 1 U 15.302 0 a 0 0 0 0 >> 187 24.121 0.944 4.187 1 U 29.268 0 a 0 0 0 0 >> 188 24.121 2.137 4.186 1 U 14.867 0 a 0 0 0 0 >> 189 24.121 8.145 4.185 1 U 8.001 0 a 0 0 0 0 >> 190 24.121 8.338 4.186 1 U 37.458 0 a 0 0 0 0 >> 191 44.913 3.650 4.069 1 U 7.345 0 a 0 0 0 0 >> 192 44.913 3.650 4.175 1 U 8.595 0 a 0 0 0 0 >> 193 44.913 8.244 4.070 1 U 5.957 0 a 0 0 0 0 >> 194 44.913 8.247 4.174 1 U 6.441 0 a 0 0 0 0 >> 195 28.576 8.272 1.349 1 U 2.958 0 a 0 0 0 0 >> 196 28.576 8.579 1.351 1 U 2.953 0 a 0 0 0 0 >> 197 28.576 3.778 1.345 1 U 5.586 0 a 0 0 0 0 >> 198 28.576 2.033 1.347 1 U 7.196 0 a 0 0 0 0 >> 199 28.576 3.806 1.621 1 U 5.051 0 a 0 0 0 0 >> 200 28.576 8.288 1.621 1 U 3.519 0 a 0 0 0 0 >> 201 28.576 8.570 1.628 1 U 3.190 0 a 0 0 0 0 >> 202 17.883 1.494 3.973 1 U 13.365 0 a 0 0 0 0 >> 203 16.992 1.508 4.075 1 U 12.727 0 a 0 0 0 0 >> 204 16.992 7.778 4.071 1 U 4.015 0 a 0 0 0 0 >> 205 41.942 1.631 2.848 1 U 7.209 0 a 0 0 0 0 >> 206 41.942 1.630 2.939 1 U 7.559 0 a 0 0 0 0 >> 207 17.586 7.918 4.591 1 U 9.601 0 a 0 0 0 0 >> 208 17.586 2.768 4.593 1 U 16.823 0 a 0 0 0 0 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H-aliphatic . . 14 ppm . . . 4.706 . . 36165 2 >> 2 . . C 13 C . folded 38 ppm . . . 25 . . 36165 2 >> 3 . . H 1 H . . 12 ppm . . . 4.706 . . 36165 2 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-13C NOESY aromatic' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H-aromatic 2 C C 3 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_3 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_3 >> _Spectral_peak_list.Entry_ID 36165 >> _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 '3D 1H-13C NOESY aromatic' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >>#FORMAT xeasy3D >>#INAME 1 C >>#INAME 2 H >>#INAME 3 HC >>#CYANAFORMAT ChH >> 0 133.077 7.898 7.116 1 U 6.025 0 a 0 0 0 0 >> 1 133.060 6.796 7.116 1 U 33.559 0 a 0 0 0 0 >> 2 133.063 4.473 7.116 1 U 6.913 0 a 0 0 0 0 >> 3 133.065 4.215 7.116 1 U 4.202 0 a 0 0 0 0 >> 4 133.063 3.005 7.118 1 U 9.620 0 a 0 0 0 0 >> 5 131.713 8.235 7.303 1 U 0.679 0 a 0 0 0 0 >> 6 131.895 4.653 7.302 1 U 1.599 0 a 0 0 0 0 >> 7 131.846 3.236 7.302 1 U 2.111 0 a 0 0 0 0 >> 8 131.875 2.978 7.302 1 U 2.300 0 a 0 0 0 0 >> 9 125.536 3.667 7.059 1 U 0.939 0 a 0 0 0 0 >> 10 125.807 8.777 7.056 1 U 0.507 0 a 0 0 0 0 >> 11 125.532 4.022 7.053 1 U 0.406 0 a 0 0 0 0 >> 12 125.696 3.368 7.055 1 U 0.522 0 a 0 0 0 0 >> 13 125.557 8.456 7.053 1 U 0.744 0 a 0 0 0 0 >> 14 125.641 4.332 7.053 1 U 1.000 0 a 0 0 0 0 >> 15 123.831 7.452 7.079 1 U 3.921 0 a 0 0 0 0 >> 16 123.845 6.890 7.079 1 U 4.648 0 a 0 0 0 0 >> 17 120.740 7.079 7.484 1 U 0.556 0 a 0 0 0 0 >> 18 120.729 6.883 7.485 1 U 0.806 0 a 0 0 0 0 >> 19 120.465 7.839 7.227 1 U 0.482 0 a 0 0 0 0 >> 20 120.445 4.064 7.225 1 U 0.471 0 a 0 0 0 0 >> 21 120.475 3.433 7.226 1 U 0.543 0 a 0 0 0 0 >> 22 120.399 3.180 7.225 1 U 0.599 0 a 0 0 0 0 >> 23 120.465 1.892 7.225 1 U 0.547 0 a 0 0 0 0 >> 24 120.463 1.637 7.227 1 U 0.920 0 a 0 0 0 0 >> 25 120.445 0.899 7.226 1 U 1.492 0 a 0 0 0 0 >> 26 118.240 7.116 6.794 1 U 36.307 0 a 0 0 0 0 >> 27 118.219 4.472 6.796 1 U 1.446 0 a 0 0 0 0 >> 28 118.234 4.224 6.795 1 U 2.131 0 a 0 0 0 0 >> 29 118.225 3.094 6.795 1 U 2.347 0 a 0 0 0 0 >> 30 118.185 3.003 6.795 1 U 1.802 0 a 0 0 0 0 >> 31 118.241 7.901 6.793 1 U 1.325 0 a 0 0 0 0 >> 32 114.591 6.885 7.447 1 U 0.710 0 a 0 0 0 0 >> 33 114.690 7.076 7.443 1 U 2.112 0 a 0 0 0 0 >> 34 125.671 7.463 7.059 1 U 0.740 0 a 0 0 0 0 >> 35 131.795 2.981 7.330 1 U 1.285 0 a 0 0 0 0 >> 36 131.795 3.235 7.330 1 U 1.212 0 a 0 0 0 0 >> 37 131.795 8.244 7.331 1 U 0.404 0 a 0 0 0 0 >> 38 133.107 3.093 7.116 1 U 11.007 0 a 0 0 0 0 >> 39 120.422 7.078 6.888 1 U 1.363 0 a 0 0 0 0 >> 40 120.422 7.474 6.888 1 U 0.982 0 a 0 0 0 0 >> 41 125.671 0.490 7.055 1 U 1.699 0 a 0 0 0 0 >> 42 125.671 0.620 7.055 1 U 0.928 0 a 0 0 0 0 >> 43 131.795 4.657 7.331 1 U 0.975 0 a 0 0 0 0 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H-aromatic . . 12 ppm . . . 4.705 . . 36165 3 >> 2 . . C 13 C . . 28 ppm . . . 123 . . 36165 3 >> 3 . . H 1 H . . 10 ppm . . . 4.705 . . 36165 3 >> >> stop_ >> >>save_ >> ; save_