data_27477 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The complete 1H, 13C, 15N chemical shift assignment of the Itch HECT C-lobe ; _BMRB_accession_number 27477 _BMRB_flat_file_name bmr27477.str _Entry_type original _Submission_date 2018-05-10 _Accession_date 2018-05-10 _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 Steven Beasley A. . 2 Roela Bardhi . . 3 Donald Spratt E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 9 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 765 "13C chemical shifts" 571 "15N chemical shifts" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-25 update BMRB 'update entry citation' 2018-10-03 original author 'original release' stop_ _Original_release_date 2018-05-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, and 15N resonance assignments of the C-terminal lobe of the human HECT E3 ubiquitin ligase ITCH ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30229450 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Beasley Steven A. . 2 Bardhi Roela . . 3 Spratt Donald E. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15 _Page_last 20 _Year 2019 _Details . loop_ _Keyword 'E3 ligase' HECT ITCH 'NMR resonance assignment' ubiquitylaion stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ITCH C-lobe' _Enzyme_commission_number EC:2.3.2.26 loop_ _Mol_system_component_name _Mol_label 'ITCH C-lobe' $ITCH_C-lobe stop_ _System_molecular_weight 14402 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function ubiquitylation stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ITCH_C-lobe _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ITCH_C-lobe _Molecular_mass 14402.39 _Mol_thiol_state 'all free' loop_ _Biological_function 'E3 ligase, ubiquitylation' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; GSGMQEIDLNDWQRHAIYRH YARTSKQIMWFWQFVKEIDN EKRMRLLQFVTGTSRLPVGG FADLMGSNGPQKFSIEKVGK ENWLPRSHTCFNRLDLPPYK SYEQLKEKLLFAIEETEGFG QE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 782 GLY 2 783 SER 3 784 GLY 4 785 MET 5 786 GLN 6 787 GLU 7 788 ILE 8 789 ASP 9 790 LEU 10 791 ASN 11 792 ASP 12 793 TRP 13 794 GLN 14 795 ARG 15 796 HIS 16 797 ALA 17 798 ILE 18 799 TYR 19 800 ARG 20 801 HIS 21 802 TYR 22 803 ALA 23 804 ARG 24 805 THR 25 806 SER 26 807 LYS 27 808 GLN 28 809 ILE 29 810 MET 30 811 TRP 31 812 PHE 32 813 TRP 33 814 GLN 34 815 PHE 35 816 VAL 36 817 LYS 37 818 GLU 38 819 ILE 39 820 ASP 40 821 ASN 41 822 GLU 42 823 LYS 43 824 ARG 44 825 MET 45 826 ARG 46 827 LEU 47 828 LEU 48 829 GLN 49 830 PHE 50 831 VAL 51 832 THR 52 833 GLY 53 834 THR 54 835 SER 55 836 ARG 56 837 LEU 57 838 PRO 58 839 VAL 59 840 GLY 60 841 GLY 61 842 PHE 62 843 ALA 63 844 ASP 64 845 LEU 65 846 MET 66 847 GLY 67 848 SER 68 849 ASN 69 850 GLY 70 851 PRO 71 852 GLN 72 853 LYS 73 854 PHE 74 855 SER 75 856 ILE 76 857 GLU 77 858 LYS 78 859 VAL 79 860 GLY 80 861 LYS 81 862 GLU 82 863 ASN 83 864 TRP 84 865 LEU 85 866 PRO 86 867 ARG 87 868 SER 88 869 HIS 89 870 THR 90 871 CYS 91 872 PHE 92 873 ASN 93 874 ARG 94 875 LEU 95 876 ASP 96 877 LEU 97 878 PRO 98 879 PRO 99 880 TYR 100 881 LYS 101 882 SER 102 883 TYR 103 884 GLU 104 885 GLN 105 886 LEU 106 887 LYS 107 888 GLU 108 889 LYS 109 890 LEU 110 891 LEU 111 892 PHE 112 893 ALA 113 894 ILE 114 895 GLU 115 896 GLU 116 897 THR 117 898 GLU 118 899 GLY 119 900 PHE 120 901 GLY 121 902 GLN 122 903 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP Q96J02 ITCH . . . . . stop_ 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 $ITCH_C-lobe Human 9606 Eukaryota Metazoa Homo sapiens itch 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 _Details $ITCH_C-lobe 'recombinant technology' . Escherichia coli BL21(DE3) 'pUC derivative' 'N-terminal 6xHIS' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ITCH_C-lobe 1.75 mM 1.0 2.5 '[U-100% 13C; U-100% 15N]' MES 20 mM . . 'natural abundance' 'sodium chloride' 120 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' TCEP 2 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ITCH_C-lobe 1.75 mM 1.0 2.5 '[U-100% 13C; U-100% 15N]' MES 20 mM . . 'natural abundance' 'sodium chloride' 120 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' TCEP 2 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 9.1.0-b63 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' processing refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details '5mM PFG triple-resonance probe' save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 143 . mM pH 6.0 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D C(CO)NH' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '2D 1H-15N HSQC' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'ITCH C-lobe' _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 1 783 2 SER HA H 4.5540 0.0000 1 2 783 2 SER HB2 H 3.9290 0.0000 2 3 783 2 SER HB3 H 3.9290 0.0000 2 4 783 2 SER C C 174.9533 0.0000 1 5 783 2 SER CA C 58.4647 0.0000 1 6 783 2 SER CB C 63.9626 0.0000 1 7 784 3 GLY H H 8.6140 0.0000 1 8 784 3 GLY HA2 H 3.9880 0.0000 2 9 784 3 GLY HA3 H 3.9880 0.0000 2 10 784 3 GLY C C 173.9958 0.0000 1 11 784 3 GLY CA C 45.3601 0.0000 1 12 784 3 GLY N N 111.0742 0.0000 1 13 785 4 MET H H 8.2376 0.0000 1 14 785 4 MET HA H 4.4940 0.0000 1 15 785 4 MET HB2 H 2.0200 0.0000 2 16 785 4 MET HB3 H 2.0820 0.0000 2 17 785 4 MET HG2 H 2.5730 0.0000 2 18 785 4 MET HG3 H 2.5730 0.0000 2 19 785 4 MET HE H 2.1144 0.0000 1 20 785 4 MET C C 175.8827 0.0000 1 21 785 4 MET CA C 55.4796 0.0000 1 22 785 4 MET CB C 33.2375 0.0000 1 23 785 4 MET CG C 31.9290 0.0000 1 24 785 4 MET CE C 17.0801 0.0000 1 25 785 4 MET N N 119.9809 0.0000 1 26 786 5 GLN H H 8.4253 0.0000 1 27 786 5 GLN HA H 4.3150 0.0000 1 28 786 5 GLN HB2 H 1.2930 0.0000 2 29 786 5 GLN HB3 H 1.2930 0.0000 2 30 786 5 GLN HG2 H 2.3520 0.0000 2 31 786 5 GLN HG3 H 2.3520 0.0000 2 32 786 5 GLN HE21 H 7.5270 0.0000 2 33 786 5 GLN HE22 H 6.9520 0.0000 2 34 786 5 GLN C C 175.3180 0.0000 1 35 786 5 GLN CA C 55.7826 0.0000 1 36 786 5 GLN CB C 29.8149 0.0000 1 37 786 5 GLN CG C 33.9410 0.0000 1 38 786 5 GLN CD C 180.4850 0.0000 1 39 786 5 GLN N N 122.2459 0.0000 1 40 786 5 GLN NE2 N 112.7340 0.0000 1 41 787 6 GLU H H 8.3822 0.0000 1 42 787 6 GLU HA H 4.3180 0.0000 1 43 787 6 GLU HB2 H 2.0140 0.0000 2 44 787 6 GLU HB3 H 2.0140 0.0000 2 45 787 6 GLU HG2 H 2.2700 0.0000 2 46 787 6 GLU HG3 H 2.2700 0.0000 2 47 787 6 GLU C C 176.2680 0.0000 1 48 787 6 GLU CA C 56.1944 0.0000 1 49 787 6 GLU CB C 30.3750 0.0000 1 50 787 6 GLU CG C 36.2270 0.0000 1 51 787 6 GLU N N 122.9448 0.0000 1 52 788 7 ILE H H 8.4033 0.0000 1 53 788 7 ILE HA H 3.9520 0.0000 1 54 788 7 ILE HB H 1.8960 0.0000 1 55 788 7 ILE HG12 H 1.6640 0.0000 2 56 788 7 ILE HG13 H 1.1110 0.0000 2 57 788 7 ILE HG2 H 1.0555 0.0000 1 58 788 7 ILE HD1 H 0.7980 0.0000 1 59 788 7 ILE C C 175.1859 0.0000 1 60 788 7 ILE CA C 61.7150 0.0000 1 61 788 7 ILE CB C 38.7795 0.0000 1 62 788 7 ILE CG1 C 28.3050 0.0000 1 63 788 7 ILE CG2 C 18.5570 0.0000 1 64 788 7 ILE CD1 C 13.4340 0.0000 1 65 788 7 ILE N N 124.2508 0.0000 1 66 789 8 ASP H H 9.2132 0.0000 1 67 789 8 ASP HA H 4.8430 0.0000 1 68 789 8 ASP HB2 H 3.2390 0.0000 2 69 789 8 ASP HB3 H 2.7750 0.0000 2 70 789 8 ASP C C 176.3657 0.0000 1 71 789 8 ASP CA C 53.3421 0.0000 1 72 789 8 ASP CB C 41.7941 0.0000 1 73 789 8 ASP N N 129.0979 0.0000 1 74 790 9 LEU H H 8.7617 0.0000 1 75 790 9 LEU HA H 4.2010 0.0000 1 76 790 9 LEU HB2 H 1.8270 0.0000 2 77 790 9 LEU HB3 H 1.5720 0.0000 2 78 790 9 LEU HG H 1.9050 0.0000 1 79 790 9 LEU HD1 H 0.9830 0.0000 2 80 790 9 LEU HD2 H 0.9560 0.0000 2 81 790 9 LEU C C 179.0722 0.0000 1 82 790 9 LEU CA C 58.0258 0.0000 1 83 790 9 LEU CB C 41.8091 0.0000 1 84 790 9 LEU CG C 27.8650 0.0000 1 85 790 9 LEU CD1 C 23.6410 0.0000 2 86 790 9 LEU CD2 C 24.3820 0.0000 2 87 790 9 LEU N N 126.8743 0.0000 1 88 791 10 ASN H H 8.3492 0.0000 1 89 791 10 ASN HA H 4.3210 0.0000 1 90 791 10 ASN HB2 H 3.0380 0.0000 2 91 791 10 ASN HB3 H 2.7660 0.0000 2 92 791 10 ASN HD21 H 7.9810 0.0000 2 93 791 10 ASN HD22 H 7.0040 0.0000 2 94 791 10 ASN C C 177.3785 0.0000 1 95 791 10 ASN CA C 56.3761 0.0000 1 96 791 10 ASN CB C 38.0027 0.0000 1 97 791 10 ASN CG C 176.4280 0.0000 1 98 791 10 ASN N N 118.0279 0.0000 1 99 791 10 ASN ND2 N 114.8960 0.0000 1 100 792 11 ASP H H 7.8654 0.0000 1 101 792 11 ASP HA H 4.4840 0.0000 1 102 792 11 ASP HB2 H 3.1930 0.0000 2 103 792 11 ASP HB3 H 2.9470 0.0000 2 104 792 11 ASP C C 177.3057 0.0000 1 105 792 11 ASP CA C 57.3014 0.0000 1 106 792 11 ASP CB C 42.7295 0.0000 1 107 792 11 ASP N N 122.0744 0.0000 1 108 793 12 TRP H H 5.4959 0.0000 1 109 793 12 TRP HA H 4.1791 0.0000 1 110 793 12 TRP HB2 H 3.1451 0.0000 2 111 793 12 TRP HB3 H 2.5910 0.0000 2 112 793 12 TRP HD1 H 6.4406 0.0000 1 113 793 12 TRP HE1 H 9.9303 0.0000 1 114 793 12 TRP HZ2 H 6.9127 0.0000 1 115 793 12 TRP HZ3 H 6.7830 0.0000 1 116 793 12 TRP HH2 H 7.1288 0.0000 1 117 793 12 TRP C C 177.4731 0.0000 1 118 793 12 TRP CA C 58.1098 0.0000 1 119 793 12 TRP CB C 30.0076 0.0000 1 120 793 12 TRP CD1 C 124.1030 0.0000 1 121 793 12 TRP CZ2 C 112.1059 0.0000 1 122 793 12 TRP CZ3 C 120.9123 0.0000 1 123 793 12 TRP CH2 C 123.5752 0.0000 1 124 793 12 TRP N N 119.4168 0.0000 1 125 793 12 TRP NE1 N 126.1602 0.0000 1 126 794 13 GLN H H 7.4335 0.0000 1 127 794 13 GLN HA H 3.2210 0.0000 1 128 794 13 GLN HB2 H 1.3070 0.0000 2 129 794 13 GLN HB3 H 1.1880 0.0000 2 130 794 13 GLN HG2 H 1.1130 0.0000 2 131 794 13 GLN HG3 H 0.3060 0.0000 2 132 794 13 GLN HE21 H 6.6580 0.0000 2 133 794 13 GLN HE22 H 5.8240 0.0000 2 134 794 13 GLN C C 179.1701 0.0000 1 135 794 13 GLN CA C 58.7114 0.0000 1 136 794 13 GLN CB C 29.0556 0.0000 1 137 794 13 GLN CG C 33.2100 0.0000 1 138 794 13 GLN CD C 179.8520 0.0000 1 139 794 13 GLN N N 113.4463 0.0000 1 140 794 13 GLN NE2 N 108.5990 0.0000 1 141 795 14 ARG H H 7.8977 0.0000 1 142 795 14 ARG HA H 3.9180 0.0000 1 143 795 14 ARG HB2 H 1.7870 0.0000 2 144 795 14 ARG HB3 H 1.4910 0.0000 2 145 795 14 ARG HG2 H 1.3320 0.0000 2 146 795 14 ARG HG3 H 1.1300 0.0000 2 147 795 14 ARG HD2 H 3.1310 0.0000 2 148 795 14 ARG HD3 H 3.1310 0.0000 2 149 795 14 ARG C C 177.3761 0.0000 1 150 795 14 ARG CA C 58.3619 0.0000 1 151 795 14 ARG CB C 30.5548 0.0000 1 152 795 14 ARG CG C 27.4420 0.0000 1 153 795 14 ARG CD C 43.5090 0.0000 1 154 795 14 ARG N N 118.0596 0.0000 1 155 796 15 HIS H H 7.1680 0.0000 1 156 796 15 HIS HA H 4.9050 0.0000 1 157 796 15 HIS HB2 H 3.3200 0.0000 2 158 796 15 HIS HB3 H 2.8400 0.0000 2 159 796 15 HIS HD2 H 7.5873 0.0000 1 160 796 15 HIS HE1 H 7.9810 0.0000 1 161 796 15 HIS C C 172.4734 0.0000 1 162 796 15 HIS CA C 56.1614 0.0000 1 163 796 15 HIS CB C 30.6058 0.0000 1 164 796 15 HIS CD2 C 121.6659 0.0000 1 165 796 15 HIS CE1 C 138.2301 0.0000 1 166 796 15 HIS N N 115.2812 0.0000 1 167 797 16 ALA H H 6.8590 0.0000 1 168 797 16 ALA HA H 5.5020 0.0000 1 169 797 16 ALA HB H 1.6690 0.0000 1 170 797 16 ALA C C 176.7222 0.0000 1 171 797 16 ALA CA C 51.1660 0.0000 1 172 797 16 ALA CB C 20.7002 0.0000 1 173 797 16 ALA N N 121.5162 0.0000 1 174 798 17 ILE H H 8.8833 0.0000 1 175 798 17 ILE HA H 4.2240 0.0000 1 176 798 17 ILE HB H 1.8110 0.0000 1 177 798 17 ILE HG12 H 1.3460 0.0000 2 178 798 17 ILE HG13 H 1.1540 0.0000 2 179 798 17 ILE HG2 H 0.8560 0.0000 1 180 798 17 ILE HD1 H 0.8520 0.0000 1 181 798 17 ILE C C 173.7086 0.0000 1 182 798 17 ILE CA C 59.1840 0.0000 1 183 798 17 ILE CB C 40.2275 0.0000 1 184 798 17 ILE CG1 C 26.6190 0.0000 1 185 798 17 ILE CG2 C 17.5320 0.0000 1 186 798 17 ILE CD1 C 12.8320 0.0000 1 187 798 17 ILE N N 120.7281 0.0000 1 188 799 18 TYR H H 8.3340 0.0000 1 189 799 18 TYR HA H 5.5370 0.0000 1 190 799 18 TYR HB2 H 2.9560 0.0000 2 191 799 18 TYR HB3 H 2.7650 0.0000 2 192 799 18 TYR HD1 H 7.0441 0.0000 3 193 799 18 TYR HD2 H 7.0441 0.0000 3 194 799 18 TYR HE1 H 6.7624 0.0000 3 195 799 18 TYR HE2 H 6.7624 0.0000 3 196 799 18 TYR C C 176.0863 0.0000 1 197 799 18 TYR CA C 55.8797 0.0000 1 198 799 18 TYR CB C 41.7376 0.0000 1 199 799 18 TYR CD1 C 132.4776 0.0000 3 200 799 18 TYR CD2 C 132.4776 0.0000 3 201 799 18 TYR CE1 C 117.9678 0.0000 3 202 799 18 TYR CE2 C 117.9678 0.0000 3 203 799 18 TYR N N 121.5241 0.0000 1 204 800 19 ARG H H 9.1252 0.0000 1 205 800 19 ARG HA H 4.6070 0.0000 1 206 800 19 ARG HB2 H 1.5580 0.0000 2 207 800 19 ARG HB3 H 1.4410 0.0000 2 208 800 19 ARG HG2 H 1.3440 0.0000 2 209 800 19 ARG HG3 H 1.1640 0.0000 2 210 800 19 ARG HD2 H 3.2240 0.0000 2 211 800 19 ARG HD3 H 2.8110 0.0000 2 212 800 19 ARG C C 175.1860 0.0000 1 213 800 19 ARG CA C 55.1220 0.0000 1 214 800 19 ARG CB C 32.0893 0.0000 1 215 800 19 ARG CG C 26.8690 0.0000 1 216 800 19 ARG CD C 43.5470 0.0000 1 217 800 19 ARG N N 122.9721 0.0000 1 218 801 20 HIS H H 9.1739 0.0000 1 219 801 20 HIS HA H 4.1833 0.0000 1 220 801 20 HIS HB2 H 3.5356 0.0000 2 221 801 20 HIS HB3 H 3.2399 0.0000 2 222 801 20 HIS HD2 H 7.1397 0.0000 1 223 801 20 HIS HE1 H 8.3313 0.0000 1 224 801 20 HIS C C 172.5980 0.0000 1 225 801 20 HIS CA C 58.1293 0.0000 1 226 801 20 HIS CB C 27.4615 0.0000 1 227 801 20 HIS CD2 C 119.5919 0.0000 1 228 801 20 HIS CE1 C 136.1432 0.0000 1 229 801 20 HIS N N 119.0723 0.0000 1 230 802 21 TYR H H 7.4489 0.0000 1 231 802 21 TYR HA H 4.8030 0.0000 1 232 802 21 TYR HB2 H 3.1260 0.0000 2 233 802 21 TYR HB3 H 2.3380 0.0000 2 234 802 21 TYR HD1 H 6.7991 0.0000 3 235 802 21 TYR HD2 H 6.7991 0.0000 3 236 802 21 TYR HE1 H 6.9090 0.0000 3 237 802 21 TYR HE2 H 6.9090 0.0000 3 238 802 21 TYR C C 173.9117 0.0000 1 239 802 21 TYR CA C 56.4874 0.0000 1 240 802 21 TYR CB C 44.8935 0.0000 1 241 802 21 TYR CD1 C 132.4307 0.0000 3 242 802 21 TYR CD2 C 132.4307 0.0000 3 243 802 21 TYR CE1 C 118.2493 0.0000 3 244 802 21 TYR CE2 C 118.2493 0.0000 3 245 802 21 TYR N N 114.5649 0.0000 1 246 803 22 ALA H H 8.8335 0.0000 1 247 803 22 ALA HA H 4.7540 0.0000 1 248 803 22 ALA HB H 1.4970 0.0000 1 249 803 22 ALA C C 178.0021 0.0000 1 250 803 22 ALA CA C 50.1637 0.0000 1 251 803 22 ALA CB C 22.0378 0.0000 1 252 803 22 ALA N N 120.9438 0.0000 1 253 804 23 ARG H H 8.9859 0.0000 1 254 804 23 ARG HA H 3.6040 0.0000 1 255 804 23 ARG HB2 H 1.9670 0.0000 2 256 804 23 ARG HB3 H 1.9670 0.0000 2 257 804 23 ARG HG2 H 1.7360 0.0000 2 258 804 23 ARG HG3 H 1.7360 0.0000 2 259 804 23 ARG HD2 H 3.3480 0.0000 2 260 804 23 ARG HD3 H 3.3480 0.0000 2 261 804 23 ARG C C 175.3816 0.0000 1 262 804 23 ARG CA C 58.2041 0.0000 1 263 804 23 ARG CB C 29.6545 0.0000 1 264 804 23 ARG CG C 27.4590 0.0000 1 265 804 23 ARG CD C 43.1880 0.0000 1 266 804 23 ARG N N 119.6300 0.0000 1 267 805 24 THR H H 6.8635 0.0000 1 268 805 24 THR HA H 4.2300 0.0000 1 269 805 24 THR HB H 4.5490 0.0000 1 270 805 24 THR HG2 H 1.1510 0.0000 1 271 805 24 THR C C 175.5305 0.0000 1 272 805 24 THR CA C 60.0658 0.0000 1 273 805 24 THR CB C 68.7156 0.0000 1 274 805 24 THR CG2 C 21.7920 0.0000 1 275 805 24 THR N N 99.7982 0.0000 1 276 806 25 SER H H 7.7539 0.0000 1 277 806 25 SER HA H 4.4060 0.0000 1 278 806 25 SER HB2 H 4.4240 0.0000 2 279 806 25 SER HB3 H 3.8520 0.0000 2 280 806 25 SER C C 175.9280 0.0000 1 281 806 25 SER CA C 60.2765 0.0000 1 282 806 25 SER CB C 63.6085 0.0000 1 283 806 25 SER N N 120.0060 0.0000 1 284 807 26 LYS H H 9.1015 0.0000 1 285 807 26 LYS HA H 3.3170 0.0000 1 286 807 26 LYS HB2 H 0.9020 0.0000 2 287 807 26 LYS HB3 H 0.5160 0.0000 2 288 807 26 LYS HG2 H 0.9130 0.0000 2 289 807 26 LYS HG3 H 0.9130 0.0000 2 290 807 26 LYS HD2 H 1.5730 0.0000 2 291 807 26 LYS HD3 H 1.5730 0.0000 2 292 807 26 LYS HE2 H 3.0050 0.0000 2 293 807 26 LYS HE3 H 3.0050 0.0000 2 294 807 26 LYS C C 176.4457 0.0000 1 295 807 26 LYS CA C 59.4606 0.0000 1 296 807 26 LYS CB C 30.9358 0.0000 1 297 807 26 LYS CG C 24.1960 0.0000 1 298 807 26 LYS CD C 29.1450 0.0000 1 299 807 26 LYS CE C 41.8750 0.0000 1 300 807 26 LYS N N 126.4471 0.0000 1 301 808 27 GLN H H 7.6593 0.0000 1 302 808 27 GLN HA H 3.8320 0.0000 1 303 808 27 GLN HB2 H 1.8170 0.0000 2 304 808 27 GLN HB3 H 1.6740 0.0000 2 305 808 27 GLN HG2 H 3.2970 0.0000 2 306 808 27 GLN HG3 H 2.5920 0.0000 2 307 808 27 GLN HE21 H 8.2830 0.0000 2 308 808 27 GLN HE22 H 7.2500 0.0000 2 309 808 27 GLN C C 177.0125 0.0000 1 310 808 27 GLN CA C 61.2824 0.0000 1 311 808 27 GLN CB C 26.1716 0.0000 1 312 808 27 GLN CG C 35.4200 0.0000 1 313 808 27 GLN CD C 179.9210 0.0000 1 314 808 27 GLN N N 111.5227 0.0000 1 315 808 27 GLN NE2 N 111.6510 0.0000 1 316 809 28 ILE H H 6.4201 0.0000 1 317 809 28 ILE HA H 3.6140 0.0000 1 318 809 28 ILE HB H 2.0460 0.0000 1 319 809 28 ILE HG12 H 0.7470 0.0000 2 320 809 28 ILE HG13 H 0.7470 0.0000 2 321 809 28 ILE HG2 H 0.7440 0.0000 1 322 809 28 ILE HD1 H -0.0180 0.0000 1 323 809 28 ILE C C 177.3590 0.0000 1 324 809 28 ILE CA C 59.9230 0.0000 1 325 809 28 ILE CB C 34.2840 0.0000 1 326 809 28 ILE CG1 C 26.9370 0.0000 1 327 809 28 ILE CG2 C 19.3300 0.0000 1 328 809 28 ILE CD1 C 8.4700 0.0000 1 329 809 28 ILE N N 116.5278 0.0000 1 330 810 29 MET H H 7.6083 0.0000 1 331 810 29 MET HA H 4.2760 0.0000 1 332 810 29 MET HB2 H 1.9710 0.0000 2 333 810 29 MET HB3 H 1.9710 0.0000 2 334 810 29 MET HG2 H 2.5490 0.0000 2 335 810 29 MET HG3 H 2.4250 0.0000 2 336 810 29 MET HE H 2.0115 0.0000 1 337 810 29 MET C C 181.1258 0.0000 1 338 810 29 MET CA C 59.2089 0.0000 1 339 810 29 MET CB C 31.3830 0.0000 1 340 810 29 MET CG C 31.5650 0.0000 1 341 810 29 MET CE C 16.4225 0.0000 1 342 810 29 MET N N 119.2343 0.0000 1 343 811 30 TRP H H 8.6505 0.0000 1 344 811 30 TRP HA H 4.8640 0.0000 1 345 811 30 TRP HB2 H 3.6490 0.0000 2 346 811 30 TRP HB3 H 3.4410 0.0000 2 347 811 30 TRP HD1 H 7.2294 0.0000 1 348 811 30 TRP HE1 H 10.1245 0.0000 1 349 811 30 TRP HZ2 H 7.5595 0.0000 1 350 811 30 TRP HZ3 H 7.0293 0.0000 1 351 811 30 TRP HH2 H 6.9991 0.0000 1 352 811 30 TRP C C 177.2199 0.0000 1 353 811 30 TRP CA C 57.7511 0.0000 1 354 811 30 TRP CB C 30.9672 0.0000 1 355 811 30 TRP CD1 C 124.4628 0.0000 1 356 811 30 TRP CZ2 C 114.7989 0.0000 1 357 811 30 TRP CZ3 C 121.9266 0.0000 1 358 811 30 TRP CH2 C 124.1282 0.0000 1 359 811 30 TRP N N 119.5174 0.0000 1 360 811 30 TRP NE1 N 128.5340 0.0000 1 361 812 31 PHE H H 8.4696 0.0000 1 362 812 31 PHE HA H 3.9610 0.0000 1 363 812 31 PHE HB2 H 3.0110 0.0000 2 364 812 31 PHE HB3 H 2.9810 0.0000 2 365 812 31 PHE HD1 H 6.0282 0.0000 3 366 812 31 PHE HD2 H 6.0282 0.0000 3 367 812 31 PHE HE1 H 5.8278 0.0000 3 368 812 31 PHE HE2 H 5.8278 0.0000 3 369 812 31 PHE HZ H 6.5968 0.0000 1 370 812 31 PHE C C 176.2502 0.0000 1 371 812 31 PHE CA C 63.0290 0.0000 1 372 812 31 PHE CB C 38.3620 0.0000 1 373 812 31 PHE CD1 C 130.9000 0.0000 3 374 812 31 PHE CD2 C 130.6500 0.0000 3 375 812 31 PHE CE1 C 130.6500 0.0000 3 376 812 31 PHE CE2 C 130.9000 0.0000 3 377 812 31 PHE CZ C 127.7962 0.0000 1 378 812 31 PHE N N 122.5613 0.0000 1 379 813 32 TRP H H 8.0956 0.0000 1 380 813 32 TRP HA H 4.4360 0.0000 1 381 813 32 TRP HB2 H 3.2390 0.0000 2 382 813 32 TRP HB3 H 3.0840 0.0000 2 383 813 32 TRP HD1 H 7.2894 0.0000 1 384 813 32 TRP HE1 H 9.9303 0.0000 1 385 813 32 TRP HE3 H 7.0677 0.0000 1 386 813 32 TRP HZ2 H 7.3085 0.0000 1 387 813 32 TRP HZ3 H 5.6991 0.0000 1 388 813 32 TRP HH2 H 5.9258 0.0000 1 389 813 32 TRP C C 178.9002 0.0000 1 390 813 32 TRP CA C 59.5455 0.0000 1 391 813 32 TRP CB C 29.0405 0.0000 1 392 813 32 TRP CD1 C 129.2372 0.0000 1 393 813 32 TRP CE3 C 120.2073 0.0000 1 394 813 32 TRP CZ2 C 113.9047 0.0000 1 395 813 32 TRP CZ3 C 121.3695 0.0000 1 396 813 32 TRP CH2 C 124.0915 0.0000 1 397 813 32 TRP N N 117.3766 0.0000 1 398 813 32 TRP NE1 N 126.1602 0.0000 1 399 814 33 GLN H H 8.2052 0.0000 1 400 814 33 GLN HA H 3.9990 0.0000 1 401 814 33 GLN HB2 H 2.3940 0.0000 2 402 814 33 GLN HB3 H 2.3170 0.0000 2 403 814 33 GLN HG2 H 2.3730 0.0000 2 404 814 33 GLN HG3 H 2.1830 0.0000 2 405 814 33 GLN HE21 H 6.5940 0.0000 2 406 814 33 GLN HE22 H 6.1230 0.0000 2 407 814 33 GLN C C 177.5013 0.0000 1 408 814 33 GLN CA C 59.5110 0.0000 1 409 814 33 GLN CB C 28.0170 0.0000 1 410 814 33 GLN CG C 32.7780 0.0000 1 411 814 33 GLN CD C 179.1850 0.0000 1 412 814 33 GLN N N 122.5753 0.0000 1 413 814 33 GLN NE2 N 109.0000 0.0000 1 414 815 34 PHE H H 8.7417 0.0000 1 415 815 34 PHE HA H 4.7630 0.0000 1 416 815 34 PHE HB2 H 3.4140 0.0000 2 417 815 34 PHE HB3 H 3.0920 0.0000 2 418 815 34 PHE HD1 H 6.8043 0.0000 3 419 815 34 PHE HD2 H 6.8043 0.0000 3 420 815 34 PHE HE1 H 7.0319 0.0000 3 421 815 34 PHE HE2 H 7.0319 0.0000 3 422 815 34 PHE C C 176.4484 0.0000 1 423 815 34 PHE CA C 60.5781 0.0000 1 424 815 34 PHE CB C 38.0742 0.0000 1 425 815 34 PHE CD1 C 131.5651 0.0000 3 426 815 34 PHE CD2 C 131.5651 0.0000 3 427 815 34 PHE CE1 C 131.1416 0.0000 3 428 815 34 PHE CE2 C 131.1416 0.0000 3 429 815 34 PHE N N 122.8752 0.0000 1 430 816 35 VAL H H 8.0342 0.0000 1 431 816 35 VAL HA H 2.8880 0.0000 1 432 816 35 VAL HB H 1.8110 0.0000 1 433 816 35 VAL HG1 H -0.0450 0.0000 2 434 816 35 VAL HG2 H 0.6390 0.0000 2 435 816 35 VAL C C 177.3110 0.0000 1 436 816 35 VAL CA C 66.6078 0.0000 1 437 816 35 VAL CB C 31.3718 0.0000 1 438 816 35 VAL CG1 C 23.0230 0.0000 2 439 816 35 VAL CG2 C 23.7300 0.0000 2 440 816 35 VAL N N 117.9742 0.0000 1 441 817 36 LYS H H 7.8221 0.0000 1 442 817 36 LYS HA H 3.8840 0.0000 1 443 817 36 LYS HB2 H 2.0020 0.0000 2 444 817 36 LYS HB3 H 1.9130 0.0000 2 445 817 36 LYS HG2 H 1.4280 0.0000 2 446 817 36 LYS HG3 H 1.5580 0.0000 2 447 817 36 LYS HD2 H 1.6870 0.0000 2 448 817 36 LYS HD3 H 1.6870 0.0000 2 449 817 36 LYS HE2 H 2.9330 0.0000 2 450 817 36 LYS HE3 H 2.9330 0.0000 2 451 817 36 LYS C C 177.3281 0.0000 1 452 817 36 LYS CA C 59.1831 0.0000 1 453 817 36 LYS CB C 32.6525 0.0000 1 454 817 36 LYS CG C 25.8260 0.0000 1 455 817 36 LYS CD C 29.4230 0.0000 1 456 817 36 LYS CE C 42.1920 0.0000 1 457 817 36 LYS N N 117.6017 0.0000 1 458 818 37 GLU H H 7.8281 0.0000 1 459 818 37 GLU HA H 4.0900 0.0000 1 460 818 37 GLU HB2 H 2.2290 0.0000 2 461 818 37 GLU HB3 H 2.1160 0.0000 2 462 818 37 GLU HG2 H 2.4260 0.0000 2 463 818 37 GLU HG3 H 2.2920 0.0000 2 464 818 37 GLU C C 177.8880 0.0000 1 465 818 37 GLU CA C 58.4871 0.0000 1 466 818 37 GLU CB C 30.3000 0.0000 1 467 818 37 GLU CG C 36.9280 0.0000 1 468 818 37 GLU N N 118.3765 0.0000 1 469 819 38 ILE H H 7.2499 0.0000 1 470 819 38 ILE HA H 4.3530 0.0000 1 471 819 38 ILE HB H 1.9000 0.0000 1 472 819 38 ILE HG12 H 1.3810 0.0000 2 473 819 38 ILE HG13 H 1.3810 0.0000 2 474 819 38 ILE HG2 H 0.3870 0.0000 1 475 819 38 ILE HD1 H 0.2140 0.0000 1 476 819 38 ILE C C 174.0891 0.0000 1 477 819 38 ILE CA C 61.4853 0.0000 1 478 819 38 ILE CB C 38.3320 0.0000 1 479 819 38 ILE CG1 C 23.4800 0.0000 1 480 819 38 ILE CG2 C 16.9820 0.0000 1 481 819 38 ILE CD1 C 12.5400 0.0000 1 482 819 38 ILE N N 113.4661 0.0000 1 483 820 39 ASP H H 7.4415 0.0000 1 484 820 39 ASP HA H 4.6470 0.0000 1 485 820 39 ASP HB2 H 3.1930 0.0000 2 486 820 39 ASP HB3 H 2.7840 0.0000 2 487 820 39 ASP C C 176.6935 0.0000 1 488 820 39 ASP CA C 52.4208 0.0000 1 489 820 39 ASP CB C 41.9304 0.0000 1 490 820 39 ASP N N 115.5141 0.0000 1 491 821 40 ASN H H 8.8071 0.0000 1 492 821 40 ASN HA H 4.3310 0.0000 1 493 821 40 ASN HB2 H 2.8890 0.0000 2 494 821 40 ASN HB3 H 2.8890 0.0000 2 495 821 40 ASN HD21 H 7.9060 0.0000 2 496 821 40 ASN HD22 H 7.2520 0.0000 2 497 821 40 ASN C C 177.1640 0.0000 1 498 821 40 ASN CA C 57.8097 0.0000 1 499 821 40 ASN CB C 39.5117 0.0000 1 500 821 40 ASN CG C 176.1140 0.0000 1 501 821 40 ASN N N 116.2240 0.0000 1 502 821 40 ASN ND2 N 115.9010 0.0000 1 503 822 41 GLU H H 8.4039 0.0000 1 504 822 41 GLU HA H 4.0190 0.0000 1 505 822 41 GLU HB2 H 2.3680 0.0000 2 506 822 41 GLU HB3 H 2.3110 0.0000 2 507 822 41 GLU HG2 H 2.3550 0.0000 2 508 822 41 GLU HG3 H 2.3550 0.0000 2 509 822 41 GLU C C 179.5372 0.0000 1 510 822 41 GLU CA C 60.2953 0.0000 1 511 822 41 GLU CB C 28.7809 0.0000 1 512 822 41 GLU CG C 36.5100 0.0000 1 513 822 41 GLU N N 119.5645 0.0000 1 514 823 42 LYS H H 8.2216 0.0000 1 515 823 42 LYS HA H 4.0070 0.0000 1 516 823 42 LYS HB2 H 2.3620 0.0000 2 517 823 42 LYS HB3 H 2.1800 0.0000 2 518 823 42 LYS HG2 H 1.8840 0.0000 2 519 823 42 LYS HG3 H 1.4700 0.0000 2 520 823 42 LYS HD2 H 1.6310 0.0000 2 521 823 42 LYS HD3 H 1.6310 0.0000 2 522 823 42 LYS HE2 H 3.0400 0.0000 2 523 823 42 LYS HE3 H 3.0400 0.0000 2 524 823 42 LYS C C 179.0383 0.0000 1 525 823 42 LYS CA C 59.7639 0.0000 1 526 823 42 LYS CB C 32.8220 0.0000 1 527 823 42 LYS CG C 26.4050 0.0000 1 528 823 42 LYS CD C 28.8520 0.0000 1 529 823 42 LYS CE C 41.9730 0.0000 1 530 823 42 LYS N N 120.3720 0.0000 1 531 824 43 ARG H H 8.7019 0.0000 1 532 824 43 ARG HA H 4.0430 0.0000 1 533 824 43 ARG HB2 H 2.0920 0.0000 2 534 824 43 ARG HB3 H 2.0920 0.0000 2 535 824 43 ARG HG2 H 1.6350 0.0000 2 536 824 43 ARG HG3 H 1.6350 0.0000 2 537 824 43 ARG HD2 H 3.2920 0.0000 2 538 824 43 ARG HD3 H 3.2920 0.0000 2 539 824 43 ARG C C 178.3906 0.0000 1 540 824 43 ARG CA C 61.0751 0.0000 1 541 824 43 ARG CB C 30.7327 0.0000 1 542 824 43 ARG CG C 29.2100 0.0000 1 543 824 43 ARG CD C 44.5680 0.0000 1 544 824 43 ARG N N 119.9966 0.0000 1 545 825 44 MET H H 8.3010 0.0000 1 546 825 44 MET HA H 4.1550 0.0000 1 547 825 44 MET HB2 H 2.5010 0.0000 2 548 825 44 MET HB3 H 2.2370 0.0000 2 549 825 44 MET HG2 H 2.8590 0.0000 2 550 825 44 MET HG3 H 2.6480 0.0000 2 551 825 44 MET HE H 2.1098 0.0000 1 552 825 44 MET C C 178.5920 0.0000 1 553 825 44 MET CA C 59.1916 0.0000 1 554 825 44 MET CB C 32.7418 0.0000 1 555 825 44 MET CG C 32.4890 0.0000 1 556 825 44 MET CE C 17.2568 0.0000 1 557 825 44 MET N N 118.0461 0.0000 1 558 826 45 ARG H H 7.9826 0.0000 1 559 826 45 ARG HA H 4.1952 0.0000 1 560 826 45 ARG HB2 H 2.0503 0.0000 2 561 826 45 ARG HB3 H 2.0503 0.0000 2 562 826 45 ARG HG2 H 1.8880 0.0000 2 563 826 45 ARG HG3 H 1.7171 0.0000 2 564 826 45 ARG HD2 H 3.1808 0.0000 2 565 826 45 ARG HD3 H 3.1808 0.0000 2 566 826 45 ARG C C 179.1664 0.0000 1 567 826 45 ARG CA C 59.2261 0.0000 1 568 826 45 ARG CB C 30.1553 0.0000 1 569 826 45 ARG CG C 27.6303 0.0000 1 570 826 45 ARG CD C 43.2397 0.0000 1 571 826 45 ARG N N 119.9927 0.0000 1 572 827 46 LEU H H 8.7106 0.0000 1 573 827 46 LEU HA H 4.4540 0.0000 1 574 827 46 LEU HB2 H 2.6630 0.0000 2 575 827 46 LEU HB3 H 1.7850 0.0000 2 576 827 46 LEU HG H 2.1530 0.0000 1 577 827 46 LEU HD1 H 1.3516 0.0000 2 578 827 46 LEU HD2 H 1.2033 0.0000 2 579 827 46 LEU C C 178.0890 0.0000 1 580 827 46 LEU CA C 58.4710 0.0000 1 581 827 46 LEU CB C 41.7623 0.0000 1 582 827 46 LEU CG C 27.6340 0.0000 1 583 827 46 LEU CD1 C 23.8214 0.0000 2 584 827 46 LEU CD2 C 27.6931 0.0000 2 585 827 46 LEU N N 123.1414 0.0000 1 586 828 47 LEU H H 8.6977 0.0000 1 587 828 47 LEU HA H 4.3226 0.0000 1 588 828 47 LEU HB2 H 2.1357 0.0000 2 589 828 47 LEU HB3 H 1.6157 0.0000 2 590 828 47 LEU HG H 1.8366 0.0000 1 591 828 47 LEU HD1 H 0.5428 0.0000 2 592 828 47 LEU HD2 H 0.7484 0.0000 2 593 828 47 LEU C C 180.5350 0.0000 1 594 828 47 LEU CA C 58.9646 0.0000 1 595 828 47 LEU CB C 41.8878 0.0000 1 596 828 47 LEU CG C 26.3739 0.0000 1 597 828 47 LEU CD1 C 25.5320 0.0000 2 598 828 47 LEU CD2 C 24.3190 0.0000 2 599 828 47 LEU N N 121.1041 0.0000 1 600 829 48 GLN H H 8.7833 0.0000 1 601 829 48 GLN HA H 3.9370 0.0000 1 602 829 48 GLN HB2 H 2.2600 0.0000 2 603 829 48 GLN HB3 H 2.1340 0.0000 2 604 829 48 GLN HG2 H 2.2980 0.0000 2 605 829 48 GLN HG3 H 2.1110 0.0000 2 606 829 48 GLN HE21 H 7.4710 0.0000 2 607 829 48 GLN HE22 H 6.7610 0.0000 2 608 829 48 GLN C C 178.6394 0.0000 1 609 829 48 GLN CA C 59.1490 0.0000 1 610 829 48 GLN CB C 28.3389 0.0000 1 611 829 48 GLN CG C 33.6600 0.0000 1 612 829 48 GLN CD C 179.0050 0.0000 1 613 829 48 GLN N N 123.0467 0.0000 1 614 829 48 GLN NE2 N 110.7490 0.0000 1 615 830 49 PHE H H 8.8289 0.0000 1 616 830 49 PHE HA H 4.4210 0.0000 1 617 830 49 PHE HB2 H 3.6500 0.0000 2 618 830 49 PHE HB3 H 3.5370 0.0000 2 619 830 49 PHE HD1 H 7.2446 0.0000 3 620 830 49 PHE HD2 H 7.2446 0.0000 3 621 830 49 PHE C C 176.4480 0.0000 1 622 830 49 PHE CA C 60.4185 0.0000 1 623 830 49 PHE CB C 39.4928 0.0000 1 624 830 49 PHE CD1 C 131.5280 0.0000 3 625 830 49 PHE CD2 C 131.5280 0.0000 3 626 830 49 PHE N N 122.5793 0.0000 1 627 831 50 VAL H H 8.0108 0.0000 1 628 831 50 VAL HA H 3.6290 0.0000 1 629 831 50 VAL HB H 2.2670 0.0000 1 630 831 50 VAL HG1 H 0.6720 0.0000 2 631 831 50 VAL HG2 H 1.4620 0.0000 2 632 831 50 VAL C C 174.3961 0.0000 1 633 831 50 VAL CA C 65.7905 0.0000 1 634 831 50 VAL CB C 33.1440 0.0000 1 635 831 50 VAL CG1 C 22.3100 0.0000 2 636 831 50 VAL CG2 C 24.9520 0.0000 2 637 831 50 VAL N N 114.8254 0.0000 1 638 832 51 THR H H 8.3852 0.0000 1 639 832 51 THR HA H 5.2010 0.0000 1 640 832 51 THR HB H 4.5360 0.0000 1 641 832 51 THR HG2 H 1.3710 0.0000 1 642 832 51 THR C C 177.0413 0.0000 1 643 832 51 THR CA C 61.7114 0.0000 1 644 832 51 THR CB C 72.2580 0.0000 1 645 832 51 THR CG2 C 21.1640 0.0000 1 646 832 51 THR N N 103.1105 0.0000 1 647 833 52 GLY H H 8.5523 0.0000 1 648 833 52 GLY HA2 H 4.4570 0.0000 2 649 833 52 GLY HA3 H 3.9150 0.0000 2 650 833 52 GLY C C 173.2746 0.0000 1 651 833 52 GLY CA C 45.3746 0.0000 1 652 833 52 GLY N N 111.9377 0.0000 1 653 834 53 THR H H 8.0617 0.0000 1 654 834 53 THR HA H 4.8330 0.0000 1 655 834 53 THR HB H 4.1710 0.0000 1 656 834 53 THR HG2 H 1.1550 0.0000 1 657 834 53 THR C C 170.7296 0.0000 1 658 834 53 THR CA C 59.6072 0.0000 1 659 834 53 THR CB C 69.9457 0.0000 1 660 834 53 THR CG2 C 20.0830 0.0000 1 661 834 53 THR N N 114.9332 0.0000 1 662 835 54 SER H H 8.1715 0.0000 1 663 835 54 SER HA H 4.4760 0.0000 1 664 835 54 SER HB2 H 4.1210 0.0000 2 665 835 54 SER HB3 H 3.8360 0.0000 2 666 835 54 SER C C 172.9314 0.0000 1 667 835 54 SER CA C 57.6551 0.0000 1 668 835 54 SER CB C 64.0814 0.0000 1 669 835 54 SER N N 116.6061 0.0000 1 670 836 55 ARG H H 7.7521 0.0000 1 671 836 55 ARG HA H 4.3290 0.0000 1 672 836 55 ARG HB2 H 1.6930 0.0000 2 673 836 55 ARG HB3 H 1.6290 0.0000 2 674 836 55 ARG HG2 H 1.5580 0.0000 2 675 836 55 ARG HG3 H 1.5060 0.0000 2 676 836 55 ARG HD2 H 3.1450 0.0000 2 677 836 55 ARG HD3 H 3.1450 0.0000 2 678 836 55 ARG C C 175.3439 0.0000 1 679 836 55 ARG CA C 55.0637 0.0000 1 680 836 55 ARG CB C 31.7000 0.0000 1 681 836 55 ARG CG C 26.8200 0.0000 1 682 836 55 ARG CD C 43.2270 0.0000 1 683 836 55 ARG N N 120.9680 0.0000 1 684 837 56 LEU H H 8.2888 0.0000 1 685 837 56 LEU HA H 4.3728 0.0000 1 686 837 56 LEU HB2 H 1.3151 0.0000 2 687 837 56 LEU HB3 H 1.0382 0.0000 2 688 837 56 LEU HG H 1.1693 0.0000 1 689 837 56 LEU HD1 H 0.0402 0.0000 2 690 837 56 LEU HD2 H 0.3240 0.0000 2 691 837 56 LEU C C 175.0998 0.0000 1 692 837 56 LEU CA C 51.8323 0.0000 1 693 837 56 LEU CB C 43.2922 0.0000 1 694 837 56 LEU CG C 26.4685 0.0000 1 695 837 56 LEU CD1 C 23.3950 0.0000 2 696 837 56 LEU CD2 C 25.6869 0.0000 2 697 837 56 LEU N N 125.4541 0.0000 1 698 838 57 PRO HA H 4.5030 0.0000 1 699 838 57 PRO HB2 H 2.3340 0.0000 2 700 838 57 PRO HB3 H 1.9360 0.0000 2 701 838 57 PRO HG2 H 1.7472 0.0000 2 702 838 57 PRO HG3 H 1.6897 0.0000 2 703 838 57 PRO HD2 H 3.5520 0.0000 2 704 838 57 PRO HD3 H 2.9500 0.0000 2 705 838 57 PRO C C 178.0210 0.0000 1 706 838 57 PRO CA C 61.9850 0.0000 1 707 838 57 PRO CB C 32.1360 0.0000 1 708 838 57 PRO CG C 27.2350 0.0000 1 709 838 57 PRO CD C 50.1150 0.0000 1 710 839 58 VAL H H 8.6870 0.0000 1 711 839 58 VAL HA H 3.7540 0.0000 1 712 839 58 VAL HB H 2.0340 0.0000 1 713 839 58 VAL HG1 H 0.9580 0.0000 2 714 839 58 VAL HG2 H 1.0300 0.0000 2 715 839 58 VAL C C 177.6390 0.0000 1 716 839 58 VAL CA C 65.6010 0.0000 1 717 839 58 VAL CB C 31.3700 0.0000 1 718 839 58 VAL CG1 C 20.8240 0.0000 2 719 839 58 VAL CG2 C 21.4920 0.0000 2 720 839 58 VAL N N 123.0410 0.0000 1 721 840 59 GLY H H 8.6110 0.0000 1 722 840 59 GLY HA2 H 4.0370 0.0000 2 723 840 59 GLY HA3 H 4.0370 0.0000 2 724 840 59 GLY C C 174.8170 0.0000 1 725 840 59 GLY CA C 44.4780 0.0000 1 726 840 59 GLY N N 107.9710 0.0000 1 727 841 60 GLY H H 7.9080 0.0000 1 728 841 60 GLY HA2 H 4.4000 0.0000 2 729 841 60 GLY HA3 H 3.3570 0.0000 2 730 841 60 GLY C C 174.2500 0.0000 1 731 841 60 GLY CA C 44.6470 0.0000 1 732 841 60 GLY N N 108.0800 0.0000 1 733 842 61 PHE H H 9.4410 0.0000 1 734 842 61 PHE HA H 3.7640 0.0000 1 735 842 61 PHE HB2 H 3.3870 0.0000 2 736 842 61 PHE HB3 H 2.8190 0.0000 2 737 842 61 PHE HD1 H 7.4707 0.0000 3 738 842 61 PHE HD2 H 7.4707 0.0000 3 739 842 61 PHE HE1 H 6.5461 0.0000 3 740 842 61 PHE HE2 H 6.5461 0.0000 3 741 842 61 PHE HZ H 5.5227 0.0000 1 742 842 61 PHE C C 178.5670 0.0000 1 743 842 61 PHE CA C 63.1990 0.0000 1 744 842 61 PHE CB C 39.1680 0.0000 1 745 842 61 PHE CD1 C 131.0397 0.0000 3 746 842 61 PHE CD2 C 131.0397 0.0000 3 747 842 61 PHE CE1 C 130.6455 0.0000 3 748 842 61 PHE CE2 C 130.6455 0.0000 3 749 842 61 PHE CZ C 128.5517 0.0000 1 750 842 61 PHE N N 118.8870 0.0000 1 751 843 62 ALA H H 9.3620 0.0000 1 752 843 62 ALA HA H 3.4770 0.0000 1 753 843 62 ALA HB H 0.7640 0.0000 1 754 843 62 ALA C C 178.7610 0.0000 1 755 843 62 ALA CA C 55.2240 0.0000 1 756 843 62 ALA CB C 18.1700 0.0000 1 757 843 62 ALA N N 123.7100 0.0000 1 758 844 63 ASP H H 7.1480 0.0000 1 759 844 63 ASP HA H 4.7890 0.0000 1 760 844 63 ASP HB2 H 2.9370 0.0000 2 761 844 63 ASP HB3 H 2.1280 0.0000 2 762 844 63 ASP C C 175.1070 0.0000 1 763 844 63 ASP CA C 53.2270 0.0000 1 764 844 63 ASP CB C 41.1280 0.0000 1 765 844 63 ASP N N 114.6810 0.0000 1 766 845 64 LEU H H 6.6830 0.0000 1 767 845 64 LEU HA H 3.9518 0.0000 1 768 845 64 LEU HB2 H 1.9546 0.0000 2 769 845 64 LEU HB3 H 1.6959 0.0000 2 770 845 64 LEU HG H 1.8466 0.0000 1 771 845 64 LEU HD1 H 1.0766 0.0000 2 772 845 64 LEU HD2 H 1.0025 0.0000 2 773 845 64 LEU C C 176.6510 0.0000 1 774 845 64 LEU CA C 56.8460 0.0000 1 775 845 64 LEU CB C 42.9870 0.0000 1 776 845 64 LEU CG C 27.5058 0.0000 1 777 845 64 LEU CD1 C 24.1807 0.0000 2 778 845 64 LEU CD2 C 25.1172 0.0000 2 779 845 64 LEU N N 119.9860 0.0000 1 780 846 65 MET H H 9.0330 0.0000 1 781 846 65 MET HA H 4.8330 0.0000 1 782 846 65 MET HB2 H 2.0510 0.0000 2 783 846 65 MET HB3 H 2.0510 0.0000 2 784 846 65 MET HG2 H 2.7440 0.0000 2 785 846 65 MET HG3 H 2.7120 0.0000 2 786 846 65 MET HE H 2.0297 0.0000 1 787 846 65 MET C C 177.3680 0.0000 1 788 846 65 MET CA C 53.9560 0.0000 1 789 846 65 MET CB C 34.4260 0.0000 1 790 846 65 MET CG C 31.9540 0.0000 1 791 846 65 MET CE C 16.7937 0.0000 1 792 846 65 MET N N 123.5390 0.0000 1 793 847 66 GLY H H 8.6080 0.0000 1 794 847 66 GLY HA2 H 4.8210 0.0000 2 795 847 66 GLY HA3 H 3.8560 0.0000 2 796 847 66 GLY C C 175.1480 0.0000 1 797 847 66 GLY CA C 43.7250 0.0000 1 798 847 66 GLY N N 112.5070 0.0000 1 799 848 67 SER H H 8.5790 0.0000 1 800 848 67 SER HA H 4.2410 0.0000 1 801 848 67 SER HB2 H 3.8560 0.0000 2 802 848 67 SER HB3 H 3.8560 0.0000 2 803 848 67 SER C C 175.5430 0.0000 1 804 848 67 SER CA C 61.2180 0.0000 1 805 848 67 SER CB C 63.2060 0.0000 1 806 848 67 SER N N 116.1570 0.0000 1 807 849 68 ASN H H 8.8390 0.0000 1 808 849 68 ASN HA H 5.0080 0.0000 1 809 849 68 ASN HB2 H 2.9470 0.0000 2 810 849 68 ASN HB3 H 2.6840 0.0000 2 811 849 68 ASN HD21 H 7.5650 0.0000 2 812 849 68 ASN HD22 H 6.9260 0.0000 2 813 849 68 ASN C C 174.5020 0.0000 1 814 849 68 ASN CA C 52.5760 0.0000 1 815 849 68 ASN CB C 39.3550 0.0000 1 816 849 68 ASN CG C 177.7560 0.0000 1 817 849 68 ASN N N 117.9960 0.0000 1 818 849 68 ASN ND2 N 112.4440 0.0000 1 819 850 69 GLY H H 7.4990 0.0000 1 820 850 69 GLY HA2 H 4.5770 0.0000 2 821 850 69 GLY HA3 H 3.8240 0.0000 2 822 850 69 GLY C C 170.6770 0.0000 1 823 850 69 GLY CA C 44.4250 0.0000 1 824 850 69 GLY N N 108.0570 0.0000 1 825 851 70 PRO HA H 4.7250 0.0000 1 826 851 70 PRO HB2 H 2.4520 0.0000 2 827 851 70 PRO HB3 H 1.9870 0.0000 2 828 851 70 PRO HG2 H 2.1770 0.0000 2 829 851 70 PRO HG3 H 1.9760 0.0000 2 830 851 70 PRO HD2 H 3.6360 0.0000 2 831 851 70 PRO HD3 H 3.6360 0.0000 2 832 851 70 PRO C C 176.9471 0.0000 1 833 851 70 PRO CA C 64.6019 0.0000 1 834 851 70 PRO CB C 32.1465 0.0000 1 835 851 70 PRO CG C 27.5980 0.0000 1 836 851 70 PRO CD C 49.6590 0.0000 1 837 852 71 GLN H H 8.4333 0.0000 1 838 852 71 GLN HA H 4.4460 0.0000 1 839 852 71 GLN HB2 H 2.0457 0.0000 2 840 852 71 GLN HB3 H 1.7949 0.0000 2 841 852 71 GLN HG2 H 2.3408 0.0000 2 842 852 71 GLN HG3 H 2.2461 0.0000 2 843 852 71 GLN HE21 H 7.7090 0.0000 2 844 852 71 GLN HE22 H 6.8150 0.0000 2 845 852 71 GLN C C 173.1542 0.0000 1 846 852 71 GLN CA C 55.6658 0.0000 1 847 852 71 GLN CB C 29.9808 0.0000 1 848 852 71 GLN CG C 34.3240 0.0000 1 849 852 71 GLN CD C 179.9770 0.0000 1 850 852 71 GLN N N 125.3392 0.0000 1 851 852 71 GLN NE2 N 112.9030 0.0000 1 852 853 72 LYS H H 8.5206 0.0000 1 853 853 72 LYS HA H 4.3273 0.0000 1 854 853 72 LYS HB2 H 2.4437 0.0000 2 855 853 72 LYS HB3 H 2.4437 0.0000 2 856 853 72 LYS HG2 H 1.6702 0.0000 2 857 853 72 LYS HG3 H 1.6702 0.0000 2 858 853 72 LYS HD2 H 1.9894 0.0000 2 859 853 72 LYS HD3 H 1.9894 0.0000 2 860 853 72 LYS HE2 H 3.1976 0.0000 2 861 853 72 LYS HE3 H 3.1976 0.0000 2 862 853 72 LYS C C 176.0090 0.0000 1 863 853 72 LYS CA C 58.1206 0.0000 1 864 853 72 LYS CB C 33.2884 0.0000 1 865 853 72 LYS CG C 27.2120 0.0000 1 866 853 72 LYS CD C 29.5640 0.0000 1 867 853 72 LYS CE C 42.3860 0.0000 1 868 853 72 LYS N N 126.9334 0.0000 1 869 854 73 PHE H H 9.4042 0.0000 1 870 854 73 PHE HA H 4.8340 0.0000 1 871 854 73 PHE HB2 H 3.3294 0.0000 2 872 854 73 PHE HB3 H 3.5470 0.0000 2 873 854 73 PHE HD1 H 7.3888 0.0000 3 874 854 73 PHE HD2 H 7.3888 0.0000 3 875 854 73 PHE HE1 H 7.0619 0.0000 3 876 854 73 PHE HE2 H 7.0619 0.0000 3 877 854 73 PHE C C 173.7728 0.0000 1 878 854 73 PHE CA C 58.8235 0.0000 1 879 854 73 PHE CB C 40.2910 0.0000 1 880 854 73 PHE CD1 C 132.3447 0.0000 3 881 854 73 PHE CD2 C 132.3447 0.0000 3 882 854 73 PHE CE1 C 131.3963 0.0000 3 883 854 73 PHE CE2 C 131.3963 0.0000 3 884 854 73 PHE N N 122.9976 0.0000 1 885 855 74 SER H H 8.4848 0.0000 1 886 855 74 SER HA H 5.8690 0.0000 1 887 855 74 SER HB2 H 3.5870 0.0000 2 888 855 74 SER HB3 H 3.4370 0.0000 2 889 855 74 SER C C 172.3697 0.0000 1 890 855 74 SER CA C 55.6817 0.0000 1 891 855 74 SER CB C 67.6450 0.0000 1 892 855 74 SER N N 121.5369 0.0000 1 893 856 75 ILE H H 8.2643 0.0000 1 894 856 75 ILE HA H 5.1940 0.0000 1 895 856 75 ILE HB H 1.7150 0.0000 1 896 856 75 ILE HG12 H 1.4270 0.0000 2 897 856 75 ILE HG13 H 1.4270 0.0000 2 898 856 75 ILE HG2 H 0.7370 0.0000 1 899 856 75 ILE HD1 H 0.0710 0.0000 1 900 856 75 ILE C C 174.5976 0.0000 1 901 856 75 ILE CA C 60.2644 0.0000 1 902 856 75 ILE CB C 41.1137 0.0000 1 903 856 75 ILE CG1 C 27.5520 0.0000 1 904 856 75 ILE CG2 C 19.9350 0.0000 1 905 856 75 ILE CD1 C 12.9400 0.0000 1 906 856 75 ILE N N 119.5052 0.0000 1 907 857 76 GLU H H 9.4327 0.0000 1 908 857 76 GLU HA H 5.6675 0.0000 1 909 857 76 GLU HB2 H 2.0833 0.0000 2 910 857 76 GLU HB3 H 1.6800 0.0000 2 911 857 76 GLU HG2 H 2.0284 0.0000 2 912 857 76 GLU HG3 H 2.0284 0.0000 2 913 857 76 GLU C C 174.6789 0.0000 1 914 857 76 GLU CA C 53.2674 0.0000 1 915 857 76 GLU CB C 33.8599 0.0000 1 916 857 76 GLU CG C 36.1220 0.0000 1 917 857 76 GLU N N 128.5435 0.0000 1 918 858 77 LYS H H 7.2106 0.0000 1 919 858 77 LYS HA H 4.0646 0.0000 1 920 858 77 LYS HB2 H 1.1793 0.0000 2 921 858 77 LYS HB3 H -0.4318 0.0000 2 922 858 77 LYS HG2 H 0.8466 0.0000 2 923 858 77 LYS HG3 H 0.8466 0.0000 2 924 858 77 LYS HD2 H 1.3409 0.0000 2 925 858 77 LYS HD3 H 1.2614 0.0000 2 926 858 77 LYS HE2 H 2.6796 0.0000 2 927 858 77 LYS HE3 H 2.6796 0.0000 2 928 858 77 LYS C C 175.0487 0.0000 1 929 858 77 LYS CA C 57.2467 0.0000 1 930 858 77 LYS CB C 31.5766 0.0000 1 931 858 77 LYS CG C 24.0669 0.0000 1 932 858 77 LYS CD C 29.3610 0.0000 1 933 858 77 LYS CE C 40.7371 0.0000 1 934 858 77 LYS N N 126.9728 0.0000 1 935 859 78 VAL H H 6.5393 0.0000 1 936 859 78 VAL HA H 4.1670 0.0000 1 937 859 78 VAL HB H 1.7980 0.0000 1 938 859 78 VAL HG1 H 0.8610 0.0000 2 939 859 78 VAL HG2 H 0.7760 0.0000 2 940 859 78 VAL C C 173.7560 0.0000 1 941 859 78 VAL CA C 60.1210 0.0000 1 942 859 78 VAL CB C 36.0736 0.0000 1 943 859 78 VAL CG1 C 21.0660 0.0000 2 944 859 78 VAL CG2 C 20.7160 0.0000 2 945 859 78 VAL N N 125.3759 0.0000 1 946 860 79 GLY H H 7.7557 0.0000 1 947 860 79 GLY HA2 H 4.7920 0.0000 2 948 860 79 GLY HA3 H 4.7920 0.0000 2 949 860 79 GLY C C 173.2750 0.0000 1 950 860 79 GLY CA C 43.6569 0.0000 1 951 860 79 GLY N N 107.0849 0.0000 1 952 861 80 LYS HA H 4.2774 0.0000 1 953 861 80 LYS HB2 H 1.8508 0.0000 2 954 861 80 LYS HB3 H 1.4685 0.0000 2 955 861 80 LYS HG2 H 1.1353 0.0000 2 956 861 80 LYS HG3 H 1.1353 0.0000 2 957 861 80 LYS HD2 H 1.6566 0.0000 2 958 861 80 LYS HD3 H 1.6566 0.0000 2 959 861 80 LYS HE2 H 2.9937 0.0000 2 960 861 80 LYS HE3 H 2.9937 0.0000 2 961 861 80 LYS C C 176.5730 0.0000 1 962 861 80 LYS CA C 53.7700 0.0000 1 963 861 80 LYS CB C 36.1350 0.0000 1 964 861 80 LYS CG C 24.8180 0.0000 1 965 861 80 LYS CD C 28.6720 0.0000 1 966 861 80 LYS CE C 42.2740 0.0000 1 967 862 81 GLU H H 8.9570 0.0000 1 968 862 81 GLU HA H 3.7216 0.0000 1 969 862 81 GLU HB2 H 2.5117 0.0000 2 970 862 81 GLU HB3 H 2.1183 0.0000 2 971 862 81 GLU HG2 H 2.3522 0.0000 2 972 862 81 GLU HG3 H 2.3522 0.0000 2 973 862 81 GLU C C 173.6110 0.0000 1 974 862 81 GLU CA C 59.0740 0.0000 1 975 862 81 GLU CB C 29.2590 0.0000 1 976 862 81 GLU CG C 35.5070 0.0000 1 977 862 81 GLU N N 117.5530 0.0000 1 978 863 82 ASN H H 7.8290 0.0000 1 979 863 82 ASN HA H 4.9058 0.0000 1 980 863 82 ASN HB2 H 3.1227 0.0000 2 981 863 82 ASN HB3 H 2.8185 0.0000 2 982 863 82 ASN HD21 H 7.7440 0.0000 2 983 863 82 ASN HD22 H 6.9550 0.0000 2 984 863 82 ASN CA C 55.7850 0.0000 1 985 863 82 ASN CB C 37.7030 0.0000 1 986 863 82 ASN CG C 178.1270 0.0000 1 987 863 82 ASN N N 111.4970 0.0000 1 988 863 82 ASN ND2 N 113.2720 0.0000 1 989 864 83 TRP HA H 4.7904 0.0000 1 990 864 83 TRP HB2 H 3.5388 0.0000 2 991 864 83 TRP HB3 H 3.5388 0.0000 2 992 864 83 TRP HD1 H 7.2939 0.0000 1 993 864 83 TRP HE1 H 10.3613 0.0000 1 994 864 83 TRP HE3 H 7.6450 0.0000 1 995 864 83 TRP HZ2 H 7.5627 0.0000 1 996 864 83 TRP HZ3 H 7.0648 0.0000 1 997 864 83 TRP HH2 H 7.2677 0.0000 1 998 864 83 TRP C C 176.8214 0.0000 1 999 864 83 TRP CA C 57.2210 0.0000 1 1000 864 83 TRP CB C 29.9243 0.0000 1 1001 864 83 TRP CD1 C 124.4771 0.0000 1 1002 864 83 TRP CE3 C 120.9266 0.0000 1 1003 864 83 TRP CZ2 C 114.9989 0.0000 1 1004 864 83 TRP CZ3 C 122.7827 0.0000 1 1005 864 83 TRP CH2 C 125.5183 0.0000 1 1006 864 83 TRP NE1 N 129.3023 0.0000 1 1007 865 84 LEU H H 8.7629 0.0000 1 1008 865 84 LEU HA H 4.7602 0.0000 1 1009 865 84 LEU HB2 H 1.7527 0.0000 2 1010 865 84 LEU HB3 H 1.7527 0.0000 2 1011 865 84 LEU HG H 1.0427 0.0000 1 1012 865 84 LEU C C 174.4187 0.0000 1 1013 865 84 LEU CA C 52.9705 0.0000 1 1014 865 84 LEU CB C 41.5807 0.0000 1 1015 865 84 LEU CG C 25.5169 0.0000 1 1016 865 84 LEU N N 123.1414 0.0000 1 1017 866 85 PRO HA H 4.9353 0.0000 1 1018 866 85 PRO HB2 H 2.5433 0.0000 2 1019 866 85 PRO HB3 H 1.9514 0.0000 2 1020 866 85 PRO HG2 H 2.1927 0.0000 2 1021 866 85 PRO HG3 H 2.0188 0.0000 2 1022 866 85 PRO HD2 H 4.2305 0.0000 2 1023 866 85 PRO HD3 H 3.6557 0.0000 2 1024 866 85 PRO C C 175.0380 0.0000 1 1025 866 85 PRO CA C 62.8150 0.0000 1 1026 866 85 PRO CB C 32.4810 0.0000 1 1027 866 85 PRO CG C 27.9640 0.0000 1 1028 866 85 PRO CD C 50.6000 0.0000 1 1029 867 86 ARG H H 8.1470 0.0000 1 1030 867 86 ARG HA H 5.0730 0.0000 1 1031 867 86 ARG HB2 H 2.0090 0.0000 2 1032 867 86 ARG HB3 H 2.0090 0.0000 2 1033 867 86 ARG HG2 H 1.7710 0.0000 2 1034 867 86 ARG HG3 H 1.7710 0.0000 2 1035 867 86 ARG HD2 H 3.3420 0.0000 2 1036 867 86 ARG HD3 H 3.3420 0.0000 2 1037 867 86 ARG C C 173.6100 0.0000 1 1038 867 86 ARG CA C 54.6850 0.0000 1 1039 867 86 ARG CB C 34.0510 0.0000 1 1040 867 86 ARG CG C 26.9470 0.0000 1 1041 867 86 ARG CD C 43.6950 0.0000 1 1042 867 86 ARG N N 117.7870 0.0000 1 1043 868 87 SER H H 8.5960 0.0000 1 1044 868 87 SER HA H 5.4490 0.0000 1 1045 868 87 SER HB2 H 3.7490 0.0000 2 1046 868 87 SER HB3 H 2.8990 0.0000 2 1047 868 87 SER C C 173.4800 0.0000 1 1048 868 87 SER CA C 55.3390 0.0000 1 1049 868 87 SER CB C 67.6850 0.0000 1 1050 868 87 SER N N 115.4100 0.0000 1 1051 869 88 HIS H H 8.8990 0.0000 1 1052 869 88 HIS HA H 4.9810 0.0000 1 1053 869 88 HIS HB2 H 3.2030 0.0000 2 1054 869 88 HIS HB3 H 3.2030 0.0000 2 1055 869 88 HIS HD2 H 6.7586 0.0000 1 1056 869 88 HIS HE1 H 8.2004 0.0000 1 1057 869 88 HIS C C 177.2700 0.0000 1 1058 869 88 HIS CA C 53.3760 0.0000 1 1059 869 88 HIS CB C 29.2380 0.0000 1 1060 869 88 HIS CD2 C 120.3252 0.0000 1 1061 869 88 HIS CE1 C 137.6098 0.0000 1 1062 869 88 HIS N N 118.5020 0.0000 1 1063 870 89 THR H H 9.0420 0.0000 1 1064 870 89 THR HA H 4.6850 0.0000 1 1065 870 89 THR HB H 3.9730 0.0000 1 1066 870 89 THR HG2 H 1.1170 0.0000 1 1067 870 89 THR C C 177.7020 0.0000 1 1068 870 89 THR CA C 65.2010 0.0000 1 1069 870 89 THR CB C 68.2390 0.0000 1 1070 870 89 THR CG2 C 21.7260 0.0000 1 1071 870 89 THR N N 119.2390 0.0000 1 1072 871 90 CYS H H 8.2320 0.0000 1 1073 871 90 CYS HA H 4.2920 0.0000 1 1074 871 90 CYS HB2 H 2.6440 0.0000 2 1075 871 90 CYS HB3 H 2.6440 0.0000 2 1076 871 90 CYS C C 174.3990 0.0000 1 1077 871 90 CYS CA C 60.1080 0.0000 1 1078 871 90 CYS CB C 26.8900 0.0000 1 1079 871 90 CYS N N 118.0620 0.0000 1 1080 872 91 PHE H H 7.3050 0.0000 1 1081 872 91 PHE HA H 4.9290 0.0000 1 1082 872 91 PHE HB2 H 3.5800 0.0000 2 1083 872 91 PHE HB3 H 2.4640 0.0000 2 1084 872 91 PHE HD1 H 7.0762 0.0000 3 1085 872 91 PHE HD2 H 7.0762 0.0000 3 1086 872 91 PHE HE1 H 7.2913 0.0000 3 1087 872 91 PHE HE2 H 7.2913 0.0000 3 1088 872 91 PHE C C 173.2280 0.0000 1 1089 872 91 PHE CA C 55.1710 0.0000 1 1090 872 91 PHE CB C 41.0780 0.0000 1 1091 872 91 PHE CD1 C 131.5280 0.0000 3 1092 872 91 PHE CD2 C 131.5280 0.0000 3 1093 872 91 PHE N N 115.4680 0.0000 1 1094 873 92 ASN H H 7.8810 0.0000 1 1095 873 92 ASN HA H 4.4410 0.0000 1 1096 873 92 ASN HB2 H 2.9330 0.0000 2 1097 873 92 ASN HB3 H 2.5820 0.0000 2 1098 873 92 ASN HD21 H 7.6910 0.0000 2 1099 873 92 ASN HD22 H 6.3740 0.0000 2 1100 873 92 ASN C C 171.8010 0.0000 1 1101 873 92 ASN CA C 54.8650 0.0000 1 1102 873 92 ASN CB C 37.6410 0.0000 1 1103 873 92 ASN CG C 175.7320 0.0000 1 1104 873 92 ASN N N 117.4110 0.0000 1 1105 873 92 ASN ND2 N 111.3170 0.0000 1 1106 874 93 ARG H H 7.0940 0.0000 1 1107 874 93 ARG HA H 5.0380 0.0000 1 1108 874 93 ARG HB2 H 1.4920 0.0000 2 1109 874 93 ARG HB3 H 1.4920 0.0000 2 1110 874 93 ARG HG2 H 1.4230 0.0000 2 1111 874 93 ARG HG3 H 1.4230 0.0000 2 1112 874 93 ARG HD2 H 3.1680 0.0000 2 1113 874 93 ARG HD3 H 3.0210 0.0000 2 1114 874 93 ARG C C 173.9690 0.0000 1 1115 874 93 ARG CA C 54.2020 0.0000 1 1116 874 93 ARG CB C 35.9690 0.0000 1 1117 874 93 ARG CG C 26.1510 0.0000 1 1118 874 93 ARG CD C 44.4610 0.0000 1 1119 874 93 ARG N N 114.5210 0.0000 1 1120 875 94 LEU H H 9.1190 0.0000 1 1121 875 94 LEU HA H 4.6379 0.0000 1 1122 875 94 LEU HB2 H 1.9823 0.0000 2 1123 875 94 LEU HB3 H 1.3048 0.0000 2 1124 875 94 LEU HG H 0.8938 0.0000 1 1125 875 94 LEU HD1 H 1.1111 0.0000 2 1126 875 94 LEU HD2 H 1.4976 0.0000 2 1127 875 94 LEU C C 173.1330 0.0000 1 1128 875 94 LEU CA C 52.9980 0.0000 1 1129 875 94 LEU CB C 44.3319 0.0000 1 1130 875 94 LEU CG C 27.6300 0.0000 1 1131 875 94 LEU CD1 C 23.4829 0.0000 2 1132 875 94 LEU CD2 C 27.4440 0.0000 2 1133 875 94 LEU N N 129.4920 0.0000 1 1134 876 95 ASP H H 9.3560 0.0000 1 1135 876 95 ASP HA H 5.2540 0.0000 1 1136 876 95 ASP HB2 H 2.9970 0.0000 2 1137 876 95 ASP HB3 H 2.5280 0.0000 2 1138 876 95 ASP C C 173.9850 0.0000 1 1139 876 95 ASP CA C 52.9400 0.0000 1 1140 876 95 ASP CB C 40.0480 0.0000 1 1141 876 95 ASP N N 129.9960 0.0000 1 1142 877 96 LEU H H 9.0150 0.0000 1 1143 877 96 LEU HA H 5.0991 0.0000 1 1144 877 96 LEU HB2 H 2.0647 0.0000 2 1145 877 96 LEU HB3 H 0.9489 0.0000 2 1146 877 96 LEU HG H 1.1329 0.0000 1 1147 877 96 LEU HD1 H 0.6557 0.0000 2 1148 877 96 LEU HD2 H 0.5611 0.0000 2 1149 877 96 LEU C C 174.0610 0.0000 1 1150 877 96 LEU CA C 50.5380 0.0000 1 1151 877 96 LEU CB C 46.3030 0.0000 1 1152 877 96 LEU CG C 24.2734 0.0000 1 1153 877 96 LEU CD1 C 26.0941 0.0000 2 1154 877 96 LEU CD2 C 25.8291 0.0000 2 1155 877 96 LEU N N 127.1460 0.0000 1 1156 879 98 PRO HA H 4.7247 0.0000 1 1157 879 98 PRO HB2 H 1.8451 0.0000 2 1158 879 98 PRO HB3 H 1.6487 0.0000 2 1159 879 98 PRO HG2 H 2.2090 0.0000 2 1160 879 98 PRO HG3 H 2.2090 0.0000 2 1161 879 98 PRO HD2 H 2.9222 0.0000 2 1162 879 98 PRO HD3 H 2.6382 0.0000 2 1163 879 98 PRO C C 175.2262 0.0000 1 1164 879 98 PRO CA C 60.8316 0.0000 1 1165 879 98 PRO CB C 27.8244 0.0000 1 1166 879 98 PRO CG C 32.0518 0.0000 1 1167 879 98 PRO CD C 49.5790 0.0000 1 1168 880 99 TYR H H 8.2953 0.0000 1 1169 880 99 TYR HA H 4.5930 0.0000 1 1170 880 99 TYR HB2 H 3.6010 0.0000 2 1171 880 99 TYR HB3 H 2.5660 0.0000 2 1172 880 99 TYR HD1 H 7.2351 0.0000 3 1173 880 99 TYR HD2 H 7.2351 0.0000 3 1174 880 99 TYR HE1 H 6.9394 0.0000 3 1175 880 99 TYR HE2 H 6.9394 0.0000 3 1176 880 99 TYR C C 176.1551 0.0000 1 1177 880 99 TYR CA C 59.3978 0.0000 1 1178 880 99 TYR CB C 39.6359 0.0000 1 1179 880 99 TYR CD1 C 132.3107 0.0000 3 1180 880 99 TYR CD2 C 132.3107 0.0000 3 1181 880 99 TYR CE1 C 118.7109 0.0000 3 1182 880 99 TYR CE2 C 118.7109 0.0000 3 1183 880 99 TYR N N 123.9447 0.0000 1 1184 881 100 LYS H H 9.1424 0.0000 1 1185 881 100 LYS HA H 4.6030 0.0000 1 1186 881 100 LYS HB2 H 2.0430 0.0000 2 1187 881 100 LYS HB3 H 2.0430 0.0000 2 1188 881 100 LYS HG2 H 1.6070 0.0000 2 1189 881 100 LYS HG3 H 1.6070 0.0000 2 1190 881 100 LYS HD2 H 1.8040 0.0000 2 1191 881 100 LYS HD3 H 1.8040 0.0000 2 1192 881 100 LYS HE2 H 3.0580 0.0000 2 1193 881 100 LYS HE3 H 3.0580 0.0000 2 1194 881 100 LYS C C 176.1910 0.0000 1 1195 881 100 LYS CA C 57.0035 0.0000 1 1196 881 100 LYS CB C 34.0014 0.0000 1 1197 881 100 LYS CG C 24.7580 0.0000 1 1198 881 100 LYS CD C 29.1320 0.0000 1 1199 881 100 LYS CE C 41.9610 0.0000 1 1200 881 100 LYS N N 116.0558 0.0000 1 1201 882 101 SER H H 7.3832 0.0000 1 1202 882 101 SER HA H 4.0840 0.0000 1 1203 882 101 SER HB2 H 3.9200 0.0000 2 1204 882 101 SER HB3 H 3.7750 0.0000 2 1205 882 101 SER C C 172.1402 0.0000 1 1206 882 101 SER CA C 56.2834 0.0000 1 1207 882 101 SER CB C 66.1230 0.0000 1 1208 882 101 SER N N 112.6126 0.0000 1 1209 883 102 TYR H H 7.7549 0.0000 1 1210 883 102 TYR HA H 2.9600 0.0000 1 1211 883 102 TYR HB2 H 2.2020 0.0000 2 1212 883 102 TYR HB3 H 1.7820 0.0000 2 1213 883 102 TYR HD1 H 6.7982 0.0000 3 1214 883 102 TYR HD2 H 6.7982 0.0000 3 1215 883 102 TYR HE1 H 7.2230 0.0000 3 1216 883 102 TYR HE2 H 7.2230 0.0000 3 1217 883 102 TYR C C 175.8766 0.0000 1 1218 883 102 TYR CA C 61.5880 0.0000 1 1219 883 102 TYR CB C 37.5426 0.0000 1 1220 883 102 TYR CD1 C 132.0636 0.0000 3 1221 883 102 TYR CD2 C 132.0636 0.0000 3 1222 883 102 TYR CE1 C 120.3860 0.0000 3 1223 883 102 TYR CE2 C 120.3860 0.0000 3 1224 883 102 TYR N N 122.0182 0.0000 1 1225 884 103 GLU H H 8.3813 0.0000 1 1226 884 103 GLU HA H 3.3947 0.0000 1 1227 884 103 GLU HB2 H 1.8539 0.0000 2 1228 884 103 GLU HB3 H 1.8539 0.0000 2 1229 884 103 GLU HG2 H 2.4152 0.0000 2 1230 884 103 GLU HG3 H 2.2198 0.0000 2 1231 884 103 GLU C C 178.6763 0.0000 1 1232 884 103 GLU CA C 60.4391 0.0000 1 1233 884 103 GLU CB C 28.4556 0.0000 1 1234 884 103 GLU CG C 37.1180 0.0000 1 1235 884 103 GLU N N 115.4602 0.0000 1 1236 885 104 GLN H H 7.5986 0.0000 1 1237 885 104 GLN HA H 3.8480 0.0000 1 1238 885 104 GLN HB2 H 1.9680 0.0000 2 1239 885 104 GLN HB3 H 1.9680 0.0000 2 1240 885 104 GLN HG2 H 2.2110 0.0000 2 1241 885 104 GLN HG3 H 1.7680 0.0000 2 1242 885 104 GLN HE21 H 7.3250 0.0000 2 1243 885 104 GLN HE22 H 7.3250 0.0000 2 1244 885 104 GLN C C 176.1065 0.0000 1 1245 885 104 GLN CA C 58.7640 0.0000 1 1246 885 104 GLN CB C 29.9573 0.0000 1 1247 885 104 GLN CG C 34.4360 0.0000 1 1248 885 104 GLN CD C 178.7190 0.0000 1 1249 885 104 GLN N N 119.9707 0.0000 1 1250 885 104 GLN NE2 N 112.5120 0.0000 1 1251 886 105 LEU H H 7.1744 0.0000 1 1252 886 105 LEU HA H 3.3620 0.0000 1 1253 886 105 LEU HB2 H 1.7490 0.0000 2 1254 886 105 LEU HB3 H 1.7490 0.0000 2 1255 886 105 LEU HG H 1.4737 0.0000 1 1256 886 105 LEU HD1 H 0.5750 0.0000 2 1257 886 105 LEU HD2 H 1.7490 0.0000 2 1258 886 105 LEU C C 176.9430 0.0000 1 1259 886 105 LEU CA C 59.4880 0.0000 1 1260 886 105 LEU CB C 41.7176 0.0000 1 1261 886 105 LEU CG C 29.7130 0.0000 1 1262 886 105 LEU CD1 C 25.9630 0.0000 2 1263 886 105 LEU CD2 C 27.0840 0.0000 2 1264 886 105 LEU N N 119.9875 0.0000 1 1265 887 106 LYS H H 8.4072 0.0000 1 1266 887 106 LYS HA H 3.1538 0.0000 1 1267 887 106 LYS HB2 H 1.3614 0.0000 2 1268 887 106 LYS HB3 H 1.3614 0.0000 2 1269 887 106 LYS HG2 H 1.0026 0.0000 2 1270 887 106 LYS HG3 H 1.0026 0.0000 2 1271 887 106 LYS HD2 H 1.7117 0.0000 2 1272 887 106 LYS HD3 H 1.7117 0.0000 2 1273 887 106 LYS HE2 H 2.8727 0.0000 2 1274 887 106 LYS HE3 H 2.8727 0.0000 2 1275 887 106 LYS C C 176.9429 0.0000 1 1276 887 106 LYS CA C 58.8256 0.0000 1 1277 887 106 LYS CB C 32.2964 0.0000 1 1278 887 106 LYS CG C 24.7440 0.0000 1 1279 887 106 LYS CD C 29.9950 0.0000 1 1280 887 106 LYS CE C 42.1930 0.0000 1 1281 887 106 LYS N N 119.0425 0.0000 1 1282 888 107 GLU H H 7.6402 0.0000 1 1283 888 107 GLU HA H 3.8080 0.0000 1 1284 888 107 GLU HB2 H 1.9970 0.0000 2 1285 888 107 GLU HB3 H 1.9970 0.0000 2 1286 888 107 GLU HG2 H 2.2610 0.0000 2 1287 888 107 GLU HG3 H 2.0480 0.0000 2 1288 888 107 GLU C C 179.7250 0.0000 1 1289 888 107 GLU CA C 59.3287 0.0000 1 1290 888 107 GLU CB C 29.2590 0.0000 1 1291 888 107 GLU CG C 36.0580 0.0000 1 1292 888 107 GLU N N 116.9233 0.0000 1 1293 889 108 LYS H H 7.8884 0.0000 1 1294 889 108 LYS HA H 4.0039 0.0000 1 1295 889 108 LYS HB2 H 1.7020 0.0000 2 1296 889 108 LYS HB3 H 1.7020 0.0000 2 1297 889 108 LYS HG2 H 1.4101 0.0000 2 1298 889 108 LYS HG3 H 1.4101 0.0000 2 1299 889 108 LYS HD2 H 1.6361 0.0000 2 1300 889 108 LYS HD3 H 1.6361 0.0000 2 1301 889 108 LYS HE2 H 3.1726 0.0000 2 1302 889 108 LYS HE3 H 3.1726 0.0000 2 1303 889 108 LYS C C 179.1810 0.0000 1 1304 889 108 LYS CA C 58.2590 0.0000 1 1305 889 108 LYS CB C 31.9986 0.0000 1 1306 889 108 LYS CG C 25.4170 0.0000 1 1307 889 108 LYS CD C 28.5460 0.0000 1 1308 889 108 LYS CE C 42.5430 0.0000 1 1309 889 108 LYS N N 117.9822 0.0000 1 1310 890 109 LEU H H 8.3008 0.0000 1 1311 890 109 LEU HA H 4.1220 0.0000 1 1312 890 109 LEU HB2 H 1.9434 0.0000 2 1313 890 109 LEU HB3 H 1.4567 0.0000 2 1314 890 109 LEU HD1 H 0.9301 0.0000 2 1315 890 109 LEU HD2 H 1.0191 0.0000 2 1316 890 109 LEU C C 178.9370 0.0000 1 1317 890 109 LEU CA C 58.0356 0.0000 1 1318 890 109 LEU CB C 41.4758 0.0000 1 1319 890 109 LEU CD1 C 25.5380 0.0000 2 1320 890 109 LEU CD2 C 22.8087 0.0000 2 1321 890 109 LEU N N 119.4902 0.0000 1 1322 891 110 LEU H H 8.3653 0.0000 1 1323 891 110 LEU HA H 4.1140 0.0000 1 1324 891 110 LEU HB2 H 1.9800 0.0000 2 1325 891 110 LEU HB3 H 1.5030 0.0000 2 1326 891 110 LEU HG H 0.9130 0.0000 1 1327 891 110 LEU HD1 H 0.9300 0.0000 2 1328 891 110 LEU C C 179.1857 0.0000 1 1329 891 110 LEU CA C 58.4121 0.0000 1 1330 891 110 LEU CB C 41.1540 0.0000 1 1331 891 110 LEU CG C 25.8050 0.0000 1 1332 891 110 LEU CD1 C 22.7160 0.0000 2 1333 891 110 LEU N N 118.0857 0.0000 1 1334 892 111 PHE H H 7.6821 0.0000 1 1335 892 111 PHE HA H 4.1950 0.0000 1 1336 892 111 PHE HB2 H 3.2230 0.0000 2 1337 892 111 PHE HB3 H 3.2230 0.0000 2 1338 892 111 PHE HD1 H 7.2051 0.0000 3 1339 892 111 PHE HD2 H 7.2051 0.0000 3 1340 892 111 PHE HE1 H 7.3479 0.0000 3 1341 892 111 PHE HE2 H 7.3479 0.0000 3 1342 892 111 PHE C C 177.8108 0.0000 1 1343 892 111 PHE CA C 61.1274 0.0000 1 1344 892 111 PHE CB C 38.8789 0.0000 1 1345 892 111 PHE CD1 C 132.8250 0.0000 3 1346 892 111 PHE CD2 C 131.8250 0.0000 3 1347 892 111 PHE CE1 C 131.5280 0.0000 3 1348 892 111 PHE CE2 C 131.5280 0.0000 3 1349 892 111 PHE N N 118.0347 0.0000 1 1350 893 112 ALA H H 7.8125 0.0000 1 1351 893 112 ALA HA H 3.9950 0.0000 1 1352 893 112 ALA HB H 1.4380 0.0000 1 1353 893 112 ALA C C 179.6178 0.0000 1 1354 893 112 ALA CA C 54.6945 0.0000 1 1355 893 112 ALA CB C 18.2686 0.0000 1 1356 893 112 ALA N N 119.9863 0.0000 1 1357 894 113 ILE H H 7.7416 0.0000 1 1358 894 113 ILE HA H 3.7760 0.0000 1 1359 894 113 ILE HB H 2.0090 0.0000 1 1360 894 113 ILE HG12 H 1.5070 0.0000 2 1361 894 113 ILE HG13 H 1.5070 0.0000 2 1362 894 113 ILE HG2 H 0.7930 0.0000 1 1363 894 113 ILE HD1 H 0.9830 0.0000 1 1364 894 113 ILE C C 176.8884 0.0000 1 1365 894 113 ILE CA C 63.5263 0.0000 1 1366 894 113 ILE CB C 38.0702 0.0000 1 1367 894 113 ILE CG1 C 26.3870 0.0000 1 1368 894 113 ILE CG2 C 16.7830 0.0000 1 1369 894 113 ILE CD1 C 14.4100 0.0000 1 1370 894 113 ILE N N 109.9519 0.0000 1 1371 895 114 GLU H H 7.6898 0.0000 1 1372 895 114 GLU HA H 4.1970 0.0000 1 1373 895 114 GLU HB2 H 2.0250 0.0000 2 1374 895 114 GLU HB3 H 2.0250 0.0000 2 1375 895 114 GLU HG2 H 2.4000 0.0000 2 1376 895 114 GLU HG3 H 2.2630 0.0000 2 1377 895 114 GLU C C 177.4057 0.0000 1 1378 895 114 GLU CA C 57.7190 0.0000 1 1379 895 114 GLU CB C 29.7047 0.0000 1 1380 895 114 GLU CG C 36.1730 0.0000 1 1381 895 114 GLU N N 121.0138 0.0000 1 1382 896 115 GLU H H 7.7695 0.0000 1 1383 896 115 GLU HA H 4.1729 0.0000 1 1384 896 115 GLU HB2 H 1.7828 0.0000 2 1385 896 115 GLU HB3 H 1.7828 0.0000 2 1386 896 115 GLU HG2 H 2.0497 0.0000 2 1387 896 115 GLU HG3 H 2.0497 0.0000 2 1388 896 115 GLU C C 176.8950 0.0000 1 1389 896 115 GLU CA C 56.9754 0.0000 1 1390 896 115 GLU CB C 29.7421 0.0000 1 1391 896 115 GLU CG C 35.8840 0.0000 1 1392 896 115 GLU N N 119.1121 0.0000 1 1393 897 116 THR H H 7.7878 0.0000 1 1394 897 116 THR HA H 4.2840 0.0000 1 1395 897 116 THR HB H 4.2880 0.0000 1 1396 897 116 THR HG2 H 1.3050 0.0000 1 1397 897 116 THR C C 174.7450 0.0000 1 1398 897 116 THR CA C 62.5864 0.0000 1 1399 897 116 THR CB C 69.8661 0.0000 1 1400 897 116 THR CG2 C 21.7010 0.0000 1 1401 897 116 THR N N 113.9723 0.0000 1 1402 898 117 GLU H H 8.3908 0.0000 1 1403 898 117 GLU HA H 4.2970 0.0000 1 1404 898 117 GLU HB2 H 2.0050 0.0000 2 1405 898 117 GLU HB3 H 2.0050 0.0000 2 1406 898 117 GLU HG2 H 2.2760 0.0000 2 1407 898 117 GLU HG3 H 2.2760 0.0000 2 1408 898 117 GLU C C 176.8961 0.0000 1 1409 898 117 GLU CA C 57.0361 0.0000 1 1410 898 117 GLU CB C 29.6580 0.0000 1 1411 898 117 GLU CG C 36.0450 0.0000 1 1412 898 117 GLU N N 123.0860 0.0000 1 1413 899 118 GLY H H 8.3829 0.0000 1 1414 899 118 GLY HA2 H 3.9010 0.0000 2 1415 899 118 GLY HA3 H 3.9010 0.0000 2 1416 899 118 GLY C C 174.1730 0.0000 1 1417 899 118 GLY CA C 45.3181 0.0000 1 1418 899 118 GLY N N 109.2899 0.0000 1 1419 900 119 PHE H H 8.1156 0.0000 1 1420 900 119 PHE HA H 4.6342 0.0000 1 1421 900 119 PHE HB2 H 3.2340 0.0000 2 1422 900 119 PHE HB3 H 3.0810 0.0000 2 1423 900 119 PHE HD1 H 7.2554 0.0000 3 1424 900 119 PHE HD2 H 7.2554 0.0000 3 1425 900 119 PHE HE1 H 7.3901 0.0000 3 1426 900 119 PHE HE2 H 7.3901 0.0000 3 1427 900 119 PHE C C 176.5187 0.0000 1 1428 900 119 PHE CA C 57.9237 0.0000 1 1429 900 119 PHE CB C 39.5572 0.0000 1 1430 900 119 PHE CD1 C 131.8744 0.0000 3 1431 900 119 PHE CD2 C 131.8744 0.0000 3 1432 900 119 PHE CE1 C 132.3982 0.0000 3 1433 900 119 PHE CE2 C 132.3982 0.0000 3 1434 900 119 PHE N N 119.9918 0.0000 1 1435 901 120 GLY H H 8.4529 0.0000 1 1436 901 120 GLY HA2 H 3.9230 0.0000 2 1437 901 120 GLY HA3 H 3.9230 0.0000 2 1438 901 120 GLY C C 173.8213 0.0000 1 1439 901 120 GLY CA C 45.4437 0.0000 1 1440 901 120 GLY N N 111.1104 0.0000 1 1441 902 121 GLN H H 8.1591 0.0000 1 1442 902 121 GLN HA H 4.4000 0.0000 1 1443 902 121 GLN HB2 H 2.1620 0.0000 2 1444 902 121 GLN HB3 H 2.0070 0.0000 2 1445 902 121 GLN HG2 H 2.3520 0.0000 2 1446 902 121 GLN HG3 H 2.3520 0.0000 2 1447 902 121 GLN HE21 H 7.6040 0.0000 2 1448 902 121 GLN HE22 H 6.8380 0.0000 2 1449 902 121 GLN C C 175.1505 0.0000 1 1450 902 121 GLN CA C 55.7411 0.0000 1 1451 902 121 GLN CB C 29.7711 0.0000 1 1452 902 121 GLN CG C 33.8440 0.0000 1 1453 902 121 GLN CD C 180.6770 0.0000 1 1454 902 121 GLN N N 119.9763 0.0000 1 1455 902 121 GLN NE2 N 112.7750 0.0000 1 1456 903 122 GLU H H 8.1293 0.0000 1 1457 903 122 GLU HA H 4.1190 0.0000 1 1458 903 122 GLU HB2 H 1.8952 0.0000 2 1459 903 122 GLU HB3 H 1.8952 0.0000 2 1460 903 122 GLU HG2 H 2.2227 0.0000 2 1461 903 122 GLU HG3 H 2.2227 0.0000 2 1462 903 122 GLU C C 181.1606 0.0000 1 1463 903 122 GLU CA C 58.1933 0.0000 1 1464 903 122 GLU CB C 31.0341 0.0000 1 1465 903 122 GLU CG C 36.4315 0.0000 1 1466 903 122 GLU N N 127.4549 0.0000 1 stop_ save_ save_spectral_peak_nhsqc _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $NMRView stop_ _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H(N) 2 N (H)N stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_nhsqc >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_nhsqc >> _Spectral_peak_list.Entry_ID 27477 >> _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 14 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>label dataset sw sf >>HN N15 >>Itch-Clobe_nhsqc.nv >>3061.7199707 1950.0 >>599.293029785 60.733001709 >>HN.L HN.P HN.W HN.B HN.E HN.J HN.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 >>0 {876.H} 9.34928 0.03825 0.08256 ++ {0.0} {i.hn} {876.N} 130.04791 0.29339 0.47701 ++ {0.0} {i.n} 0.0 2.9264 1 {} 0 >>1 {875.H} 9.11619 0.04182 0.08227 ++ {0.0} {i.hn} {875.N} 129.43286 0.31063 0.46392 ++ {0.0} {i.n} 0.0 2.4518 1 {} 0 >>2 {789.H} 9.21321 0.04944 0.09091 ++ {0.0} {i.hn} {789.N} 129.01900 0.20297 0.42759 ++ {0.0} {i.n} 0.0 3.4276 1 {} 0 >>3 {857.H} 9.42954 0.05158 0.08573 ++ {0.0} {i.hn} {857.N} 128.55273 0.27266 0.46238 ++ {0.0} {i.n} 0.0 2.8991 1 {} 0 >>4 {877.H} 9.01035 0.03627 0.08114 ++ {0.0} {i.hn} {877.N} 127.18530 0.24829 0.48170 ++ {0.0} {i.n} 0.0 3.4920 1 {} 0 >>5 {807.H} 9.10353 0.03404 0.07523 ++ {0.0} {i.hn} {807.N} 126.40372 0.27851 0.47767 ++ {0.0} {i.n} 0.0 3.0748 1 {} 0 >>6 {843.H} 9.35900 0.03783 0.08347 ++ {0.0} {i.hn} {843.N} 123.76980 0.24588 0.48287 ++ {0.0} {i.n} 0.0 6.8346 1 {} 0 >>7 {854.H} 9.40419 0.04329 0.08065 ++ {0.0} {i.hn} {854.N} 122.93891 0.20314 0.38959 ++ {0.0} {i.n} 0.0 2.2966 1 {} 0 >>8 {846.H} 9.03269 0.03432 0.08206 ++ {0.0} {i.hn} {846.N} 123.65416 0.28012 0.48615 ++ {0.0} {i.n} 0.0 4.3577 1 {} 0 >>9 {800.H} 9.11900 0.04207 0.08737 ++ {0.0} {i.hn} {800.N} 122.86815 0.19733 0.43321 ++ {0.0} {i.n} 0.0 3.9534 1 {} 0 >>10 {790.H} 8.75995 0.03182 0.07917 ++ {0.0} {i.hn} {790.N} 126.81859 0.20810 0.45569 ++ {0.0} {i.n} 0.0 4.9031 1 {} 0 >>11 {853.H} 8.51974 0.03236 0.08628 ++ {0.0} {i.hn} {853.N} 126.92143 0.27279 0.48732 ++ {0.0} {i.n} 0.0 5.1090 1 {} 0 >>12 {842.H} 9.43846 0.04147 0.08735 ++ {0.0} {i.hn} {842.N} 118.91814 0.21572 0.45535 ++ {0.0} {i.n} 0.0 3.9660 1 {} 0 >>13 {801.H} 9.17362 0.03995 0.08837 ++ {0.0} {i.hn} {801.N} 119.00986 0.28201 0.45736 ++ {0.0} {i.n} 0.0 2.3364 1 {} 0 >>14 {870.H} 9.03889 0.04142 0.08136 ++ {0.0} {i.hn} {870.N} 119.24168 0.21871 0.47457 ++ {0.0} {i.n} 0.0 4.7099 1 {} 0 >>15 {804.H} 8.98389 0.04137 0.08532 ++ {0.0} {i.hn} {804.N} 119.71569 0.18757 0.45323 ++ {0.0} {i.n} 0.0 5.5893 1 {} 0 >>16 {869.H} 8.89565 0.03518 0.07848 ++ {0.0} {i.hn} {869.N} 118.65135 0.24473 0.47098 ++ {0.0} {i.n} 0.0 4.3319 1 {} 0 >>17 {849.H} 8.83834 0.03143 0.07331 ++ {0.0} {i.hn} {849.N} 117.85764 0.20561 0.46356 ++ {0.0} {i.n} 0.0 8.1531 1 {} 0 >>18 {862.H} 8.94983 0.03716 0.08713 ++ {0.0} {i.hn} {862.N} 117.63749 0.29117 0.49560 ++ {0.0} {i.n} 0.0 5.1235 1 {} 0 >>19 {798.H} 8.87378 0.02389 0.03414 ++ {0.0} {i.hn} {798.N} 120.75222 0.22260 0.45798 ++ {0.0} {i.n} 0.0 4.4530 1 {} 0 >>20 {803.H} 8.83170 0.03982 0.05689 ++ {0.0} {i.hn} {803.N} 120.79564 0.22960 0.45959 ++ {0.0} {i.n} 0.0 5.0103 1 {} 0 >>21 {830.H} 8.82618 0.03351 0.07871 ++ {0.0} {i.hn} {830.N} 122.48223 0.17834 0.42069 ++ {0.0} {i.n} 0.0 5.0786 1 {} 0 >>22 {815.H} 8.73945 0.03162 0.06810 ++ {0.0} {i.hn} {815.N} 122.83978 0.25718 0.48484 ++ {0.0} {i.n} 0.0 3.8974 1 {} 0 >>23 {829.H} 8.77917 0.03853 0.07965 ++ {0.0} {i.hn} {829.N} 123.14143 0.28379 0.58690 ++ {0.0} {i.n} 0.0 7.3603 1 {} 0 >>24 {839.H} 8.69142 0.06019 0.12516 ++ {0.0} {i.hn} {839.N} 123.15051 0.27350 0.57338 ++ {0.0} {i.n} 0.0 11.6576 1 {} 0 >>25 {828.H} 8.69332 0.03130 0.08387 ++ {0.0} {i.hn} {828.N} 121.02179 0.30047 0.48877 ++ {0.0} {i.n} 0.0 5.6144 1 {} 0 >>26 {824.H} 8.69827 0.03764 0.07828 ++ {0.0} {i.hn} {824.N} 120.08382 0.18167 0.42257 ++ {0.0} {i.n} 0.0 5.0059 1 {} 0 >>27 {811.H} 8.64606 0.03042 0.07949 ++ {0.0} {i.hn} {811.N} 119.42406 0.19288 0.43592 ++ {0.0} {i.n} 0.0 5.8606 1 {} 0 >>28 {786.H} 8.42216 0.02789 0.12007 ++ {0.0} {i.hn} {786.N} 122.26904 0.26296 0.46883 ++ {0.0} {i.n} 0.0 28.1452 1 {} 0 >>29 {812.H} 8.46676 0.04492 0.06374 ++ {0.0} {i.hn} {812.N} 122.48264 0.18661 0.39958 ++ {0.0} {i.n} 0.0 4.5265 1 {} 0 >>30 {855.H} 8.48182 0.04207 0.08220 ++ {0.0} {i.hn} {855.N} 121.62257 0.26979 0.58568 ++ {0.0} {i.n} 0.0 4.1187 1 {} 0 >>31 {898.H} 8.38737 0.02595 0.06688 ++ {0.0} {i.hn} {898.N} 123.24906 0.23831 0.44900 ++ {0.0} {i.n} 0.0 10.5538 1 {} 0 >>32 {787.H} 8.38049 0.03283 0.06235 ++ {0.0} {i.hn} {787.N} 122.84125 0.43897 0.62710 ++ {0.0} {i.n} 0.0 16.4622 1 {} 0 >>33 {788.H} 8.39991 0.03995 0.08565 ++ {0.0} {i.hn} {788.N} 124.27422 0.29527 0.47864 ++ {0.0} {i.n} 0.0 8.8929 1 {} 0 >>34 {852.H} 8.43101 0.02952 0.07163 ++ {0.0} {i.hn} {852.N} 125.30023 0.23128 0.46303 ++ {0.0} {i.n} 0.0 4.8046 1 {} 0 >>35 {837.H} 8.28519 0.04495 0.08705 ++ {0.0} {i.hn} {837.N} 125.41679 0.25539 0.47705 ++ {0.0} {i.n} 0.0 9.1419 1 {} 0 >>36 {903.H} 8.12806 0.02676 0.05890 ++ {0.0} {i.hn} {903.N} 127.32750 0.15388 0.39557 ++ {0.0} {i.n} 0.0 33.9826 1 {} 0 >>37 {858.H} 7.20623 0.04168 0.08351 ++ {0.0} {i.hn} {858.N} 126.84962 0.18193 0.36501 ++ {0.0} {i.n} 0.0 2.2227 1 {} 0 >>38 {880.H} 8.29107 0.03235 0.07498 ++ {0.0} {i.hn} {880.N} 123.88630 0.22485 0.46556 ++ {0.0} {i.n} 0.0 5.1830 1 {} 0 >>39 {814.H} 8.20022 0.03371 0.08968 ++ {0.0} {i.hn} {814.N} 122.64722 0.27292 0.50074 ++ {0.0} {i.n} 0.0 6.8213 1 {} 0 >>40 {799.H} 8.33230 0.03444 0.07440 ++ {0.0} {i.hn} {799.N} 121.55460 0.19660 0.44096 ++ {0.0} {i.n} 0.0 5.8310 1 {} 0 >>41 {792.H} 7.85884 0.03509 0.07857 ++ {0.0} {i.hn} {792.N} 122.21099 0.18043 0.41304 ++ {0.0} {i.n} 0.0 3.9805 1 {} 0 >>42 {883.H} 7.75164 0.03377 0.07586 ++ {0.0} {i.hn} {883.N} 121.96128 0.14345 0.28715 ++ {0.0} {i.n} 0.0 4.4358 1 {} 0 >>43 {895.H} 7.68619 0.04102 0.07965 ++ {0.0} {i.hn} {895.N} 120.89721 0.27505 0.49379 ++ {0.0} {i.n} 0.0 6.9374 1 {} 0 >>44 {836.H} 7.74821 0.03095 0.05689 ++ {0.0} {i.hn} {836.N} 120.87155 0.29112 0.46964 ++ {0.0} {i.n} 0.0 8.4556 1 {} 0 >>45 {785.H} 8.23483 0.02272 0.04856 ++ {0.0} {i.hn} {785.N} 120.03482 0.20142 0.44683 ++ {0.0} {i.n} 0.0 34.4613 1 {} 0 >>46 {902.H} 8.15478 0.03344 0.05689 ++ {0.0} {i.hn} {902.N} 119.99462 0.17315 0.42923 ++ {0.0} {i.n} 0.0 31.3904 1 {} 0 >>47 {900.H} 8.11135 0.03982 0.05689 ++ {0.0} {i.hn} {900.N} 120.07710 0.14631 0.37889 ++ {0.0} {i.n} 0.0 17.0552 1 {} 0 >>48 {822.H} 8.39847 0.02852 0.08401 ++ {0.0} {i.hn} {822.N} 119.63994 0.28890 0.47782 ++ {0.0} {i.n} 0.0 8.9935 1 {} 0 >>49 {823.H} 8.21146 0.02852 0.08401 ++ {0.0} {i.hn} {823.N} 120.38757 0.28890 0.47782 ++ {0.0} {i.n} 0.0 8.9935 1 {} 0 >>50 {826.H} 7.97880 0.03271 0.08281 ++ {0.0} {i.hn} {826.N} 120.00565 0.22738 0.48113 ++ {0.0} {i.n} 0.0 7.1947 1 {} 0 >>51 {890.H} 8.30119 0.05262 0.11037 ++ {0.0} {i.hn} {890.N} 119.38016 0.33617 0.59692 ++ {0.0} {i.n} 0.0 6.6184 1 {} 0 >>52 {887.H} 8.40345 0.04278 0.09580 ++ {0.0} {i.hn} {887.N} 119.06104 0.26385 0.47948 ++ {0.0} {i.n} 0.0 4.3468 1 {} 0 >>53 {856.H} 8.26901 0.02852 0.08401 ++ {0.0} {i.hn} {856.N} 119.46906 0.28890 0.47782 ++ {0.0} {i.n} 0.0 8.9935 1 {} 0 >>54 {891.H} 8.36924 0.03968 0.09535 ++ {0.0} {i.hn} {891.N} 118.22656 0.26760 0.51513 ++ {0.0} {i.n} 0.0 6.3479 1 {} 0 >>55 {791.H} 8.34249 0.05575 0.07965 ++ {0.0} {i.hn} {791.N} 118.00344 0.35527 0.66635 ++ {0.0} {i.n} 0.0 8.1826 1 {} 0 >>56 {825.H} 8.30111 0.03982 0.05689 ++ {0.0} {i.hn} {825.N} 118.04744 0.21706 0.47096 ++ {0.0} {i.n} 0.0 6.2029 1 {} 0 >>57 {871.H} 8.22943 0.03361 0.07965 ++ {0.0} {i.hn} {871.N} 117.97035 0.19255 0.48018 ++ {0.0} {i.n} 0.0 7.4930 1 {} 0 >>58 {867.H} 8.14302 0.03561 0.07762 ++ {0.0} {i.hn} {867.N} 117.75513 0.30932 0.48681 ++ {0.0} {i.n} 0.0 5.1457 1 {} 0 >>59 {813.H} 8.09145 0.03052 0.07267 ++ {0.0} {i.hn} {813.N} 117.37434 0.31350 0.52440 ++ {0.0} {i.n} 0.0 6.0807 1 {} 0 >>60 {816.H} 8.03016 0.04722 0.10162 ++ {0.0} {i.hn} {816.N} 117.86203 0.21993 0.47703 ++ {0.0} {i.n} 0.0 5.5577 1 {} 0 >>61 {896.H} 7.77302 0.03020 0.07828 ++ {0.0} {i.hn} {896.N} 119.17889 0.21212 0.46657 ++ {0.0} {i.n} 0.0 6.3145 1 {} 0 >>62 {793.H} 7.73172 0.03551 0.06637 ++ {0.0} {i.hn} {793.N} 119.62032 0.31820 0.62710 ++ {0.0} {i.n} 0.0 3.1602 1 {} 0 >>63 {806.H} 7.74779 0.02690 0.06282 ++ {0.0} {i.hn} {806.N} 120.10848 0.19889 0.36364 ++ {0.0} {i.n} 0.0 6.3963 1 {} 0 >>64 {893.H} 7.80953 0.04189 0.07965 ++ {0.0} {i.hn} {893.N} 120.02838 0.25008 0.46593 ++ {0.0} {i.n} 0.0 7.3528 1 {} 0 >>65 {885.H} 7.59588 0.03616 0.07634 ++ {0.0} {i.hn} {885.N} 119.86911 0.33897 0.47282 ++ {0.0} {i.n} 0.0 5.3116 1 {} 0 >>66 {810.H} 7.60370 0.04408 0.09699 ++ {0.0} {i.hn} {810.N} 119.28675 0.33117 0.46037 ++ {0.0} {i.n} 0.0 5.4164 1 {} 0 >>67 {886.H} 7.17045 0.03638 0.09639 ++ {0.0} {i.hn} {886.N} 120.13679 0.25473 0.47258 ++ {0.0} {i.n} 0.0 4.3991 1 {} 0 >>68 {859.H} 6.53364 0.03766 0.07811 ++ {0.0} {i.hn} {859.N} 125.37622 0.29905 0.58414 ++ {0.0} {i.n} 0.0 2.6727 1 {} 0 >>69 {797.H} 6.85295 0.04142 0.08348 ++ {0.0} {i.hn} {797.N} 121.61040 0.18319 0.45245 ++ {0.0} {i.n} 0.0 9.7888 1 {} 0 >>70 {845.H} 6.67859 0.02749 0.06591 ++ {0.0} {i.hn} {845.N} 120.06940 0.17986 0.42666 ++ {0.0} {i.n} 0.0 5.7535 1 {} 0 >>71 {809.H} 6.41419 0.03657 0.08970 ++ {0.0} {i.hn} {809.N} 116.61086 0.21827 0.46024 ++ {0.0} {i.n} 0.0 4.3700 1 {} 0 >>72 {892.H} 7.68080 0.03259 0.08463 ++ {0.0} {i.hn} {892.N} 118.06158 0.17845 0.42944 ++ {0.0} {i.n} 0.0 6.2472 1 {} 0 >>73 {818.H} 7.82339 0.03372 0.08070 ++ {0.0} {i.hn} {818.N} 118.28316 0.29343 0.47624 ++ {0.0} {i.n} 0.0 7.3659 1 {} 0 >>74 {817.H} 7.81754 0.05231 0.10498 ++ {0.0} {i.hn} {817.N} 117.54372 0.29820 0.56202 ++ {0.0} {i.n} 0.0 5.9208 1 {} 0 >>75 {873.H} 7.87412 0.05870 0.07965 ++ {0.0} {i.hn} {873.N} 117.32909 0.19116 0.62710 ++ {0.0} {i.n} 0.0 4.0739 1 {} 0 >>76 {889.H} 7.89057 0.02992 0.09328 ++ {0.0} {i.hn} {889.N} 117.88950 0.20753 0.44588 ++ {0.0} {i.n} 0.0 7.9124 1 {} 0 >>77 {795.H} 7.89537 0.02992 0.09328 ++ {0.0} {i.hn} {795.N} 118.16720 0.20753 0.44588 ++ {0.0} {i.n} 0.0 7.9124 1 {} 0 >>78 {835.H} 8.16868 0.02992 0.09328 ++ {0.0} {i.hn} {835.N} 116.73602 0.20753 0.44588 ++ {0.0} {i.n} 0.0 7.9124 1 {} 0 >>79 {884.H} 8.37730 0.03272 0.08830 ++ {0.0} {i.hn} {884.N} 115.55299 0.19676 0.46114 ++ {0.0} {i.n} 0.0 5.5969 1 {} 0 >>80 {848.H} 8.57551 0.02995 0.08202 ++ {0.0} {i.hn} {848.N} 116.11256 0.25434 0.49699 ++ {0.0} {i.n} 0.0 6.9743 1 {} 0 >>81 {868.H} 8.59410 0.03393 0.07649 ++ {0.0} {i.hn} {868.N} 115.35622 0.27780 0.46339 ++ {0.0} {i.n} 0.0 6.2873 1 {} 0 >>82 {821.H} 8.80444 0.04510 0.09037 ++ {0.0} {i.hn} {821.N} 116.25394 0.28059 0.48561 ++ {0.0} {i.n} 0.0 5.6447 1 {} 0 >>83 {881.H} 9.13998 0.04215 0.09004 ++ {0.0} {i.hn} {881.N} 116.00942 0.26370 0.45786 ++ {0.0} {i.n} 0.0 3.1106 1 {} 0 >>84 {847.H} 8.60341 0.03536 0.08087 ++ {0.0} {i.hn} {847.N} 112.56904 0.21806 0.42427 ++ {0.0} {i.n} 0.0 3.6188 1 {} 0 >>85 {833.H} 8.54704 0.03881 0.08975 ++ {0.0} {i.hn} {833.N} 112.02303 0.19971 0.43731 ++ {0.0} {i.n} 0.0 4.1307 1 {} 0 >>86 {784.H} 8.61257 0.02336 0.05899 ++ {0.0} {i.hn} {784.N} 111.07722 0.16553 0.42104 ++ {0.0} {i.n} 0.0 18.8200 1 {} 0 >>87 {901.H} 8.44996 0.02959 0.06596 ++ {0.0} {i.hn} {901.N} 111.11493 0.22954 0.46533 ++ {0.0} {i.n} 0.0 20.8923 1 {} 0 >>88 {899.H} 8.37660 0.02891 0.06885 ++ {0.0} {i.hn} {899.N} 109.27750 0.15984 0.41433 ++ {0.0} {i.n} 0.0 15.0081 1 {} 0 >>89 {840.H} 8.60989 0.03396 0.08098 ++ {0.0} {i.hn} {840.N} 107.81763 0.20851 0.47140 ++ {0.0} {i.n} 0.0 5.9272 1 {} 0 >>90 {897.H} 7.78522 0.02939 0.07541 ++ {0.0} {i.hn} {897.N} 114.06554 0.16075 0.41239 ++ {0.0} {i.n} 0.0 10.8663 1 {} 0 >>91 {834.H} 8.05734 0.03259 0.07872 ++ {0.0} {i.hn} {834.N} 114.81585 0.16963 0.43637 ++ {0.0} {i.n} 0.0 6.6729 1 {} 0 >>92 {802.H} 7.44439 0.03073 0.06948 ++ {0.0} {i.hn} {802.N} 114.49454 0.31083 0.50578 ++ {0.0} {i.n} 0.0 9.6055 1 {} 0 >>93 {794.H} 7.42421 0.03964 0.08220 ++ {0.0} {i.hn} {794.N} 113.46033 0.21166 0.44539 ++ {0.0} {i.n} 0.0 3.4988 1 {} 0 >>94 {819.H} 7.24348 0.03678 0.08411 ++ {0.0} {i.hn} {819.N} 113.42591 0.18334 0.42311 ++ {0.0} {i.n} 0.0 5.7299 1 {} 0 >>95 {874.H} 7.08992 0.03102 0.06287 ++ {0.0} {i.hn} {874.N} 114.43413 0.18407 0.42902 ++ {0.0} {i.n} 0.0 4.5096 1 {} 0 >>96 {844.H} 7.14167 0.03399 0.07019 ++ {0.0} {i.hn} {844.N} 114.72797 0.20363 0.45180 ++ {0.0} {i.n} 0.0 6.7307 1 {} 0 >>97 {796.H} 7.16294 0.03803 0.08667 ++ {0.0} {i.hn} {796.N} 115.26844 0.23448 0.45999 ++ {0.0} {i.n} 0.0 6.1038 1 {} 0 >>98 {872.H} 7.29865 0.04026 0.08677 ++ {0.0} {i.hn} {872.N} 115.62057 0.27852 0.49440 ++ {0.0} {i.n} 0.0 5.1232 1 {} 0 >>99 {820.H} 7.43721 0.03463 0.08768 ++ {0.0} {i.hn} {820.N} 115.69109 0.21352 0.42337 ++ {0.0} {i.n} 0.0 5.1966 1 {} 0 >>100 {888.H} 7.63423 0.05259 0.10058 ++ {0.0} {i.hn} {888.N} 116.90649 0.28794 0.67342 ++ {0.0} {i.n} 0.0 8.2376 1 {} 0 >>101 {808.H} 7.65637 0.03094 0.06815 ++ {0.0} {i.hn} {808.N} 111.47408 0.23923 0.49359 ++ {0.0} {i.n} 0.0 6.3462 1 {} 0 >>102 {863.H} 7.83330 0.04379 0.06663 ++ {0.0} {i.hn} {863.N} 111.59668 0.33236 0.51784 ++ {0.0} {i.n} 0.0 1.7012 1 {} 0 >>103 {894.H} 7.73501 0.03259 0.07068 ++ {0.0} {i.hn} {894.N} 109.84048 0.23449 0.49524 ++ {0.0} {i.n} 0.0 5.1257 1 {} 0 >>104 {850.H} 7.49205 0.03527 0.06950 ++ {0.0} {i.hn} {850.N} 107.95338 0.19123 0.44531 ++ {0.0} {i.n} 0.0 12.4754 1 {} 0 >>105 {841.H} 7.90345 0.03584 0.08056 ++ {0.0} {i.hn} {841.N} 108.12000 0.22479 0.47502 ++ {0.0} {i.n} 0.0 7.2994 1 {} 0 >>106 {860.H} 7.75382 0.05017 0.09443 ++ {0.0} {i.hn} {860.N} 107.21230 0.23929 0.45274 ++ {0.0} {i.n} 0.0 3.1307 1 {} 0 >>107 {832.H} 8.37794 0.04072 0.08583 ++ {0.0} {i.hn} {832.N} 103.14806 0.18537 0.42460 ++ {0.0} {i.n} 0.0 3.5624 1 {} 0 >>108 {805.H} 6.85923 0.03043 0.06675 ++ {0.0} {i.hn} {805.N} 99.72155 0.20928 0.46709 ++ {0.0} {i.n} 0.0 7.1768 1 {} 0 >>109 {831.H} 8.01009 0.04040 0.09057 ++ {0.0} {i.hn} {831.N} 114.77855 0.30227 0.49315 ++ {0.0} {i.n} 0.0 8.4683 1 {} 0 >>110 {821.HD21} 7.90609 0.02808 0.05419 ++ {0.0} {} {821.ND2} 115.90096 0.23198 0.45834 ++ {0.0} {} 0.0 4.0682 0 {} 0 >>111 {821.HD22} 7.25197 0.03473 0.06761 ++ {0.0} {} {821.ND2} 115.90350 0.35260 0.49432 ++ {0.0} {} 0.0 4.5244 0 {} 0 >>112 {791.HD22} 7.00378 0.03301 0.06411 ++ {0.0} {} {791.ND2} 114.89596 0.20788 0.46388 ++ {0.0} {} 0.0 7.6571 0 {} 0 >>113 {791.HD21} 7.98067 0.04040 0.08174 ++ {0.0} {} {791.ND2} 114.88246 0.30227 0.48307 ++ {0.0} {} 0.0 8.4683 0 {} 0 >>114 {863.HD22} 6.95465 0.03912 0.06220 ++ {0.0} {} {863.ND2} 113.27176 0.16756 0.25721 ++ {0.0} {} 0.0 2.5854 0 {} 0 >>115 {863.HD21} 7.74443 0.02909 0.04519 ++ {0.0} {} {863.ND2} 113.27565 0.38202 0.52175 ++ {0.0} {} 0.0 3.0798 0 {} 0 >>116 {902.HE21} 7.60387 0.02107 0.04538 ++ {0.0} {} {902.NE2} 112.75161 0.19547 0.44663 ++ {0.0} {} 0.0 24.2418 0 {} 0 >>117 {786.HE21} 7.52685 0.02574 0.04548 ++ {0.0} {} {786.NE2} 112.73400 0.18854 0.41941 ++ {0.0} {} 0.0 24.4862 0 {} 0 >>118 {882.H} 7.37726 0.03940 0.06987 ++ {0.0} {i.hn} {882.N} 112.72485 0.22731 0.45922 ++ {0.0} {i.n} 0.0 7.1344 0 {} 0 >>119 {786.HE22} 6.95192 0.01727 0.04117 ++ {0.0} {} {786.NE2} 112.72875 0.20577 0.42787 ++ {0.0} {} 0.0 19.7642 0 {} 0 >>120 {849.HD22} 6.92642 0.02582 0.05357 ++ {0.0} {} {849.ND2} 112.44007 0.15918 0.38480 ++ {0.0} {} 0.0 10.5616 0 {} 0 >>121 {849.HD21} 7.56521 0.01986 0.04170 ++ {0.0} {} {849.ND2} 112.44408 0.13135 0.25020 ++ {0.0} {} 0.0 11.9406 0 {} 0 >>122 {873.HD22} 6.37401 0.05262 0.06156 ++ {0.0} {} {873.ND2} 111.31705 0.23581 0.30061 ++ {0.0} {} 0.0 0.9654 0 {} 0 >>123 {873.HD21} 7.69080 0.05262 0.06156 ++ {0.0} {} {873.ND2} 111.31705 0.23581 0.30061 ++ {0.0} {} 0.0 0.9654 0 {} 0 >>124 {829.HE21} 7.47154 0.02756 0.06257 ++ {0.0} {} {829.NE2} 110.74936 0.28983 0.46715 ++ {0.0} {} 0.0 9.2496 0 {} 0 >>125 {829.HE22} 6.76104 0.03177 0.07382 ++ {0.0} {} {829.NE2} 110.74956 0.29929 0.47562 ++ {0.0} {} 0.0 8.2523 0 {} 0 >>126 {814.HE21} 6.59422 0.03491 0.07739 ++ {0.0} {} {814.NE2} 109.00053 0.19550 0.45393 ++ {0.0} {} 0.0 4.9069 0 {} 0 >>127 {814.HE22} 6.12262 0.03232 0.08523 ++ {0.0} {} {814.NE2} 109.00735 0.19140 0.44534 ++ {0.0} {} 0.0 4.4421 0 {} 0 >>128 {794.HE21} 6.65792 0.03025 0.07686 ++ {0.0} {} {794.NE2} 108.59595 0.23614 0.45679 ++ {0.0} {} 0.0 6.1923 0 {} 0 >>129 {794.HE22} 5.82384 0.02746 0.06216 ++ {0.0} {} {794.NE2} 108.59918 0.23139 0.43518 ++ {0.0} {} 0.0 6.0069 0 {} 0 >>130 {902.HE22} 6.83773 0.01979 0.04485 ++ {0.0} {} {902.NE2} 112.77504 0.18999 0.48171 ++ {0.0} {} 0.0 21.6652 0 {} 0 >>131 {852.HE21} 7.70897 0.03204 0.06127 ++ {0.0} {} {852.NE2} 112.90349 0.18662 0.49897 ++ {0.0} {} 0.0 6.3598 0 {} 0 >>132 {808.HE22} 7.24972 0.03726 0.04970 ++ {0.0} {} {808.NE2} 111.66554 0.45069 0.54484 ++ {0.0} {} 0.0 1.1402 0 {} 0 >>133 {808.HE21} 8.28333 0.03384 0.04234 ++ {0.0} {} {808.NE2} 111.65093 0.30837 0.47245 ++ {0.0} {} 0.0 0.9584 0 {} 0 >>134 {852.HE22} 6.81480 0.03204 0.05971 ++ {0.0} {} {852.NE2} 112.90349 0.18662 0.48587 ++ {0.0} {} 0.0 6.3598 0 {} 0 >>135 {885.HE22} 7.32461 0.03372 0.06082 ++ {0.0} {} {885.NE2} 112.51223 0.38442 0.58331 ++ {0.0} {} 0.0 1.8162 0 {} 0 >>136 {864.HE1} 10.36134 0.04186 0.04334 ++ {0.0} {} {864.NE1} 129.30226 0.24680 0.25758 ++ {0.0} {} 0.0 4.5425 0 {} 0 >>137 {811.HE1} 10.12446 0.03287 0.04479 ++ {0.0} {} {811.NE1} 128.53400 0.24270 0.35290 ++ {0.0} {} 0.0 7.1709 0 {} 0 >>138 {813.HE1} 9.93030 0.04069 0.04981 ++ {0.0} {} {813.NE1} 126.16018 0.26746 0.33269 ++ {0.0} {} 0.0 5.9171 0 {} 0 >>139 {793.HE1} 5.49595 0.03755 0.02446 ++ {0.0} {} {793.NE1} 119.41685 0.19969 0.12532 ++ {0.0} {} 0.0 3.1586 0 {} 0 >>140 {827.H} 8.72090 0.03973 0.08761 ++ {0.0} {i.hn} {827.N} 123.14143 0.31217 0.72790 ++ {0.0} {i.n} 0.0 7.3603 0 {} 0 >>141 {865.H} 8.76290 0.03973 0.05779 ++ {0.0} {i.hn} {865.N} 123.14143 0.31217 0.42276 ++ {0.0} {i.n} 0.0 7.3603 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(N) 1 . 7000 Hz . . . . . . 27477 1 >> 2 . . N 15 (H)N 1 . 1950 Hz . . . . . . 27477 1 >> >> stop_ >> >> loop_ >> _Spectral_peak_software.Software_ID >> _Spectral_peak_software.Software_label >> _Spectral_peak_software.Method_ID >> _Spectral_peak_software.Method_label >> _Spectral_peak_software.Entry_ID >> _Spectral_peak_software.Spectral_peak_list_ID >> >> 1 $NMRView . . 27477 1 >> >> stop_ >> >>save_ >> ; save_ save_hnco _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $NMRView stop_ _Experiment_label '3D HNCO' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H(N) 2 C C 3 N (H)N stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_hnco >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode hnco >> _Spectral_peak_list.Entry_ID 27477 >> _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 12 >> _Spectral_peak_list.Experiment_name '3D HNCO' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>label dataset sw sf >>HN C13 N15 >>Itch-Clobe_hnco.nv >>3061.7199707 3770.08691406 1949.98303223 >>599.293029785 150.718002319 60.733001709 >>HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 >>0 {876.H} 9.35265 0.04031 0.09155 ++ {0.0} {i.hn} {875.C} 173.11197 0.63353 1.19999 ++ {0.0} {i-1.c} {876.N} 130.04533 0.48998 0.93183 ++ {0.0} {i.n} 0.0 12.7560 1 {} 0 >>1 {875.H} 9.11823 0.03971 0.09720 ++ {0.0} {i.hn} {874.c} 173.96931 0.62562 1.14597 ++ {0.0} {i-1.c} {875.N} 129.52251 0.48644 0.90900 ++ {0.0} {i.n} 0.0 9.5424 1 {} 0 >>2 {857.H} 9.43369 0.04515 0.11644 ++ {0.0} {i.hn} {856.C} 174.59760 0.62724 1.18437 ++ {0.0} {i-1.c} {857.N} 128.54782 0.49812 0.94710 ++ {0.0} {i.n} 0.0 12.7034 1 {} 0 >>3 {789.H} 9.21258 0.04536 0.17190 ++ {0.0} {i.hn} {788.C} 175.18594 0.61970 1.18441 ++ {0.0} {i-1.c} {789.N} 129.04117 0.48708 0.92974 ++ {0.0} {i.n} 0.0 13.7449 1 {} 0 >>4 {903.H} 8.12873 0.02771 0.05608 ++ {0.0} {i.hn} {902.c} 175.13696 0.61029 1.25249 ++ {0.0} {i-1.c} {903.N} 127.42080 0.49256 0.97896 ++ {0.0} {i.n} 0.0 100.3106 1 {} 0 >>5 {807.H} 9.10192 0.03806 0.10805 ++ {0.0} {i.hn} {806.C} 175.92801 0.62105 1.19536 ++ {0.0} {i-1.c} {807.N} 126.49580 0.48532 0.91217 ++ {0.0} {i.n} 0.0 10.4016 1 {} 0 >>6 {790.H} 8.76104 0.03588 0.08454 ++ {0.0} {i.hn} {789.C} 176.35260 0.66239 1.16982 ++ {0.0} {i-1.c} {790.N} 126.92197 0.50097 0.95381 ++ {0.0} {i.n} 0.0 13.0473 1 {} 0 >>7 {837.H} 8.28684 0.03946 0.07790 ++ {0.0} {i.hn} {836.C} 175.34393 0.60375 1.23707 ++ {0.0} {i-1.c} {837.N} 125.50468 0.48996 0.96229 ++ {0.0} {i.n} 0.0 34.8074 1 {} 0 >>8 {858.H} 7.20917 0.04153 0.08944 ++ {0.0} {i.hn} {857.C} 174.67886 0.67425 1.15814 ++ {0.0} {i-1.c} {858.N} 126.94855 0.49298 0.89513 ++ {0.0} {i.n} 0.0 6.8017 1 {} 0 >>9 {859.H} 6.53597 0.04214 0.06071 ++ {0.0} {i.hn} {858.C} 175.04872 0.59245 0.89587 ++ {0.0} {i-1.c} {859.N} 125.46337 0.48989 0.80248 ++ {0.0} {i.n} 0.0 3.4628 1 {} 0 >>10 {877.H} 9.01303 0.03631 0.08332 ++ {0.0} {i.hn} {876.C} 173.98463 0.63290 1.16314 ++ {0.0} {i-1.c} {877.N} 127.07333 0.48925 0.91182 ++ {0.0} {i.n} 0.0 9.1948 1 {} 0 >>11 {853.H} 8.51944 0.04144 0.09339 ++ {0.0} {i.hn} {852.C} 173.15425 0.67958 1.24033 ++ {0.0} {i-1.c} {853.N} 127.00325 0.48650 0.94020 ++ {0.0} {i.n} 0.0 18.5881 1 {} 0 >>12 {843.H} 9.36068 0.04010 0.07745 ++ {0.0} {i.hn} {842.C} 178.56737 0.60847 1.25131 ++ {0.0} {i-1.c} {843.N} 123.67332 0.50052 0.95936 ++ {0.0} {i.n} 0.0 15.0453 1 {} 0 >>13 {846.H} 9.03297 0.04210 0.09702 ++ {0.0} {i.hn} {845.C} 176.66687 0.60859 1.16340 ++ {0.0} {i-1.c} {846.N} 123.55261 0.50065 0.96641 ++ {0.0} {i.n} 0.0 17.9887 1 {} 0 >>14 {852.H} 8.43276 0.03316 0.07902 ++ {0.0} {i.hn} {851.C} 176.94707 0.67244 1.19666 ++ {0.0} {i-1.c} {852.N} 125.25513 0.51714 0.97550 ++ {0.0} {i.n} 0.0 11.0254 1 {} 0 >>15 {788.H} 8.40233 0.03440 0.07620 ++ {0.0} {i.hn} {787.C} 176.26779 0.70421 1.25159 ++ {0.0} {i-1.c} {788.N} 124.20306 0.52099 1.21647 ++ {0.0} {i.n} 0.0 21.0905 1 {} 0 >>16 {880.H} 8.29521 0.03409 0.07490 ++ {0.0} {i.hn} {879.C} 175.22618 0.66833 1.19790 ++ {0.0} {i-1.c} {880.N} 123.98222 0.51442 0.98385 ++ {0.0} {i.n} 0.0 14.3297 1 {} 0 >>17 {829.H} 8.78249 0.03360 0.08190 ++ {0.0} {i.hn} {828.C} 180.53502 0.63077 1.21192 ++ {0.0} {i-1.c} {829.N} 123.05381 0.49927 0.96796 ++ {0.0} {i.n} 0.0 20.4657 1 {} 0 >>18 {839.H} 8.68610 0.03563 0.08438 ++ {0.0} {i.hn} {838.C} 178.02074 0.63440 1.45068 ++ {0.0} {i-1.c} {839.N} 123.04510 0.49810 0.97687 ++ {0.0} {i.n} 0.0 32.2773 1 {} 0 >>19 {815.H} 8.74060 0.03954 0.07396 ++ {0.0} {i.hn} {814.C} 177.50128 0.63451 1.14972 ++ {0.0} {i-1.c} {815.N} 122.82761 0.49543 0.92451 ++ {0.0} {i.n} 0.0 9.3565 1 {} 0 >>20 {830.H} 8.82806 0.03933 0.09125 ++ {0.0} {i.hn} {829.C} 178.63937 0.64534 1.20651 ++ {0.0} {i-1.c} {830.N} 122.51157 0.48625 0.94155 ++ {0.0} {i.n} 0.0 19.6820 1 {} 0 >>21 {812.H} 8.46765 0.03225 0.07709 ++ {0.0} {i.hn} {811.C} 177.21988 0.63923 1.21763 ++ {0.0} {i-1.c} {812.N} 122.51347 0.48952 0.94736 ++ {0.0} {i.n} 0.0 19.3652 1 {} 0 >>22 {792.H} 7.86396 0.03280 0.07884 ++ {0.0} {i.hn} {791.C} 177.37854 0.66292 1.18245 ++ {0.0} {i-1.c} {792.N} 122.08699 0.50107 0.94992 ++ {0.0} {i.n} 0.0 12.0258 1 {} 0 >>23 {854.H} 9.40451 0.04263 0.10283 ++ {0.0} {i.hn} {853.C} 176.00896 0.65604 1.17467 ++ {0.0} {i-1.c} {854.N} 123.01246 0.48500 0.91759 ++ {0.0} {i.n} 0.0 11.5982 1 {} 0 >>24 {800.H} 9.12290 0.03844 0.08852 ++ {0.0} {i.hn} {799.c} 176.08629 0.61991 1.14823 ++ {0.0} {i-1.c} {800.N} 122.97741 0.49685 0.94751 ++ {0.0} {i.n} 0.0 13.4789 1 {} 0 >>25 {786.H} 8.42510 0.03034 0.06196 ++ {0.0} {i.hn} {785.C} 175.88266 0.59857 1.23918 ++ {0.0} {i-1.c} {786.N} 122.18848 0.51262 1.90058 ++ {0.0} {i.n} 0.0 65.6361 1 {} 0 >>26 {787.H} 8.38190 0.02761 0.06070 ++ {0.0} {i.hn} {786.C} 175.31818 0.71540 1.35089 ++ {0.0} {i-1.c} {787.N} 122.96091 0.49603 0.98266 ++ {0.0} {i.n} 0.0 66.1541 1 {} 0 >>27 {855.H} 8.48531 0.03559 0.09487 ++ {0.0} {i.hn} {854.C} 173.77277 0.62290 1.23601 ++ {0.0} {i-1.c} {855.N} 121.54146 0.49466 0.95425 ++ {0.0} {i.n} 0.0 17.6808 1 {} 0 >>28 {799.H} 8.33231 0.03640 0.09090 ++ {0.0} {i.hn} {798.c} 173.70865 0.65245 1.26129 ++ {0.0} {i-1.c} {799.N} 121.52744 0.50231 0.97938 ++ {0.0} {i.n} 0.0 24.9461 1 {} 0 >>29 {797.H} 6.85738 0.03014 0.06728 ++ {0.0} {i.hn} {796.C} 172.47345 0.63246 1.32678 ++ {0.0} {i-1.c} {797.N} 121.53509 0.49617 0.97750 ++ {0.0} {i.n} 0.0 41.8997 1 {} 0 >>30 {883.H} 7.75378 0.03702 0.08681 ++ {0.0} {i.hn} {882.C} 172.14020 0.64605 1.23730 ++ {0.0} {i-1.c} {883.N} 122.01264 0.48211 0.93566 ++ {0.0} {i.n} 0.0 21.1524 1 {} 0 >>31 {811.H} 8.64905 0.03202 0.07703 ++ {0.0} {i.hn} {810.c} 181.12576 0.62899 1.17140 ++ {0.0} {i-1.c} {811.N} 119.49619 0.48615 0.94375 ++ {0.0} {i.n} 0.0 21.3363 1 {} 0 >>32 {824.H} 8.70070 0.03351 0.09779 ++ {0.0} {i.hn} {823.C} 179.03831 0.66572 1.25380 ++ {0.0} {i-1.c} {824.N} 120.02289 0.49694 0.96619 ++ {0.0} {i.n} 0.0 22.4827 1 {} 0 >>33 {823.H} 8.22095 0.03561 0.07878 ++ {0.0} {i.hn} {822.C} 179.48820 0.67348 1.19760 ++ {0.0} {i-1.c} {823.N} 120.35254 0.49848 0.95674 ++ {0.0} {i.n} 0.0 15.5287 1 {} 0 >>34 {890.H} 8.29917 0.03583 0.08911 ++ {0.0} {i.hn} {889.C} 179.18100 0.64481 1.19474 ++ {0.0} {i-1.c} {890.N} 119.46503 0.48911 0.94560 ++ {0.0} {i.n} 0.0 18.7875 1 {} 0 >>35 {804.H} 8.98469 0.03189 0.07520 ++ {0.0} {i.hn} {803.c} 178.02164 0.68228 1.22994 ++ {0.0} {i-1.c} {804.N} 119.59889 0.50684 0.97476 ++ {0.0} {i.n} 0.0 16.3200 1 {} 0 >>36 {828.H} 8.69639 0.03221 0.09423 ++ {0.0} {i.hn} {827.C} 178.08864 0.62422 1.16895 ++ {0.0} {i-1.c} {828.N} 121.01476 0.49003 0.95445 ++ {0.0} {i.n} 0.0 23.9750 1 {} 0 >>37 {826.H} 7.98158 0.03597 0.09206 ++ {0.0} {i.hn} {825.C} 178.69084 0.64626 1.22370 ++ {0.0} {i-1.c} {826.N} 120.01153 0.49246 0.96261 ++ {0.0} {i.n} 0.0 27.6575 1 {} 0 >>38 {893.H} 7.81192 0.03381 0.07578 ++ {0.0} {i.hn} {892.c} 177.81917 0.66125 1.25146 ++ {0.0} {i-1.c} {893.N} 120.01370 0.50319 0.98358 ++ {0.0} {i.n} 0.0 27.6565 1 {} 0 >>39 {885.H} 7.59843 0.04067 0.08984 ++ {0.0} {i.hn} {884.c} 178.67632 0.61943 1.18979 ++ {0.0} {i-1.c} {885.N} 119.97557 0.48460 0.93828 ++ {0.0} {i.n} 0.0 19.6426 1 {} 0 >>40 {798.H} 8.88252 0.03903 0.08615 ++ {0.0} {i.hn} {797.c} 176.70331 0.62024 1.15323 ++ {0.0} {i-1.c} {798.N} 120.62723 0.50939 0.96563 ++ {0.0} {i.n} 0.0 12.0109 1 {} 0 >>41 {822.H} 8.40198 0.03467 0.07737 ++ {0.0} {i.hn} {821.C} 177.07018 0.63952 1.25739 ++ {0.0} {i-1.c} {822.N} 119.49677 0.63724 1.90998 ++ {0.0} {i.n} 0.0 35.5101 1 {} 0 >>42 {895.H} 7.68822 0.03153 0.08795 ++ {0.0} {i.hn} {894.C} 176.88844 0.63735 1.24002 ++ {0.0} {i-1.c} {895.N} 120.96321 0.49240 0.95504 ++ {0.0} {i.n} 0.0 20.7340 1 {} 0 >>43 {886.H} 7.17189 0.04259 0.09484 ++ {0.0} {i.hn} {885.C} 176.10648 0.66222 1.22541 ++ {0.0} {i-1.c} {886.N} 120.03247 0.50152 0.96117 ++ {0.0} {i.n} 0.0 15.0090 1 {} 0 >>44 {900.H} 8.11292 0.02944 0.06164 ++ {0.0} {i.hn} {899.c} 174.14847 0.62166 1.20085 ++ {0.0} {i-1.c} {900.N} 120.02570 0.49550 0.98455 ++ {0.0} {i.n} 0.0 96.3475 1 {} 0 >>45 {806.H} 7.75305 0.03645 0.07826 ++ {0.0} {i.hn} {805.C} 175.53047 0.67777 1.28761 ++ {0.0} {i-1.c} {806.N} 120.02302 0.49605 0.97361 ++ {0.0} {i.n} 0.0 33.6281 1 {} 0 >>46 {845.H} 6.68163 0.02907 0.06788 ++ {0.0} {i.hn} {844.C} 175.10693 0.61966 1.23704 ++ {0.0} {i-1.c} {845.N} 120.02321 0.49512 0.96900 ++ {0.0} {i.n} 0.0 29.2187 1 {} 0 >>47 {803.H} 8.83101 0.03756 0.09216 ++ {0.0} {i.hn} {802.C} 173.91167 0.63222 1.19187 ++ {0.0} {i-1.c} {803.N} 120.90395 0.49129 0.93996 ++ {0.0} {i.n} 0.0 14.4475 1 {} 0 >>48 {785.H} 8.23659 0.02692 0.05529 ++ {0.0} {i.hn} {784.c} 173.99580 0.63045 1.27023 ++ {0.0} {i-1.c} {785.N} 120.01553 0.49900 0.99424 ++ {0.0} {i.n} 0.0 166.0110 1 {} 0 >>49 {836.H} 7.75099 0.02956 0.07041 ++ {0.0} {i.hn} {835.C} 172.93144 0.65089 1.26124 ++ {0.0} {i-1.c} {836.N} 120.95934 0.49054 0.96406 ++ {0.0} {i.n} 0.0 36.1156 1 {} 0 >>50 {856.H} 8.26155 0.03958 0.09476 ++ {0.0} {i.hn} {855.C} 172.31281 0.60818 1.19543 ++ {0.0} {i-1.c} {856.N} 119.50955 0.49711 0.95870 ++ {0.0} {i.n} 0.0 17.5359 1 {} 0 >>51 {791.H} 8.34841 0.03313 0.07336 ++ {0.0} {i.hn} {790.C} 179.07219 0.69517 0.99310 ++ {0.0} {i-1.c} {791.N} 118.00844 0.51257 1.21590 ++ {0.0} {i.n} 0.0 34.6818 1 {} 0 >>52 {889.H} 7.88986 0.03838 0.08020 ++ {0.0} {i.hn} {888.C} 179.72484 0.80002 1.36242 ++ {0.0} {i-1.c} {889.N} 117.95772 0.48528 0.93399 ++ {0.0} {i.n} 0.0 16.6245 1 {} 0 >>53 {795.H} 7.89862 0.03120 0.07332 ++ {0.0} {i.hn} {794.C} 179.17006 0.77001 1.44916 ++ {0.0} {i-1.c} {795.N} 118.02586 0.50041 0.96683 ++ {0.0} {i.n} 0.0 18.4539 1 {} 0 >>54 {892.H} 7.68077 0.03362 0.07914 ++ {0.0} {i.hn} {891.C} 179.22296 0.63415 1.19913 ++ {0.0} {i-1.c} {892.N} 118.01302 0.49843 0.97383 ++ {0.0} {i.n} 0.0 27.1273 1 {} 0 >>55 {870.H} 9.04341 0.03353 0.08828 ++ {0.0} {i.hn} {869.C} 177.26996 0.64061 1.15141 ++ {0.0} {i-1.c} {870.N} 119.13953 0.51116 0.97064 ++ {0.0} {i.n} 0.0 12.3950 1 {} 0 >>56 {825.H} 8.30112 0.03398 0.09774 ++ {0.0} {i.hn} {824.C} 178.39058 0.63933 1.24798 ++ {0.0} {i-1.c} {825.N} 118.01080 0.49614 0.96969 ++ {0.0} {i.n} 0.0 27.5175 1 {} 0 >>57 {871.H} 8.23048 0.03697 0.07923 ++ {0.0} {i.hn} {870.C} 177.70227 0.63092 1.25479 ++ {0.0} {i-1.c} {871.N} 118.00173 0.48744 0.95454 ++ {0.0} {i.n} 0.0 30.0345 1 {} 0 >>58 {818.H} 7.82853 0.03832 0.08081 ++ {0.0} {i.hn} {817.C} 177.34154 0.61000 1.26485 ++ {0.0} {i-1.c} {818.N} 118.37626 0.49535 0.95932 ++ {0.0} {i.n} 0.0 19.7790 1 {} 0 >>59 {817.H} 7.81990 0.03859 0.09785 ++ {0.0} {i.hn} {816.C} 177.31064 0.60369 1.17159 ++ {0.0} {i-1.c} {817.N} 117.58018 0.49722 0.97393 ++ {0.0} {i.n} 0.0 30.3758 1 {} 0 >>60 {896.H} 7.76656 0.03196 0.07230 ++ {0.0} {i.hn} {895.C} 177.40573 0.61792 1.19223 ++ {0.0} {i-1.c} {896.N} 119.05906 0.49848 0.97535 ++ {0.0} {i.n} 0.0 28.9219 1 {} 0 >>61 {810.H} 7.60632 0.03536 0.07449 ++ {0.0} {i.hn} {809.C} 177.31300 0.63822 1.18256 ++ {0.0} {i-1.c} {810.N} 119.22177 0.50479 0.95744 ++ {0.0} {i.n} 0.0 12.1318 1 {} 0 >>62 {862.H} 8.95334 0.03428 0.08584 ++ {0.0} {i.hn} {861.C} 176.56958 0.61673 1.17710 ++ {0.0} {i-1.c} {862.N} 117.53523 0.48519 0.93171 ++ {0.0} {i.n} 0.0 15.7252 1 {} 0 >>63 {816.H} 8.03204 0.03529 0.08708 ++ {0.0} {i.hn} {815.C} 176.44843 0.66167 1.23427 ++ {0.0} {i-1.c} {816.N} 117.94418 0.48815 0.94014 ++ {0.0} {i.n} 0.0 16.9207 1 {} 0 >>64 {813.H} 8.09284 0.04184 0.09672 ++ {0.0} {i.hn} {812.C} 176.25021 0.65832 1.24044 ++ {0.0} {i-1.c} {813.N} 117.46208 0.49451 0.95641 ++ {0.0} {i.n} 0.0 19.0115 1 {} 0 >>65 {842.H} 9.43863 0.03654 0.10037 ++ {0.0} {i.hn} {841.C} 174.25021 0.64035 1.22141 ++ {0.0} {i-1.c} {842.N} 118.99344 0.48391 0.93274 ++ {0.0} {i.n} 0.0 17.2875 1 {} 0 >>66 {887.H} 8.41196 0.04123 0.09739 ++ {0.0} {i.hn} {886.C} 176.84061 0.68601 1.15708 ++ {0.0} {i-1.c} {887.N} 119.01101 0.49518 0.92438 ++ {0.0} {i.n} 0.0 9.4065 1 {} 0 >>67 {849.H} 8.83759 0.03090 0.07512 ++ {0.0} {i.hn} {848.C} 175.52100 0.64006 1.28560 ++ {0.0} {i-1.c} {849.N} 117.96037 0.49863 0.97490 ++ {0.0} {i.n} 0.0 27.9501 1 {} 0 >>68 {867.H} 8.14508 0.03700 0.09098 ++ {0.0} {i.hn} {866.C} 175.03801 0.62959 1.18598 ++ {0.0} {i-1.c} {867.N} 117.70818 0.50554 0.95721 ++ {0.0} {i.n} 0.0 11.7626 1 {} 0 >>69 {869.H} 8.89689 0.04159 0.09802 ++ {0.0} {i.hn} {868.c} 173.49776 0.62741 1.20739 ++ {0.0} {i-1.c} {869.N} 118.53654 0.49617 0.95506 ++ {0.0} {i.n} 0.0 16.6776 1 {} 0 >>70 {873.H} 7.87919 0.03718 0.08130 ++ {0.0} {i.hn} {872.c} 173.21454 0.64968 1.24290 ++ {0.0} {i-1.c} {873.N} 117.43394 0.48753 0.93466 ++ {0.0} {i.n} 0.0 15.1259 1 {} 0 >>71 {796.H} 7.16645 0.04257 0.08241 ++ {0.0} {i.hn} {795.c} 177.41324 0.63873 1.15679 ++ {0.0} {i-1.c} {796.N} 115.28687 0.49791 0.94548 ++ {0.0} {i.n} 0.0 12.3964 1 {} 0 >>72 {881.H} 9.14110 0.04034 0.12574 ++ {0.0} {i.hn} {880.C} 176.15514 0.65683 1.17897 ++ {0.0} {i-1.c} {881.N} 116.00360 0.49550 0.94758 ++ {0.0} {i.n} 0.0 14.2998 1 {} 0 >>73 {821.H} 8.80679 0.03609 0.07923 ++ {0.0} {i.hn} {820.C} 176.69348 0.66454 1.16704 ++ {0.0} {i-1.c} {821.N} 116.19498 0.51309 0.97374 ++ {0.0} {i.n} 0.0 12.2595 1 {} 0 >>74 {884.H} 8.38071 0.03668 0.09857 ++ {0.0} {i.hn} {883.c} 175.87657 0.62188 1.31589 ++ {0.0} {i-1.c} {884.N} 115.50835 0.49212 0.96147 ++ {0.0} {i.n} 0.0 27.0894 1 {} 0 >>75 {888.H} 7.63891 0.03274 0.12066 ++ {0.0} {i.hn} {887.C} 176.91603 0.61454 1.21016 ++ {0.0} {i-1.c} {888.N} 116.99212 0.48298 0.94465 ++ {0.0} {i.n} 0.0 28.4031 1 {} 0 >>76 {809.H} 6.41800 0.03701 0.10826 ++ {0.0} {i.hn} {808.C} 177.01245 0.61806 1.17909 ++ {0.0} {i-1.c} {809.N} 116.51662 0.49348 0.94905 ++ {0.0} {i.n} 0.0 16.3179 1 {} 0 >>77 {848.H} 8.57831 0.03186 0.07813 ++ {0.0} {i.hn} {847.C} 175.14787 0.60491 1.24495 ++ {0.0} {i-1.c} {848.N} 116.02108 0.50135 0.98207 ++ {0.0} {i.n} 0.0 30.4517 1 {} 0 >>78 {820.H} 7.44065 0.03716 0.09658 ++ {0.0} {i.hn} {819.c} 174.08908 0.65219 1.29979 ++ {0.0} {i-1.c} {820.N} 115.56357 0.51691 1.00123 ++ {0.0} {i.n} 0.0 19.8779 1 {} 0 >>79 {872.H} 7.30345 0.04200 0.09272 ++ {0.0} {i.hn} {871.C} 174.39900 0.66539 1.25103 ++ {0.0} {i-1.c} {872.N} 115.52528 0.49806 0.96375 ++ {0.0} {i.n} 0.0 19.2891 1 {} 0 >>80 {868.H} 8.59482 0.03555 0.09224 ++ {0.0} {i.hn} {867.C} 173.60994 0.64627 1.26450 ++ {0.0} {i-1.c} {868.N} 115.44847 0.49105 0.95568 ++ {0.0} {i.n} 0.0 23.2988 1 {} 0 >>81 {835.H} 8.17081 0.03388 0.08340 ++ {0.0} {i.hn} {834.c} 170.72964 0.64341 1.24244 ++ {0.0} {i-1.c} {835.N} 116.61008 0.50399 0.97950 ++ {0.0} {i.n} 0.0 22.1801 1 {} 0 >>82 {844.H} 7.14635 0.03490 0.07642 ++ {0.0} {i.hn} {843.c} 178.79994 0.66375 1.19897 ++ {0.0} {i-1.c} {844.N} 114.61493 0.51031 0.98431 ++ {0.0} {i.n} 0.0 17.6110 1 {} 0 >>83 {794.H} 7.42856 0.04352 0.08899 ++ {0.0} {i.hn} {793.C} 177.56102 0.64730 1.16009 ++ {0.0} {i-1.c} {794.N} 113.48508 0.48520 0.91409 ++ {0.0} {i.n} 0.0 10.7997 1 {} 0 >>84 {819.H} 7.24772 0.03735 0.09039 ++ {0.0} {i.hn} {818.C} 177.88797 0.60820 1.20760 ++ {0.0} {i-1.c} {819.N} 113.48035 0.48680 0.95033 ++ {0.0} {i.n} 0.0 26.2289 1 {} 0 >>85 {897.H} 7.78718 0.03548 0.07615 ++ {0.0} {i.hn} {896.C} 176.89937 0.67920 1.29294 ++ {0.0} {i-1.c} {897.N} 114.00674 0.50288 0.99407 ++ {0.0} {i.n} 0.0 53.9633 1 {} 0 >>86 {834.H} 8.06086 0.03742 0.08292 ++ {0.0} {i.hn} {833.C} 173.29066 0.60199 1.17917 ++ {0.0} {i-1.c} {834.N} 114.91492 0.49342 0.95843 ++ {0.0} {i.n} 0.0 21.7565 1 {} 0 >>87 {802.H} 7.44578 0.03560 0.06984 ++ {0.0} {i.hn} {801.C} 172.58929 0.64649 1.31439 ++ {0.0} {i-1.c} {802.N} 114.49353 0.49149 0.97019 ++ {0.0} {i.n} 0.0 48.1074 1 {} 0 >>88 {874.H} 7.09158 0.03507 0.09723 ++ {0.0} {i.hn} {873.C} 171.75977 0.66789 1.25802 ++ {0.0} {i-1.c} {874.N} 114.48322 0.48251 0.93709 ++ {0.0} {i.n} 0.0 21.6472 1 {} 0 >>89 {847.H} 8.60697 0.04007 0.10044 ++ {0.0} {i.hn} {846.C} 177.32088 0.63786 1.16337 ++ {0.0} {i-1.c} {847.N} 112.49982 0.50346 0.97450 ++ {0.0} {i.n} 0.0 19.4622 1 {} 0 >>90 {833.H} 8.55081 0.03898 0.09070 ++ {0.0} {i.hn} {832.C} 177.04129 0.68095 1.25902 ++ {0.0} {i-1.c} {833.N} 111.99586 0.50504 0.97901 ++ {0.0} {i.n} 0.0 20.3747 1 {} 0 >>91 {808.H} 7.65727 0.03500 0.08566 ++ {0.0} {i.hn} {807.C} 176.44574 0.65298 1.23804 ++ {0.0} {i-1.c} {808.N} 111.47901 0.49187 0.96016 ++ {0.0} {i.n} 0.0 26.1439 1 {} 0 >>92 {863.H} 7.83068 0.04011 0.03818 ++ {0.0} {i.hn} {862.C} 173.61092 0.64336 0.62422 ++ {0.0} {i-1.c} {863.N} 111.52610 0.50498 0.48209 ++ {0.0} {i.n} 0.0 1.1989 1 {} 0 >>93 {894.H} 7.73861 0.03438 0.07749 ++ {0.0} {i.hn} {893.c} 179.61777 0.64487 1.19467 ++ {0.0} {i-1.c} {894.N} 109.91622 0.49792 0.95201 ++ {0.0} {i.n} 0.0 14.2385 1 {} 0 >>94 {901.H} 8.45202 0.03613 0.06754 ++ {0.0} {i.hn} {900.c} 176.47775 0.61115 1.24262 ++ {0.0} {i-1.c} {901.N} 111.01893 0.50368 0.99990 ++ {0.0} {i.n} 0.0 84.4558 1 {} 0 >>95 {899.H} 8.38090 0.03137 0.07350 ++ {0.0} {i.hn} {898.c} 176.89606 0.66900 1.26753 ++ {0.0} {i-1.c} {899.N} 109.39895 0.49124 0.97068 ++ {0.0} {i.n} 0.0 52.1270 1 {} 0 >>96 {784.H} 8.61362 0.03113 0.06612 ++ {0.0} {i.hn} {783.C} 174.95331 0.59108 1.21784 ++ {0.0} {i-1.c} {784.N} 110.99777 0.50013 0.99374 ++ {0.0} {i.n} 0.0 96.2438 1 {} 0 >>97 {840.H} 8.61085 0.03308 0.08500 ++ {0.0} {i.hn} {839.C} 177.63951 0.69604 1.25547 ++ {0.0} {i-1.c} {840.N} 107.92545 0.49075 0.94906 ++ {0.0} {i.n} 0.0 18.9641 1 {} 0 >>98 {841.H} 7.90672 0.03778 0.07958 ++ {0.0} {i.hn} {840.C} 174.81677 0.63256 1.26890 ++ {0.0} {i-1.c} {841.N} 108.00941 0.49926 0.97389 ++ {0.0} {i.n} 0.0 25.4008 1 {} 0 >>99 {850.H} 7.49779 0.03345 0.06875 ++ {0.0} {i.hn} {849.C} 174.50224 0.61830 1.26550 ++ {0.0} {i-1.c} {850.N} 107.96959 0.48843 0.96623 ++ {0.0} {i.n} 0.0 57.5390 1 {} 0 >>100 {860.H} 7.75613 0.04304 0.08922 ++ {0.0} {i.hn} {859.C} 173.75644 0.66378 1.13775 ++ {0.0} {i-1.c} {860.N} 107.11556 0.50412 0.92002 ++ {0.0} {i.n} 0.0 7.1619 1 {} 0 >>101 {832.H} 8.38213 0.03759 0.08361 ++ {0.0} {i.hn} {831.C} 174.39606 0.63117 1.15715 ++ {0.0} {i-1.c} {832.N} 103.02521 0.50679 0.95790 ++ {0.0} {i.n} 0.0 11.4078 1 {} 0 >>102 {805.H} 6.86143 0.03573 0.07552 ++ {0.0} {i.hn} {804.C} 175.38156 0.62103 1.21054 ++ {0.0} {i-1.c} {805.N} 99.78663 0.50330 0.96740 ++ {0.0} {i.n} 0.0 16.0910 1 {} 0 >>103 {898.H} 8.38846 0.02761 0.06070 ++ {0.0} {i.hn} {897.C} 174.64162 0.71540 1.35089 ++ {0.0} {i-1.c} {898.N} 122.96091 0.49603 0.98266 ++ {0.0} {i.n} 0.0 66.1541 1 {} 0 >>104 {814.H} 8.20341 0.03553 0.08086 ++ {0.0} {i.hn} {813.C} 178.90018 0.68222 1.26139 ++ {0.0} {i-1.c} {814.N} 122.54570 0.49735 0.96844 ++ {0.0} {i.n} 0.0 23.7256 1 {} 0 >>105 {902.H} 8.15783 0.02985 0.05822 ++ {0.0} {i.hn} {901.c} 173.82132 0.60785 1.26645 ++ {0.0} {i-1.c} {902.N} 120.01064 0.48983 0.97559 ++ {0.0} {i.n} 0.0 151.1316 1 {} 0 >>106 {801.H} 9.17285 0.04123 0.09739 ++ {0.0} {i.hn} {800.c} 175.18599 0.68601 1.15708 ++ {0.0} {i-1.c} {801.N} 119.01101 0.49518 0.92438 ++ {0.0} {i.n} 0.0 9.4065 1 {} 0 >>107 {882.H} 7.38115 0.03279 0.06596 ++ {0.0} {i.hn} {881.C} 176.12907 0.65050 1.13612 ++ {0.0} {i-1.c} {882.N} 112.61288 0.56444 1.04929 ++ {0.0} {i.n} 0.0 17.3603 0 {} 0 >>108 {} 7.53211 0.02476 0.04250 ++ {0.0} {} {} 180.48459 0.64648 1.16883 ++ {0.0} {} {} 112.19174 0.58971 1.44043 ++ {0.0} {} 0.0 7.8600 0 {} 0 >>109 {} 6.95385 0.02577 0.04715 ++ {0.0} {} {} 180.46642 0.65478 1.21869 ++ {0.0} {} {} 112.06744 0.59104 1.71841 ++ {0.0} {} 0.0 8.1190 0 {} 0 >>110 {} 6.66181 0.02940 0.05130 ++ {0.0} {} {} 179.85187 0.64762 1.14296 ++ {0.0} {} {} 107.99031 0.56341 1.09382 ++ {0.0} {} 0.0 5.7296 0 {} 0 >>111 {} 6.59446 0.02946 0.05129 ++ {0.0} {} {} 179.18501 0.65311 1.14321 ++ {0.0} {} {} 108.48268 0.52535 0.97058 ++ {0.0} {} 0.0 5.2598 0 {} 0 >>112 {} 7.47478 0.02762 0.04674 ++ {0.0} {} {} 179.00517 0.64481 1.09266 ++ {0.0} {} {} 110.28745 0.54280 0.99719 ++ {0.0} {} 0.0 4.9244 0 {} 0 >>113 {} 6.37928 0.03213 0.04263 ++ {0.0} {} {} 175.73177 0.63669 0.78518 ++ {0.0} {} {} 110.82578 0.55381 0.73911 ++ {0.0} {} 0.0 1.2054 0 {} 0 >>114 {} 7.25419 0.03055 0.04446 ++ {0.0} {} {} 179.92079 0.70260 1.04457 ++ {0.0} {} {} 111.01956 0.59466 0.97606 ++ {0.0} {} 0.0 2.2366 0 {} 0 >>115 {} 6.93193 0.02556 0.04795 ++ {0.0} {} {} 177.75606 0.64638 1.19272 ++ {0.0} {} {} 111.95167 0.55179 1.05666 ++ {0.0} {} 0.0 9.4332 0 {} 0 >>116 {} 7.32681 0.02711 0.04212 ++ {0.0} {} {} 178.71922 0.64402 0.99337 ++ {0.0} {} {} 111.99153 0.51188 0.87338 ++ {0.0} {} 0.0 2.7300 0 {} 0 >>117 {} 7.60667 0.02529 0.04473 ++ {0.0} {} {} 180.67694 0.63434 1.15367 ++ {0.0} {} {} 112.30793 0.50364 0.95942 ++ {0.0} {} 0.0 8.4394 0 {} 0 >>118 {} 7.71339 0.02724 0.04758 ++ {0.0} {} {} 179.97694 0.68236 1.23396 ++ {0.0} {} {} 112.46563 0.55749 1.04160 ++ {0.0} {} 0.0 6.0935 0 {} 0 >>119 {} 6.93193 0.02556 0.04264 ++ {0.0} {} {} 177.75606 0.64638 1.03084 ++ {0.0} {} {} 111.95167 0.55179 0.96040 ++ {0.0} {} 0.0 9.4332 0 {} 0 >>120 {} 7.74573 0.02679 0.02815 ++ {0.0} {} {} 178.12666 0.65967 0.68857 ++ {0.0} {} {} 112.85077 0.54002 0.57491 ++ {0.0} {} 0.0 2.6167 0 {} 0 >>121 {} 7.99261 0.04810 0.07175 ++ {0.0} {} {} 176.39833 0.66619 1.12004 ++ {0.0} {} {} 114.58028 0.59151 1.05817 ++ {0.0} {} 0.0 11.5962 0 {} 0 >>122 {821.HD22} 7.25724 0.02953 0.04207 ++ {0.0} {} {821.CG} 176.11397 0.65483 0.91112 ++ {0.0} {} {821.ND2} 115.44750 0.54214 0.82065 ++ {0.0} {} 0.0 5.0335 0 {} 0 >>123 {} 7.01070 0.02768 0.04204 ++ {0.0} {} {} 176.42763 0.65158 0.95701 ++ {0.0} {} {} 114.43369 0.56620 0.92098 ++ {0.0} {} 0.0 6.5552 0 {} 0 >>124 {793.H} 7.74656 0.03515 0.04531 ++ {0.0} {i.hn} {792.C} 177.30573 0.65177 0.82121 ++ {0.0} {i-1.c} {793.N} 119.05906 0.54832 0.75091 ++ {0.0} {i.n} 0.0 28.9219 0 {} 0 >>125 {827.H} 8.70821 0.03682 0.10646 ++ {0.0} {i.hn} {826.C} 179.16637 0.64386 1.34681 ++ {0.0} {i-1.c} {827.N} 123.05278 0.54837 1.07248 ++ {0.0} {i.n} 0.0 18.1338 0 {} 0 >>126 {865.H} 8.77047 0.05410 0.19440 ++ {0.0} {i.hn} {864.C} 176.82703 0.71600 1.68407 ++ {0.0} {i-1.c} {865.N} 123.02068 0.49390 0.94291 ++ {0.0} {i.n} 0.0 8.8228 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(N) 1 . 7000 Hz . . . . . . 27477 2 >> 2 . . C 13 C 1 . 3770 Hz . . . . . . 27477 2 >> 3 . . N 15 (H)N 1 . 1950 Hz . . . . . . 27477 2 >> >> stop_ >> >> loop_ >> _Spectral_peak_software.Software_ID >> _Spectral_peak_software.Software_label >> _Spectral_peak_software.Method_ID >> _Spectral_peak_software.Method_label >> _Spectral_peak_software.Entry_ID >> _Spectral_peak_software.Spectral_peak_list_ID >> >> 1 $NMRView . . 27477 2 >> >> stop_ >> >>save_ >> ; save_ save_hncaco _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $NMRView stop_ _Experiment_label '3D HN(CA)CO' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H(N) 2 C C 3 N (H)N stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_hncaco >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode hncaco >> _Spectral_peak_list.Entry_ID 27477 >> _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 13 >> _Spectral_peak_list.Experiment_name '3D HN(CA)CO' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>label dataset sw sf >>HN C13 N15 >>Itch-Clobe_hncaco.nv >>3061.7199707 3770.10009766 1949.98303223 >>599.293029785 150.699996948 60.733001709 >>HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 >>0 {903.H} 8.12950 0.02917 0.05282 ++ {0.0} {i.hn} {903.C} 181.16055 0.57003 1.05236 ++ {0.0} {i.c} {903.N} 127.44682 0.49923 0.95676 ++ {0.0} {i.n} 0.0 13.8410 1 {} 0 >>1 {857.H} 9.43638 0.03992 0.05097 ++ {0.0} {i.hn} {857.C} 174.64610 0.65166 0.84787 ++ {0.0} {i.c} {857.N} 128.53401 0.50464 0.69813 ++ {0.0} {i.n} 0.0 1.8749 1 {} 0 >>2 {903.H} 8.13161 0.02682 0.04862 ++ {0.0} {i.hn} {902.C} 175.15048 0.59598 1.04349 ++ {0.0} {i-1.c} {903.N} 127.41598 0.47973 0.84265 ++ {0.0} {i.n} 0.0 4.7477 1 {} 0 >>3 {790.H} 8.76327 0.02756 0.03734 ++ {0.0} {i.hn} {790.C} 179.12091 0.67548 0.81127 ++ {0.0} {i.c} {790.N} 126.95852 0.48651 0.62693 ++ {0.0} {i.n} 0.0 1.6251 1 {} 0 >>4 {853.H} 8.51896 0.02663 0.03896 ++ {0.0} {i.hn} {853.C} 176.04005 0.65163 0.92776 ++ {0.0} {i.c} {853.N} 127.00516 0.48102 0.72215 ++ {0.0} {i.n} 0.0 2.3180 1 {} 0 >>5 {837.H} 8.28885 0.03271 0.05374 ++ {0.0} {i.hn} {837.C} 175.09984 0.66281 1.10481 ++ {0.0} {i.c} {837.N} 125.50327 0.48454 0.84090 ++ {0.0} {i.n} 0.0 4.3698 1 {} 0 >>6 {843.H} 9.35929 0.02992 0.04179 ++ {0.0} {i.hn} {843.C} 178.77255 0.66023 0.95019 ++ {0.0} {i.c} {843.N} 123.65488 0.50028 0.76241 ++ {0.0} {i.n} 0.0 2.4284 1 {} 0 >>7 {846.H} 9.03366 0.03499 0.04574 ++ {0.0} {i.hn} {846.c} 177.34608 0.77460 1.01429 ++ {0.0} {i.c} {846.N} 123.55804 0.47351 0.70202 ++ {0.0} {i.n} 0.0 2.2343 1 {} 0 >>8 {880.H} 8.29548 0.02929 0.04218 ++ {0.0} {i.hn} {880.c} 176.15846 0.66723 0.92519 ++ {0.0} {i.c} {880.N} 123.98853 0.46838 0.71259 ++ {0.0} {i.n} 0.0 2.4153 1 {} 0 >>9 {788.H} 8.40338 0.02450 0.03488 ++ {0.0} {i.hn} {788.C} 175.13802 0.63904 0.83428 ++ {0.0} {i.c} {788.N} 124.18850 0.62037 0.94843 ++ {0.0} {i.n} 0.0 2.4534 1 {} 0 >>10 {829.H} 8.78495 0.02919 0.04297 ++ {0.0} {i.hn} {829.C} 178.60249 0.57868 0.80372 ++ {0.0} {i-1,i.c} {829.N} 123.06736 0.46914 0.72984 ++ {0.0} {i.n} 0.0 2.6018 1 {} 0 >>11 {839.H} 8.68860 0.03132 0.06651 ++ {0.0} {i.hn} {839.C} 177.63139 0.73384 1.24761 ++ {0.0} {i.c} {839.N} 123.04977 0.47786 0.85610 ++ {0.0} {i.n} 0.0 5.5450 1 {} 0 >>12 {814.H} 8.20535 0.03411 0.04636 ++ {0.0} {i.hn} {814.C} 177.51698 0.61072 0.86139 ++ {0.0} {i-1,i.c} {814.N} 122.54699 0.50643 0.79982 ++ {0.0} {i.n} 0.0 2.7480 1 {} 0 >>13 {792.H} 7.87149 0.03341 0.04333 ++ {0.0} {i.hn} {792.C} 177.35139 0.49785 0.62117 ++ {0.0} {i.c} {792.N} 122.07059 0.51424 0.66350 ++ {0.0} {i.n} 0.0 1.6288 1 {} 0 >>14 {830.H} 8.82905 0.03798 0.05387 ++ {0.0} {i.hn} {830.C} 176.44802 0.55270 0.79194 ++ {0.0} {i.c} {830.N} 122.50072 0.46759 0.73399 ++ {0.0} {i.n} 0.0 2.6868 1 {} 0 >>15 {787.H} 8.38298 0.02601 0.04834 ++ {0.0} {i.hn} {787.C} 176.33333 0.76177 1.41699 ++ {0.0} {i.c} {787.N} 122.96251 0.51046 0.93495 ++ {0.0} {i.n} 0.0 6.8643 1 {} 0 >>16 {812.H} 8.46789 0.04515 0.05977 ++ {0.0} {i.hn} {812.C} 176.27711 0.63849 0.83901 ++ {0.0} {i-1,i.c} {812.N} 122.50071 0.46687 0.69658 ++ {0.0} {i.n} 0.0 2.2758 1 {} 0 >>17 {799.H} 8.33023 0.02767 0.04342 ++ {0.0} {i.hn} {799.c} 176.08324 0.60171 0.89799 ++ {0.0} {i.c} {799.N} 121.53654 0.47891 0.78638 ++ {0.0} {i.n} 0.0 3.2294 1 {} 0 >>18 {883.H} 7.75232 0.03033 0.03914 ++ {0.0} {i.hn} {883.C} 175.85730 0.42700 0.58191 ++ {0.0} {i.c} {883.N} 122.03490 0.45167 0.63266 ++ {0.0} {i.n} 0.0 1.9290 1 {} 0 >>19 {797.H} 6.86025 0.03183 0.05183 ++ {0.0} {i.hn} {797.C} 176.69769 0.62257 1.00240 ++ {0.0} {i-1,i.c} {797.N} 121.53462 0.49023 0.86659 ++ {0.0} {i.n} 0.0 4.9768 1 {} 0 >>20 {787.H} 8.38522 0.02439 0.04172 ++ {0.0} {i.hn} {786.C} 175.41718 0.58146 0.83065 ++ {0.0} {i-1,i.c} {787.N} 122.95428 0.47102 0.78025 ++ {0.0} {i.n} 0.0 3.3656 1 {} 0 >>21 {786.H} 8.42655 0.03232 0.05286 ++ {0.0} {i.hn} {789.C} 175.45990 0.76377 1.27026 ++ {0.0} {i.c} {786.N} 122.17809 0.52399 0.96465 ++ {0.0} {i.n} 0.0 7.2690 1 {} 0 >>22 {854.H} 9.40190 0.03249 0.03935 ++ {0.0} {i.hn} {854.C} 173.82106 0.57974 0.69777 ++ {0.0} {i.c} {854.N} 123.01527 0.46531 0.59178 ++ {0.0} {i.n} 0.0 1.5875 1 {} 0 >>23 {855.H} 8.48525 0.03561 0.04429 ++ {0.0} {i.hn} {855.C} 172.37482 0.60654 0.74834 ++ {0.0} {i.c} {855.N} 121.54447 0.43864 0.60509 ++ {0.0} {i.n} 0.0 1.8630 1 {} 0 >>24 {828.H} 8.69906 0.02917 0.04412 ++ {0.0} {i.hn} {828.C} 180.55424 0.62019 0.88395 ++ {0.0} {i-1,i.c} {828.N} 121.01857 0.52411 0.82998 ++ {0.0} {i.n} 0.0 2.7763 1 {} 0 >>25 {822.H} 8.39723 0.03089 0.05203 ++ {0.0} {i.hn} {821.C} 177.16377 0.59089 0.92469 ++ {0.0} {i-1,i.c} {822.N} 119.54633 0.49270 0.85025 ++ {0.0} {i.n} 0.0 4.2142 1 {} 0 >>26 {823.H} 8.22385 0.03148 0.04248 ++ {0.0} {i.hn} {823.C} 179.06764 0.77315 0.96595 ++ {0.0} {i.c} {823.N} 120.21571 0.48081 0.68688 ++ {0.0} {i.n} 0.0 2.0232 1 {} 0 >>27 {890.H} 8.30052 0.02980 0.04869 ++ {0.0} {i.hn} {890.C} 178.93666 0.65767 0.96348 ++ {0.0} {i.c} {890.N} 119.45602 0.49459 0.79327 ++ {0.0} {i.n} 0.0 2.9186 1 {} 0 >>28 {826.H} 7.98207 0.03217 0.05060 ++ {0.0} {i.hn} {826.C} 179.12904 0.71907 1.10172 ++ {0.0} {i-1,i.c} {826.N} 120.01024 0.46497 0.80093 ++ {0.0} {i.n} 0.0 4.1665 1 {} 0 >>29 {893.H} 7.81320 0.02916 0.04753 ++ {0.0} {i.hn} {893.c} 179.64565 0.62539 0.99751 ++ {0.0} {i.c} {893.N} 120.02573 0.45408 0.76500 ++ {0.0} {i.n} 0.0 3.6667 1 {} 0 >>30 {824.H} 8.70157 0.03844 0.05415 ++ {0.0} {i.hn} {824.C} 178.41063 0.58545 0.87203 ++ {0.0} {i-1,i.c} {824.N} 120.03260 0.47395 0.74897 ++ {0.0} {i.n} 0.0 2.7543 1 {} 0 >>31 {811.H} 8.65068 0.02972 0.05243 ++ {0.0} {i.hn} {811.C} 177.18727 0.59144 0.87431 ++ {0.0} {i.c} {811.N} 119.48426 0.47908 0.76828 ++ {0.0} {i.n} 0.0 2.9168 1 {} 0 >>32 {895.H} 7.68855 0.03292 0.05326 ++ {0.0} {i.hn} {895.C} 177.37888 0.70037 0.94379 ++ {0.0} {i.c} {895.N} 120.96404 0.55198 0.87628 ++ {0.0} {i.n} 0.0 2.8026 1 {} 0 >>33 {793.H} 7.73643 0.03505 0.04242 ++ {0.0} {i.hn} {793.C} 177.47313 0.77528 0.96144 ++ {0.0} {i.c} {793.N} 119.53191 0.56024 0.78415 ++ {0.0} {i.n} 0.0 1.9256 1 {} 0 >>34 {785.H} 8.23760 0.02874 0.05378 ++ {0.0} {i.hn} {785.C} 175.89268 0.60363 1.14430 ++ {0.0} {i.c} {785.N} 120.01591 0.50280 0.97545 ++ {0.0} {i.n} 0.0 19.2823 1 {} 0 >>35 {900.H} 8.11528 0.02650 0.05303 ++ {0.0} {i.hn} {900.C} 176.49265 0.62858 1.12588 ++ {0.0} {i.c} {900.N} 120.03001 0.49511 0.94438 ++ {0.0} {i.n} 0.0 12.4878 1 {} 0 >>36 {885.H} 7.59739 0.03312 0.04862 ++ {0.0} {i.hn} {885.C} 176.13623 0.62091 0.81571 ++ {0.0} {i.c} {885.N} 119.98495 0.52283 0.75264 ++ {0.0} {i.n} 0.0 2.0627 1 {} 0 >>37 {806.H} 7.75473 0.03001 0.05076 ++ {0.0} {i.hn} {806.C} 175.92776 0.66658 1.03292 ++ {0.0} {i.c} {806.N} 120.02864 0.48642 0.85607 ++ {0.0} {i.n} 0.0 4.8161 1 {} 0 >>38 {845.H} 6.68413 0.03325 0.05259 ++ {0.0} {i.hn} {845.c} 176.67764 0.60570 0.96979 ++ {0.0} {i-1,i.c} {845.N} 120.02998 0.50216 0.85658 ++ {0.0} {i.n} 0.0 3.9294 1 {} 0 >>39 {902.H} 8.16019 0.02635 0.05353 ++ {0.0} {i.hn} {902.c} 175.15688 0.59601 1.13599 ++ {0.0} {i.c} {902.N} 120.01297 0.49883 0.96329 ++ {0.0} {i.n} 0.0 16.7729 1 {} 0 >>40 {856.H} 8.26511 0.03907 0.04307 ++ {0.0} {i.hn} {856.C} 174.64958 0.61417 0.66408 ++ {0.0} {i.c} {856.N} 119.54578 0.49978 0.56289 ++ {0.0} {i.n} 0.0 1.3231 1 {} 0 >>41 {900.H} 8.11538 0.02406 0.03985 ++ {0.0} {i.hn} {899.C} 174.17303 0.58795 0.94925 ++ {0.0} {i-1.c} {900.N} 120.03090 0.48087 0.83211 ++ {0.0} {i.n} 0.0 4.2880 1 {} 0 >>42 {836.H} 7.75147 0.03201 0.05550 ++ {0.0} {i.hn} {836.C} 175.37729 0.64969 0.97133 ++ {0.0} {i-1,i.c} {836.N} 120.95171 0.46751 0.82806 ++ {0.0} {i.n} 0.0 5.0525 1 {} 0 >>43 {798.H} 8.88104 0.02917 0.03370 ++ {0.0} {i.hn} {798.c} 173.72989 0.59812 0.67015 ++ {0.0} {i.c} {798.N} 120.89380 0.44351 0.52641 ++ {0.0} {i.n} 0.0 1.4218 1 {} 0 >>44 {785.H} 8.23958 0.02462 0.04393 ++ {0.0} {i.hn} {784.C} 174.01932 0.57693 1.02292 ++ {0.0} {i-1.c} {785.N} 120.01602 0.50793 0.94727 ++ {0.0} {i.n} 0.0 8.5594 1 {} 0 >>45 {902.H} 8.16157 0.02606 0.04562 ++ {0.0} {i.hn} {901.C} 173.85451 0.63973 1.02532 ++ {0.0} {i-1.c} {902.N} 120.01873 0.50264 0.93429 ++ {0.0} {i.n} 0.0 8.1866 1 {} 0 >>46 {896.H} 7.76024 0.03356 0.04139 ++ {0.0} {i.hn} {895.C} 177.48219 0.63828 0.77163 ++ {0.0} {i-1,i.c} {896.N} 119.23787 0.47651 0.62003 ++ {0.0} {i.n} 0.0 1.6543 1 {} 0 >>47 {891.H} 8.36647 0.03502 0.05459 ++ {0.0} {i.hn} {891.C} 179.15860 0.58165 0.81471 ++ {0.0} {i.c} {891.N} 118.12517 0.50268 0.77630 ++ {0.0} {i.n} 0.0 2.5370 1 {} 0 >>48 {813.H} 8.09681 0.03858 0.05190 ++ {0.0} {i.hn} {813.C} 178.91409 0.55736 0.78577 ++ {0.0} {i-1,i.c} {813.N} 117.46294 0.46373 0.70850 ++ {0.0} {i.n} 0.0 2.4483 1 {} 0 >>49 {889.H} 7.89063 0.03745 0.05071 ++ {0.0} {i.hn} {889.C} 179.19586 0.57684 0.85819 ++ {0.0} {i.c} {889.N} 117.95872 0.51362 0.81516 ++ {0.0} {i.n} 0.0 2.7996 1 {} 0 >>50 {842.H} 9.44237 0.02550 0.03041 ++ {0.0} {i.hn} {842.C} 178.55898 0.60002 0.70736 ++ {0.0} {i.c} {842.N} 118.97530 0.46416 0.57959 ++ {0.0} {i.n} 0.0 1.5386 1 {} 0 >>51 {791.H} 8.34641 0.03528 0.05183 ++ {0.0} {i.hn} {791.C} 177.40819 0.56004 0.81096 ++ {0.0} {i.c} {791.N} 117.99535 0.44971 0.74430 ++ {0.0} {i.n} 0.0 3.3512 1 {} 0 >>52 {825.H} 8.30246 0.02705 0.04623 ++ {0.0} {i.hn} {825.C} 178.63445 0.67422 1.07924 ++ {0.0} {i.c} {825.N} 118.00938 0.48321 0.85025 ++ {0.0} {i.n} 0.0 4.8087 1 {} 0 >>53 {816.H} 8.03288 0.03461 0.04917 ++ {0.0} {i.hn} {815.C} 176.65077 0.63481 0.86267 ++ {0.0} {i-1,i.c} {816.N} 117.94433 0.53663 0.78752 ++ {0.0} {i.n} 0.0 2.1711 1 {} 0 >>54 {818.H} 7.82748 0.03278 0.05176 ++ {0.0} {i.hn} {818.C} 177.83400 0.81512 1.19833 ++ {0.0} {i.c} {818.N} 118.41566 0.47008 0.77646 ++ {0.0} {i.n} 0.0 3.3198 1 {} 0 >>55 {889.H} 7.88803 0.03044 0.04324 ++ {0.0} {i.hn} {888.C} 179.72849 0.62299 0.86553 ++ {0.0} {i-1.c} {889.N} 118.02756 0.49418 0.75390 ++ {0.0} {i.n} 0.0 2.4367 1 {} 0 >>56 {817.H} 7.82054 0.02924 0.05196 ++ {0.0} {i.hn} {817.C} 177.32059 0.59975 0.94777 ++ {0.0} {i.c} {817.N} 117.52579 0.50322 0.88692 ++ {0.0} {i.n} 0.0 4.8673 1 {} 0 >>57 {892.H} 7.68176 0.03529 0.05209 ++ {0.0} {i.hn} {892.C} 177.81326 0.59865 0.92490 ++ {0.0} {i.c} {892.N} 118.02342 0.47092 0.80290 ++ {0.0} {i.n} 0.0 3.9182 1 {} 0 >>58 {887.H} 8.40921 0.03228 0.04949 ++ {0.0} {i.hn} {887.C} 176.90274 0.65308 0.97572 ++ {0.0} {i.c} {887.N} 119.05589 0.52772 0.88297 ++ {0.0} {i.n} 0.0 3.5372 1 {} 0 >>59 {896.H} 7.76317 0.02975 0.05106 ++ {0.0} {i.hn} {896.C} 176.95201 0.64959 0.96619 ++ {0.0} {i-1,i.c} {896.N} 119.03736 0.49531 0.86179 ++ {0.0} {i.n} 0.0 4.4450 1 {} 0 >>60 {849.H} 8.83733 0.02758 0.04275 ++ {0.0} {i.hn} {849.C} 174.53435 0.61580 0.92574 ++ {0.0} {i.c} {849.N} 117.96849 0.50181 0.79834 ++ {0.0} {i.n} 0.0 2.8259 1 {} 0 >>61 {871.H} 8.23298 0.02977 0.05179 ++ {0.0} {i.hn} {871.C} 174.41756 0.58962 0.97620 ++ {0.0} {i.c} {871.N} 118.00458 0.49388 0.86846 ++ {0.0} {i.n} 0.0 4.7856 1 {} 0 >>62 {888.H} 7.64029 0.03490 0.05366 ++ {0.0} {i.hn} {888.C} 179.79694 0.61200 0.95226 ++ {0.0} {i.c} {888.N} 116.99110 0.46996 0.79941 ++ {0.0} {i.n} 0.0 3.8665 1 {} 0 >>63 {884.H} 8.38314 0.02830 0.04466 ++ {0.0} {i.hn} {884.c} 178.69456 0.66631 0.96775 ++ {0.0} {i.c} {884.N} 115.50441 0.52734 0.86781 ++ {0.0} {i.n} 0.0 3.2623 1 {} 0 >>64 {809.H} 6.42054 0.02932 0.04333 ++ {0.0} {i.hn} {809.C} 177.23001 0.64199 0.86776 ++ {0.0} {i.c} {809.N} 116.51287 0.49782 0.76663 ++ {0.0} {i.n} 0.0 2.5130 1 {} 0 >>65 {881.H} 9.14283 0.03872 0.05209 ++ {0.0} {i.hn} {881.C} 176.19127 0.60035 0.78657 ++ {0.0} {i.c} {881.N} 116.01197 0.46815 0.69647 ++ {0.0} {i.n} 0.0 2.2567 1 {} 0 >>66 {821.H} 8.80666 0.03385 0.04222 ++ {0.0} {i.hn} {821.C} 176.98445 0.77655 1.03117 ++ {0.0} {i.c} {821.N} 116.12879 0.52513 0.72897 ++ {0.0} {i.n} 0.0 1.8895 1 {} 0 >>67 {820.H} 7.44413 0.02639 0.03889 ++ {0.0} {i.hn} {820.C} 176.71181 0.61872 0.87640 ++ {0.0} {i.c} {820.N} 115.53641 0.49960 0.76800 ++ {0.0} {i.n} 0.0 2.4981 1 {} 0 >>68 {848.H} 8.58000 0.02859 0.04605 ++ {0.0} {i.hn} {848.C} 175.36285 0.68955 1.00256 ++ {0.0} {i.c} {848.N} 116.02031 0.50177 0.80325 ++ {0.0} {i.n} 0.0 2.8961 1 {} 0 >>69 {868.H} 8.59685 0.03895 0.06245 ++ {0.0} {i.hn} {868.C} 173.51897 0.62521 0.94888 ++ {0.0} {i.c} {868.N} 115.44374 0.49430 0.82003 ++ {0.0} {i.n} 0.0 3.3899 1 {} 0 >>70 {835.H} 8.17353 0.02959 0.03966 ++ {0.0} {i.hn} {835.C} 172.96880 0.67646 0.85629 ++ {0.0} {i.c} {835.N} 116.58486 0.58269 0.84185 ++ {0.0} {i.n} 0.0 2.0820 1 {} 0 >>71 {872.H} 7.30540 0.03872 0.04954 ++ {0.0} {i.hn} {872.C} 173.22745 0.60004 0.75829 ++ {0.0} {i-1,i.c} {872.N} 115.52929 0.49842 0.70370 ++ {0.0} {i.n} 0.0 1.9655 1 {} 0 >>72 {835.H} 8.17181 0.02890 0.03370 ++ {0.0} {i.hn} {834.C} 170.77234 0.65826 0.75883 ++ {0.0} {i-1.c} {835.N} 116.58123 0.41082 0.50152 ++ {0.0} {i.n} 0.0 1.4836 1 {} 0 >>73 {897.H} 7.78666 0.02753 0.03985 ++ {0.0} {i.hn} {896.C} 176.89522 0.64218 0.85065 ++ {0.0} {i-1.c} {897.N} 114.01965 0.52408 0.77620 ++ {0.0} {i.n} 0.0 2.2277 1 {} 0 >>74 {831.H} 8.01288 0.03987 0.04576 ++ {0.0} {i.hn} {831.C} 174.40288 0.61501 0.74103 ++ {0.0} {i-1,i.c} {831.N} 114.65799 0.57822 0.74080 ++ {0.0} {i.n} 0.0 1.6082 1 {} 0 >>75 {897.H} 7.78867 0.03301 0.05549 ++ {0.0} {i.hn} {897.C} 174.74486 0.59895 1.00349 ++ {0.0} {i.c} {897.N} 114.01421 0.49058 0.89923 ++ {0.0} {i.n} 0.0 6.9225 1 {} 0 >>76 {819.H} 7.25055 0.03019 0.05252 ++ {0.0} {i.hn} {819.c} 174.09854 0.62856 1.00796 ++ {0.0} {i-1,i.c} {819.N} 113.48511 0.50756 0.87930 ++ {0.0} {i.n} 0.0 4.3202 1 {} 0 >>77 {844.H} 7.14183 0.02616 0.03083 ++ {0.0} {i.hn} {844.C} 175.13089 0.72074 0.83757 ++ {0.0} {i.c} {844.N} 114.87441 0.45174 0.55630 ++ {0.0} {i.n} 0.0 1.5042 1 {} 0 >>78 {802.H} 7.44948 0.02913 0.05425 ++ {0.0} {i.hn} {802.C} 173.92152 0.59325 0.96189 ++ {0.0} {i-1,i.c} {802.N} 114.48444 0.46180 0.82428 ++ {0.0} {i.n} 0.0 5.3752 1 {} 0 >>79 {874.H} 7.09311 0.03254 0.04777 ++ {0.0} {i.hn} {874.C} 173.98930 0.59978 0.86240 ++ {0.0} {i.c} {874.N} 114.48620 0.46544 0.72861 ++ {0.0} {i.n} 0.0 2.6600 1 {} 0 >>80 {834.H} 8.06228 0.03330 0.04865 ++ {0.0} {i.hn} {834.C} 170.74799 0.60797 0.86681 ++ {0.0} {i.c} {834.N} 114.90344 0.47986 0.75571 ++ {0.0} {i.n} 0.0 2.7192 1 {} 0 >>81 {808.H} 7.65777 0.03070 0.04577 ++ {0.0} {i.hn} {807.C} 176.51523 0.73312 1.06718 ++ {0.0} {i-1,i.c} {808.N} 111.48149 0.54155 0.90009 ++ {0.0} {i.n} 0.0 3.4209 1 {} 0 >>82 {833.H} 8.55467 0.02974 0.04458 ++ {0.0} {i.hn} {833.c} 173.27512 0.56817 0.81087 ++ {0.0} {i-1,i.c} {833.N} 111.97670 0.49973 0.78010 ++ {0.0} {i.n} 0.0 2.6336 1 {} 0 >>83 {901.H} 8.45421 0.03187 0.05185 ++ {0.0} {i.hn} {900.C} 176.51874 0.53742 0.85404 ++ {0.0} {i-1.c} {901.N} 111.04314 0.46064 0.77821 ++ {0.0} {i.n} 0.0 3.7219 1 {} 0 >>84 {899.H} 8.38822 0.03302 0.04940 ++ {0.0} {i.hn} {898.C} 176.93207 0.62196 0.87227 ++ {0.0} {i-1.c} {899.N} 109.40022 0.53174 0.82322 ++ {0.0} {i.n} 0.0 2.5585 1 {} 0 >>85 {894.H} 7.73611 0.04081 0.04917 ++ {0.0} {i.hn} {894.C} 176.88957 0.62026 0.75441 ++ {0.0} {i.c} {894.N} 109.94102 0.56112 0.75187 ++ {0.0} {i.n} 0.0 1.7514 1 {} 0 >>86 {784.H} 8.61599 0.02622 0.04257 ++ {0.0} {i.hn} {783.C} 175.01369 0.59033 0.91331 ++ {0.0} {i-1,i.c} {784.N} 111.01061 0.55653 0.90185 ++ {0.0} {i.n} 0.0 3.0461 1 {} 0 >>87 {899.H} 8.38534 0.03093 0.05466 ++ {0.0} {i.hn} {899.C} 174.15602 0.61525 1.08555 ++ {0.0} {i.c} {899.N} 109.42992 0.49690 0.92085 ++ {0.0} {i.n} 0.0 7.8755 1 {} 0 >>88 {784.H} 8.61413 0.03322 0.05711 ++ {0.0} {i.hn} {784.c} 174.00842 0.60994 1.10320 ++ {0.0} {i-1,i.c} {784.N} 111.00056 0.50023 0.95480 ++ {0.0} {i.n} 0.0 12.6658 1 {} 0 >>89 {901.H} 8.45400 0.03087 0.05651 ++ {0.0} {i.hn} {901.C} 173.83678 0.61191 1.10847 ++ {0.0} {i.c} {901.N} 111.03249 0.50864 0.96216 ++ {0.0} {i.n} 0.0 10.6672 1 {} 0 >>90 {840.H} 8.61045 0.03745 0.04449 ++ {0.0} {i.hn} {840.C} 174.85002 0.57201 0.71135 ++ {0.0} {i.c} {840.N} 107.88040 0.51621 0.70677 ++ {0.0} {i.n} 0.0 1.8325 1 {} 0 >>91 {841.H} 7.90875 0.03464 0.05029 ++ {0.0} {i.hn} {841.C} 174.28595 0.64377 0.94242 ++ {0.0} {i-1,i.c} {841.N} 108.00718 0.50854 0.81814 ++ {0.0} {i.n} 0.0 2.9550 1 {} 0 >>92 {850.H} 7.50063 0.02757 0.04981 ++ {0.0} {i.hn} {850.C} 170.67723 0.62604 1.03199 ++ {0.0} {i-1,i.c} {850.N} 107.97289 0.48738 0.89219 ++ {0.0} {i.n} 0.0 6.8231 1 {} 0 >>93 {832.H} 8.38563 0.04068 0.04620 ++ {0.0} {i.hn} {832.C} 177.05215 0.63583 0.74375 ++ {0.0} {i-1,i.c} {832.N} 103.02943 0.49409 0.60130 ++ {0.0} {i.n} 0.0 1.4764 1 {} 0 >>94 {805.H} 6.86577 0.03681 0.05072 ++ {0.0} {i.hn} {805.C} 175.49997 0.61515 0.87446 ++ {0.0} {i.c} {805.N} 99.80114 0.50594 0.78754 ++ {0.0} {i.n} 0.0 2.6071 1 {} 0 >>95 {876.H} 9.36038 0.02080 0.02972 ++ {0.0} {i.hn} {875.c} 173.13301 0.23831 0.34044 ++ {0.0} {i-1.c} {876.N} 130.03989 0.45271 0.31054 ++ {0.0} {i.n} 0.0 0.5630 1 {} 0 >>96 {876.H} 9.36330 0.02743 0.02823 ++ {0.0} {i.hn} {876.C} 174.00941 0.52257 0.54135 ++ {0.0} {i.c} {876.N} 130.07124 0.42761 0.44593 ++ {0.0} {i.n} 0.0 0.7730 1 {} 0 >>97 {875.H} 9.12009 0.02918 0.03191 ++ {0.0} {i.hn} {875.c} 173.13223 0.57797 0.64746 ++ {0.0} {i.c} {875.N} 129.54216 0.49827 0.55770 ++ {0.0} {i.n} 0.0 0.8401 1 {} 0 >>98 {875.H} 9.11069 0.01468 0.02097 ++ {0.0} {i.hn} {874.C} 173.96736 0.22409 0.32014 ++ {0.0} {i-1.c} {875.N} 129.43419 0.56617 0.33403 ++ {0.0} {i.n} 0.0 0.5247 1 {} 0 >>99 {789.H} 9.21774 0.03247 0.03859 ++ {0.0} {i.hn} {788.C} 175.26855 0.48080 0.56317 ++ {0.0} {i-1,i.c} {789.N} 129.03506 0.50699 0.65182 ++ {0.0} {i.n} 0.0 1.0357 1 {} 0 >>100 {789.H} 9.21090 0.04304 0.05083 ++ {0.0} {i.hn} {789.C} 176.40671 0.54780 0.64562 ++ {0.0} {i-1,i.c} {789.N} 129.03412 0.43597 0.55938 ++ {0.0} {i.n} 0.0 1.0320 1 {} 0 >>101 {877.H} 9.01732 0.01526 0.02180 ++ {0.0} {i.hn} {877.C} 174.06140 0.34019 0.48598 ++ {0.0} {i.c} {877.N} 127.07077 0.42827 0.40032 ++ {0.0} {i.n} 0.0 0.5556 1 {} 0 >>102 {790.H} 8.76178 0.03187 0.04388 ++ {0.0} {i.hn} {789.C} 176.36574 0.63772 0.83091 ++ {0.0} {i-1.c} {790.N} 126.97754 0.47929 0.69693 ++ {0.0} {i.n} 0.0 1.0842 1 {} 0 >>103 {853.H} 8.52827 0.03314 0.03723 ++ {0.0} {i.hn} {852.C} 173.20374 0.56938 0.62425 ++ {0.0} {i-1.c} {853.N} 126.94772 0.38905 0.44671 ++ {0.0} {i.n} 0.0 0.6949 1 {} 0 >>104 {858.H} 7.21888 0.03380 0.03904 ++ {0.0} {i.hn} {858.C} 175.02063 0.59171 0.73142 ++ {0.0} {i.c} {858.N} 126.98298 0.69693 0.82038 ++ {0.0} {i.n} 0.0 0.7193 1 {} 0 >>105 {807.H} 9.10081 0.03199 0.04211 ++ {0.0} {i.hn} {807.C} 176.41583 0.76227 1.06725 ++ {0.0} {i.c} {807.N} 126.41387 0.44877 0.66611 ++ {0.0} {i.n} 0.0 1.1478 1 {} 0 >>106 {852.H} 8.43287 0.02084 0.03136 ++ {0.0} {i.hn} {851.C} 176.83664 0.50575 0.74777 ++ {0.0} {i-1.c} {852.N} 125.44756 0.46237 0.70134 ++ {0.0} {i.n} 0.0 1.2251 1 {} 0 >>107 {852.H} 8.43698 0.03008 0.03786 ++ {0.0} {i.hn} {852.C} 173.04324 0.70658 0.93972 ++ {0.0} {i.c} {852.N} 125.46668 0.59930 0.83676 ++ {0.0} {i.n} 0.0 0.9803 1 {} 0 >>108 {880.H} 8.29543 0.03508 0.03673 ++ {0.0} {i.hn} {879.C} 175.21570 0.52754 0.55175 ++ {0.0} {i-1.c} {880.N} 123.97685 0.56037 0.60521 ++ {0.0} {i.n} 0.0 0.6434 1 {} 0 >>109 {788.H} 8.40160 0.02807 0.04277 ++ {0.0} {i.hn} {787.C} 176.26961 0.56072 1.02610 ++ {0.0} {i-1.c} {788.N} 124.15063 0.40775 0.66359 ++ {0.0} {i.n} 0.0 1.5886 1 {} 0 >>110 {846.H} 9.02959 0.02992 0.04844 ++ {0.0} {i.hn} {845.c} 176.65105 0.66023 1.11930 ++ {0.0} {i-1.c} {846.N} 123.65488 0.50028 0.87863 ++ {0.0} {i.n} 0.0 2.4284 1 {} 0 >>111 {800.H} 9.13150 0.03088 0.04224 ++ {0.0} {i.hn} {800.C} 175.20029 0.60198 0.79664 ++ {0.0} {i.c} {800.N} 122.99401 0.42872 0.66663 ++ {0.0} {i.n} 0.0 1.3299 1 {} 0 >>112 {800.H} 9.12557 0.02720 0.03480 ++ {0.0} {i.hn} {799.C} 176.10962 0.58542 0.78142 ++ {0.0} {i-1.c} {800.N} 122.93957 0.49159 0.73676 ++ {0.0} {i.n} 0.0 1.1808 1 {} 0 >>113 {854.H} 9.40354 0.04163 0.04635 ++ {0.0} {i.hn} {853.C} 176.03273 0.54707 0.60277 ++ {0.0} {i-1.c} {854.N} 122.98033 0.42043 0.49251 ++ {0.0} {i.n} 0.0 0.7144 1 {} 0 >>114 {898.H} 8.38812 0.02313 0.02921 ++ {0.0} {i.hn} {897.C} 174.76601 0.53867 0.69376 ++ {0.0} {i-1,i.c} {898.N} 123.01269 0.69505 0.95598 ++ {0.0} {i.n} 0.0 0.9476 1 {} 0 >>115 {898.H} 8.39312 0.02313 0.02921 ++ {0.0} {i.hn} {898.c} 176.90829 0.53867 0.69376 ++ {0.0} {i-1,i.c} {898.N} 123.01269 0.69505 0.95598 ++ {0.0} {i.n} 0.0 0.9476 1 {} 0 >>116 {815.H} 8.78950 0.02313 0.02921 ++ {0.0} {i.hn} {814.C} 177.5013 0.53867 0.69376 ++ {0.0} {i-1,i.c} {815.N} 123.01269 0.69505 0.95598 ++ {0.0} {i.n} 0.0 0.9476 -1 {} 0 >>117 {815.H} 8.74374 0.03520 0.04812 ++ {0.0} {i.hn} {815.C} 176.47656 0.67687 0.86154 ++ {0.0} {i.c} {815.N} 122.86388 0.45087 0.68608 ++ {0.0} {i.n} 0.0 1.2375 1 {} 0 >>118 {829.H} 8.78233 0.02313 0.02921 ++ {0.0} {i.hn} {828.c} 180.55933 0.53867 0.69376 ++ {0.0} {i-1.c} {829.N} 123.01269 0.69505 0.95598 ++ {0.0} {i.n} 0.0 0.9476 1 {} 0 >>119 {830.H} 8.82872 0.03432 0.04337 ++ {0.0} {i.hn} {829.C} 178.70576 0.36717 0.47425 ++ {0.0} {i-1.c} {830.N} 122.50739 0.39535 0.54894 ++ {0.0} {i.n} 0.0 0.9679 1 {} 0 >>120 {814.H} 8.20524 0.03178 0.03940 ++ {0.0} {i.hn} {813.C} 178.97586 0.65206 0.78296 ++ {0.0} {i-1,i.c} {814.N} 122.56515 0.40564 0.55615 ++ {0.0} {i.n} 0.0 0.9410 1 {} 0 >>121 {812.H} 8.47041 0.02545 0.03217 ++ {0.0} {i.hn} {811.C} 177.27005 0.67523 0.92837 ++ {0.0} {i-1,i.c} {812.N} 122.52103 0.53117 0.74544 ++ {0.0} {i.n} 0.0 0.9921 1 {} 0 >>122 {883.H} 7.75682 0.02279 0.03620 ++ {0.0} {i.hn} {882.C} 172.14853 0.50082 0.60384 ++ {0.0} {i-1.c} {883.N} 122.03145 0.43354 0.58141 ++ {0.0} {i.n} 0.0 0.8983 1 {} 0 >>123 {855.H} 8.48834 0.02340 0.02703 ++ {0.0} {i.hn} {854.C} 173.87167 0.52538 0.59821 ++ {0.0} {i-1.c} {855.N} 121.54669 0.56299 0.65743 ++ {0.0} {i.n} 0.0 0.7112 1 {} 0 >>124 {799.H} 8.33604 0.03113 0.04348 ++ {0.0} {i.hn} {798.C} 173.75241 0.55242 0.74526 ++ {0.0} {i-1.c} {799.N} 121.54089 0.46066 0.68740 ++ {0.0} {i.n} 0.0 1.1656 1 {} 0 >>125 {797.H} 6.86428 0.02380 0.03140 ++ {0.0} {i.hn} {796.C} 172.55347 0.46959 0.57417 ++ {0.0} {i-1,i.c} {797.N} 121.54821 0.45460 0.63291 ++ {0.0} {i.n} 0.0 0.9739 1 {} 0 >>126 {836.H} 7.76136 0.04522 0.05037 ++ {0.0} {i.hn} {835.C} 172.86302 0.70185 0.77505 ++ {0.0} {i-1,i.c} {836.N} 120.92860 0.50459 0.57907 ++ {0.0} {i.n} 0.0 0.6944 1 {} 0 >>127 {828.H} 8.70099 0.02455 0.02363 ++ {0.0} {i.hn} {827.C} 177.91455 0.34043 0.48633 ++ {0.0} {i-1,i.c} {828.N} 120.97926 0.64926 0.62091 ++ {0.0} {i.n} 0.0 0.5671 1 {} 0 >>128 {803.H} 8.83538 0.03149 0.03928 ++ {0.0} {i.hn} {802.C} 173.97649 0.40570 0.46571 ++ {0.0} {i-1,i.c} {803.N} 121.02736 0.57419 0.68947 ++ {0.0} {i.n} 0.0 0.7406 1 {} 0 >>129 {798.H} 8.89137 0.02213 0.02443 ++ {0.0} {i.hn} {797.C} 176.72215 0.67741 0.72654 ++ {0.0} {i-1.c} {798.N} 120.62131 0.46130 0.52037 ++ {0.0} {i.n} 0.0 0.6788 1 {} 0 >>130 {803.H} 8.83378 0.04147 0.05513 ++ {0.0} {i.hn} {803.c} 178.04832 0.63174 0.94625 ++ {0.0} {i-1,i.c} {803.N} 120.92213 0.50744 0.81186 ++ {0.0} {i.n} 0.0 1.4795 1 {} 0 >>131 {823.H} 8.21763 0.02213 0.02443 ++ {0.0} {i.hn} {822.c} 179.53720 0.67741 0.72654 ++ {0.0} {i-1.c} {823.N} 120.62131 0.46130 0.52037 ++ {0.0} {i.n} 0.0 0.6788 1 {} 0 >>132 {824.H} 8.69440 0.03844 0.06524 ++ {0.0} {i.hn} {823.C} 178.94101 0.58545 1.03253 ++ {0.0} {i-1,i.c} {824.N} 120.03260 0.47395 0.84604 ++ {0.0} {i.n} 0.0 2.7543 1 {} 0 >>133 {893.H} 7.81292 0.02071 0.02986 ++ {0.0} {i.hn} {892.C} 177.81078 0.61910 0.84208 ++ {0.0} {i-1.c} {893.N} 120.02625 0.57341 0.83026 ++ {0.0} {i.n} 0.0 1.0721 1 {} 0 >>134 {885.H} 7.59557 0.02598 0.03200 ++ {0.0} {i.hn} {884.C} 178.68320 0.47074 0.54370 ++ {0.0} {i-1.c} {885.N} 119.98384 0.41536 0.53014 ++ {0.0} {i.n} 0.0 0.8179 1 {} 0 >>135 {845.H} 6.68557 0.02597 0.03229 ++ {0.0} {i.hn} {844.C} 175.18001 0.54685 0.68893 ++ {0.0} {i-1,i.c} {845.N} 120.02022 0.50211 0.66799 ++ {0.0} {i.n} 0.0 0.8839 1 {} 0 >>136 {826.H} 7.98149 0.04444 0.06614 ++ {0.0} {i.hn} {825.C} 178.59161 0.61501 0.89312 ++ {0.0} {i-1,i.c} {826.N} 120.02340 0.53198 0.86626 ++ {0.0} {i.n} 0.0 1.5927 1 {} 0 >>137 {886.H} 7.17005 0.04444 0.06614 ++ {0.0} {i.hn} {886.C} 176.89539 0.61501 0.89312 ++ {0.0} {i-1,i.c} {886.N} 120.02340 0.53198 0.86626 ++ {0.0} {i.n} 0.0 1.5927 1 {} 0 >>138 {886.H} 7.17005 0.04444 0.06614 ++ {0.0} {i.hn} {885.C} 176.25082 0.61501 0.89312 ++ {0.0} {i-1,i.c} {886.N} 120.02340 0.53198 0.86626 ++ {0.0} {i.n} 0.0 1.5927 1 {} 0 >>139 {856.H} 8.25931 0.03476 0.04057 ++ {0.0} {i.hn} {855.C} 172.36966 0.60712 0.71953 ++ {0.0} {i-1.c} {856.N} 119.50109 0.46971 0.61256 ++ {0.0} {i.n} 0.0 0.8506 1 {} 0 >>140 {804.H} 8.98430 0.03109 0.04787 ++ {0.0} {i.hn} {804.C} 175.40305 0.66363 0.92491 ++ {0.0} {i.c} {804.N} 119.64939 0.49808 0.81229 ++ {0.0} {i.n} 0.0 1.6034 1 {} 0 >>141 {804.H} 8.98485 0.02907 0.04096 ++ {0.0} {i.hn} {803.C} 178.00209 0.66536 0.87758 ++ {0.0} {i-1.c} {804.N} 119.54964 0.56496 0.84050 ++ {0.0} {i.n} 0.0 1.1554 1 {} 0 >>142 {822.H} 8.40357 0.03089 0.05756 ++ {0.0} {i.hn} {822.c} 179.50456 0.59089 1.01108 ++ {0.0} {i-1,i.c} {822.N} 119.54633 0.49270 0.91621 ++ {0.0} {i.n} 0.0 4.2142 1 {} 0 >>143 {811.H} 8.64981 0.01871 0.02238 ++ {0.0} {i.hn} {810.C} 181.14729 0.55331 0.63738 ++ {0.0} {i-1.c} {811.N} 119.49013 0.41538 0.52516 ++ {0.0} {i.n} 0.0 0.8045 1 {} 0 >>144 {870.H} 9.04539 0.03554 0.05937 ++ {0.0} {i.hn} {870.C} 177.60310 0.59995 0.87585 ++ {0.0} {i.c} {870.N} 119.11665 0.46141 0.72834 ++ {0.0} {i.n} 0.0 1.4043 1 {} 0 >>145 {801.H} 9.17470 0.01151 0.01644 ++ {0.0} {i.hn} {800.C} 175.22859 0.27055 0.38649 ++ {0.0} {i-1.c} {801.N} 119.07076 0.41532 0.28385 ++ {0.0} {i.n} 0.0 0.4496 1 {} 0 >>146 {801.H} 9.17236 0.01473 0.02105 ++ {0.0} {i.hn} {801.C} 172.88683 0.84285 0.80670 ++ {0.0} {i.c} {801.N} 118.97353 0.50123 0.45081 ++ {0.0} {i.n} 0.0 0.5378 1 {} 0 >>147 {842.H} 9.44538 0.03444 0.04510 ++ {0.0} {i.hn} {841.c} 174.27571 0.56260 0.72419 ++ {0.0} {i-1.c} {842.N} 118.97055 0.42871 0.58170 ++ {0.0} {i.n} 0.0 0.9203 1 {} 0 >>148 {810.H} 7.60289 0.01985 0.02146 ++ {0.0} {i.hn} {809.C} 177.35861 0.55789 0.59851 ++ {0.0} {i-1.c} {810.N} 119.12148 0.61861 0.68120 ++ {0.0} {i.n} 0.0 0.6585 1 {} 0 >>149 {810.H} 7.60810 0.03356 0.05119 ++ {0.0} {i.hn} {810.C} 181.14604 0.63828 0.95262 ++ {0.0} {i.c} {810.N} 119.23787 0.47651 0.78253 ++ {0.0} {i.n} 0.0 1.6543 1 {} 0 >>150 {869.H} 8.90696 0.01993 0.03169 ++ {0.0} {i.hn} {868.C} 173.48010 0.44498 0.63383 ++ {0.0} {i-1.c} {869.N} 118.52947 0.49566 0.69412 ++ {0.0} {i.n} 0.0 0.9871 1 {} 0 >>151 {869.H} 8.90150 0.03387 0.04657 ++ {0.0} {i.hn} {869.C} 177.29422 0.59175 0.83707 ++ {0.0} {i.c} {869.N} 118.56264 0.50192 0.76279 ++ {0.0} {i.n} 0.0 1.2324 1 {} 0 >>152 {818.H} 7.82381 0.03387 0.04657 ++ {0.0} {i.hn} {817.c} 177.32814 0.59175 0.83707 ++ {0.0} {i-1.c} {818.N} 118.56264 0.50192 0.76279 ++ {0.0} {i.n} 0.0 1.2324 1 {} 0 >>153 {892.H} 7.67620 0.02781 0.04316 ++ {0.0} {i.hn} {891.C} 179.18565 0.64972 0.84048 ++ {0.0} {i-1.c} {892.N} 118.01221 0.55540 0.81554 ++ {0.0} {i.n} 0.0 1.1134 1 {} 0 >>154 {795.H} 7.90071 0.03044 0.05077 ++ {0.0} {i.hn} {794.C} 179.08392 0.62299 1.01423 ++ {0.0} {i-1,i.c} {795.N} 118.02756 0.49418 0.86832 ++ {0.0} {i.n} 0.0 2.4367 1 {} 0 >>155 {795.H} 7.90071 0.03044 0.05077 ++ {0.0} {i.hn} {795.C} 177.42163 0.62299 1.01423 ++ {0.0} {i-1,i.c} {795.N} 118.02756 0.49418 0.86832 ++ {0.0} {i.n} 0.0 2.4367 1 {} 0 >>156 {816.H} 8.03288 0.03461 0.05793 ++ {0.0} {i.hn} {816.C} 177.26141 0.63481 1.01227 ++ {0.0} {i-1,i.c} {816.N} 117.94433 0.53663 0.92696 ++ {0.0} {i.n} 0.0 2.1711 1 {} 0 >>157 {871.H} 8.23223 0.03028 0.03586 ++ {0.0} {i.hn} {870.C} 177.66544 0.69311 0.79760 ++ {0.0} {i-1.c} {871.N} 117.96432 0.34837 0.43588 ++ {0.0} {i.n} 0.0 0.7904 1 {} 0 >>158 {849.H} 8.83948 0.03313 0.03496 ++ {0.0} {i.hn} {848.C} 175.54289 0.62289 0.68899 ++ {0.0} {i-1.c} {849.N} 117.91295 0.49056 0.53505 ++ {0.0} {i.n} 0.0 0.6509 1 {} 0 >>159 {862.H} 8.95901 0.02969 0.04356 ++ {0.0} {i.hn} {862.C} 173.56967 0.68999 0.90006 ++ {0.0} {i.c} {862.N} 117.50959 0.52737 0.81029 ++ {0.0} {i.n} 0.0 1.2769 1 {} 0 >>160 {862.H} 8.95575 0.01539 0.02199 ++ {0.0} {i.hn} {861.C} 176.57353 0.26422 0.37746 ++ {0.0} {i-1.c} {862.N} 117.54090 0.55556 0.43374 ++ {0.0} {i.n} 0.0 0.4854 1 {} 0 >>161 {867.H} 8.14267 0.04731 0.06401 ++ {0.0} {i.hn} {867.C} 173.62805 0.53787 0.83027 ++ {0.0} {i-1,i.c} {867.N} 117.68781 0.54884 0.83552 ++ {0.0} {i.n} 0.0 1.2391 1 {} 0 >>162 {867.H} 8.15187 0.03265 0.03988 ++ {0.0} {i.hn} {866.C} 175.17677 0.54271 0.63201 ++ {0.0} {i-1,i.c} {867.N} 117.60586 0.42226 0.55253 ++ {0.0} {i.n} 0.0 0.8560 1 {} 0 >>163 {813.H} 8.09676 0.02997 0.02482 ++ {0.0} {i.hn} {812.C} 176.15306 0.45210 0.42426 ++ {0.0} {i-1,i.c} {813.N} 117.42500 0.39489 0.35125 ++ {0.0} {i.n} 0.0 0.5330 1 {} 0 >>164 {873.H} 7.87745 0.02950 0.03914 ++ {0.0} {i.hn} {873.c} 171.79529 0.59849 0.75790 ++ {0.0} {i.c} {873.N} 117.44021 0.46912 0.69124 ++ {0.0} {i.n} 0.0 1.1241 1 {} 0 >>165 {873.H} 7.88445 0.02026 0.02198 ++ {0.0} {i.hn} {872.C} 173.22850 0.63510 0.67858 ++ {0.0} {i-1.c} {873.N} 117.50165 0.43785 0.49325 ++ {0.0} {i.n} 0.0 0.6776 1 {} 0 >>166 {888.H} 7.63543 0.03028 0.03710 ++ {0.0} {i.hn} {887.C} 176.94293 0.45001 0.55091 ++ {0.0} {i-1.c} {888.N} 116.97001 0.41294 0.54970 ++ {0.0} {i.n} 0.0 0.8850 1 {} 0 >>167 {884.H} 8.38280 0.02954 0.03711 ++ {0.0} {i.hn} {883.C} 175.84807 0.50208 0.62447 ++ {0.0} {i-1.c} {884.N} 115.53765 0.45819 0.60048 ++ {0.0} {i.n} 0.0 0.8585 1 {} 0 >>168 {820.H} 7.43990 0.02219 0.04056 ++ {0.0} {i.hn} {819.C} 174.08284 0.63748 0.91603 ++ {0.0} {i-1.c} {820.N} 115.57903 0.40320 0.62183 ++ {0.0} {i.n} 0.0 1.2930 1 {} 0 >>169 {872.H} 7.30358 0.02560 0.02969 ++ {0.0} {i.hn} {871.C} 174.45378 0.53354 0.58668 ++ {0.0} {i-1,i.c} {872.N} 115.50595 0.45324 0.53034 ++ {0.0} {i.n} 0.0 0.7132 1 {} 0 >>170 {796.H} 7.17007 0.04122 0.05952 ++ {0.0} {i.hn} {796.C} 172.49097 0.68011 1.04120 ++ {0.0} {i.c} {796.N} 115.37875 0.49824 0.82776 ++ {0.0} {i.n} 0.0 1.7479 1 {} 0 >>171 {796.H} 7.16373 0.04122 0.05952 ++ {0.0} {i.hn} {795.C} 177.37608 0.68011 1.04120 ++ {0.0} {i-1.c} {796.N} 115.37875 0.49824 0.82776 ++ {0.0} {i.n} 0.0 1.7479 1 {} 0 >>172 {834.H} 8.06285 0.02967 0.02897 ++ {0.0} {i.hn} {833.c} 173.27455 0.33748 0.48212 ++ {0.0} {i-1.c} {834.N} 114.94470 0.48401 0.47111 ++ {0.0} {i.n} 0.0 0.5765 1 {} 0 >>173 {831.H} 8.02441 0.01926 0.02162 ++ {0.0} {i.hn} {830.C} 176.46449 0.52633 0.57284 ++ {0.0} {i-1,i.c} {831.N} 114.59611 0.39950 0.45404 ++ {0.0} {i.n} 0.0 0.6855 1 {} 0 >>174 {802.H} 7.44596 0.02489 0.03001 ++ {0.0} {i.hn} {801.C} 172.67038 0.55644 0.64492 ++ {0.0} {i-1,i.c} {802.N} 114.48624 0.45974 0.59835 ++ {0.0} {i.n} 0.0 0.8473 1 {} 0 >>175 {844.H} 7.15298 0.02474 0.02699 ++ {0.0} {i.hn} {843.C} 178.76099 0.56469 0.63450 ++ {0.0} {i-1.c} {844.N} 114.62049 0.43788 0.52066 ++ {0.0} {i.n} 0.0 0.7299 1 {} 0 >>176 {874.H} 7.10085 0.00361 0.00516 ++ {0.0} {i.hn} {873.c} 171.80145 0.11690 0.16700 ++ {0.0} {i-1.c} {874.N} 114.51730 0.27456 0.39223 ++ {0.0} {i.n} 0.0 0.3516 1 {} 0 >>177 {794.H} 7.43836 0.01554 0.02220 ++ {0.0} {i.hn} {793.C} 177.53920 0.25669 0.36670 ++ {0.0} {i-1.c} {794.N} 113.47215 0.45640 0.41251 ++ {0.0} {i.n} 0.0 0.5400 1 {} 0 >>178 {794.H} 7.43079 0.03389 0.04758 ++ {0.0} {i.hn} {794.C} 179.12666 0.60724 0.83809 ++ {0.0} {i.c} {794.N} 113.49098 0.47548 0.75978 ++ {0.0} {i.n} 0.0 1.4721 1 {} 0 >>179 {819.H} 7.25062 0.01754 0.01933 ++ {0.0} {i.hn} {818.C} 177.77901 0.52943 0.57049 ++ {0.0} {i-1,i.c} {819.N} 113.46204 0.45154 0.50813 ++ {0.0} {i.n} 0.0 0.6767 1 {} 0 >>180 {847.H} 8.60835 0.02623 0.02848 ++ {0.0} {i.hn} {846.c} 177.36783 0.52864 0.56076 ++ {0.0} {i-1.c} {847.N} 112.54047 0.41765 0.46158 ++ {0.0} {i.n} 0.0 0.6615 1 {} 0 >>181 {847.H} 8.61621 0.02823 0.04827 ++ {0.0} {i.hn} {847.C} 175.12288 0.59877 0.88295 ++ {0.0} {i.c} {847.N} 112.47824 0.51054 0.82349 ++ {0.0} {i.n} 0.0 1.5293 1 {} 0 >>182 {833.H} 8.56501 0.01889 0.01974 ++ {0.0} {i.hn} {832.C} 176.91988 0.60699 0.62330 ++ {0.0} {i-1,i.c} {833.N} 112.04253 0.43655 0.46021 ++ {0.0} {i.n} 0.0 0.6258 1 {} 0 >>183 {808.H} 7.65777 0.03070 0.05235 ++ {0.0} {i.hn} {808.C} 176.99017 0.73312 1.19745 ++ {0.0} {i-1,i.c} {808.N} 111.48149 0.54155 0.98939 ++ {0.0} {i.n} 0.0 3.4209 1 {} 0 >>184 {894.H} 7.74817 0.02327 0.03324 ++ {0.0} {i.hn} {893.C} 179.64204 0.48707 0.43478 ++ {0.0} {i-1.c} {894.N} 109.87022 0.32946 0.28081 ++ {0.0} {i.n} 0.0 0.5157 1 {} 0 >>185 {841.H} 7.90530 0.02475 0.05559 ++ {0.0} {i.hn} {840.C} 174.72935 0.59343 0.65911 ++ {0.0} {i-1,i.c} {841.N} 107.88119 0.34049 0.39352 ++ {0.0} {i.n} 0.0 0.7011 1 {} 0 >>186 {840.H} 8.60897 0.02475 0.02676 ++ {0.0} {i.hn} {839.C} 177.61293 0.59343 0.65911 ++ {0.0} {i-1.c} {840.N} 107.88119 0.34049 0.39352 ++ {0.0} {i.n} 0.0 0.7011 1 {} 0 >>187 {850.H} 7.49320 0.02497 0.02897 ++ {0.0} {i.hn} {849.C} 174.58826 0.49625 0.61841 ++ {0.0} {i-1,i.c} {850.N} 107.93886 0.46802 0.55365 ++ {0.0} {i.n} 0.0 0.7244 1 {} 0 >>188 {860.H} 7.75462 0.03832 0.05139 ++ {0.0} {i.hn} {859.C} 173.64857 0.87111 0.99068 ++ {0.0} {i-1,i.c} {860.N} 106.99866 0.63588 0.83897 ++ {0.0} {i.n} 0.0 0.8696 1 {} 0 >>189 {860.H} 7.75462 0.03832 0.05139 ++ {0.0} {i.hn} {860.C} 173.27541 0.87111 0.99068 ++ {0.0} {i-1,i.c} {860.N} 106.99866 0.63588 0.83897 ++ {0.0} {i.n} 0.0 0.8696 1 {} 0 >>190 {832.H} 8.38632 0.02686 0.02817 ++ {0.0} {i.hn} {831.C} 174.47350 0.56599 0.59150 ++ {0.0} {i-1,i.c} {832.N} 103.00287 0.45340 0.48274 ++ {0.0} {i.n} 0.0 0.6328 1 {} 0 >>191 {882.H} 7.38451 0.03236 0.05392 ++ {0.0} {i.hn} {882.C} 172.15193 0.66292 1.04760 ++ {0.0} {i.c} {882.N} 112.60165 0.51125 0.88212 ++ {0.0} {i.n} 0.0 2.6944 0 {} 0 >>192 {882.H} 7.37110 0.02730 0.02662 ++ {0.0} {i.hn} {881.C} 176.09134 0.52713 0.51318 ++ {0.0} {i.c} {882.N} 112.53286 0.53866 0.52113 ++ {0.0} {i.n} 0.0 0.4586 0 {} 0 >>193 {865.H} 8.75930 0.06878 0.02247 ++ {0.0} {i.hn} {865.C} 174.37372 0.56516 0.35260 ++ {0.0} {i.c} {865.N} 123.04478 0.40612 0.18848 ++ {0.0} {i.n} 0.0 0.7527 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(N) 1 . 3061 Hz . . . . . . 27477 3 >> 2 . . C 13 C 1 . 3770 Hz . . . . . . 27477 3 >> 3 . . N 15 (H)N 1 . 1950 Hz . . . . . . 27477 3 >> >> stop_ >> >> loop_ >> _Spectral_peak_software.Software_ID >> _Spectral_peak_software.Software_label >> _Spectral_peak_software.Method_ID >> _Spectral_peak_software.Method_label >> _Spectral_peak_software.Entry_ID >> _Spectral_peak_software.Spectral_peak_list_ID >> >> 1 $NMRView . . 27477 3 >> >> stop_ >> >>save_ >> ; save_ save_chsqc-aromatic _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $NMRView stop_ _Experiment_label '2D 1H-13C HSQC aromatic' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H(N) 2 C C stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_chsqc-aromatic >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode chsqc-aromatic >> _Spectral_peak_list.Entry_ID 27477 >> _Spectral_peak_list.ID 4 >> _Spectral_peak_list.Sample_ID 2 >> _Spectral_peak_list.Sample_label $sample_2 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 4 >> _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aromatic' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>label dataset sw sf >>H1 C13 >>Itch-Clobe_chsqc-aro.nv >>1868.39929199 4500.0 >>599.293029785 150.697006226 >>H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 >>0 {796.HD2} 7.58733 0.05299 0.05290 ++ {0.0} {} {796.CD2} 121.66448 0.20350 0.20330 ++ {0.0} {} 0.0 -0.7467 0 {} 0 >>1 {796.HE1} 7.98105 0.05507 0.10285 ++ {0.0} {} {796.CE1} 138.23007 0.16281 0.25972 ++ {0.0} {} 0.0 2.6604 0 {} 0 >>2 {801.HD2} 7.14356 0.03683 0.08662 ++ {0.0} {} {801.CD2} 119.55442 0.11747 0.22822 ++ {0.0} {} 0.0 -12.9306 0 {} 0 >>3 {869.HE1} 8.20607 0.03474 0.07470 ++ {0.0} {} {869.CE1} 137.58638 0.15519 0.29968 ++ {0.0} {} 0.0 20.2029 0 {} 0 >>4 {869.HD2} 6.75781 0.05192 0.07027 ++ {0.0} {} {869.CD2} 120.33183 0.17035 0.22794 ++ {0.0} {} 0.0 -4.0025 0 {} 0 >>5 {801.HE1} 8.35207 0.03762 0.06230 ++ {0.0} {} {801.CE1} 136.12167 0.14669 0.22892 ++ {0.0} {} 0.0 5.8016 0 {} 0 >>6 {799.HE1} 6.77369 0.04466 0.09299 ++ {0.0} {} {799.CE1} 117.96780 0.12753 0.30323 ++ {0.0} {} 0.0 8.7418 0 {} 0 >>7 {799.HD1} 7.04570 0.04612 0.09578 ++ {0.0} {} {799.CD1} 132.47757 0.18291 0.32716 ++ {0.0} {} 0.0 5.8581 0 {} 0 >>8 {802.HD1} 6.79914 0.05182 0.10501 ++ {0.0} {} {802.CD1} 132.43069 0.14724 0.28452 ++ {0.0} {} 0.0 6.9526 0 {} 0 >>9 {802.HE1} 6.90901 0.04608 0.10092 ++ {0.0} {} {802.CE1} 118.24928 0.17870 0.33108 ++ {0.0} {} 0.0 8.3940 0 {} 0 >>10 {883.HE1} 7.22296 0.03608 0.03591 ++ {0.0} {} {883.CE1} 120.38596 0.22741 0.22664 ++ {0.0} {} 0.0 0.7445 0 {} 0 >>11 {883.HD1} 6.79824 0.04350 0.04665 ++ {0.0} {} {883.CD1} 132.06363 0.19848 0.21128 ++ {0.0} {} 0.0 0.8289 0 {} 0 >>12 {880.HD1} 7.23509 0.04700 0.11752 ++ {0.0} {} {880.CD1} 132.31071 0.19954 0.30882 ++ {0.0} {} 0.0 3.0351 0 {} 0 >>13 {880.HE1} 6.93940 0.05459 0.12570 ++ {0.0} {} {880.CE1} 118.71086 0.20065 0.31760 ++ {0.0} {} 0.0 4.2439 0 {} 0 >>14 {793.HD1} 6.44061 0.05106 0.13338 ++ {0.0} {} {793.CD1} 124.10303 0.13088 0.24417 ++ {0.0} {} 0.0 -3.1079 0 {} 0 >>15 {864.HD1} 7.29379 0.04941 0.09085 ++ {0.0} {} {864.CD1} 124.47710 0.16674 0.24230 ++ {0.0} {} 0.0 -3.3513 0 {} 0 >>16 {813.HD1} 7.28942 0.05177 0.07755 ++ {0.0} {} {813.CD1} 129.23720 0.20787 0.31207 ++ {0.0} {} 0.0 -2.7685 0 {} 0 >>17 {811.HD1} 7.22939 0.04941 0.09085 ++ {0.0} {} {811.CD1} 124.46284 0.16674 0.24230 ++ {0.0} {} 0.0 -3.3513 0 {} 0 >>18 {842.HD1} 7.47069 0.05242 0.10754 ++ {0.0} {} {842.CD1} 131.03969 0.18669 0.32543 ++ {0.0} {} 0.0 1.6177 0 {} 0 >>19 {842.HE1} 6.54607 0.05878 0.10235 ++ {0.0} {} {842.CE1} 130.64552 0.16771 0.22899 ++ {0.0} {} 0.0 1.0969 0 {} 0 >>20 {842.HZ} 5.52268 0.05678 0.07580 ++ {0.0} {} {842.CZ} 128.55173 0.20277 0.25936 ++ {0.0} {} 0.0 0.6430 0 {} 0 >>21 {793.HZ2} 6.91270 0.04810 0.11700 ++ {0.0} {} {793.CZ2} 112.10593 0.17182 0.33188 ++ {0.0} {} 0.0 4.2245 0 {} 0 >>22 {793.HH2} 7.12885 0.05144 0.08748 ++ {0.0} {} {793.CH2} 123.57522 0.17528 0.28709 ++ {0.0} {} 0.0 1.3812 0 {} 0 >>23 {793.HZ3} 6.78298 0.03842 0.04137 ++ {0.0} {} {793.CZ3} 120.91229 0.27394 0.28311 ++ {0.0} {} 0.0 0.5062 0 {} 0 >>24 {813.HZ2} 7.30848 0.04939 0.11206 ++ {0.0} {} {813.CZ2} 113.90472 0.16278 0.35414 ++ {0.0} {} 0.0 3.9714 0 {} 0 >>25 {813.HH2} 5.92582 0.05537 0.10834 ++ {0.0} {} {813.CH2} 124.09155 0.19336 0.37196 ++ {0.0} {} 0.0 1.9022 0 {} 0 >>26 {813.HZ3} 5.69907 0.04760 0.07528 ++ {0.0} {} {813.CZ3} 121.36954 0.20824 0.28815 ++ {0.0} {} 0.0 0.9535 0 {} 0 >>27 {813.HE3} 7.06772 0.05033 0.08308 ++ {0.0} {} {813.CE3} 120.20727 0.18690 0.24458 ++ {0.0} {} 0.0 1.1272 0 {} 0 >>28 {864.HE3} 7.64500 0.05198 0.11396 ++ {0.0} {} {864.CE3} 120.92659 0.18330 0.34141 ++ {0.0} {} 0.0 2.4540 0 {} 0 >>29 {864.HZ2} 7.56268 0.04590 0.10767 ++ {0.0} {} {864.CZ2} 114.99886 0.28256 0.49887 ++ {0.0} {} 0.0 4.3063 0 {} 0 >>30 {864.HZ3} 7.06481 0.04411 0.04615 ++ {0.0} {} {864.CZ3} 122.78273 0.24022 0.24852 ++ {0.0} {} 0.0 0.5040 0 {} 0 >>31 {864.HH2} 7.26768 0.05571 0.11433 ++ {0.0} {} {864.CH2} 125.51831 0.24832 0.37879 ++ {0.0} {} 0.0 1.9430 0 {} 0 >>32 {811.HZ2} 7.55950 0.04590 0.10767 ++ {0.0} {} {811.CZ2} 114.79887 0.28256 0.49887 ++ {0.0} {} 0.0 4.3063 0 {} 0 >>33 {811.HH2} 6.99914 0.04679 0.09475 ++ {0.0} {} {811.CH2} 124.12825 0.19206 0.32639 ++ {0.0} {} 0.0 2.2077 0 {} 0 >>34 {811.HZ3} 7.02927 0.04208 0.09072 ++ {0.0} {} {811.CZ3} 121.92661 0.19448 0.32149 ++ {0.0} {} 0.0 1.5724 0 {} 0 >>35 {812.HZ} 6.59680 0.04815 0.07519 ++ {0.0} {} {812.CZ} 127.79617 0.21589 0.29054 ++ {0.0} {} 0.0 0.7203 0 {} 0 >>36 {815.HE1} 6.80427 0.04821 0.04440 ++ {0.0} {} {815.CD1} 131.56514 0.24125 0.22552 ++ {0.0} {} 0.0 1.3472 0 {} 0 >>37 {815.HE1} 7.03189 0.03162 0.04791 ++ {0.0} {} {815.CE1} 131.14157 0.14058 0.19491 ++ {0.0} {} 0.0 3.9160 0 {} 0 >>38 {854.HE1} 7.06190 0.03162 0.04985 ++ {0.0} {} {854.CE1} 131.39629 0.14058 0.20137 ++ {0.0} {} 0.0 3.9160 0 {} 0 >>39 {854.HD1} 7.38884 0.04110 0.05823 ++ {0.0} {} {854.CD1} 132.34465 0.26372 0.36335 ++ {0.0} {} 0.0 2.6316 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(N) 1 . 3845 Hz . . . . . . 27477 4 >> 2 . . C 13 C 1 . 4500 Hz . . . . . . 27477 4 >> >> stop_ >> >> loop_ >> _Spectral_peak_software.Software_ID >> _Spectral_peak_software.Software_label >> _Spectral_peak_software.Method_ID >> _Spectral_peak_software.Method_label >> _Spectral_peak_software.Entry_ID >> _Spectral_peak_software.Spectral_peak_list_ID >> >> 1 $NMRView . . 27477 4 >> >> stop_ >> >>save_ >> ; save_ save_chsqc-aliphatic _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $NMRView stop_ _Experiment_label '2D 1H-13C HSQC aliphatic' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H(N) 2 C C stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_chsqc-aliphatic >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode chsqc-aliphatic >> _Spectral_peak_list.Entry_ID 27477 >> _Spectral_peak_list.ID 5 >> _Spectral_peak_list.Sample_ID 2 >> _Spectral_peak_list.Sample_label $sample_2 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 3 >> _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aliphatic' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>label dataset sw sf >>H1 C13 >>Itch-Clobe_chsqc-ali.nv >>3845.90209961 12000.0 >>599.293029785 150.697006226 >>H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 >>0 {797.HB1} 1.64735 0.03084 0.05514 ++ {0.0} {} {797.CB} 20.72516 0.21657 0.42463 ++ {0.0} {} 0.0 39.3130 0 {} 0 >>1 {803.HB1} 1.48037 0.02624 0.04844 ++ {0.0} {} {803.CB} 22.05559 0.22542 0.43031 ++ {0.0} {} 0.0 56.6949 0 {} 0 >>2 {893.HB1} 1.14381 0.03546 0.05506 ++ {0.0} {} {893.CB} 18.19923 0.32105 0.46302 ++ {0.0} {} 0.0 38.8053 0 {} 0 >>3 {843.HB1} 0.76421 0.02801 0.05194 ++ {0.0} {} {843.CB} 18.07081 0.24666 0.43108 ++ {0.0} {} 0.0 39.7495 0 {} 0 >>4 {897.HG21} 1.29160 0.02977 0.05133 ++ {0.0} {} {897.CG2} 21.63648 0.21727 0.40885 ++ {0.0} {} 0.0 100.0870 0 {} 0 >>5 {805.HG21} 1.14083 0.03228 0.04942 ++ {0.0} {} {805.CG2} 21.76488 0.35929 0.50003 ++ {0.0} {} 0.0 47.7858 0 {} 0 >>6 {834.HG21} 1.14183 0.02882 0.04958 ++ {0.0} {} {834.CG2} 20.02125 0.23732 0.44889 ++ {0.0} {} 0.0 75.4276 0 {} 0 >>7 {832.HG21} 1.37409 0.02990 0.04052 ++ {0.0} {} {832.CG2} 21.15061 0.26456 0.36376 ++ {0.0} {} 0.0 30.7645 0 {} 0 >>8 {870.HG21} 1.10830 0.03228 0.03855 ++ {0.0} {} {870.CG2} 21.69488 0.35929 0.41074 ++ {0.0} {} 0.0 47.7858 0 {} 0 >>9 {871.HB2} 2.62553 0.04370 0.09777 ++ {0.0} {} {871.CB} 26.89183 0.25165 0.48277 ++ {0.0} {} 0.0 7.2459 0 {} 0 >>10 {} 3.90319 0.04398 0.08075 ++ {0.0} {} {} 58.31954 0.26985 0.77674 ++ {0.0} {} 0.0 2.9540 0 {} 0 >>11 {} 3.90319 0.04398 0.08075 ++ {0.0} {} {} 58.31954 0.26985 0.77674 ++ {0.0} {} 0.0 2.9540 0 {} 0 >>12 {788.HG21} 1.03410 0.02191 0.04421 ++ {0.0} {} {788.CG2} 18.69260 0.24927 0.46060 ++ {0.0} {} 0.0 62.5964 0 {} 0 >>13 {788.HD11} 0.79813 0.02957 0.04953 ++ {0.0} {} {788.CD1} 13.67490 0.23655 0.45260 ++ {0.0} {} 0.0 70.6872 0 {} 0 >>14 {798.HG21} 0.84947 0.02949 0.04871 ++ {0.0} {} {798.CG2} 17.69087 0.21288 0.42889 ++ {0.0} {} 0.0 98.2296 0 {} 0 >>15 {798.HD11} 0.84211 0.02596 0.04986 ++ {0.0} {} {798.CD1} 12.91588 0.25646 0.48042 ++ {0.0} {} 0.0 92.3659 0 {} 0 >>16 {809.HG21} 0.74433 0.02788 0.04273 ++ {0.0} {} {809.CG2} 19.31073 0.19940 0.28522 ++ {0.0} {} 0.0 33.5258 0 {} 0 >>17 {809.HD11} -0.01844 0.03737 0.03745 ++ {0.0} {} {809.CD1} 8.47677 0.17278 0.17330 ++ {0.0} {} 0.0 19.1546 0 {} 0 >>18 {819.HG21} 0.37458 0.02515 0.04026 ++ {0.0} {} {819.CG2} 17.07560 0.19783 0.29755 ++ {0.0} {} 0.0 38.5107 0 {} 0 >>19 {819.HD11} 0.21454 0.03121 0.04187 ++ {0.0} {} {819.CD1} 12.78326 0.22025 0.29726 ++ {0.0} {} 0.0 29.3650 0 {} 0 >>20 {856.HD11} 0.07070 0.03563 0.04679 ++ {0.0} {} {856.CD1} 12.97928 0.17879 0.23854 ++ {0.0} {} 0.0 28.6816 0 {} 0 >>21 {856.HG21} 0.73724 0.02537 0.03202 ++ {0.0} {} {856.CG2} 19.90214 0.27398 0.32970 ++ {0.0} {} 0.0 23.9714 0 {} 0 >>22 {894.HG21} 0.79351 0.02833 0.04570 ++ {0.0} {} {894.CG2} 16.92176 0.22066 0.33819 ++ {0.0} {} 0.0 40.8615 0 {} 0 >>23 {894.HD11} 0.98339 0.03543 0.04985 ++ {0.0} {} {894.CD1} 14.52415 0.17900 0.26461 ++ {0.0} {} 0.0 36.6045 0 {} 0 >>24 {897.HG21} 1.30500 0.02143 0.04162 ++ {0.0} {} {897.CG2} 21.70060 0.21727 0.36647 ++ {0.0} {} 0.0 100.0870 0 {} 0 >>25 {816.HG11} -0.06055 0.03033 0.04896 ++ {0.0} {} {816.CG1} 23.02285 0.25030 0.44399 ++ {0.0} {} 0.0 48.9723 0 {} 0 >>26 {816.HG12} 0.63905 0.02447 0.04941 ++ {0.0} {} {816.CG2} 23.73035 0.18731 0.30664 ++ {0.0} {} 0.0 42.0943 0 {} 0 >>27 {831.HG11} 0.67228 0.02615 0.04676 ++ {0.0} {} {831.CG1} 22.31026 0.18551 0.29724 ++ {0.0} {} 0.0 38.4142 0 {} 0 >>28 {831.HG21} 1.46211 0.03446 0.04961 ++ {0.0} {} {831.CG2} 24.95169 0.22085 0.33727 ++ {0.0} {} 0.0 32.3054 0 {} 0 >>29 {839.HG21} 1.02983 0.02813 0.05567 ++ {0.0} {} {839.CG2} 21.49241 0.23027 0.52762 ++ {0.0} {} 0.0 202.1330 0 {} 0 >>30 {839.HG11} 0.95807 0.02321 0.05769 ++ {0.0} {} {839.CG1} 20.82369 0.22317 0.51897 ++ {0.0} {} 0.0 191.0100 0 {} 0 >>31 {859.HG21} 0.77638 0.02779 0.02856 ++ {0.0} {} {859.CG2} 20.71565 0.30320 0.31017 ++ {0.0} {} 0.0 15.6369 0 {} 0 >>32 {891.HG} 0.91306 0.03345 0.04209 ++ {0.0} {} {891.CG} 25.80539 0.24153 0.32019 ++ {0.0} {} 0.0 44.2476 0 {} 0 >>33 {891.HD11} 0.99613 0.03245 0.03884 ++ {0.0} {} {891.CD1} 22.73370 0.38190 0.45201 ++ {0.0} {} 0.0 43.3068 0 {} 0 >>34 {790.HD11} 0.98336 0.03120 0.04581 ++ {0.0} {} {790.CD1} 23.64128 0.35506 0.50019 ++ {0.0} {} 0.0 80.4076 0 {} 0 >>35 {790.HD21} 0.95603 0.02139 0.04605 ++ {0.0} {} {790.CD2} 24.38160 0.20234 0.37224 ++ {0.0} {} 0.0 118.1800 0 {} 0 >>36 {846.HE1} 2.02970 0.01732 0.04121 ++ {0.0} {} {846.CE} 16.79366 0.19328 0.54727 ++ {0.0} {} 0.0 -204.4790 0 {} 0 >>37 {810.HE1} 2.01146 0.01732 0.04121 ++ {0.0} {} {810.CE} 16.42249 0.19328 0.54727 ++ {0.0} {} 0.0 -204.4790 0 {} 0 >>38 {785.HE1} 2.11440 0.01982 0.04636 ++ {0.0} {} {785.CE} 17.08008 0.24541 0.55382 ++ {0.0} {} 0.0 -522.3780 0 {} 0 >>39 {825.HE1} 2.10983 0.01982 0.04636 ++ {0.0} {} {825.CE} 17.25683 0.24541 0.55382 ++ {0.0} {} 0.0 -522.3780 0 {} 0 >>40 {837.HD11} 0.04018 0.03216 0.06255 ++ {0.0} {} {837.CD1} 23.39497 0.18037 0.33727 ++ {0.0} {} 0.0 60.1236 0 {} 0 >>41 {837.CD2} 0.32396 0.03506 0.06479 ++ {0.0} {} {837.HD21} 25.68690 0.22681 0.48363 ++ {0.0} {} 0.0 47.3791 0 {} 0 >>42 {828.HD21} 0.74920 0.02657 0.04996 ++ {0.0} {} {828.CD2} 24.27414 0.35810 0.53110 ++ {0.0} {} 0.0 36.0124 0 {} 0 >>43 {828.HD11} 0.54282 0.03535 0.05952 ++ {0.0} {} {828.CD1} 25.59363 0.21764 0.39946 ++ {0.0} {} 0.0 26.8877 0 {} 0 >>44 {845.HD11} 1.07662 0.02769 0.04239 ++ {0.0} {} {845.CD1} 25.18075 0.25545 0.41228 ++ {0.0} {} 0.0 85.0256 0 {} 0 >>45 {845.HD21} 1.00250 0.02769 0.04239 ++ {0.0} {} {845.CD2} 25.11716 0.25545 0.41228 ++ {0.0} {} 0.0 85.0256 0 {} 0 >>46 {875.HD11} 1.11111 0.03039 0.04787 ++ {0.0} {} {875.CD1} 23.48293 0.35580 0.50102 ++ {0.0} {} 0.0 25.5270 0 {} 0 >>47 {875.HG} 0.89098 0.02877 0.06527 ++ {0.0} {} {875.CG} 27.75128 0.20908 0.40159 ++ {0.0} {} 0.0 19.2372 0 {} 0 >>48 {859.HG11} 0.86066 0.02942 0.04952 ++ {0.0} {} {859.CG1} 21.08926 0.19429 0.35289 ++ {0.0} {} 0.0 107.4310 0 {} 0 >>49 {861.HG2} 1.13879 0.02522 0.04896 ++ {0.0} {} {861.CG} 24.79656 0.20216 0.18332 ++ {0.0} {} 0.0 -7.1552 0 {} 0 >>50 {858.HG2} 0.83422 0.02903 0.05380 ++ {0.0} {} {858.CG} 24.04692 0.18323 0.34375 ++ {0.0} {} 0.0 74.8521 0 {} 0 >>51 {} 0.74612 0.03379 0.06695 ++ {0.0} {} {} 25.78984 0.25175 0.52041 ++ {0.0} {} 0.0 56.5291 0 {} 0 >>52 {827.CD1} 1.35159 0.02588 0.04863 ++ {0.0} {} {827.HD11} 23.82142 0.24487 0.46872 ++ {0.0} {} 0.0 44.5961 0 {} 0 >>53 {877.HG} 1.13293 0.03669 0.04371 ++ {0.0} {} {877.CG} 24.27343 0.34774 0.40636 ++ {0.0} {} 0.0 13.3344 0 {} 0 >>54 {877.HD11} 0.65573 0.04443 0.04490 ++ {0.0} {} {877.CD1} 26.09414 0.30116 0.30583 ++ {0.0} {} 0.0 9.9315 0 {} 0 >>55 {886.HD11} 0.56113 0.03535 0.05952 ++ {0.0} {} {886.CD1} 25.82910 0.21764 0.39946 ++ {0.0} {} 0.0 26.8877 0 {} 0 >>56 {827.HD21} 1.20329 0.03113 0.04730 ++ {0.0} {} {827.CD2} 27.69307 0.26022 0.42385 ++ {0.0} {} 0.0 36.3609 0 {} 0 >>57 {865.HG} 1.04270 0.02949 0.06295 ++ {0.0} {} {865.CG} 25.51691 0.25545 0.48986 ++ {0.0} {} 0.0 85.0256 0 {} 0 >>58 {} 0.98575 0.02640 0.05056 ++ {0.0} {} {} 25.31029 0.25203 0.53773 ++ {0.0} {} 0.0 126.9975 0 {} 0 >>59 {886.HG} 1.47281 0.03536 0.06710 ++ {0.0} {} {886.CG} 29.98240 0.21444 0.41588 ++ {0.0} {} 0.0 21.2955 0 {} 0 >>60 {837.HG} 1.16838 0.04156 0.04173 ++ {0.0} {} {837.CG} 26.46495 0.23647 0.23789 ++ {0.0} {} 0.0 4.0289 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(N) 1 . 3845 Hz . . . . . . 27477 5 >> 2 . . C 13 C 1 . 12000 Hz . . . . . . 27477 5 >> >> stop_ >> >> loop_ >> _Spectral_peak_software.Software_ID >> _Spectral_peak_software.Software_label >> _Spectral_peak_software.Method_ID >> _Spectral_peak_software.Method_label >> _Spectral_peak_software.Entry_ID >> _Spectral_peak_software.Spectral_peak_list_ID >> >> 1 $NMRView . . 27477 5 >> >> stop_ >> >>save_ >> ; save_ save_hnca _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $NMRView stop_ _Experiment_label '3D HNCA' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H(N) 2 C CA 3 N (H)N stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_hnca >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode hnca >> _Spectral_peak_list.Entry_ID 27477 >> _Spectral_peak_list.ID 6 >> _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 9 >> _Spectral_peak_list.Experiment_name '3D HNCA' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>label dataset sw sf >>HN C13 N15 >>Itch-Clobe_hnca.nv >>3061.7199707 4500.0 1949.98303223 >>599.293029785 150.699996948 60.733001709 >>HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 >>0 {857.H} 9.42936 0.05575 0.07965 ++ {0.0} {i.hn} {857.ca} 53.20325 0.12248 0.17496 ++ {0.0} {i-1,i.ca} {857.N} 128.79826 2.04331 2.90590 ++ {0.0} {i.n} 0.0 1.2766 1 {} 0 >>1 {876.H} 9.35497 0.04230 0.12516 ++ {0.0} {i.hn} {876.ca} 53.02972 0.57678 0.88147 ++ {0.0} {i.ca} {876.N} 129.61960 1.61043 2.68021 ++ {0.0} {i.n} 0.0 2.1974 1 {} 0 >>2 {789.H} 9.21673 0.03556 0.04941 ++ {0.0} {i.hn} {788.ca} 61.79315 0.41011 0.53076 ++ {0.0} {i-1.ca} {789.N} 129.40025 1.36759 1.76241 ++ {0.0} {i.n} 0.0 1.0371 1 {} 0 >>3 {789.H} 9.21379 0.05712 0.10167 ++ {0.0} {i.hn} {789.ca} 53.34305 0.54112 0.84056 ++ {0.0} {i.ca} {789.N} 129.36110 1.66185 2.56787 ++ {0.0} {i.n} 0.0 1.6220 1 {} 0 >>4 {875.H} 9.12009 0.04508 0.05087 ++ {0.0} {i.hn} {874.CA} 54.19526 0.50354 0.57561 ++ {0.0} {i-1.ca} {875.N} 129.41689 1.59482 1.89092 ++ {0.0} {i.n} 0.0 0.9059 1 {} 0 >>5 {875.H} 9.12045 0.04012 0.08253 ++ {0.0} {i.hn} {875.ca} 53.06908 0.60535 0.83447 ++ {0.0} {i.ca} {875.N} 129.41013 1.59432 2.41607 ++ {0.0} {i.n} 0.0 1.5224 1 {} 0 >>6 {857.H} 9.42936 0.05575 0.07965 ++ {0.0} {i.hn} {857.ca} 53.20325 0.12248 0.17496 ++ {0.0} {i-1,i.ca} {857.N} 128.79826 2.04331 2.90590 ++ {0.0} {i.n} 0.0 1.2766 1 {} 0 >>7 {857.H} 9.43502 0.02288 0.03269 ++ {0.0} {i.hn} {856.CA} 60.26435 0.24298 0.34712 ++ {0.0} {i-1.ca} {857.N} 128.05850 1.39065 0.87048 ++ {0.0} {i.n} 0.0 0.5369 1 {} 0 >>8 {877.H} 9.01709 0.03057 0.03813 ++ {0.0} {i.hn} {} 52.95734 0.36493 0.54664 ++ {0.0} {i-1.ca} {877.N} 127.67782 1.33171 1.75498 ++ {0.0} {i.n} 0.0 1.0814 1 {} 0 >>9 {877.H} 9.01458 0.03092 0.03612 ++ {0.0} {i.hn} {877.CA} 50.55856 0.30836 0.37247 ++ {0.0} {i.ca} {877.N} 127.54781 1.45662 1.76067 ++ {0.0} {i.n} 0.0 0.9323 1 {} 0 >>10 {790.H} 8.76629 0.03918 0.06276 ++ {0.0} {i.hn} {} 58.10940 0.51596 0.74717 ++ {0.0} {i.ca} {790.N} 126.37727 1.50738 2.50737 ++ {0.0} {i.n} 0.0 2.1916 1 {} 0 >>11 {853.H} 8.52220 0.03033 0.06970 ++ {0.0} {i.hn} {853.CA} 58.14550 0.54369 0.84410 ++ {0.0} {i.ca} {853.N} 126.57630 1.55620 2.64280 ++ {0.0} {i.n} 0.0 2.4447 1 {} 0 >>12 {853.H} 8.51947 0.04801 0.05563 ++ {0.0} {i.hn} {852.CA} 55.63520 0.50764 0.58055 ++ {0.0} {i-1.ca} {853.N} 126.67924 1.83441 2.23348 ++ {0.0} {i.n} 0.0 0.9428 1 {} 0 >>13 {903.H} 8.12970 0.03432 0.08143 ++ {0.0} {i.hn} {903.CA} 58.19664 0.48499 1.09284 ++ {0.0} {i.ca} {903.N} 127.65495 1.54374 3.02113 ++ {0.0} {i.n} 0.0 17.1641 1 {} 0 >>14 {903.H} 8.13032 0.03419 0.06825 ++ {0.0} {i.hn} {902.ca} 55.74076 0.50424 1.00302 ++ {0.0} {i-1.ca} {903.N} 127.64417 1.56762 2.97285 ++ {0.0} {i.n} 0.0 7.1211 1 {} 0 >>15 {858.H} 7.21000 0.04322 0.05700 ++ {0.0} {i.hn} {} 57.16083 0.56429 0.71674 ++ {0.0} {i.ca} {858.N} 126.50883 1.29996 1.81598 ++ {0.0} {i.n} 0.0 0.9786 1 {} 0 >>16 {858.H} 7.20716 0.05053 0.05202 ++ {0.0} {i.hn} {} 53.09293 0.47177 0.48661 ++ {0.0} {i-1.ca} {858.N} 126.45102 1.48587 1.59126 ++ {0.0} {i.n} 0.0 0.6352 1 {} 0 >>17 {837.H} 8.28889 0.04185 0.08112 ++ {0.0} {i.hn} {837.CA} 51.82090 0.61333 1.04794 ++ {0.0} {i.ca} {837.N} 125.37274 1.65419 3.03013 ++ {0.0} {i.n} 0.0 3.5085 1 {} 0 >>18 {837.H} 8.28808 0.03828 0.06731 ++ {0.0} {i.hn} {836.ca} 55.11661 0.43341 0.69433 ++ {0.0} {i-1.ca} {837.N} 125.07393 1.60540 2.66890 ++ {0.0} {i.n} 0.0 1.7484 1 {} 0 >>19 {790.H} 8.75719 0.02037 0.04414 ++ {0.0} {i.hn} {789.CA} 53.34208 0.35617 0.55998 ++ {0.0} {i-1.ca} {790.N} 126.39922 1.29019 2.14183 ++ {0.0} {i.n} 0.0 1.7362 1 {} 0 >>20 {807.H} 9.10322 0.03404 0.05710 ++ {0.0} {i.hn} {807.ca} 59.42947 0.59166 0.81574 ++ {0.0} {i.ca} {807.N} 126.26844 1.56607 2.42340 ++ {0.0} {i.n} 0.0 1.3041 1 {} 0 >>21 {807.H} 9.09878 0.04153 0.05624 ++ {0.0} {i.hn} {} 60.38672 0.50660 0.70927 ++ {0.0} {i-1.ca} {807.N} 126.24753 1.72812 2.43371 ++ {0.0} {i.n} 0.0 0.9974 1 {} 0 >>22 {852.H} 8.43352 0.03677 0.06098 ++ {0.0} {i.hn} {} 64.65097 0.49068 0.66032 ++ {0.0} {i-1.ca} {852.N} 124.97887 1.46640 2.11012 ++ {0.0} {i.n} 0.0 1.0519 1 {} 0 >>23 {786.H} 8.42398 0.03553 0.16960 ++ {0.0} {i.hn} {786.ca} 55.67399 0.50146 1.42502 ++ {0.0} {i-1,i.ca} {786.N} 122.42765 1.69036 2.41480 ++ {0.0} {i.n} 0.0 12.2125 1 {} 0 >>24 {859.H} 6.53613 0.03543 0.04210 ++ {0.0} {i.hn} {859.ca} 60.11056 0.29938 0.37948 ++ {0.0} {i-1,i.ca} {859.N} 124.83772 1.38486 1.77747 ++ {0.0} {i.n} 0.0 0.8237 1 {} 0 >>25 {843.H} 9.35995 0.03817 0.07326 ++ {0.0} {i.hn} {843.CA} 55.24383 0.53820 0.98829 ++ {0.0} {i.ca} {843.N} 123.57353 1.61150 2.85267 ++ {0.0} {i.n} 0.0 2.5681 1 {} 0 >>26 {843.H} 9.36708 0.03324 0.03684 ++ {0.0} {i.hn} {842.ca} 63.22199 0.47536 0.50444 ++ {0.0} {i-1.ca} {843.N} 124.23390 1.50049 1.76199 ++ {0.0} {i.n} 0.0 0.7147 1 {} 0 >>27 {846.H} 9.03560 0.02980 0.04370 ++ {0.0} {i.hn} {} 56.70834 0.50232 0.62506 ++ {0.0} {i-1.ca} {846.N} 123.29575 1.57054 2.09814 ++ {0.0} {i.n} 0.0 0.8887 1 {} 0 >>28 {846.H} 9.03277 0.03734 0.10841 ++ {0.0} {i.hn} {846.ca} 53.90749 0.54295 0.84295 ++ {0.0} {i.ca} {846.N} 123.29913 1.43120 2.42495 ++ {0.0} {i.n} 0.0 1.9309 1 {} 0 >>29 {898.H} 8.39302 0.03679 0.10323 ++ {0.0} {i.hn} {898.CA} 57.11628 0.48686 0.89712 ++ {0.0} {i.ca} {898.N} 123.04630 1.58713 3.09379 ++ {0.0} {i.n} 0.0 11.6404 1 {} 0 >>30 {788.H} 8.40219 0.03578 0.09650 ++ {0.0} {i.hn} {788.ca} 61.75082 0.58795 0.99147 ++ {0.0} {i.ca} {788.N} 124.55886 1.43337 2.68503 ++ {0.0} {i.n} 0.0 4.6552 1 {} 0 >>31 {880.H} 8.29900 0.04526 0.10241 ++ {0.0} {i.hn} {880.ca} 59.40009 0.44139 0.89450 ++ {0.0} {i.ca} {880.N} 123.71336 1.87682 4.81612 ++ {0.0} {i.n} 0.0 2.1752 1 {} 0 >>32 {854.H} 9.40584 0.04469 0.09240 ++ {0.0} {i.hn} {854.CA} 58.83651 0.59063 0.91629 ++ {0.0} {i.ca} {854.N} 123.00785 1.59580 2.64347 ++ {0.0} {i.n} 0.0 1.7182 1 {} 0 >>33 {854.H} 9.40413 0.04145 0.06452 ++ {0.0} {i.hn} {853.CA} 58.16979 0.36743 0.52489 ++ {0.0} {i-1.ca} {854.N} 122.93596 1.40805 1.91124 ++ {0.0} {i.n} 0.0 0.9184 1 {} 0 >>34 {800.H} 9.12183 0.03793 0.06738 ++ {0.0} {i.hn} {799.ca} 55.87968 0.61238 0.87482 ++ {0.0} {i-1.ca} {800.N} 122.97072 1.45621 2.42156 ++ {0.0} {i.n} 0.0 1.7508 1 {} 0 >>35 {800.H} 9.12372 0.03831 0.07324 ++ {0.0} {i.hn} {800.CA} 55.10817 0.45754 0.87105 ++ {0.0} {i.ca} {800.N} 122.98741 1.42942 2.47830 ++ {0.0} {i.n} 0.0 2.2168 1 {} 0 >>36 {829.H} 8.77977 0.05430 0.06074 ++ {0.0} {i.hn} {} 57.22058 0.53351 0.57791 ++ {0.0} {i.ca} {829.N} 123.04730 1.40145 1.58632 ++ {0.0} {i.n} 0.0 0.6798 1 {} 0 >>37 {839.H} 8.68736 0.03821 0.08002 ++ {0.0} {i.hn} {} 62.03842 0.39323 0.84316 ++ {0.0} {i-1.ca} {839.N} 123.05798 1.48766 2.70885 ++ {0.0} {i.n} 0.0 3.2948 1 {} 0 >>38 {839.H} 8.68723 0.03850 0.07794 ++ {0.0} {i.hn} {839.ca} 65.61958 0.57865 1.03704 ++ {0.0} {i.ca} {839.N} 123.03065 1.61641 3.00641 ++ {0.0} {i.n} 0.0 4.2133 1 {} 0 >>39 {812.H} 8.46847 0.04265 0.06717 ++ {0.0} {i.hn} {812.ca} 63.07681 0.60829 0.89816 ++ {0.0} {i.ca} {812.N} 122.74174 1.61817 2.77049 ++ {0.0} {i.n} 0.0 2.0500 1 {} 0 >>40 {898.H} 8.39135 0.03791 0.06772 ++ {0.0} {i.hn} {897.ca} 62.61777 0.60977 1.02669 ++ {0.0} {i-1.ca} {898.N} 123.02126 1.56143 2.84398 ++ {0.0} {i.n} 0.0 3.3042 1 {} 0 >>41 {814.H} 8.20244 0.03327 0.07992 ++ {0.0} {i.hn} {} 59.53424 0.60401 1.06085 ++ {0.0} {i.ca} {814.N} 122.76530 1.63246 3.01412 ++ {0.0} {i.n} 0.0 3.8414 1 {} 0 >>42 {792.H} 7.86673 0.04037 0.05386 ++ {0.0} {i.hn} {} 56.48771 0.63033 0.79481 ++ {0.0} {i-1.ca} {792.N} 121.68182 1.60074 2.07838 ++ {0.0} {i.n} 0.0 0.8411 1 {} 0 >>43 {836.H} 7.75358 0.04303 0.06945 ++ {0.0} {i.hn} {} 61.74705 0.35473 0.56733 ++ {0.0} {i-1,i.ca} {836.N} 121.53342 1.52491 2.56858 ++ {0.0} {i.n} 0.0 1.8700 1 {} 0 >>44 {836.H} 7.75688 0.03284 0.05562 ++ {0.0} {i.hn} {} 56.22506 0.53568 0.81843 ++ {0.0} {i-1,i.ca} {836.N} 121.45512 1.71107 2.78521 ++ {0.0} {i.n} 0.0 1.5855 1 {} 0 >>45 {797.H} 6.85851 0.03314 0.09438 ++ {0.0} {i.hn} {797.ca} 51.18731 0.49909 1.14435 ++ {0.0} {i.ca} {797.N} 121.45088 1.58271 3.04881 ++ {0.0} {i.n} 0.0 8.0094 1 {} 0 >>46 {830.H} 8.82469 0.04296 0.10241 ++ {0.0} {i.hn} {830.CA} 60.43646 0.53018 0.85350 ++ {0.0} {i.ca} {830.N} 122.83011 1.55717 2.72352 ++ {0.0} {i.n} 0.0 2.3514 1 {} 0 >>47 {815.H} 8.74204 0.04580 0.09504 ++ {0.0} {i.hn} {815.ca} 60.62081 0.54456 0.99292 ++ {0.0} {i.ca} {815.N} 122.99012 1.54865 2.75114 ++ {0.0} {i.n} 0.0 2.6403 1 {} 0 >>48 {829.H} 8.78656 0.05235 0.12516 ++ {0.0} {i.hn} {} 59.01718 0.57729 1.10053 ++ {0.0} {i-1.ca} {829.N} 123.02251 1.63358 3.07301 ++ {0.0} {i.n} 0.0 4.9658 1 {} 0 >>49 {828.H} 8.69656 0.04352 0.09180 ++ {0.0} {i.hn} {828.ca} 58.92324 0.69332 1.24980 ++ {0.0} {i.ca} {828.N} 121.46967 2.27897 5.56414 ++ {0.0} {i.n} 0.0 3.2189 1 {} 0 >>50 {812.H} 8.47289 0.04687 0.05772 ++ {0.0} {i.hn} {811.ca} 57.75110 0.40470 0.48829 ++ {0.0} {i-1.ca} {812.N} 122.79440 1.42500 2.00168 ++ {0.0} {i.n} 0.0 0.9914 1 {} 0 >>51 {797.H} 6.85899 0.03230 0.05164 ++ {0.0} {i.hn} {796.ca} 56.09040 0.62486 0.94464 ++ {0.0} {i-1.ca} {797.N} 121.41978 1.58112 2.54692 ++ {0.0} {i.n} 0.0 1.5165 1 {} 0 >>52 {836.H} 7.75192 0.04512 0.10724 ++ {0.0} {i.hn} {836.ca} 55.08960 0.53482 1.10205 ++ {0.0} {i-1,i.ca} {836.N} 121.15023 1.60160 3.05890 ++ {0.0} {i.n} 0.0 6.5502 1 {} 0 >>53 {895.H} 7.68837 0.03381 0.08778 ++ {0.0} {i.hn} {895.CA} 57.73694 0.35702 0.80341 ++ {0.0} {i.ca} {895.N} 121.25123 1.45867 2.70182 ++ {0.0} {i.n} 0.0 3.9942 1 {} 0 >>54 {803.H} 8.83338 0.04042 0.08280 ++ {0.0} {i.hn} {803.CA} 50.20012 0.45224 0.91439 ++ {0.0} {i.ca} {803.N} 121.19810 1.54850 2.79505 ++ {0.0} {i.n} 0.0 3.0265 1 {} 0 >>55 {798.H} 8.88061 0.04171 0.05772 ++ {0.0} {i.hn} {797.ca} 51.23576 0.42420 0.56454 ++ {0.0} {i-1.ca} {798.N} 121.20238 1.44205 2.14459 ++ {0.0} {i.n} 0.0 1.1508 1 {} 0 >>56 {803.H} 8.83435 0.04503 0.06168 ++ {0.0} {i.hn} {} 56.57996 0.53803 0.66883 ++ {0.0} {i-1.ca} {803.N} 121.13142 1.52598 2.08181 ++ {0.0} {i.n} 0.0 0.9283 1 {} 0 >>57 {798.H} 8.88821 0.03034 0.08621 ++ {0.0} {i.hn} {798.ca} 59.18924 0.54285 0.82392 ++ {0.0} {i.ca} {798.N} 121.08131 1.85495 3.07491 ++ {0.0} {i.n} 0.0 1.7240 1 {} 0 >>58 {902.H} 8.15846 0.02813 0.07965 ++ {0.0} {i.hn} {901.ca} 45.45933 0.46219 0.91441 ++ {0.0} {i-1.ca} {902.N} 119.85426 1.59443 3.08512 ++ {0.0} {i.n} 0.0 9.0701 1 {} 0 >>59 {785.H} 8.23658 0.02503 0.07965 ++ {0.0} {i.hn} {784.ca} 45.37885 0.48992 0.90770 ++ {0.0} {i-1.ca} {785.N} 119.83819 1.58042 3.06414 ++ {0.0} {i.n} 0.0 9.6451 1 {} 0 >>60 {900.H} 8.11505 0.04377 0.10844 ++ {0.0} {i.hn} {900.ca} 57.94888 0.58557 1.26503 ++ {0.0} {i.ca} {900.N} 119.85880 1.60051 3.13389 ++ {0.0} {i.n} 0.0 14.0725 1 {} 0 >>61 {902.H} 8.15981 0.04383 0.08775 ++ {0.0} {i.hn} {902.ca} 55.75226 0.54443 1.26033 ++ {0.0} {i.ca} {902.N} 119.82119 1.57044 3.09490 ++ {0.0} {i.n} 0.0 20.1551 1 {} 0 >>62 {785.H} 8.23805 0.04653 0.10241 ++ {0.0} {i.hn} {785.ca} 55.51689 0.55711 1.24698 ++ {0.0} {i.ca} {785.N} 119.84245 1.59760 3.15189 ++ {0.0} {i.n} 0.0 21.7643 1 {} 0 >>63 {799.H} 8.33614 0.04808 0.12516 ++ {0.0} {i.hn} {799.ca} 55.85786 0.56914 1.15916 ++ {0.0} {i.ca} {799.N} 121.46543 1.71282 3.18328 ++ {0.0} {i.n} 0.0 4.1709 1 {} 0 >>64 {855.H} 8.48481 0.02834 0.06002 ++ {0.0} {i.hn} {854.CA} 58.86314 0.44603 0.62250 ++ {0.0} {i-1.ca} {855.N} 121.43207 1.70537 2.66976 ++ {0.0} {i.n} 0.0 1.3583 1 {} 0 >>65 {895.H} 7.68611 0.03874 0.05243 ++ {0.0} {i.hn} {894.ca} 63.56359 0.44629 0.59094 ++ {0.0} {i-1.ca} {895.N} 121.21386 1.47879 2.04285 ++ {0.0} {i.n} 0.0 0.9541 1 {} 0 >>66 {806.H} 7.75447 0.04072 0.10553 ++ {0.0} {i.hn} {806.ca} 60.24574 0.53936 1.26034 ++ {0.0} {i.ca} {806.N} 119.86913 1.55052 2.97804 ++ {0.0} {i.n} 0.0 7.4389 1 {} 0 >>67 {826.H} 7.98336 0.03578 0.08794 ++ {0.0} {i.hn} {826.CA} 59.20860 0.53210 1.22079 ++ {0.0} {i.ca} {826.N} 119.84279 1.59493 3.02712 ++ {0.0} {i.n} 0.0 5.7835 1 {} 0 >>68 {822.H} 8.40239 0.03301 0.12721 ++ {0.0} {i.hn} {} 60.21815 0.29638 1.45804 ++ {0.0} {i.ca} {822.N} 119.69955 1.25804 2.39308 ++ {0.0} {i.n} 0.0 6.0362 1 {} 0 >>69 {845.H} 6.68327 0.04075 0.09330 ++ {0.0} {i.hn} {845.ca} 56.78861 0.49286 1.17721 ++ {0.0} {i.ca} {845.N} 119.87016 1.56033 2.95069 ++ {0.0} {i.n} 0.0 5.4178 1 {} 0 >>70 {842.H} 9.43684 0.04481 0.06082 ++ {0.0} {i.hn} {841.ca} 44.69859 0.45622 0.63455 ++ {0.0} {i-1.ca} {842.N} 118.58072 1.61210 2.45648 ++ {0.0} {i.n} 0.0 1.2392 1 {} 0 >>71 {842.H} 9.44575 0.06067 0.08106 ++ {0.0} {i.hn} {842.ca} 63.24269 0.49691 0.67962 ++ {0.0} {i.ca} {842.N} 118.42544 1.58736 2.45440 ++ {0.0} {i.n} 0.0 1.3005 1 {} 0 >>72 {870.H} 9.04255 0.03882 0.07695 ++ {0.0} {i.hn} {870.CA} 65.21534 0.47564 0.73877 ++ {0.0} {i.ca} {870.N} 119.62865 1.53030 2.56828 ++ {0.0} {i.n} 0.0 1.8344 1 {} 0 >>73 {870.H} 9.04256 0.02841 0.04144 ++ {0.0} {i.hn} {869.ca} 53.37614 0.49122 0.67183 ++ {0.0} {i-1.ca} {870.N} 119.55759 1.36572 2.06164 ++ {0.0} {i.n} 0.0 1.2034 1 {} 0 >>74 {804.H} 8.98505 0.03726 0.08070 ++ {0.0} {i.hn} {804.ca} 58.33986 0.52332 0.91755 ++ {0.0} {i.ca} {804.N} 119.77538 1.55114 2.83402 ++ {0.0} {i.n} 0.0 3.4125 1 {} 0 >>75 {804.H} 8.98448 0.03767 0.07595 ++ {0.0} {i.hn} {803.ca} 50.13409 0.44831 0.80370 ++ {0.0} {i-1.ca} {804.N} 119.79524 1.61789 2.84061 ++ {0.0} {i.n} 0.0 2.4162 1 {} 0 >>76 {801.H} 9.18081 0.04121 0.04802 ++ {0.0} {i.hn} {} 58.22786 0.54842 0.60212 ++ {0.0} {i.ca} {801.N} 118.64077 1.65566 1.87147 ++ {0.0} {i.n} 0.0 0.6786 1 {} 0 >>77 {801.H} 9.16716 0.02539 0.02868 ++ {0.0} {i.hn} {800.ca} 55.14971 0.39498 0.49213 ++ {0.0} {i-1.ca} {801.N} 119.57432 1.51706 1.67647 ++ {0.0} {i.n} 0.0 0.6595 1 {} 0 >>78 {824.H} 8.70276 0.03736 0.08671 ++ {0.0} {i.hn} {824.ca} 61.04932 0.59380 0.97608 ++ {0.0} {i.ca} {824.N} 119.85993 1.62549 2.96514 ++ {0.0} {i.n} 0.0 3.3562 1 {} 0 >>79 {824.H} 8.70246 0.03534 0.05863 ++ {0.0} {i.hn} {} 59.71429 0.53073 0.75818 ++ {0.0} {i-1.ca} {824.N} 119.84933 1.73330 2.63818 ++ {0.0} {i.n} 0.0 1.2348 1 {} 0 >>80 {811.H} 8.65086 0.04908 0.09082 ++ {0.0} {i.hn} {811.ca} 57.78199 0.47071 1.12544 ++ {0.0} {i.ca} {811.N} 119.69754 1.48656 2.71588 ++ {0.0} {i.n} 0.0 3.4106 1 {} 0 >>81 {822.H} 8.40391 0.03081 0.07321 ++ {0.0} {i.hn} {821.ca} 57.82534 0.25991 0.40933 ++ {0.0} {i-1.ca} {822.N} 119.70023 1.28936 2.32102 ++ {0.0} {i.n} 0.0 2.9528 1 {} 0 >>82 {890.H} 8.30212 0.04318 0.12736 ++ {0.0} {i.hn} {890.CA} 58.03424 0.51570 1.40803 ++ {0.0} {i.ca} {890.N} 119.68182 1.42290 2.64313 ++ {0.0} {i.n} 0.0 4.1435 1 {} 0 >>83 {871.H} 8.23388 0.03525 0.08976 ++ {0.0} {i.hn} {871.ca} 60.16315 0.53051 1.00711 ++ {0.0} {i.ca} {871.N} 118.35996 2.71290 3.87558 ++ {0.0} {i.n} 0.0 5.6728 1 {} 0 >>84 {814.H} 8.20244 0.03327 0.07992 ++ {0.0} {i.hn} {813.ca} 59.53424 0.60401 1.06085 ++ {0.0} {i-1.ca} {814.N} 122.76530 1.63246 3.01412 ++ {0.0} {i.n} 0.0 3.8414 1 {} 0 >>85 {885.H} 7.60387 0.04943 0.07098 ++ {0.0} {i.hn} {} 60.33467 0.77568 1.10811 ++ {0.0} {i-1,i.ca} {885.N} 119.78237 1.54785 2.40848 ++ {0.0} {i.n} 0.0 1.3292 1 {} 0 >>86 {885.H} 7.60176 0.05315 0.13392 ++ {0.0} {i.hn} {} 58.93929 0.82257 1.17509 ++ {0.0} {i-1,i.ca} {885.N} 119.73270 1.48689 2.79362 ++ {0.0} {i.n} 0.0 4.8707 1 {} 0 >>87 {886.H} 7.17358 0.05474 0.09504 ++ {0.0} {i.hn} {886.CA} 59.47763 0.51155 0.86275 ++ {0.0} {i.ca} {886.N} 119.85170 1.53791 2.66310 ++ {0.0} {i.n} 0.0 2.1992 1 {} 0 >>88 {886.H} 7.16695 0.03140 0.04038 ++ {0.0} {i.hn} {} 58.77678 0.36743 0.52489 ++ {0.0} {i-1.ca} {886.N} 119.83826 1.58275 2.11690 ++ {0.0} {i.n} 0.0 0.8908 1 {} 0 >>89 {845.H} 6.68183 0.04252 0.05072 ++ {0.0} {i.hn} {844.ca} 53.22742 0.52490 0.64437 ++ {0.0} {i-1.ca} {845.N} 119.79969 1.66067 2.12726 ++ {0.0} {i.n} 0.0 0.8208 1 {} 0 >>90 {896.H} 7.76431 0.04912 0.10435 ++ {0.0} {i.hn} {896.ca} 57.02314 0.89808 1.30339 ++ {0.0} {i.ca} {896.N} 119.47607 1.52697 2.79864 ++ {0.0} {i.n} 0.0 3.5299 1 {} 0 >>91 {893.H} 7.81199 0.03709 0.05419 ++ {0.0} {i.hn} {892.ca} 61.14349 0.43578 0.69754 ++ {0.0} {i-1.ca} {893.N} 119.79498 1.68673 2.65399 ++ {0.0} {i.n} 0.0 1.3836 1 {} 0 >>92 {893.H} 7.81288 0.03952 0.10241 ++ {0.0} {i.hn} {893.ca} 54.74745 0.55283 1.11547 ++ {0.0} {i.ca} {893.N} 119.86507 1.66797 3.10517 ++ {0.0} {i.n} 0.0 4.2656 1 {} 0 >>93 {869.H} 8.90081 0.05791 0.12084 ++ {0.0} {i.hn} {869.ca} 53.39179 0.58095 1.03685 ++ {0.0} {i.ca} {869.N} 118.31849 1.50406 2.56216 ++ {0.0} {i.n} 0.0 1.9904 1 {} 0 >>94 {869.H} 8.89297 0.03766 0.07011 ++ {0.0} {i.hn} {868.ca} 55.26163 0.41071 0.62456 ++ {0.0} {i-1.ca} {869.N} 118.30709 1.34304 2.27433 ++ {0.0} {i.n} 0.0 1.9250 1 {} 0 >>95 {862.H} 8.95655 0.02963 0.05802 ++ {0.0} {i.hn} {} 53.66991 0.66320 0.91968 ++ {0.0} {i-1.ca} {862.N} 118.02966 1.55722 2.36038 ++ {0.0} {i.n} 0.0 1.2187 1 {} 0 >>96 {849.H} 8.83906 0.03482 0.05969 ++ {0.0} {i.hn} {848.ca} 61.29126 0.47124 0.70285 ++ {0.0} {i-1.ca} {849.N} 118.10925 1.44183 2.29567 ++ {0.0} {i.n} 0.0 1.4472 1 {} 0 >>97 {862.H} 8.95040 0.03117 0.05690 ++ {0.0} {i.hn} {} 59.19305 0.34021 0.66802 ++ {0.0} {i.ca} {862.N} 118.03630 1.62377 2.67704 ++ {0.0} {i.n} 0.0 1.6798 1 {} 0 >>98 {871.H} 8.23419 0.02870 0.04077 ++ {0.0} {i.hn} {870.ca} 65.20136 0.41045 0.57452 ++ {0.0} {i-1.ca} {871.N} 118.13928 1.53338 2.20505 ++ {0.0} {i.n} 0.0 1.0502 1 {} 0 >>99 {816.H} 8.03359 0.05401 0.10503 ++ {0.0} {i.hn} {816.ca} 66.55981 0.52405 0.94116 ++ {0.0} {i.ca} {816.N} 118.09940 1.51855 2.73992 ++ {0.0} {i.n} 0.0 3.0156 1 {} 0 >>100 {817.H} 7.82202 0.03545 0.04349 ++ {0.0} {i.hn} {816.ca} 66.60782 0.51799 0.61638 ++ {0.0} {i-1.ca} {817.N} 117.75744 1.52296 1.97175 ++ {0.0} {i.n} 0.0 0.8367 1 {} 0 >>101 {867.H} 8.13970 0.05422 0.07004 ++ {0.0} {i.hn} {} 62.84332 0.62507 0.86395 ++ {0.0} {i-1.ca} {867.N} 117.84747 1.70169 2.44582 ++ {0.0} {i.n} 0.0 1.0488 1 {} 0 >>102 {813.H} 8.09128 0.04843 0.05651 ++ {0.0} {i.hn} {812.ca} 63.03776 0.48517 0.57062 ++ {0.0} {i-1.ca} {813.N} 117.04234 1.57118 1.91182 ++ {0.0} {i.n} 0.0 0.7535 1 {} 0 >>103 {816.H} 8.03772 0.03801 0.05621 ++ {0.0} {i.hn} {815.ca} 60.58973 0.51632 0.73984 ++ {0.0} {i-1.ca} {816.N} 118.13316 1.45850 2.18102 ++ {0.0} {i.n} 0.0 1.1695 1 {} 0 >>104 {813.H} 8.09736 0.04581 0.07965 ++ {0.0} {i.hn} {813.ca} 59.55407 0.59371 1.01539 ++ {0.0} {i.ca} {813.N} 116.89826 2.64776 3.78252 ++ {0.0} {i.n} 0.0 2.8505 1 {} 0 >>105 {867.H} 8.14832 0.05934 0.09941 ++ {0.0} {i.hn} {867.ca} 54.72433 0.46551 0.76332 ++ {0.0} {i.ca} {867.N} 117.95894 1.47582 2.60322 ++ {0.0} {i.n} 0.0 2.4998 1 {} 0 >>106 {873.H} 7.88194 0.04160 0.06778 ++ {0.0} {i.hn} {873.CA} 54.87428 0.69754 1.16894 ++ {0.0} {i.ca} {873.N} 117.12098 1.58215 2.72449 ++ {0.0} {i.n} 0.0 2.1231 1 {} 0 >>107 {817.H} 7.82308 0.04569 0.11774 ++ {0.0} {i.hn} {817.ca} 59.24701 0.53073 0.75818 ++ {0.0} {i.ca} {817.N} 117.98766 1.55372 2.90814 ++ {0.0} {i.n} 0.0 4.6009 1 {} 0 >>108 {818.H} 7.82988 0.03925 0.07965 ++ {0.0} {i.hn} {818.ca} 58.55334 0.56501 0.99147 ++ {0.0} {i.ca} {818.N} 118.23622 1.53116 2.90949 ++ {0.0} {i.n} 0.0 5.9125 1 {} 0 >>109 {795.H} 7.89490 0.04073 0.07965 ++ {0.0} {i.hn} {795.CA} 58.34594 0.69462 0.99232 ++ {0.0} {i-1,i.ca} {795.N} 118.17138 1.59973 3.05808 ++ {0.0} {i.n} 0.0 6.6779 1 {} 0 >>110 {795.H} 7.89490 0.04073 0.07965 ++ {0.0} {i.hn} {795.ca} 58.34594 0.69462 0.99232 ++ {0.0} {i-1,i.ca} {795.N} 118.17138 1.59973 3.05808 ++ {0.0} {i.n} 0.0 6.6779 1 {} 0 >>111 {892.H} 7.68483 0.03755 0.06532 ++ {0.0} {i.hn} {} 58.40302 0.40534 0.57749 ++ {0.0} {i-1.ca} {892.N} 118.18943 1.51404 2.52481 ++ {0.0} {i.n} 0.0 1.7754 1 {} 0 >>112 {892.H} 7.68208 0.05049 0.10577 ++ {0.0} {i.hn} {892.ca} 61.14171 0.51960 0.98689 ++ {0.0} {i.ca} {892.N} 118.15879 1.61253 2.99479 ++ {0.0} {i.n} 0.0 4.1327 1 {} 0 >>113 {825.H} 8.30008 0.03878 0.05684 ++ {0.0} {i.hn} {824.CA} 61.07511 0.62654 0.89419 ++ {0.0} {i-1.ca} {825.N} 118.17308 1.65823 2.58453 ++ {0.0} {i.n} 0.0 1.3371 1 {} 0 >>114 {825.H} 8.30056 0.03680 0.08975 ++ {0.0} {i.hn} {825.ca} 59.14783 0.42778 0.70310 ++ {0.0} {i.ca} {825.N} 118.19079 1.52793 2.86733 ++ {0.0} {i.n} 0.0 4.7832 1 {} 0 >>115 {887.H} 8.40378 0.03692 0.06501 ++ {0.0} {i.hn} {887.CA} 58.79708 0.59608 1.10811 ++ {0.0} {i.ca} {887.N} 119.16776 1.42145 2.38746 ++ {0.0} {i.n} 0.0 1.8419 1 {} 0 >>116 {809.H} 6.41935 0.04019 0.05423 ++ {0.0} {i.hn} {808.CA} 61.28243 0.48781 0.65185 ++ {0.0} {i-1.ca} {809.N} 116.53062 1.42966 1.99576 ++ {0.0} {i.n} 0.0 0.9770 1 {} 0 >>117 {809.H} 6.41941 0.05534 0.11371 ++ {0.0} {i.hn} {809.ca} 59.88183 0.47374 0.89579 ++ {0.0} {i.ca} {809.N} 116.62100 1.59425 2.80064 ++ {0.0} {i.n} 0.0 2.4258 1 {} 0 >>118 {820.H} 7.43553 0.03419 0.05189 ++ {0.0} {i.hn} {819.ca} 61.48534 0.46094 0.64021 ++ {0.0} {i-1.ca} {820.N} 115.25321 1.57251 2.36933 ++ {0.0} {i.n} 0.0 1.1964 1 {} 0 >>119 {820.H} 7.44252 0.03673 0.08914 ++ {0.0} {i.hn} {820.ca} 52.43965 0.53174 0.92191 ++ {0.0} {i.ca} {820.N} 115.37524 1.57188 2.83478 ++ {0.0} {i.n} 0.0 3.0023 1 {} 0 >>120 {872.H} 7.30517 0.03450 0.08665 ++ {0.0} {i.hn} {872.ca} 55.12931 0.54177 0.90202 ++ {0.0} {i.ca} {872.N} 115.24665 1.62541 2.85882 ++ {0.0} {i.n} 0.0 2.4471 1 {} 0 >>121 {872.H} 7.30662 0.04184 0.04124 ++ {0.0} {i.hn} {871.CA} 60.18616 0.32456 0.46366 ++ {0.0} {i-1.ca} {872.N} 115.29060 1.39513 1.37769 ++ {0.0} {i.n} 0.0 0.5829 1 {} 0 >>122 {888.H} 7.64139 0.03575 0.08537 ++ {0.0} {i.hn} {888.ca} 59.40186 0.59005 1.02328 ++ {0.0} {i-1,i.ca} {888.N} 116.72535 1.51204 2.80970 ++ {0.0} {i.n} 0.0 4.1624 1 {} 0 >>123 {888.H} 7.64139 0.03575 0.08537 ++ {0.0} {i.hn} {888.ca} 59.40186 0.59005 1.02328 ++ {0.0} {i-1,i.ca} {888.N} 116.72535 1.51204 2.80970 ++ {0.0} {i.n} 0.0 4.1624 1 {} 0 >>124 {848.H} 8.57763 0.03527 0.08814 ++ {0.0} {i.hn} {848.ca} 61.32747 0.57925 0.93053 ++ {0.0} {i.ca} {848.N} 116.49648 1.54499 2.80673 ++ {0.0} {i.n} 0.0 3.2190 1 {} 0 >>125 {848.H} 8.58131 0.02718 0.06249 ++ {0.0} {i.hn} {847.CA} 43.75877 0.49086 0.75446 ++ {0.0} {i-1.ca} {848.N} 116.49303 1.56315 2.70699 ++ {0.0} {i.n} 0.0 2.2001 1 {} 0 >>126 {821.H} 8.81189 0.03250 0.07831 ++ {0.0} {i.hn} {} 52.55684 0.60090 0.99843 ++ {0.0} {i-1,i.ca} {821.N} 116.52832 1.58727 2.82582 ++ {0.0} {i.n} 0.0 2.6863 1 {} 0 >>127 {881.H} 9.14056 0.03947 0.07775 ++ {0.0} {i.hn} {881.CA} 56.95671 0.44361 0.67458 ++ {0.0} {i.ca} {881.N} 116.42150 1.55133 2.48644 ++ {0.0} {i.n} 0.0 1.4857 1 {} 0 >>128 {881.H} 9.14611 0.07367 0.08211 ++ {0.0} {i.hn} {880.ca} 59.41145 0.58104 0.62771 ++ {0.0} {i-1.ca} {881.N} 116.12880 1.57060 1.88659 ++ {0.0} {i.n} 0.0 0.7388 1 {} 0 >>129 {835.H} 8.17099 0.04775 0.10078 ++ {0.0} {i.hn} {835.CA} 57.71402 0.44804 1.47278 ++ {0.0} {i.ca} {835.N} 116.61951 1.54973 2.92800 ++ {0.0} {i.n} 0.0 5.3339 1 {} 0 >>130 {868.H} 8.59615 0.03936 0.10426 ++ {0.0} {i.hn} {868.CA} 55.30635 0.55102 1.67772 ++ {0.0} {i.ca} {868.N} 115.07436 1.45404 2.75668 ++ {0.0} {i.n} 0.0 5.6684 1 {} 0 >>131 {884.H} 8.38370 0.03560 0.10031 ++ {0.0} {i.hn} {884.ca} 60.49330 0.48172 1.00052 ++ {0.0} {i.ca} {884.N} 115.17863 1.54595 2.79683 ++ {0.0} {i.n} 0.0 3.0919 1 {} 0 >>132 {791.H} 8.34646 0.03742 0.07872 ++ {0.0} {i.hn} {791.ca} 56.42323 0.55318 0.98456 ++ {0.0} {i.ca} {791.N} 118.15489 1.51358 2.84342 ++ {0.0} {i.n} 0.0 4.8614 1 {} 0 >>133 {834.H} 8.05988 0.04934 0.06111 ++ {0.0} {i.hn} {833.CA} 45.39898 0.41016 0.57309 ++ {0.0} {i-1.ca} {834.N} 114.97162 1.51965 2.17280 ++ {0.0} {i.n} 0.0 1.0350 1 {} 0 >>134 {844.H} 7.14700 0.05387 0.10985 ++ {0.0} {i.hn} {844.ca} 53.18382 0.60003 1.02743 ++ {0.0} {i.ca} {844.N} 114.93068 1.56966 2.90769 ++ {0.0} {i.n} 0.0 3.9992 1 {} 0 >>135 {796.H} 7.16968 0.05591 0.09210 ++ {0.0} {i.hn} {796.ca} 56.13465 0.52266 0.74666 ++ {0.0} {i.ca} {796.N} 115.05386 1.56393 2.88651 ++ {0.0} {i.n} 0.0 3.8244 1 {} 0 >>136 {796.H} 7.16556 0.03245 0.05288 ++ {0.0} {i.hn} {795.CA} 58.40141 0.38109 0.59394 ++ {0.0} {i-1.ca} {796.N} 115.07744 1.30906 1.92753 ++ {0.0} {i.n} 0.0 1.1187 1 {} 0 >>137 {794.H} 7.43327 0.04440 0.09295 ++ {0.0} {i.hn} {794.CA} 58.68646 0.56512 0.86195 ++ {0.0} {i.ca} {794.N} 113.40339 1.50911 2.59460 ++ {0.0} {i.n} 0.0 2.1024 1 {} 0 >>138 {802.H} 7.44741 0.03589 0.08020 ++ {0.0} {i.hn} {802.ca} 56.49049 0.47672 1.10123 ++ {0.0} {i.ca} {802.N} 114.76981 1.58954 3.03534 ++ {0.0} {i.n} 0.0 6.5264 1 {} 0 >>139 {897.H} 7.78620 0.03492 0.06088 ++ {0.0} {i.hn} {} 56.94946 0.58937 0.92867 ++ {0.0} {i-1.ca} {897.N} 113.81730 1.74886 2.97366 ++ {0.0} {i.n} 0.0 1.9694 1 {} 0 >>140 {897.H} 7.78944 0.03619 0.08357 ++ {0.0} {i.hn} {897.ca} 62.58783 0.53277 1.12439 ++ {0.0} {i.ca} {897.N} 113.77334 1.56700 2.98841 ++ {0.0} {i.n} 0.0 6.3518 1 {} 0 >>141 {831.H} 8.01183 0.05635 0.10685 ++ {0.0} {i.hn} {831.ca} 65.76800 0.54364 0.89274 ++ {0.0} {i.ca} {831.N} 114.93709 1.51123 2.71775 ++ {0.0} {i.n} 0.0 2.9269 1 {} 0 >>142 {831.H} 8.00773 0.03068 0.03833 ++ {0.0} {i.hn} {830.CA} 60.44963 0.12248 0.17496 ++ {0.0} {i-1.ca} {831.N} 114.98354 2.38655 3.05992 ++ {0.0} {i.n} 0.0 0.8221 1 {} 0 >>143 {884.H} 8.37675 0.02222 0.02742 ++ {0.0} {i.hn} {883.CA} 61.56639 0.20413 0.29161 ++ {0.0} {i-1.ca} {884.N} 115.27435 1.03545 1.19762 ++ {0.0} {i.n} 0.0 0.6998 1 {} 0 >>144 {849.H} 8.83885 0.03389 0.10012 ++ {0.0} {i.hn} {849.ca} 52.62640 0.53629 1.09212 ++ {0.0} {i.ca} {849.N} 118.07988 1.60793 3.03295 ++ {0.0} {i.n} 0.0 5.1880 1 {} 0 >>145 {802.H} 7.45237 0.04957 0.12474 ++ {0.0} {i.hn} {801.ca} 58.07923 0.55551 1.00933 ++ {0.0} {i-1.ca} {802.N} 114.80487 1.49545 2.70698 ++ {0.0} {i.n} 0.0 3.1085 1 {} 0 >>146 {874.H} 7.09349 0.04957 0.12474 ++ {0.0} {i.hn} {874.ca} 54.20445 0.55551 1.00933 ++ {0.0} {i.ca} {874.N} 114.80487 1.49545 2.70698 ++ {0.0} {i.n} 0.0 3.1085 1 {} 0 >>147 {844.H} 7.14476 0.04957 0.21075 ++ {0.0} {i.hn} {843.ca} 55.20902 0.55551 1.00933 ++ {0.0} {i-1.ca} {844.N} 114.80487 1.49545 2.70698 ++ {0.0} {i.n} 0.0 3.1085 1 {} 0 >>148 {819.H} 7.24875 0.05260 0.11599 ++ {0.0} {i.hn} {819.ca} 61.53395 0.51164 1.13673 ++ {0.0} {i.ca} {819.N} 113.38593 1.57042 2.98320 ++ {0.0} {i.n} 0.0 5.8794 1 {} 0 >>149 {794.H} 7.43657 0.03183 0.03992 ++ {0.0} {i.hn} {793.CA} 58.10977 0.51233 0.58275 ++ {0.0} {i-1.ca} {794.N} 113.42174 1.51302 1.92078 ++ {0.0} {i.n} 0.0 0.8079 1 {} 0 >>150 {847.H} 8.60778 0.04196 0.06677 ++ {0.0} {i.hn} {} 53.81040 0.27762 0.44803 ++ {0.0} {i-1,i.ca} {847.N} 111.86674 1.59570 2.34630 ++ {0.0} {i.n} 0.0 1.1143 1 {} 0 >>151 {847.H} 8.60257 0.05590 0.08596 ++ {0.0} {i.hn} {847.ca} 43.80880 0.44425 0.75571 ++ {0.0} {i-1,i.ca} {847.N} 112.49799 1.52513 2.49674 ++ {0.0} {i.n} 0.0 1.6261 1 {} 0 >>152 {834.H} 8.06295 0.03790 0.10102 ++ {0.0} {i.hn} {834.ca} 59.64912 0.49404 1.04776 ++ {0.0} {i.ca} {834.N} 114.99179 1.75353 2.50504 ++ {0.0} {i.n} 0.0 5.8152 1 {} 0 >>153 {784.H} 8.61356 0.04586 0.06897 ++ {0.0} {i.hn} {} 58.49971 0.51465 0.91704 ++ {0.0} {i-1.ca} {784.N} 111.29160 1.58255 2.82898 ++ {0.0} {i.n} 0.0 2.7787 1 {} 0 >>154 {901.H} 8.45316 0.03242 0.06496 ++ {0.0} {i.hn} {900.CA} 57.90469 0.55046 0.99767 ++ {0.0} {i-1.ca} {901.N} 111.40744 1.52514 2.78274 ++ {0.0} {i.n} 0.0 3.3644 1 {} 0 >>155 {901.H} 8.45134 0.03331 0.08366 ++ {0.0} {i.hn} {901.ca} 45.47036 0.44040 0.88103 ++ {0.0} {i.ca} {901.N} 111.40677 1.56282 3.03848 ++ {0.0} {i.n} 0.0 10.5811 1 {} 0 >>156 {833.H} 8.55325 0.03982 0.05689 ++ {0.0} {i.hn} {833.ca} 45.40683 0.45790 0.91293 ++ {0.0} {i.ca} {833.N} 111.80640 1.67405 3.08989 ++ {0.0} {i.n} 0.0 3.8262 1 {} 0 >>157 {784.H} 8.61314 0.03411 0.07965 ++ {0.0} {i.hn} {784.ca} 45.37828 0.47610 0.81613 ++ {0.0} {i.ca} {784.N} 111.37177 1.58223 3.06862 ++ {0.0} {i.n} 0.0 9.7431 1 {} 0 >>158 {808.H} 7.66043 0.03193 0.05472 ++ {0.0} {i.hn} {807.ca} 59.41999 0.54840 0.78161 ++ {0.0} {i-1.ca} {808.N} 111.71239 1.53321 2.41293 ++ {0.0} {i.n} 0.0 1.3846 1 {} 0 >>159 {808.H} 7.65807 0.05231 0.08833 ++ {0.0} {i.hn} {808.ca} 61.29105 0.48679 0.98406 ++ {0.0} {i.ca} {808.N} 111.68153 1.48429 2.70840 ++ {0.0} {i.n} 0.0 3.3669 1 {} 0 >>160 {833.H} 8.55369 0.03609 0.03618 ++ {0.0} {i.hn} {832.CA} 61.71136 0.47361 0.47497 ++ {0.0} {i-1.ca} {833.N} 111.82567 1.60471 1.61163 ++ {0.0} {i.n} 0.0 0.5927 1 {} 0 >>161 {894.H} 7.74040 0.05057 0.09738 ++ {0.0} {i.hn} {894.ca} 63.63526 0.47325 0.83303 ++ {0.0} {i.ca} {894.N} 110.09090 1.55793 2.79571 ++ {0.0} {i.n} 0.0 2.8719 1 {} 0 >>162 {894.H} 7.74495 0.04060 0.05669 ++ {0.0} {i.hn} {893.ca} 54.68190 0.41636 0.53081 ++ {0.0} {i-1.ca} {894.N} 110.09130 1.53168 2.17219 ++ {0.0} {i.n} 0.0 1.0143 1 {} 0 >>163 {899.H} 8.38170 0.03403 0.06658 ++ {0.0} {i.hn} {898.CA} 57.07108 0.48303 0.77412 ++ {0.0} {i-1.ca} {899.N} 108.92720 1.55801 2.82112 ++ {0.0} {i.n} 0.0 3.1179 1 {} 0 >>164 {899.H} 8.38364 0.03127 0.08928 ++ {0.0} {i.hn} {899.CA} 45.34214 0.45373 0.89236 ++ {0.0} {i.ca} {899.N} 109.01963 1.57933 3.03797 ++ {0.0} {i.n} 0.0 7.7225 1 {} 0 >>165 {841.H} 7.90719 0.03463 0.08786 ++ {0.0} {i.hn} {841.ca} 44.65447 0.51085 0.96757 ++ {0.0} {i.ca} {841.N} 108.43594 1.51874 2.86350 ++ {0.0} {i.n} 0.0 5.1516 1 {} 0 >>166 {850.H} 7.49902 0.04964 0.11060 ++ {0.0} {i.hn} {850.CA} 44.41941 0.45812 0.92640 ++ {0.0} {i.ca} {850.N} 108.22906 1.55312 2.97831 ++ {0.0} {i.n} 0.0 7.1649 1 {} 0 >>167 {850.H} 7.50013 0.02932 0.03634 ++ {0.0} {i.hn} {849.CA} 52.63382 0.41091 0.49114 ++ {0.0} {i-1.ca} {850.N} 108.32581 1.18976 1.61167 ++ {0.0} {i.n} 0.0 0.9144 1 {} 0 >>168 {840.H} 8.60820 0.03742 0.08082 ++ {0.0} {i.hn} {840.ca} 44.50820 0.36520 0.69620 ++ {0.0} {i.ca} {840.N} 108.23354 1.41890 2.53930 ++ {0.0} {i.n} 0.0 2.8053 1 {} 0 >>169 {840.H} 8.60931 0.03092 0.03659 ++ {0.0} {i.hn} {} 65.72502 0.30170 0.49108 ++ {0.0} {i-1.ca} {840.N} 108.17915 1.50748 1.86903 ++ {0.0} {i.n} 0.0 0.7764 1 {} 0 >>170 {860.H} 7.75501 0.04886 0.08689 ++ {0.0} {i.hn} {860.CA} 43.65885 0.45319 0.74057 ++ {0.0} {i.ca} {860.N} 107.01041 1.52834 2.59147 ++ {0.0} {i.n} 0.0 1.9388 1 {} 0 >>171 {860.H} 7.76059 0.03418 0.04119 ++ {0.0} {i.hn} {859.ca} 60.17105 0.36788 0.41676 ++ {0.0} {i-1.ca} {860.N} 107.01054 1.39934 1.68999 ++ {0.0} {i.n} 0.0 0.7449 1 {} 0 >>172 {832.H} 8.37967 0.04286 0.07794 ++ {0.0} {i.hn} {832.ca} 61.72493 0.55288 0.97514 ++ {0.0} {i.ca} {832.N} 103.46597 1.38743 2.30177 ++ {0.0} {i.n} 0.0 1.7308 1 {} 0 >>173 {832.H} 8.39147 0.03751 0.04383 ++ {0.0} {i.hn} {831.ca} 65.78347 0.40130 0.45368 ++ {0.0} {i-1.ca} {832.N} 103.45358 1.67224 2.09284 ++ {0.0} {i.n} 0.0 0.7885 1 {} 0 >>174 {786.H} 8.42398 0.03553 0.16960 ++ {0.0} {i.hn} {786.ca} 55.67399 0.50146 1.42502 ++ {0.0} {i-1,i.ca} {786.N} 122.42765 1.69036 2.41480 ++ {0.0} {i.n} 0.0 12.2125 1 {} 0 >>175 {859.H} 6.53228 0.01372 0.01383 ++ {0.0} {i.hn} {} 57.10840 0.32822 0.32960 ++ {0.0} {i-1,i.ca} {859.N} 125.07205 1.62903 1.64112 ++ {0.0} {i.n} 0.0 0.3805 1 {} 0 >>176 {792.H} 7.86752 0.04813 0.07266 ++ {0.0} {i.hn} {792.CA} 57.24306 0.43391 0.99147 ++ {0.0} {i.ca} {792.N} 122.07536 1.80469 2.93628 ++ {0.0} {i.n} 0.0 1.5823 1 {} 0 >>177 {799.H} 8.33454 0.04346 0.06473 ++ {0.0} {i.hn} {798.ca} 59.21349 0.48670 0.67622 ++ {0.0} {i-1.ca} {799.N} 121.48605 1.64944 2.72127 ++ {0.0} {i.n} 0.0 1.6853 1 {} 0 >>178 {855.H} 8.48465 0.03982 0.05689 ++ {0.0} {i.hn} {855.CA} 55.71008 0.53608 1.03343 ++ {0.0} {i.ca} {855.N} 121.49873 1.58024 2.90367 ++ {0.0} {i.n} 0.0 3.6314 1 {} 0 >>179 {900.H} 8.11565 0.02389 0.03414 ++ {0.0} {i.hn} {899.ca} 45.32750 0.49145 0.87764 ++ {0.0} {i-1.ca} {900.N} 119.84904 1.54877 2.91967 ++ {0.0} {i.n} 0.0 5.1389 1 {} 0 >>180 {824.H} 8.70276 0.03736 0.08671 ++ {0.0} {i.hn} {} 59.70989 0.59380 0.97608 ++ {0.0} {i-1.ca} {824.N} 119.85993 1.62549 2.96514 ++ {0.0} {i.n} 0.0 3.3562 1 {} 0 >>181 {835.H} 8.17074 0.05777 0.10241 ++ {0.0} {i.hn} {834.ca} 59.62730 0.59205 1.05856 ++ {0.0} {i-1.ca} {835.N} 116.62467 1.64915 2.95803 ++ {0.0} {i.n} 0.0 2.8603 1 {} 0 >>182 {821.H} 8.80457 0.03250 0.07831 ++ {0.0} {i.hn} {821.ca} 57.86672 0.60090 0.99843 ++ {0.0} {i-1,i.ca} {821.N} 116.52832 1.58727 2.82582 ++ {0.0} {i.n} 0.0 2.6863 1 {} 0 >>183 {819.H} 7.24615 0.03183 0.03992 ++ {0.0} {i.hn} {} 58.44463 0.51233 0.58275 ++ {0.0} {i-1.ca} {819.N} 113.42174 1.51302 1.92078 ++ {0.0} {i.n} 0.0 0.8079 1 {} 0 >>184 {863.H} 7.83535 0.02057 0.03261 ++ {0.0} {i.hn} {} 53.03988 0.36025 0.45949 ++ {0.0} {i.ca} {863.N} 111.54834 1.13362 1.53464 ++ {0.0} {i.n} 0.0 0.3740 1 {} 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(N) 1 . 3061 Hz . . . . . . 27477 6 >> 2 . . C 13 CA 1 . 4500 Hz . . . . . . 27477 6 >> 3 . . N 15 (H)N 1 . 1950 Hz . . . . . . 27477 6 >> >> stop_ >> >> loop_ >> _Spectral_peak_software.Software_ID >> _Spectral_peak_software.Software_label >> _Spectral_peak_software.Method_ID >> _Spectral_peak_software.Method_label >> _Spectral_peak_software.Entry_ID >> _Spectral_peak_software.Spectral_peak_list_ID >> >> 1 $NMRView . . 27477 6 >> >> stop_ >> >>save_ >> ; save_ save_hncoca _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $NMRView stop_ _Experiment_label '3D HN(CO)CA' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H(N) 2 C CA 3 N (H)N stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_hncoca >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode hncoca >> _Spectral_peak_list.Entry_ID 27477 >> _Spectral_peak_list.ID 7 >> _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 11 >> _Spectral_peak_list.Experiment_name '3D HN(CO)CA' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>label dataset sw sf >>HN C13 N15 >>Itch-Clobe_hncoca.nv >>3061.7199707 4500.0 1949.98303223 >>599.293029785 150.699996948 60.733001709 >>HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 >>0 {875.H} 9.12136 0.05904 0.14189 ++ {0.0} {i.hn} {874.ca} 54.20203 0.55191 0.92035 ++ {0.0} {i-1.ca} {875.N} 129.53067 0.49237 0.87982 ++ {0.0} {i.n} 0.0 5.3110 1 {} 0 >>1 {876.H} 9.35529 0.04033 0.15818 ++ {0.0} {i.hn} {875.CA} 53.04235 0.50876 1.12883 ++ {0.0} {i-1.ca} {876.N} 130.04587 0.48471 0.88715 ++ {0.0} {i.n} 0.0 6.6671 1 {} 0 >>2 {857.H} 9.43624 0.04533 0.13503 ++ {0.0} {i.hn} {} 60.19386 0.55024 1.11545 ++ {0.0} {i-1.ca} {857.N} 128.54393 0.48659 0.89044 ++ {0.0} {i.n} 0.0 6.6558 1 {} 0 >>3 {789.H} 9.21337 0.05388 0.15921 ++ {0.0} {i.hn} {788.ca} 61.71501 0.54646 1.00674 ++ {0.0} {i-1.ca} {789.N} 129.04475 0.48868 0.90365 ++ {0.0} {i.n} 0.0 7.5017 1 {} 0 >>4 {903.H} 8.12922 0.03497 0.17253 ++ {0.0} {i.hn} {902.ca} 55.71277 0.54346 0.77637 ++ {0.0} {i-1.ca} {903.N} 127.42574 0.49738 0.98591 ++ {0.0} {i.n} 0.0 63.6235 1 {} 0 >>5 {807.H} 9.10094 0.03768 0.12058 ++ {0.0} {i.hn} {806.ca} 60.23872 0.53535 0.98758 ++ {0.0} {i-1.ca} {807.N} 126.50903 0.49758 0.89471 ++ {0.0} {i.n} 0.0 5.6061 1 {} 0 >>6 {877.H} 9.01263 0.04135 0.08474 ++ {0.0} {i.hn} {} 52.93097 0.53202 0.97546 ++ {0.0} {i-1.ca} {877.N} 127.07401 0.48707 0.84614 ++ {0.0} {i.n} 0.0 4.3067 1 {} 0 >>7 {790.H} 8.76237 0.05388 0.10321 ++ {0.0} {i.hn} {789.ca} 53.36358 0.54997 1.04351 ++ {0.0} {i-1.ca} {790.N} 126.91281 0.49326 0.90129 ++ {0.0} {i.n} 0.0 6.5500 1 {} 0 >>8 {853.H} 8.51935 0.03547 0.10257 ++ {0.0} {i.hn} {852.CA} 55.60353 0.57050 1.10826 ++ {0.0} {i-1.ca} {853.N} 127.01546 0.52568 0.98927 ++ {0.0} {i.n} 0.0 9.5807 1 {} 0 >>9 {837.H} 8.28859 0.04224 0.13544 ++ {0.0} {i.hn} {836.CA} 55.06371 0.51766 1.15643 ++ {0.0} {i-1.ca} {837.N} 125.50717 0.48424 0.94202 ++ {0.0} {i.n} 0.0 20.7128 1 {} 0 >>10 {858.H} 7.21045 0.04248 0.08211 ++ {0.0} {i.hn} {857.ca} 53.14796 0.47486 0.76037 ++ {0.0} {i-1.ca} {858.N} 126.97352 0.48555 0.82217 ++ {0.0} {i.n} 0.0 3.6898 1 {} 0 >>11 {859.H} 6.53862 0.03892 0.05864 ++ {0.0} {i.hn} {858.CA} 57.24666 0.54536 0.75645 ++ {0.0} {i-1.ca} {859.N} 125.49017 0.49189 0.73813 ++ {0.0} {i.n} 0.0 2.2662 1 {} 0 >>12 {843.H} 9.36045 0.04634 0.10132 ++ {0.0} {i.hn} {842.CA} 63.18013 0.57321 1.08798 ++ {0.0} {i-1.ca} {843.N} 123.68793 0.50405 0.93580 ++ {0.0} {i.n} 0.0 7.8891 1 {} 0 >>13 {846.H} 9.03280 0.05723 0.13293 ++ {0.0} {i.hn} {845.ca} 56.76285 0.53484 1.06939 ++ {0.0} {i-1.ca} {846.N} 123.55685 0.48434 0.91591 ++ {0.0} {i.n} 0.0 10.3859 1 {} 0 >>14 {852.H} 8.43639 0.04187 0.08896 ++ {0.0} {i.hn} {} 64.64126 0.54304 0.93255 ++ {0.0} {i-1.ca} {852.N} 125.25124 0.51287 0.93498 ++ {0.0} {i.n} 0.0 6.3948 1 {} 0 >>15 {788.H} 8.40574 0.03566 0.09043 ++ {0.0} {i.hn} {787.CA} 56.19441 0.54450 1.02047 ++ {0.0} {i-1.ca} {788.N} 124.22421 0.51807 0.98604 ++ {0.0} {i.n} 0.0 11.7004 1 {} 0 >>16 {880.H} 8.29546 0.03358 0.08617 ++ {0.0} {i.hn} {} 60.78542 0.58185 1.13978 ++ {0.0} {i-1.ca} {880.N} 123.97509 0.48374 0.88876 ++ {0.0} {i.n} 0.0 6.9555 1 {} 0 >>17 {854.H} 9.40606 0.05476 0.14931 ++ {0.0} {i.hn} {853.CA} 58.12063 0.58310 0.98365 ++ {0.0} {i-1.ca} {854.N} 123.00876 0.48451 0.88744 ++ {0.0} {i.n} 0.0 6.7218 1 {} 0 >>18 {800.H} 9.12623 0.03765 0.12216 ++ {0.0} {i.hn} {799.ca} 55.86300 0.49515 0.95415 ++ {0.0} {i-1.ca} {800.N} 122.97990 0.48797 0.89955 ++ {0.0} {i.n} 0.0 7.2302 1 {} 0 >>19 {839.H} 8.68689 0.03895 0.12662 ++ {0.0} {i.hn} {} 62.00729 0.51476 1.03715 ++ {0.0} {i-1.ca} {839.N} 123.04449 0.49523 0.95972 ++ {0.0} {i.n} 0.0 18.2367 1 {} 0 >>20 {829.H} 8.78494 0.04878 0.10241 ++ {0.0} {i.hn} {828.ca} 58.96455 0.50971 1.28699 ++ {0.0} {i-1.ca} {829.N} 123.04715 0.55143 1.76158 ++ {0.0} {i.n} 0.0 11.5354 1 {} 0 >>21 {830.H} 8.82985 0.03441 0.12924 ++ {0.0} {i.hn} {} 59.05348 0.58291 1.10353 ++ {0.0} {i-1.ca} {830.N} 122.52192 0.54189 1.37686 ++ {0.0} {i.n} 0.0 9.7098 1 {} 0 >>22 {898.H} 8.39317 0.03635 0.13056 ++ {0.0} {i.hn} {897.ca} 62.58641 0.55515 1.12220 ++ {0.0} {i-1.ca} {898.N} 123.15974 0.51810 1.24570 ++ {0.0} {i.n} 0.0 22.1916 1 {} 0 >>23 {855.H} 8.48621 0.04572 0.11378 ++ {0.0} {i.hn} {} 58.90673 0.49891 1.02222 ++ {0.0} {i-1.ca} {855.N} 121.54270 0.49035 0.92160 ++ {0.0} {i.n} 0.0 9.3899 1 {} 0 >>24 {799.H} 8.33378 0.04788 0.12834 ++ {0.0} {i.hn} {798.ca} 59.18395 0.49429 1.10072 ++ {0.0} {i-1.ca} {799.N} 121.53121 0.49626 0.94850 ++ {0.0} {i.n} 0.0 12.7618 1 {} 0 >>25 {812.H} 8.47053 0.04196 0.13015 ++ {0.0} {i.hn} {811.CA} 57.70223 0.52710 1.07628 ++ {0.0} {i-1.ca} {812.N} 122.51539 0.46435 0.88090 ++ {0.0} {i.n} 0.0 10.9922 1 {} 0 >>26 {787.H} 8.38201 0.04183 0.11168 ++ {0.0} {i.hn} {786.ca} 55.71918 0.52759 0.75371 ++ {0.0} {i-1.ca} {787.N} 122.94542 0.49076 0.96658 ++ {0.0} {i.n} 0.0 37.1724 1 {} 0 >>27 {786.H} 8.42681 0.03346 0.11089 ++ {0.0} {i.hn} {785.ca} 55.47964 0.52888 1.15138 ++ {0.0} {i-1.ca} {786.N} 122.20065 0.51111 1.64837 ++ {0.0} {i.n} 0.0 40.6528 1 {} 0 >>28 {814.H} 8.20618 0.04899 0.11321 ++ {0.0} {i.hn} {813.ca} 59.54551 0.50111 1.06265 ++ {0.0} {i-1.ca} {814.N} 122.54881 0.47823 0.91333 ++ {0.0} {i.n} 0.0 12.5504 1 {} 0 >>29 {792.H} 7.86713 0.04179 0.11821 ++ {0.0} {i.hn} {791.ca} 56.37608 0.55879 1.00721 ++ {0.0} {i-1.ca} {792.N} 122.07550 0.49131 0.90653 ++ {0.0} {i.n} 0.0 7.3077 1 {} 0 >>30 {883.H} 7.75518 0.04192 0.13532 ++ {0.0} {i.hn} {882.CA} 56.30790 0.55907 1.36012 ++ {0.0} {i-1.ca} {883.N} 122.01595 0.46421 0.88125 ++ {0.0} {i.n} 0.0 11.1384 1 {} 0 >>31 {797.H} 6.86071 0.03218 0.09408 ++ {0.0} {i.hn} {796.CA} 56.09712 0.54240 1.23265 ++ {0.0} {i-1.ca} {797.N} 121.53677 0.48877 0.94604 ++ {0.0} {i.n} 0.0 17.5577 1 {} 0 >>32 {828.H} 8.69835 0.04183 0.11825 ++ {0.0} {i.hn} {} 58.47672 0.55620 1.29556 ++ {0.0} {i-1.ca} {828.N} 121.01505 0.46612 0.89353 ++ {0.0} {i.n} 0.0 13.6267 1 {} 0 >>33 {824.H} 8.70143 0.03531 0.11815 ++ {0.0} {i.hn} {} 59.73284 0.50733 1.09315 ++ {0.0} {i-1.ca} {824.N} 120.02586 0.47626 0.90938 ++ {0.0} {i.n} 0.0 12.4940 1 {} 0 >>34 {803.H} 8.83277 0.04139 0.12537 ++ {0.0} {i.hn} {802.CA} 56.49714 0.49439 1.02194 ++ {0.0} {i-1.ca} {803.N} 120.92758 0.50768 0.94604 ++ {0.0} {i.n} 0.0 8.2887 1 {} 0 >>35 {798.H} 8.88384 0.03857 0.11712 ++ {0.0} {i.hn} {797.ca} 51.16600 0.54627 1.06613 ++ {0.0} {i-1.ca} {798.N} 120.64040 0.49654 0.91401 ++ {0.0} {i.n} 0.0 7.1066 1 {} 0 >>36 {804.H} 8.98602 0.03722 0.10645 ++ {0.0} {i.hn} {803.CA} 50.16374 0.54745 1.03248 ++ {0.0} {i-1.ca} {804.N} 119.61662 0.50052 0.93607 ++ {0.0} {i.n} 0.0 8.7204 1 {} 0 >>37 {811.H} 8.65123 0.03696 0.09342 ++ {0.0} {i.hn} {810.ca} 59.15086 0.55060 1.12184 ++ {0.0} {i-1.ca} {811.N} 119.49768 0.49255 0.93816 ++ {0.0} {i.n} 0.0 11.8749 1 {} 0 >>38 {822.H} 8.40421 0.04139 0.18804 ++ {0.0} {i.hn} {821.CA} 57.80010 0.54590 1.45027 ++ {0.0} {i-1.ca} {822.N} 119.54182 0.47741 0.92794 ++ {0.0} {i.n} 0.0 20.1025 1 {} 0 >>39 {823.H} 8.22131 0.04069 0.10212 ++ {0.0} {i.hn} {822.ca} 60.29530 0.48499 0.93825 ++ {0.0} {i-1.ca} {823.N} 120.38090 0.49810 0.93168 ++ {0.0} {i.n} 0.0 8.7364 1 {} 0 >>40 {826.H} 7.98359 0.03807 0.12128 ++ {0.0} {i.hn} {825.CA} 59.17160 0.57376 1.15462 ++ {0.0} {i-1.ca} {826.N} 120.01388 0.48637 0.93745 ++ {0.0} {i.n} 0.0 15.5986 1 {} 0 >>41 {890.H} 8.30156 0.04116 0.11024 ++ {0.0} {i.hn} {} 58.22546 0.53965 1.11362 ++ {0.0} {i-1.ca} {890.N} 119.47692 0.47994 0.90937 ++ {0.0} {i.n} 0.0 10.7513 1 {} 0 >>42 {856.H} 8.26565 0.05147 0.12183 ++ {0.0} {i.hn} {855.CA} 55.68172 0.49355 1.01946 ++ {0.0} {i-1.ca} {856.N} 119.51102 0.48991 0.91977 ++ {0.0} {i.n} 0.0 9.2329 1 {} 0 >>43 {895.H} 7.68978 0.03453 0.14867 ++ {0.0} {i.hn} {894.ca} 63.55033 0.63544 1.24646 ++ {0.0} {i-1.ca} {895.N} 120.97038 0.48586 0.92416 ++ {0.0} {i.n} 0.0 11.5611 1 {} 0 >>44 {893.H} 7.81367 0.03508 0.09300 ++ {0.0} {i.hn} {892.ca} 61.12737 0.57385 0.81978 ++ {0.0} {i-1.ca} {893.N} 120.01957 0.49776 0.95944 ++ {0.0} {i.n} 0.0 15.6181 1 {} 0 >>45 {806.H} 7.75492 0.03811 0.15037 ++ {0.0} {i.hn} {805.ca} 60.06577 0.50682 1.19198 ++ {0.0} {i-1.ca} {806.N} 120.02156 0.49020 0.95097 ++ {0.0} {i.n} 0.0 18.8476 1 {} 0 >>46 {885.H} 7.59991 0.03401 0.11750 ++ {0.0} {i.hn} {884.CA} 60.43910 0.50421 1.23363 ++ {0.0} {i-1.ca} {885.N} 119.98496 0.47563 0.90382 ++ {0.0} {i.n} 0.0 11.3472 1 {} 0 >>47 {836.H} 7.75303 0.03990 0.15312 ++ {0.0} {i.hn} {835.ca} 57.69837 0.54304 1.33504 ++ {0.0} {i-1.ca} {836.N} 120.96777 0.48740 0.94788 ++ {0.0} {i.n} 0.0 20.4872 1 {} 0 >>48 {806.H} 7.75179 0.02775 0.02682 ++ {0.0} {i.hn} {} 56.76064 0.39427 0.38508 ++ {0.0} {i-1.ca} {806.N} 119.47256 0.38666 0.37507 ++ {0.0} {i.n} 0.0 1.0988 1 {} 0 >>49 {886.H} 7.17508 0.04289 0.12127 ++ {0.0} {i.hn} {} 58.72679 0.53274 1.03551 ++ {0.0} {i-1.ca} {886.N} 120.03372 0.49669 0.92337 ++ {0.0} {i.n} 0.0 8.0292 1 {} 0 >>50 {845.H} 6.68447 0.04175 0.13572 ++ {0.0} {i.hn} {844.ca} 53.18485 0.55016 1.15809 ++ {0.0} {i-1.ca} {845.N} 120.02127 0.50276 0.96725 ++ {0.0} {i.n} 0.0 14.8663 1 {} 0 >>51 {842.H} 9.44009 0.04117 0.10769 ++ {0.0} {i.hn} {841.ca} 44.64754 0.59372 1.11128 ++ {0.0} {i-1.ca} {842.N} 119.00085 0.49504 0.92706 ++ {0.0} {i.n} 0.0 8.8910 1 {} 0 >>52 {801.H} 9.17289 0.06175 0.11198 ++ {0.0} {i.hn} {800.ca} 55.09548 0.46594 0.82799 ++ {0.0} {i-1.ca} {801.N} 119.01857 0.49442 0.86748 ++ {0.0} {i.n} 0.0 4.6106 1 {} 0 >>53 {870.H} 9.04675 0.03210 0.08322 ++ {0.0} {i.hn} {869.ca} 53.33572 0.58004 1.01737 ++ {0.0} {i-1.ca} {870.N} 119.13204 0.49237 0.90022 ++ {0.0} {i.n} 0.0 6.5932 1 {} 0 >>54 {849.H} 8.83825 0.05062 0.13479 ++ {0.0} {i.hn} {848.ca} 61.29679 0.55049 1.16958 ++ {0.0} {i-1.ca} {849.N} 117.96214 0.49204 0.94268 ++ {0.0} {i.n} 0.0 13.4524 1 {} 0 >>55 {869.H} 8.89865 0.05692 0.13255 ++ {0.0} {i.hn} {868.ca} 55.26468 0.62284 1.15103 ++ {0.0} {i-1.ca} {869.N} 118.53661 0.50126 0.93386 ++ {0.0} {i.n} 0.0 8.2619 1 {} 0 >>56 {862.H} 8.95574 0.03747 0.08418 ++ {0.0} {i.hn} {} 53.69902 0.54413 1.15031 ++ {0.0} {i-1.ca} {862.N} 117.53497 0.50908 0.92476 ++ {0.0} {i.n} 0.0 6.1688 1 {} 0 >>57 {887.H} 8.40704 0.03527 0.13419 ++ {0.0} {i.hn} {886.CA} 59.48799 0.42813 0.92266 ++ {0.0} {i-1.ca} {887.N} 119.01743 0.45745 0.87192 ++ {0.0} {i.n} 0.0 12.0453 1 {} 0 >>58 {791.H} 8.35190 0.05122 0.19975 ++ {0.0} {i.hn} {790.ca} 58.02576 0.50781 1.13947 ++ {0.0} {i-1.ca} {791.N} 118.02146 0.52477 1.38524 ++ {0.0} {i.n} 0.0 20.2654 1 {} 0 >>59 {871.H} 8.23187 0.03932 0.12092 ++ {0.0} {i.hn} {} 65.15466 0.54082 1.02581 ++ {0.0} {i-1.ca} {871.N} 118.00009 0.48680 0.93863 ++ {0.0} {i.n} 0.0 15.7595 1 {} 0 >>60 {867.H} 8.14700 0.05575 0.07965 ++ {0.0} {i.hn} {} 62.85384 0.51296 1.01999 ++ {0.0} {i-1.ca} {867.N} 117.66841 0.53810 0.98847 ++ {0.0} {i.n} 0.0 6.9417 1 {} 0 >>61 {813.H} 8.09504 0.04446 0.14524 ++ {0.0} {i.hn} {812.ca} 63.04337 0.50782 1.06587 ++ {0.0} {i-1.ca} {813.N} 117.46432 0.49824 0.94341 ++ {0.0} {i.n} 0.0 10.6262 1 {} 0 >>62 {825.H} 8.30221 0.03800 0.14299 ++ {0.0} {i.hn} {824.ca} 61.03257 0.55055 1.08760 ++ {0.0} {i-1.ca} {825.N} 118.01512 0.48858 0.93987 ++ {0.0} {i.n} 0.0 14.8270 1 {} 0 >>63 {816.H} 8.03265 0.03590 0.13410 ++ {0.0} {i.hn} {815.ca} 60.57807 0.58926 1.08593 ++ {0.0} {i-1.ca} {816.N} 117.96600 0.48212 0.90226 ++ {0.0} {i.n} 0.0 8.8031 1 {} 0 >>64 {817.H} 7.82092 0.03953 0.18084 ++ {0.0} {i.hn} {816.ca} 66.55128 0.57872 0.82674 ++ {0.0} {i-1.ca} {817.N} 117.51047 0.49697 0.95873 ++ {0.0} {i.n} 0.0 15.9756 1 {} 0 >>65 {810.H} 7.60948 0.03561 0.08513 ++ {0.0} {i.hn} {809.CA} 59.82239 0.44216 1.09681 ++ {0.0} {i-1.ca} {810.N} 119.17661 0.47280 0.87196 ++ {0.0} {i.n} 0.0 7.2665 1 {} 0 >>66 {818.H} 7.82870 0.03414 0.12528 ++ {0.0} {i.hn} {817.CA} 59.18306 0.50593 1.00863 ++ {0.0} {i-1.ca} {818.N} 118.36799 0.48848 0.92799 ++ {0.0} {i.n} 0.0 11.2904 1 {} 0 >>67 {795.H} 7.90005 0.04007 0.12705 ++ {0.0} {i.hn} {794.CA} 58.71143 0.69403 0.99147 ++ {0.0} {i-1.ca} {795.N} 118.02773 0.49582 0.93990 ++ {0.0} {i.n} 0.0 10.8466 1 {} 0 >>68 {889.H} 7.88993 0.05086 0.07965 ++ {0.0} {i.hn} {888.CA} 59.38718 0.46868 0.85820 ++ {0.0} {i-1.ca} {889.N} 117.97461 0.48988 0.92820 ++ {0.0} {i.n} 0.0 10.7541 1 {} 0 >>69 {889.H} 7.88199 0.04958 0.16115 ++ {0.0} {i.hn} {888.ca} 59.32869 0.50828 1.15954 ++ {0.0} {i-1.ca} {889.N} 118.01293 0.49111 0.94501 ++ {0.0} {i.n} 0.0 14.9400 1 {} 0 >>70 {896.H} 7.76692 0.03659 0.11031 ++ {0.0} {i.hn} {895.CA} 57.67612 0.46932 1.11451 ++ {0.0} {i-1.ca} {896.N} 119.03657 0.49218 0.95346 ++ {0.0} {i.n} 0.0 18.0232 1 {} 0 >>71 {873.H} 7.88127 0.03916 0.11490 ++ {0.0} {i.hn} {872.CA} 55.11618 0.53794 1.13815 ++ {0.0} {i-1.ca} {873.N} 117.44776 0.49398 0.91978 ++ {0.0} {i.n} 0.0 8.1991 1 {} 0 >>72 {881.H} 9.14327 0.05343 0.14945 ++ {0.0} {i.hn} {880.ca} 59.39541 0.55243 0.97412 ++ {0.0} {i-1.ca} {881.N} 115.99986 0.49498 0.91580 ++ {0.0} {i.n} 0.0 7.5534 1 {} 0 >>73 {821.H} 8.80942 0.03637 0.11924 ++ {0.0} {i.hn} {820.CA} 52.42083 0.51530 0.97852 ++ {0.0} {i-1.ca} {821.N} 116.19868 0.52077 0.94516 ++ {0.0} {i.n} 0.0 6.1152 1 {} 0 >>74 {884.H} 8.38331 0.03516 0.13567 ++ {0.0} {i.hn} {883.ca} 61.58804 0.51937 1.16158 ++ {0.0} {i-1.ca} {884.N} 115.51151 0.47926 0.92115 ++ {0.0} {i.n} 0.0 14.5189 1 {} 0 >>75 {868.H} 8.59568 0.04453 0.13442 ++ {0.0} {i.hn} {867.CA} 54.68490 0.60841 1.14578 ++ {0.0} {i-1.ca} {868.N} 115.45130 0.48847 0.93298 ++ {0.0} {i.n} 0.0 12.5784 1 {} 0 >>76 {848.H} 8.58002 0.03188 0.13298 ++ {0.0} {i.hn} {847.ca} 43.75978 0.52609 1.22171 ++ {0.0} {i-1.ca} {848.N} 116.02329 0.49540 0.95637 ++ {0.0} {i.n} 0.0 16.2854 1 {} 0 >>77 {835.H} 8.17325 0.04050 0.13101 ++ {0.0} {i.hn} {834.CA} 59.60717 0.52338 1.04788 ++ {0.0} {i-1.ca} {835.N} 116.59693 0.50795 0.96111 ++ {0.0} {i.n} 0.0 10.4917 1 {} 0 >>78 {888.H} 7.64137 0.04253 0.15621 ++ {0.0} {i.hn} {887.CA} 58.82559 0.59446 1.24027 ++ {0.0} {i-1.ca} {888.N} 116.99426 0.47264 0.91115 ++ {0.0} {i.n} 0.0 15.6715 1 {} 0 >>79 {820.H} 7.44409 0.04942 0.15913 ++ {0.0} {i.hn} {819.ca} 61.50354 0.58364 1.14445 ++ {0.0} {i-1.ca} {820.N} 115.55730 0.49705 0.93876 ++ {0.0} {i.n} 0.0 10.1637 1 {} 0 >>80 {872.H} 7.30635 0.03877 0.14106 ++ {0.0} {i.hn} {871.ca} 60.08707 0.54017 1.03742 ++ {0.0} {i-1.ca} {872.N} 115.52191 0.49742 0.94184 ++ {0.0} {i.n} 0.0 10.6221 1 {} 0 >>81 {796.H} 7.16833 0.05667 0.11329 ++ {0.0} {i.hn} {795.ca} 58.36193 0.48994 1.02830 ++ {0.0} {i-1.ca} {796.N} 115.33124 0.49741 0.91530 ++ {0.0} {i.n} 0.0 7.0791 1 {} 0 >>82 {809.H} 6.42130 0.05056 0.11807 ++ {0.0} {i.hn} {808.ca} 61.25224 0.54843 1.07235 ++ {0.0} {i-1.ca} {809.N} 116.51692 0.49926 0.93603 ++ {0.0} {i.n} 0.0 9.0415 1 {} 0 >>83 {831.H} 8.01256 0.04042 0.08991 ++ {0.0} {i.hn} {830.ca} 60.42960 0.57085 1.02749 ++ {0.0} {i-1.ca} {831.N} 114.71149 0.52788 0.95598 ++ {0.0} {i.n} 0.0 5.9878 1 {} 0 >>84 {834.H} 8.06271 0.04649 0.19292 ++ {0.0} {i.hn} {833.ca} 45.37461 0.51542 1.07432 ++ {0.0} {i-1.ca} {834.N} 114.92496 0.50097 0.95559 ++ {0.0} {i.n} 0.0 12.2330 1 {} 0 >>85 {897.H} 7.78912 0.03776 0.11462 ++ {0.0} {i.hn} {} 56.92109 0.52670 1.15797 ++ {0.0} {i-1.ca} {897.N} 114.00984 0.49856 0.97895 ++ {0.0} {i.n} 0.0 31.0672 1 {} 0 >>86 {802.H} 7.44870 0.03694 0.10791 ++ {0.0} {i.hn} {801.CA} 58.08213 0.55604 1.21642 ++ {0.0} {i-1.ca} {802.N} 114.49638 0.49930 0.97225 ++ {0.0} {i.n} 0.0 21.4381 1 {} 0 >>87 {794.H} 7.43143 0.04440 0.14402 ++ {0.0} {i.hn} {} 58.19278 0.45110 0.85657 ++ {0.0} {i-1.ca} {794.N} 113.47943 0.44547 0.81526 ++ {0.0} {i.n} 0.0 6.6613 1 {} 0 >>88 {819.H} 7.25001 0.05188 0.16154 ++ {0.0} {i.hn} {} 58.47309 0.59942 1.20560 ++ {0.0} {i-1.ca} {819.N} 113.48103 0.48823 0.94014 ++ {0.0} {i.n} 0.0 15.2096 1 {} 0 >>89 {844.H} 7.14972 0.05063 0.18939 ++ {0.0} {i.hn} {843.ca} 55.22412 0.51860 1.02989 ++ {0.0} {i-1.ca} {844.N} 114.61366 0.52506 0.99106 ++ {0.0} {i.n} 0.0 10.0620 1 {} 0 >>90 {874.H} 7.09470 0.04446 0.13617 ++ {0.0} {i.hn} {} 54.78115 0.60138 1.36245 ++ {0.0} {i-1.ca} {874.N} 114.49065 0.49466 0.93555 ++ {0.0} {i.n} 0.0 10.4104 1 {} 0 >>91 {833.H} 8.55355 0.04059 0.14661 ++ {0.0} {i.hn} {} 61.63454 0.51654 1.04231 ++ {0.0} {i-1.ca} {833.N} 111.99570 0.49918 0.94811 ++ {0.0} {i.n} 0.0 11.2420 1 {} 0 >>92 {847.H} 8.60882 0.04157 0.15290 ++ {0.0} {i.hn} {846.ca} 53.92225 0.53157 1.04546 ++ {0.0} {i-1.ca} {847.N} 112.50832 0.47586 0.90460 ++ {0.0} {i.n} 0.0 11.4298 1 {} 0 >>93 {808.H} 7.65978 0.04841 0.14634 ++ {0.0} {i.hn} {807.CA} 59.45196 0.55727 1.09262 ++ {0.0} {i-1.ca} {808.N} 111.48563 0.49532 0.94917 ++ {0.0} {i.n} 0.0 13.5154 1 {} 0 >>94 {784.H} 8.61536 0.03191 0.15466 ++ {0.0} {i.hn} {} 58.47096 0.52678 0.75255 ++ {0.0} {i-1.ca} {784.N} 110.99648 0.50782 1.78379 ++ {0.0} {i.n} 0.0 58.6817 1 {} 0 >>95 {901.H} 8.45325 0.05092 0.17672 ++ {0.0} {i.hn} {900.ca} 57.91982 0.57151 0.81645 ++ {0.0} {i-1.ca} {901.N} 111.02946 0.50228 0.99347 ++ {0.0} {i.n} 0.0 51.2724 1 {} 0 >>96 {899.H} 8.38165 0.04413 0.14843 ++ {0.0} {i.hn} {} 57.02688 0.49498 1.11508 ++ {0.0} {i-1.ca} {899.N} 109.40448 0.49824 0.97919 ++ {0.0} {i.n} 0.0 32.6286 1 {} 0 >>97 {894.H} 7.74098 0.04064 0.12178 ++ {0.0} {i.hn} {893.ca} 54.69447 0.52987 1.09038 ++ {0.0} {i-1.ca} {894.N} 109.91899 0.49255 0.91683 ++ {0.0} {i.n} 0.0 8.1644 1 {} 0 >>98 {840.H} 8.61182 0.03387 0.11725 ++ {0.0} {i.hn} {839.ca} 65.60081 0.49503 0.96434 ++ {0.0} {i-1.ca} {840.N} 107.93080 0.49194 0.93179 ++ {0.0} {i.n} 0.0 10.6889 1 {} 0 >>99 {841.H} 7.90906 0.03646 0.13488 ++ {0.0} {i.hn} {840.ca} 44.49598 0.54969 1.09785 ++ {0.0} {i-1.ca} {841.N} 108.01232 0.49866 0.95778 ++ {0.0} {i.n} 0.0 14.2715 1 {} 0 >>100 {850.H} 7.50053 0.04610 0.12878 ++ {0.0} {i.hn} {849.ca} 52.58043 0.64291 1.31551 ++ {0.0} {i-1.ca} {850.N} 107.97043 0.49563 0.97365 ++ {0.0} {i.n} 0.0 31.8400 1 {} 0 >>101 {860.H} 7.75759 0.04392 0.08829 ++ {0.0} {i.hn} {859.CA} 60.12096 0.51258 0.79934 ++ {0.0} {i-1.ca} {860.N} 107.14252 0.51890 0.85512 ++ {0.0} {i.n} 0.0 3.2146 1 {} 0 >>102 {832.H} 8.38498 0.03883 0.08957 ++ {0.0} {i.hn} {831.CA} 65.73335 0.52381 0.90177 ++ {0.0} {i-1.ca} {832.N} 103.04731 0.51097 0.91699 ++ {0.0} {i.n} 0.0 5.5096 1 {} 0 >>103 {805.H} 6.86288 0.04944 0.16720 ++ {0.0} {i.hn} {804.CA} 58.27880 0.56805 1.04235 ++ {0.0} {i-1.ca} {805.N} 99.79002 0.50216 0.94165 ++ {0.0} {i.n} 0.0 9.0692 1 {} 0 >>104 {785.H} 8.23816 0.04631 0.10241 ++ {0.0} {i.hn} {784.ca} 45.35987 0.43139 0.92689 ++ {0.0} {i-1.ca} {785.N} 120.01336 0.49570 0.98637 ++ {0.0} {i.n} 0.0 111.6344 1 {} 0 >>105 {902.H} 8.15924 0.02982 0.07965 ++ {0.0} {i.hn} {901.CA} 45.43557 0.48484 1.05971 ++ {0.0} {i-1.ca} {902.N} 120.00973 0.49101 0.97661 ++ {0.0} {i.n} 0.0 102.9395 1 {} 0 >>106 {900.H} 8.11673 0.02389 0.03414 ++ {0.0} {i.hn} {899.ca} 45.32261 0.51529 1.86505 ++ {0.0} {i-1.ca} {900.N} 120.02442 0.49909 0.98961 ++ {0.0} {i.n} 0.0 65.8809 1 {} 0 >>107 {863.H} 7.83381 0.03800 0.02743 ++ {0.0} {i.hn} {} 58.95714 0.23991 0.34274 ++ {0.0} {i-1.ca} {863.N} 111.51191 0.41738 0.27688 ++ {0.0} {i.n} 0.0 0.4335 1 {} 0 >>108 {892.H} 7.68318 0.04958 0.16115 ++ {0.0} {i.hn} {891.CA} 58.37685 0.50828 1.15954 ++ {0.0} {i-1.ca} {892.N} 118.01293 0.49111 0.94501 ++ {0.0} {i.n} 0.0 14.9400 1 {} 0 >>109 {882.H} 7.38568 0.04373 0.12008 ++ {0.0} {i.hn} {881.CA} 56.94841 0.55179 1.28867 ++ {0.0} {i-1.ca} {882.N} 112.59883 0.55318 1.05527 ++ {0.0} {i.n} 0.0 9.8019 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(N) 1 . 3061 Hz . . . . . . 27477 7 >> 2 . . C 13 CA 1 . 4500 Hz . . . . . . 27477 7 >> 3 . . N 15 (H)N 1 . 1950 Hz . . . . . . 27477 7 >> >> stop_ >> >> loop_ >> _Spectral_peak_software.Software_ID >> _Spectral_peak_software.Software_label >> _Spectral_peak_software.Method_ID >> _Spectral_peak_software.Method_label >> _Spectral_peak_software.Entry_ID >> _Spectral_peak_software.Spectral_peak_list_ID >> >> 1 $NMRView . . 27477 7 >> >> stop_ >> >>save_ >> ; save_ save_hncacb _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $NMRView stop_ _Experiment_label '3D HNCACB' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H(N) 2 C CA,CB 3 N N stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_hncacb >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode hncacb >> _Spectral_peak_list.Entry_ID 27477 >> _Spectral_peak_list.ID 8 >> _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 10 >> _Spectral_peak_list.Experiment_name '3D HNCACB' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>label dataset sw sf >>HN C13 N15 >>Itch-Clobe_hncacb.nv >>3061.7199707 10856.2001953 1949.98303223 >>599.293029785 150.697998047 60.733001709 >>HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 >>0 {876.H} 9.35153 0.03847 0.06546 ++ {0.0} {i.hn} {875.ca} 52.99801 1.09950 1.60224 ++ {0.0} {i-1.ca} {876.N} 130.04826 0.47736 0.74563 ++ {0.0} {i.n} 0.0 3.7048 1 {} 0 >>1 {875.H} 9.11976 0.04624 0.05955 ++ {0.0} {i.hn} {} 53.21243 1.25972 1.45658 ++ {0.0} {i,i-1.ca} {875.N} 129.51407 0.45079 0.55928 ++ {0.0} {i.n} 0.0 2.1371 1 {} 0 >>2 {789.H} 9.21235 0.04096 0.05315 ++ {0.0} {i.hn} {788.ca} 61.74063 1.07634 1.34488 ++ {0.0} {i-1.ca} {789.N} 129.05217 0.48749 0.64193 ++ {0.0} {i.n} 0.0 2.3754 1 {} 0 >>3 {903.H} 8.12938 0.03500 0.09059 ++ {0.0} {i.hn} {903.ca} 58.18995 1.26641 1.80915 ++ {0.0} {i.ca} {903.N} 127.40843 0.50571 0.99658 ++ {0.0} {i.n} 0.0 55.3228 1 {} 0 >>4 {903.H} 8.13019 0.03366 0.07136 ++ {0.0} {i.hn} {902.ca} 55.74105 1.24967 2.12405 ++ {0.0} {i-1.ca} {903.N} 127.40030 0.50037 0.96435 ++ {0.0} {i.n} 0.0 22.3199 1 {} 0 >>5 {857.H} 9.43237 0.03728 0.06384 ++ {0.0} {i.hn} {857.ca} 53.20832 0.99542 1.40126 ++ {0.0} {i.ca} {857.N} 128.54596 0.50132 0.77063 ++ {0.0} {i.n} 0.0 3.5065 1 {} 0 >>6 {789.H} 9.21206 0.04721 0.08818 ++ {0.0} {i.hn} {789.ca} 53.41013 1.09031 1.59727 ++ {0.0} {i.ca} {789.N} 129.04134 0.55100 0.84831 ++ {0.0} {i.n} 0.0 3.5247 1 {} 0 >>7 {852.H} 8.43339 0.03908 0.04437 ++ {0.0} {i.hn} {851.CA} 64.60186 1.08120 1.21334 ++ {0.0} {i-1.ca} {852.N} 125.32076 0.46309 0.53558 ++ {0.0} {i.n} 0.0 1.9240 1 {} 0 >>8 {807.H} 9.10462 0.03988 0.06485 ++ {0.0} {i.hn} {} 59.71421 1.36988 1.80324 ++ {0.0} {i.ca} {807.N} 126.48750 0.49391 0.68081 ++ {0.0} {i.n} 0.0 2.6107 1 {} 0 >>9 {790.H} 8.75951 0.03473 0.05675 ++ {0.0} {i.hn} {790.ca} 58.09757 1.28146 1.78753 ++ {0.0} {i.ca} {790.N} 126.96918 0.52695 0.78901 ++ {0.0} {i.n} 0.0 3.2283 1 {} 0 >>10 {853.H} 8.52078 0.03616 0.08029 ++ {0.0} {i.hn} {853.CA} 58.13979 1.07602 1.75495 ++ {0.0} {i.ca} {853.N} 127.02152 0.53764 0.92437 ++ {0.0} {i.n} 0.0 5.7814 1 {} 0 >>11 {853.H} 8.51790 0.03151 0.03693 ++ {0.0} {i.hn} {852.CA} 55.57731 1.13707 1.32568 ++ {0.0} {i-1.ca} {853.N} 127.01051 0.48595 0.59268 ++ {0.0} {i.n} 0.0 2.0796 1 {} 0 >>12 {852.H} 8.43362 0.04956 0.06269 ++ {0.0} {i.hn} {852.CA} 55.58471 1.08387 1.39879 ++ {0.0} {i.ca} {852.N} 125.36635 0.46620 0.63540 ++ {0.0} {i.n} 0.0 2.5473 1 {} 0 >>13 {790.H} 8.76344 0.04539 0.05690 ++ {0.0} {i.hn} {789.ca} 53.41338 1.02349 1.19094 ++ {0.0} {i-1.ca} {790.N} 126.88670 0.53119 0.64440 ++ {0.0} {i.n} 0.0 2.0623 1 {} 0 >>14 {877.H} 9.01590 0.03482 0.03384 ++ {0.0} {i.hn} {876.ca} 52.94053 0.58807 0.84010 ++ {0.0} {i-1.ca} {877.N} 127.08954 0.41110 0.39866 ++ {0.0} {i.n} 0.0 1.5752 1 {} 0 >>15 {837.H} 8.29043 0.03812 0.06617 ++ {0.0} {i.hn} {836.ca} 55.05425 1.03750 1.72710 ++ {0.0} {i-1.ca} {837.N} 125.50260 0.48677 0.83104 ++ {0.0} {i.n} 0.0 5.5435 1 {} 0 >>16 {837.H} 8.28916 0.04051 0.10315 ++ {0.0} {i.hn} {837.ca} 51.84366 1.05641 2.03501 ++ {0.0} {i.ca} {837.N} 125.51130 0.48711 0.90571 ++ {0.0} {i.n} 0.0 11.5399 1 {} 0 >>17 {843.H} 9.36109 0.03661 0.03658 ++ {0.0} {i.hn} {842.ca} 63.25869 1.11062 1.10993 ++ {0.0} {i-1.ca} {843.N} 123.60176 0.61090 0.61040 ++ {0.0} {i.n} 0.0 1.6215 1 {} 0 >>18 {880.H} 8.29955 0.04084 0.06755 ++ {0.0} {i.hn} {} 60.64677 1.07201 1.58213 ++ {0.0} {i-1.ca} {880.N} 124.14956 1.36800 1.81771 ++ {0.0} {i.n} 0.0 5.1191 1 {} 0 >>19 {843.H} 9.36266 0.03934 0.07315 ++ {0.0} {i.hn} {843.ca} 55.26134 1.12176 1.79682 ++ {0.0} {i.ca} {843.N} 123.67892 0.48233 0.81785 ++ {0.0} {i.n} 0.0 5.3312 1 {} 0 >>20 {846.H} 9.03588 0.04164 0.05707 ++ {0.0} {i.hn} {845.ca} 56.84633 1.13612 1.42519 ++ {0.0} {i-1.ca} {846.N} 123.55011 0.45970 0.60412 ++ {0.0} {i.n} 0.0 2.3662 1 {} 0 >>21 {788.H} 8.40378 0.03319 0.07848 ++ {0.0} {i.hn} {} 56.06298 0.97382 1.72725 ++ {0.0} {i-1.ca} {788.N} 124.10490 0.40687 0.71693 ++ {0.0} {i.n} 0.0 6.8200 1 {} 0 >>22 {880.H} 8.29169 0.03752 0.06693 ++ {0.0} {i.hn} {880.CA} 59.43459 1.14085 1.73652 ++ {0.0} {i.ca} {880.N} 123.98193 0.48876 0.80647 ++ {0.0} {i.n} 0.0 4.6373 1 {} 0 >>23 {846.H} 9.03146 0.04280 0.08034 ++ {0.0} {i.hn} {846.CA} 53.93359 1.03164 1.66127 ++ {0.0} {i.ca} {846.N} 123.55745 0.51136 0.86264 ++ {0.0} {i.n} 0.0 5.1841 1 {} 0 >>24 {839.H} 8.68746 0.04031 0.09506 ++ {0.0} {i.hn} {839.ca} 65.60897 1.09055 1.89592 ++ {0.0} {i.ca} {839.N} 123.04962 0.49773 0.88668 ++ {0.0} {i.n} 0.0 7.4245 1 {} 0 >>25 {839.H} 8.68688 0.04206 0.08144 ++ {0.0} {i.hn} {838.CA} 61.98473 1.12539 1.82301 ++ {0.0} {i-1.ca} {839.N} 123.04028 0.51704 0.90206 ++ {0.0} {i.n} 0.0 6.3551 1 {} 0 >>26 {815.H} 8.74133 0.03949 0.06246 ++ {0.0} {i.hn} {815.ca} 60.51773 1.08341 1.54772 ++ {0.0} {i.ca} {815.N} 122.83751 0.50140 0.73959 ++ {0.0} {i.n} 0.0 3.0915 1 {} 0 >>27 {830.H} 8.82779 0.03661 0.12516 ++ {0.0} {i.hn} {830.ca} 60.47742 1.15576 1.84675 ++ {0.0} {i.ca} {830.N} 122.52128 0.52097 0.90516 ++ {0.0} {i.n} 0.0 6.1810 1 {} 0 >>28 {898.H} 8.38717 0.03475 0.06900 ++ {0.0} {i.hn} {897.ca} 62.67023 1.15387 1.83258 ++ {0.0} {i-1.ca} {898.N} 123.08817 0.58167 0.98702 ++ {0.0} {i.n} 0.0 5.3536 1 {} 0 >>29 {812.H} 8.46920 0.04245 0.08921 ++ {0.0} {i.hn} {812.ca} 63.07538 1.11879 1.84987 ++ {0.0} {i.ca} {812.N} 122.50918 0.49228 0.81967 ++ {0.0} {i.n} 0.0 4.8447 1 {} 0 >>30 {883.H} 7.75625 0.04346 0.08699 ++ {0.0} {i.hn} {883.ca} 61.55011 1.11098 1.71044 ++ {0.0} {i.ca} {883.N} 122.02763 0.49792 0.80911 ++ {0.0} {i.n} 0.0 4.3275 1 {} 0 >>31 {854.H} 9.40579 0.05637 0.09213 ++ {0.0} {i.hn} {} 58.66633 1.50119 2.19848 ++ {0.0} {i.ca} {854.N} 123.01012 0.50594 0.75735 ++ {0.0} {i.n} 0.0 3.2257 1 {} 0 >>32 {800.H} 9.12387 0.04014 0.07340 ++ {0.0} {i.hn} {} 55.42972 1.47798 2.08828 ++ {0.0} {i.ca} {800.N} 122.95536 0.48612 0.76700 ++ {0.0} {i.n} 0.0 3.8436 1 {} 0 >>33 {829.H} 8.78216 0.05611 0.10241 ++ {0.0} {i.hn} {828.CA} 59.03501 1.37167 1.95953 ++ {0.0} {i-1.ca} {829.N} 123.05612 0.53050 0.95882 ++ {0.0} {i.n} 0.0 8.4252 1 {} 0 >>34 {787.H} 8.38281 0.03179 0.15420 ++ {0.0} {i.hn} {787.CA} 56.22929 1.66988 2.38555 ++ {0.0} {i.ca} {787.N} 122.96800 0.85403 3.08959 ++ {0.0} {i.n} 0.0 40.0180 1 {} 0 >>35 {812.H} 8.47002 0.04147 0.05486 ++ {0.0} {i.hn} {811.ca} 57.69498 1.19666 1.54348 ++ {0.0} {i-1.ca} {812.N} 122.53436 0.54120 0.70490 ++ {0.0} {i.n} 0.0 2.3265 1 {} 0 >>36 {786.H} 8.42573 0.03817 0.18952 ++ {0.0} {i.hn} {785.CA} 55.65516 1.06698 1.52425 ++ {0.0} {i-1.ca} {786.N} 122.20057 0.52427 2.07563 ++ {0.0} {i.n} 0.0 49.8218 1 {} 0 >>37 {799.H} 8.33390 0.04421 0.06101 ++ {0.0} {i.hn} {798.CA} 59.12930 1.02025 1.35332 ++ {0.0} {i-1.ca} {799.N} 121.53460 0.47644 0.67457 ++ {0.0} {i.n} 0.0 2.7781 1 {} 0 >>38 {855.H} 8.48353 0.04084 0.04944 ++ {0.0} {i.hn} {854.CA} 58.82355 1.16273 1.34567 ++ {0.0} {i-1.ca} {855.N} 121.55006 0.50296 0.62794 ++ {0.0} {i.n} 0.0 2.1594 1 {} 0 >>39 {799.H} 8.33392 0.04372 0.08920 ++ {0.0} {i.hn} {799.CA} 55.90220 1.08918 1.90450 ++ {0.0} {i.ca} {799.N} 121.54205 0.49249 0.88261 ++ {0.0} {i.n} 0.0 7.8069 1 {} 0 >>40 {855.H} 8.48649 0.03979 0.07965 ++ {0.0} {i.hn} {855.CA} 55.67443 1.13141 1.71395 ++ {0.0} {i.ca} {855.N} 121.62666 0.49013 0.82067 ++ {0.0} {i.n} 0.0 4.9836 1 {} 0 >>41 {830.H} 8.82913 0.05136 0.09797 ++ {0.0} {i.hn} {} 59.07956 1.26833 2.08278 ++ {0.0} {i-1.ca} {830.N} 122.54428 0.49359 0.90004 ++ {0.0} {i.n} 0.0 9.1909 1 {} 0 >>42 {792.H} 7.86351 0.03947 0.07440 ++ {0.0} {i.hn} {792.CA} 57.24612 1.29411 1.84614 ++ {0.0} {i.ca} {792.N} 122.07802 0.48483 0.77665 ++ {0.0} {i.n} 0.0 4.0763 1 {} 0 >>43 {792.H} 7.86234 0.04217 0.06586 ++ {0.0} {i.hn} {791.CA} 56.37403 0.92016 1.37942 ++ {0.0} {i-1.ca} {792.N} 122.01780 0.49108 0.74565 ++ {0.0} {i.n} 0.0 3.3696 1 {} 0 >>44 {797.H} 6.85899 0.03101 0.03969 ++ {0.0} {i.hn} {796.ca} 56.07060 1.12264 1.42921 ++ {0.0} {i-1.ca} {797.N} 121.54042 0.49550 0.65866 ++ {0.0} {i.n} 0.0 2.4195 1 {} 0 >>45 {797.H} 6.85805 0.03540 0.09871 ++ {0.0} {i.hn} {797.ca} 51.18072 1.22239 2.19518 ++ {0.0} {i.ca} {797.N} 121.53841 0.48512 0.92394 ++ {0.0} {i.n} 0.0 17.0078 1 {} 0 >>46 {824.H} 8.70157 0.03920 0.08002 ++ {0.0} {i.hn} {824.ca} 61.01220 1.15295 1.90085 ++ {0.0} {i.ca} {824.N} 120.01770 0.50300 0.87196 ++ {0.0} {i.n} 0.0 6.0900 1 {} 0 >>47 {822.H} 8.40356 0.03904 0.08645 ++ {0.0} {i.hn} {822.CA} 60.29654 1.02383 1.83175 ++ {0.0} {i,i-1.ca} {822.N} 119.54681 0.50181 0.92096 ++ {0.0} {i.n} 0.0 9.8513 1 {} 0 >>48 {823.H} 8.22317 0.05035 0.09418 ++ {0.0} {i.hn} {823.CA} 59.81218 1.19148 1.98582 ++ {0.0} {i.ca} {823.N} 120.32793 0.48600 0.83414 ++ {0.0} {i.n} 0.0 5.7209 1 {} 0 >>49 {856.H} 8.26005 0.05382 0.07239 ++ {0.0} {i.hn} {} 55.50703 1.11247 1.49087 ++ {0.0} {i-1.ca} {856.N} 119.52039 0.74208 1.09070 ++ {0.0} {i.n} 0.0 2.8753 1 {} 0 >>50 {893.H} 7.80868 0.02389 0.03414 ++ {0.0} {i.hn} {} 60.80706 1.52340 1.83386 ++ {0.0} {i,i-1.ca} {893.N} 120.01267 0.46869 0.66702 ++ {0.0} {i.n} 0.0 2.8133 1 {} 0 >>51 {806.H} 7.75409 0.04078 0.08853 ++ {0.0} {i.hn} {805.CA} 60.21371 1.20032 1.71475 ++ {0.0} {i-1.ca} {806.N} 120.02284 0.48717 0.91267 ++ {0.0} {i.n} 0.0 12.8201 1 {} 0 >>52 {828.H} 8.69831 0.04479 0.10317 ++ {0.0} {i.hn} {828.ca} 58.88201 1.37936 1.97051 ++ {0.0} {i.ca} {828.N} 121.00613 0.47883 0.86749 ++ {0.0} {i.n} 0.0 8.6167 1 {} 0 >>53 {798.H} 8.88039 0.04884 0.07308 ++ {0.0} {i.hn} {798.ca} 59.18723 1.06441 1.48040 ++ {0.0} {i.ca} {798.N} 120.60748 0.50455 0.75422 ++ {0.0} {i.n} 0.0 3.2123 1 {} 0 >>54 {804.H} 8.98742 0.03721 0.06621 ++ {0.0} {i.hn} {804.ca} 58.30604 1.31042 1.79895 ++ {0.0} {i.ca} {804.N} 119.60847 0.49744 0.80653 ++ {0.0} {i.n} 0.0 4.2861 1 {} 0 >>55 {822.H} 8.40226 0.03951 0.08347 ++ {0.0} {i.hn} {} 57.97512 1.29101 1.92737 ++ {0.0} {i,i-1.ca} {822.N} 119.52924 0.56394 0.92458 ++ {0.0} {i.n} 0.0 4.5017 1 {} 0 >>56 {811.H} 8.64996 0.05062 0.08549 ++ {0.0} {i.hn} {811.ca} 57.73511 1.09471 1.83684 ++ {0.0} {i.ca} {811.N} 119.49728 0.47337 0.83333 ++ {0.0} {i.n} 0.0 6.7739 1 {} 0 >>57 {826.H} 7.98301 0.04058 0.11643 ++ {0.0} {i.hn} {825.ca} 59.17578 1.09477 1.96912 ++ {0.0} {i-1.ca} {826.N} 120.01380 0.49730 0.92261 ++ {0.0} {i.n} 0.0 11.2107 1 {} 0 >>58 {900.H} 8.11506 0.04447 0.12882 ++ {0.0} {i.hn} {900.ca} 57.93183 1.21727 1.73896 ++ {0.0} {i.ca} {900.N} 120.02334 0.51177 1.42393 ++ {0.0} {i.n} 0.0 45.6073 1 {} 0 >>59 {785.H} 8.23212 0.04057 0.03757 ++ {0.0} {i.hn} {} 57.47960 0.67240 0.64642 ++ {0.0} {i,i-1.ca} {785.N} 120.01276 0.60970 0.54824 ++ {0.0} {i.n} 0.0 1.4742 1 {} 0 >>60 {902.H} 8.15863 0.02915 0.07965 ++ {0.0} {i.hn} {902.ca} 55.74128 1.08976 1.55680 ++ {0.0} {i,i-1.ca} {902.N} 120.00797 0.50149 0.99140 ++ {0.0} {i.n} 0.0 70.2617 1 {} 0 >>61 {785.H} 8.23719 0.02547 0.07965 ++ {0.0} {i.hn} {785.CA} 55.50106 1.29918 1.85597 ++ {0.0} {i,i-1.ca} {785.N} 120.01862 0.52673 2.07366 ++ {0.0} {i.n} 0.0 84.9725 1 {} 0 >>62 {890.H} 8.29998 0.04447 0.10519 ++ {0.0} {i.hn} {890.CA} 58.03249 1.33041 2.04452 ++ {0.0} {i.ca} {890.N} 119.45665 0.52413 0.92200 ++ {0.0} {i.n} 0.0 6.7362 1 {} 0 >>63 {836.H} 7.75044 0.03982 0.05689 ++ {0.0} {i.hn} {835.CA} 57.65507 1.12961 1.66867 ++ {0.0} {i-1.ca} {836.N} 120.98087 0.48841 0.75096 ++ {0.0} {i.n} 0.0 3.5091 1 {} 0 >>64 {895.H} 7.69067 0.03737 0.09340 ++ {0.0} {i.hn} {895.ca} 57.68113 1.20088 1.99499 ++ {0.0} {i.ca} {895.N} 120.98960 0.49484 0.89448 ++ {0.0} {i.n} 0.0 8.4357 1 {} 0 >>65 {793.H} 7.74716 0.05244 0.09359 ++ {0.0} {i.hn} {793.CB} 29.93127 1.52865 2.21549 ++ {0.0} {i.cb} {793.N} 119.52246 0.54655 0.88664 ++ {0.0} {i.n} 0.0 -4.2959 1 {} 0 >>66 {885.H} 7.59028 0.05119 0.08426 ++ {0.0} {i.hn} {} 60.24899 1.44089 2.00610 ++ {0.0} {i.ca} {885.N} 120.05224 0.43969 0.71211 ++ {0.0} {i.n} 0.0 4.2657 1 {} 0 >>67 {845.H} 6.68362 0.04360 0.09494 ++ {0.0} {i.hn} {845.CA} 56.79805 1.08535 1.92945 ++ {0.0} {i.ca} {845.N} 120.02369 0.49190 0.89998 ++ {0.0} {i.n} 0.0 9.5238 1 {} 0 >>68 {798.H} 8.88435 0.05578 0.06482 ++ {0.0} {i.hn} {797.CA} 51.10268 1.30157 1.49296 ++ {0.0} {i-1.ca} {798.N} 120.57877 0.57485 0.69071 ++ {0.0} {i.n} 0.0 2.0324 1 {} 0 >>69 {902.H} 8.15671 0.03116 0.04433 ++ {0.0} {i.hn} {} 51.10302 1.31748 1.58633 ++ {0.0} {i,i-1.ca} {902.N} 119.98272 0.46467 0.62755 ++ {0.0} {i.n} 0.0 2.4987 1 {} 0 >>70 {785.H} 8.23689 0.02382 0.03061 ++ {0.0} {i.hn} {} 50.93816 1.24228 1.45137 ++ {0.0} {i,i-1.ca} {785.N} 120.01558 0.58892 0.72971 ++ {0.0} {i.n} 0.0 2.1327 1 {} 0 >>71 {836.H} 7.75203 0.04011 0.11853 ++ {0.0} {i.hn} {836.ca} 55.07042 1.32350 1.89071 ++ {0.0} {i.ca} {836.N} 120.95768 0.49065 0.93017 ++ {0.0} {i.n} 0.0 15.5728 1 {} 0 >>72 {893.H} 7.81416 0.03563 0.08657 ++ {0.0} {i.hn} {893.CA} 54.72327 1.14782 1.93769 ++ {0.0} {i,i-1.ca} {893.N} 120.03152 0.50698 0.92606 ++ {0.0} {i.n} 0.0 9.3599 1 {} 0 >>73 {845.H} 6.68137 0.04029 0.04186 ++ {0.0} {i.hn} {844.ca} 53.17030 1.19309 1.22674 ++ {0.0} {i-1.ca} {845.N} 120.01844 0.52818 0.55113 ++ {0.0} {i.n} 0.0 1.6965 1 {} 0 >>74 {803.H} 8.83422 0.04728 0.09273 ++ {0.0} {i.hn} {803.ca} 50.17155 1.12137 1.97508 ++ {0.0} {i.ca} {803.N} 120.91080 0.49683 0.85067 ++ {0.0} {i.n} 0.0 5.6390 1 {} 0 >>75 {804.H} 8.98456 0.04364 0.06752 ++ {0.0} {i.hn} {803.ca} 50.19127 1.29524 1.83621 ++ {0.0} {i-1.ca} {804.N} 119.57606 0.52175 0.82598 ++ {0.0} {i.n} 0.0 3.8925 1 {} 0 >>76 {902.H} 8.15815 0.02963 0.07965 ++ {0.0} {i.hn} {901.ca} 45.42601 1.13772 1.62532 ++ {0.0} {i-1.ca} {902.N} 120.01125 0.50471 0.99547 ++ {0.0} {i.n} 0.0 58.6879 1 {} 0 >>77 {785.H} 8.23717 0.02558 0.07965 ++ {0.0} {i.hn} {784.CA} 45.36012 1.21407 2.07966 ++ {0.0} {i-1.ca} {785.N} 120.01350 0.51415 1.64698 ++ {0.0} {i.n} 0.0 73.1413 1 {} 0 >>78 {900.H} 8.11779 0.02389 0.03414 ++ {0.0} {i.hn} {899.CA} 45.31813 1.11044 1.87180 ++ {0.0} {i-1.ca} {900.N} 120.02786 0.50054 0.97292 ++ {0.0} {i.n} 0.0 28.8526 1 {} 0 >>79 {785.H} 8.23739 0.01942 0.02339 ++ {0.0} {i.hn} {} 42.20474 1.20548 1.59361 ++ {0.0} {i,i-1.ca} {785.N} 120.02518 0.44633 0.53425 ++ {0.0} {i.n} 0.0 2.0209 1 {} 0 >>80 {870.H} 9.04347 0.04175 0.04992 ++ {0.0} {i.hn} {} 65.04970 0.98209 1.14299 ++ {0.0} {i.ca} {870.N} 119.13702 0.53461 0.64844 ++ {0.0} {i.n} 0.0 2.0618 1 {} 0 >>81 {816.H} 8.03287 0.03711 0.06466 ++ {0.0} {i.hn} {816.ca} 66.54077 1.06123 1.56464 ++ {0.0} {i.ca} {816.N} 117.96951 0.53147 0.83983 ++ {0.0} {i.n} 0.0 3.8658 1 {} 0 >>82 {871.H} 8.23155 0.03510 0.03469 ++ {0.0} {i.hn} {} 65.09413 1.05555 1.04284 ++ {0.0} {i-1.ca} {871.N} 118.00662 0.53767 0.52936 ++ {0.0} {i.n} 0.0 1.5981 1 {} 0 >>83 {817.H} 7.82676 0.03215 0.04213 ++ {0.0} {i.hn} {816.CA} 66.58282 1.13307 1.39179 ++ {0.0} {i-1.ca} {817.N} 117.49696 0.42700 0.55172 ++ {0.0} {i.n} 0.0 2.2924 1 {} 0 >>84 {842.H} 9.44059 0.04223 0.06001 ++ {0.0} {i.hn} {842.ca} 63.20834 1.15812 1.55443 ++ {0.0} {i.ca} {842.N} 118.98449 0.46752 0.65909 ++ {0.0} {i.n} 0.0 2.7494 1 {} 0 >>85 {849.H} 8.84221 0.03364 0.03629 ++ {0.0} {i.hn} {848.CA} 61.21765 1.22882 1.29229 ++ {0.0} {i-1.ca} {849.N} 117.97285 0.45290 0.49464 ++ {0.0} {i.n} 0.0 1.7875 1 {} 0 >>86 {825.H} 8.30022 0.04458 0.06141 ++ {0.0} {i.hn} {824.ca} 61.01162 1.03840 1.38668 ++ {0.0} {i-1.ca} {825.N} 118.01429 0.46221 0.66389 ++ {0.0} {i.n} 0.0 2.8791 1 {} 0 >>87 {816.H} 8.03642 0.04076 0.05279 ++ {0.0} {i.hn} {815.CA} 60.57501 1.37262 1.55053 ++ {0.0} {i-1.ca} {816.N} 117.98065 0.49405 0.59575 ++ {0.0} {i.n} 0.0 2.0434 1 {} 0 >>88 {871.H} 8.23155 0.04196 0.09012 ++ {0.0} {i.hn} {871.ca} 60.10599 1.13148 2.14984 ++ {0.0} {i.ca} {871.N} 118.00135 0.48732 0.90359 ++ {0.0} {i.n} 0.0 11.1320 1 {} 0 >>89 {867.H} 8.15010 0.04730 0.05668 ++ {0.0} {i.hn} {} 63.03405 1.04007 1.15245 ++ {0.0} {i,i-1.ca} {867.N} 117.62205 0.43763 0.50212 ++ {0.0} {i.n} 0.0 1.9033 1 {} 0 >>90 {813.H} 8.10415 0.03982 0.05689 ++ {0.0} {i.hn} {812.ca} 62.99532 1.05855 1.14888 ++ {0.0} {i-1.ca} {813.N} 117.47909 0.50503 0.56249 ++ {0.0} {i.n} 0.0 1.8311 1 {} 0 >>91 {892.H} 7.68518 0.04666 0.10205 ++ {0.0} {i.hn} {892.ca} 61.14426 1.06166 1.85193 ++ {0.0} {i.ca} {892.N} 118.02274 0.49252 0.88610 ++ {0.0} {i.n} 0.0 8.0777 1 {} 0 >>92 {801.H} 9.17423 0.05055 0.05225 ++ {0.0} {i.hn} {801.ca} 58.06673 1.03195 1.06979 ++ {0.0} {i.ca} {801.N} 119.01921 0.51398 0.54180 ++ {0.0} {i.n} 0.0 1.7157 1 {} 0 >>93 {869.H} 8.89735 0.03436 0.05392 ++ {0.0} {i.hn} {868.CA} 55.25640 1.14854 1.48172 ++ {0.0} {i-1.ca} {869.N} 118.54343 0.45264 0.63712 ++ {0.0} {i.n} 0.0 2.7391 1 {} 0 >>94 {862.H} 8.95688 0.05097 0.08326 ++ {0.0} {i.hn} {862.CA} 59.09184 0.99780 1.53831 ++ {0.0} {i.ca} {862.N} 117.54218 0.46384 0.74273 ++ {0.0} {i.n} 0.0 4.0700 1 {} 0 >>95 {887.H} 8.40849 0.03848 0.09151 ++ {0.0} {i.hn} {} 58.96498 1.06478 1.89490 ++ {0.0} {i.ca} {887.N} 119.00744 0.54534 0.94523 ++ {0.0} {i.n} 0.0 6.0848 1 {} 0 >>96 {891.H} 8.36516 0.04816 0.12094 ++ {0.0} {i.hn} {891.CA} 58.27707 1.24576 1.77966 ++ {0.0} {i.ca} {891.N} 118.10780 0.50578 0.89280 ++ {0.0} {i.n} 0.0 6.9113 1 {} 0 >>97 {791.H} 8.34737 0.04027 0.09847 ++ {0.0} {i.hn} {791.ca} 56.38368 1.17103 1.67290 ++ {0.0} {i.ca} {791.N} 118.00033 0.48501 0.88837 ++ {0.0} {i.n} 0.0 9.6406 1 {} 0 >>98 {825.H} 8.30217 0.04077 0.12516 ++ {0.0} {i.hn} {825.ca} 59.17763 1.19863 1.71232 ++ {0.0} {i.ca} {825.N} 118.01743 0.48373 0.87405 ++ {0.0} {i.n} 0.0 8.4042 1 {} 0 >>99 {813.H} 8.09317 0.04792 0.08305 ++ {0.0} {i.hn} {813.CA} 59.56340 1.09972 1.77490 ++ {0.0} {i.ca} {813.N} 117.45647 0.48727 0.84592 ++ {0.0} {i.n} 0.0 6.1475 1 {} 0 >>100 {896.H} 7.77457 0.04837 0.10959 ++ {0.0} {i.hn} {896.ca} 57.02568 1.46000 2.08571 ++ {0.0} {i.ca} {896.N} 119.05586 0.50220 0.92965 ++ {0.0} {i.n} 0.0 10.9031 1 {} 0 >>101 {818.H} 7.82675 0.03311 0.08320 ++ {0.0} {i.hn} {818.CA} 58.57343 1.08951 2.14317 ++ {0.0} {i.ca} {818.N} 118.38046 0.46396 0.83590 ++ {0.0} {i.n} 0.0 8.1822 1 {} 0 >>102 {795.H} 7.89520 0.04282 0.10241 ++ {0.0} {i.hn} {795.ca} 58.38953 1.25692 1.79560 ++ {0.0} {i.ca} {795.N} 118.01182 0.56318 1.39375 ++ {0.0} {i.n} 0.0 12.5417 1 {} 0 >>103 {892.H} 7.68047 0.03452 0.04802 ++ {0.0} {i.hn} {891.CA} 58.24078 1.08965 1.45897 ++ {0.0} {i-1.ca} {892.N} 118.00245 0.52487 0.74631 ++ {0.0} {i.n} 0.0 2.8070 1 {} 0 >>104 {817.H} 7.82304 0.04305 0.11218 ++ {0.0} {i.hn} {817.ca} 59.19375 1.06440 1.77638 ++ {0.0} {i.ca} {817.N} 117.56387 0.52972 0.95517 ++ {0.0} {i.n} 0.0 8.2440 1 {} 0 >>105 {870.H} 9.03110 0.03746 0.04077 ++ {0.0} {i.hn} {869.CA} 53.45588 0.96124 1.04506 ++ {0.0} {i-1.ca} {870.N} 119.06569 0.54384 0.59775 ++ {0.0} {i.n} 0.0 1.8014 1 {} 0 >>106 {869.H} 8.90001 0.04152 0.06386 ++ {0.0} {i.hn} {869.CA} 53.32896 1.10267 1.52365 ++ {0.0} {i.ca} {869.N} 118.55055 0.54319 0.79575 ++ {0.0} {i.n} 0.0 3.0331 1 {} 0 >>107 {849.H} 8.83873 0.03565 0.08679 ++ {0.0} {i.hn} {849.ca} 52.60845 1.13140 1.89742 ++ {0.0} {i.ca} {849.N} 117.96571 0.50743 0.92516 ++ {0.0} {i.n} 0.0 9.1801 1 {} 0 >>108 {862.H} 8.95837 0.03469 0.03615 ++ {0.0} {i.hn} {861.CA} 53.77055 1.16361 1.24083 ++ {0.0} {i-1.ca} {862.N} 117.55290 0.42981 0.45321 ++ {0.0} {i.n} 0.0 1.7162 1 {} 0 >>109 {867.H} 8.14836 0.05750 0.08502 ++ {0.0} {i.hn} {867.ca} 54.74636 1.22437 1.66477 ++ {0.0} {i,i-1.ca} {867.N} 117.69073 0.53102 0.81810 ++ {0.0} {i.n} 0.0 3.5325 1 {} 0 >>110 {873.H} 7.88005 0.03929 0.07451 ++ {0.0} {i.hn} {873.ca} 54.91728 1.18910 1.78593 ++ {0.0} {i.ca} {873.N} 117.42809 0.47697 0.76379 ++ {0.0} {i.n} 0.0 4.0707 1 {} 0 >>111 {842.H} 9.43971 0.04309 0.06687 ++ {0.0} {i.hn} {841.CA} 44.66864 1.04113 1.52712 ++ {0.0} {i-1.ca} {842.N} 118.98355 0.45587 0.72808 ++ {0.0} {i.n} 0.0 4.0281 1 {} 0 >>112 {848.H} 8.58042 0.03791 0.08258 ++ {0.0} {i.hn} {848.CA} 61.25346 1.23454 1.66422 ++ {0.0} {i.ca} {848.N} 116.02582 0.48718 0.82630 ++ {0.0} {i.n} 0.0 5.3396 1 {} 0 >>113 {884.H} 8.38208 0.03872 0.09260 ++ {0.0} {i.hn} {884.ca} 60.50332 1.27762 2.15748 ++ {0.0} {i.ca} {884.N} 115.50726 0.48991 0.87924 ++ {0.0} {i.n} 0.0 7.9037 1 {} 0 >>114 {820.H} 7.44001 0.03606 0.03505 ++ {0.0} {i.hn} {819.ca} 61.43816 1.16417 1.13821 ++ {0.0} {i-1.ca} {820.N} 115.57452 0.53290 0.51640 ++ {0.0} {i.n} 0.0 1.5741 1 {} 0 >>115 {809.H} 6.42186 0.04714 0.07520 ++ {0.0} {i.hn} {809.ca} 59.87898 1.37892 1.96541 ++ {0.0} {i.ca} {809.N} 116.51660 0.51080 0.81088 ++ {0.0} {i.n} 0.0 3.9337 1 {} 0 >>116 {881.H} 9.14235 0.04739 0.05605 ++ {0.0} {i.hn} {880.CA} 59.37563 1.07369 1.22395 ++ {0.0} {i-1.ca} {881.N} 115.99082 0.48715 0.59364 ++ {0.0} {i.n} 0.0 2.0768 1 {} 0 >>117 {881.H} 9.13828 0.05095 0.07574 ++ {0.0} {i.hn} {881.CA} 57.00297 1.15881 1.53301 ++ {0.0} {i.ca} {881.N} 115.99925 0.51472 0.76396 ++ {0.0} {i.n} 0.0 3.1464 1 {} 0 >>118 {821.H} 8.80884 0.03570 0.05349 ++ {0.0} {i.hn} {821.CA} 57.78107 1.26076 1.61187 ++ {0.0} {i.ca} {821.N} 116.21021 0.49591 0.71273 ++ {0.0} {i.n} 0.0 2.8836 1 {} 0 >>119 {868.H} 8.59562 0.04701 0.09954 ++ {0.0} {i.hn} {868.ca} 55.18331 1.27704 1.82435 ++ {0.0} {i.ca} {868.N} 115.46018 0.49251 0.89557 ++ {0.0} {i.n} 0.0 8.9342 1 {} 0 >>120 {835.H} 8.16865 0.03152 0.04410 ++ {0.0} {i.hn} {834.ca} 59.56957 1.21046 1.54631 ++ {0.0} {i-1.ca} {835.N} 116.65218 0.50520 0.73742 ++ {0.0} {i.n} 0.0 3.0034 1 {} 0 >>121 {835.H} 8.17318 0.04038 0.08758 ++ {0.0} {i.hn} {835.ca} 57.72387 1.26066 1.80094 ++ {0.0} {i.ca} {835.N} 116.61115 0.50408 0.86269 ++ {0.0} {i.n} 0.0 5.6231 1 {} 0 >>122 {888.H} 7.64062 0.04231 0.10379 ++ {0.0} {i.hn} {888.CA} 59.27323 1.24756 1.78223 ++ {0.0} {i.ca} {888.N} 116.99165 0.47479 0.88018 ++ {0.0} {i.n} 0.0 11.1011 1 {} 0 >>123 {872.H} 7.30523 0.06233 0.09855 ++ {0.0} {i.hn} {872.ca} 55.12863 1.13766 1.77495 ++ {0.0} {i,i-1.ca} {872.N} 115.52361 0.49937 0.84924 ++ {0.0} {i.n} 0.0 5.4207 1 {} 0 >>124 {796.H} 7.16917 0.04283 0.06449 ++ {0.0} {i.hn} {796.ca} 56.09230 1.08301 1.58695 ++ {0.0} {i,i-1.ca} {796.N} 115.33336 0.49722 0.77458 ++ {0.0} {i.n} 0.0 3.6702 1 {} 0 >>125 {821.H} 8.80398 0.03203 0.04055 ++ {0.0} {i.hn} {820.ca} 52.43026 1.09548 1.30411 ++ {0.0} {i-1.ca} {821.N} 116.19279 0.54747 0.71061 ++ {0.0} {i.n} 0.0 2.3117 1 {} 0 >>126 {820.H} 7.44061 0.03544 0.08715 ++ {0.0} {i.hn} {820.CA} 52.44818 1.14848 1.94428 ++ {0.0} {i.ca} {820.N} 115.55238 0.50210 0.89047 ++ {0.0} {i.n} 0.0 7.1638 1 {} 0 >>127 {848.H} 8.57817 0.03021 0.06488 ++ {0.0} {i.hn} {847.ca} 43.78912 1.34033 1.91475 ++ {0.0} {i-1.ca} {848.N} 116.01791 0.48228 0.84248 ++ {0.0} {i.n} 0.0 6.4107 1 {} 0 >>128 {831.H} 8.01180 0.04059 0.06594 ++ {0.0} {i.hn} {831.ca} 65.69577 1.16707 1.50293 ++ {0.0} {i.ca} {831.N} 114.84318 0.55863 0.77354 ++ {0.0} {i.n} 0.0 2.6374 1 {} 0 >>129 {834.H} 8.06172 0.04375 0.10824 ++ {0.0} {i.hn} {834.ca} 59.58469 1.03400 1.78021 ++ {0.0} {i.ca} {834.N} 114.92303 0.48670 0.88146 ++ {0.0} {i.n} 0.0 8.5897 1 {} 0 >>130 {897.H} 7.78773 0.04112 0.09512 ++ {0.0} {i.hn} {897.ca} 62.57898 1.22926 1.75609 ++ {0.0} {i.ca} {897.N} 114.00533 0.51322 0.98619 ++ {0.0} {i.n} 0.0 20.6888 1 {} 0 >>131 {819.H} 7.24898 0.03917 0.11328 ++ {0.0} {i.hn} {819.ca} 61.51562 1.13468 2.15312 ++ {0.0} {i.ca} {819.N} 113.48290 0.49085 0.90231 ++ {0.0} {i.n} 0.0 10.0329 1 {} 0 >>132 {897.H} 7.78674 0.04100 0.07060 ++ {0.0} {i.hn} {896.CA} 56.93149 1.05094 1.65016 ++ {0.0} {i-1.ca} {897.N} 114.00774 0.50502 0.88989 ++ {0.0} {i.n} 0.0 6.8208 1 {} 0 >>133 {844.H} 7.14829 0.03861 0.08436 ++ {0.0} {i.hn} {} 55.07435 1.14430 1.63472 ++ {0.0} {i,i-1.ca} {844.N} 114.49589 0.50264 0.95377 ++ {0.0} {i.n} 0.0 15.8379 1 {} 0 >>134 {794.H} 7.43427 0.05623 0.08600 ++ {0.0} {i.hn} {} 58.36309 1.24709 1.84238 ++ {0.0} {i.ca} {794.N} 113.48982 0.49511 0.81276 ++ {0.0} {i.n} 0.0 4.5279 1 {} 0 >>135 {819.H} 7.25157 0.04626 0.05867 ++ {0.0} {i.hn} {818.CA} 58.48714 1.20022 1.33218 ++ {0.0} {i-1.ca} {819.N} 113.48385 0.48416 0.56610 ++ {0.0} {i.n} 0.0 1.9534 1 {} 0 >>136 {874.H} 7.09342 0.04767 0.08925 ++ {0.0} {i.hn} {874.ca} 54.27126 1.25983 1.79976 ++ {0.0} {i.ca} {874.N} 114.48277 0.47004 0.83612 ++ {0.0} {i.n} 0.0 7.3370 1 {} 0 >>137 {844.H} 7.14778 0.04366 0.07858 ++ {0.0} {i.hn} {844.ca} 53.25031 1.22055 1.74364 ++ {0.0} {i,i-1.ca} {844.N} 114.63919 0.50700 0.83137 ++ {0.0} {i.n} 0.0 4.5053 1 {} 0 >>138 {834.H} 8.05905 0.04423 0.05281 ++ {0.0} {i.hn} {833.ca} 45.33210 1.07203 1.26955 ++ {0.0} {i-1.ca} {834.N} 114.92570 0.45601 0.56759 ++ {0.0} {i.n} 0.0 2.1485 1 {} 0 >>139 {808.H} 7.65829 0.05123 0.08808 ++ {0.0} {i.hn} {808.CA} 61.24930 1.08735 1.55336 ++ {0.0} {i.ca} {808.N} 111.48074 0.50516 0.88148 ++ {0.0} {i.n} 0.0 6.3631 1 {} 0 >>140 {808.H} 7.66028 0.03324 0.04677 ++ {0.0} {i.hn} {807.ca} 59.49239 1.18189 1.54475 ++ {0.0} {i-1.ca} {808.N} 111.48853 0.47696 0.68963 ++ {0.0} {i.n} 0.0 2.9286 1 {} 0 >>141 {847.H} 8.60468 0.05114 0.05924 ++ {0.0} {i.hn} {846.ca} 53.95648 0.80871 1.00210 ++ {0.0} {i-1.ca} {847.N} 112.53015 0.50539 0.63291 ++ {0.0} {i.n} 0.0 2.1704 1 {} 0 >>142 {847.H} 8.60807 0.05168 0.10459 ++ {0.0} {i.hn} {847.ca} 43.78154 1.24088 1.77268 ++ {0.0} {i.ca} {847.N} 112.49354 0.48516 0.87007 ++ {0.0} {i.n} 0.0 7.8535 1 {} 0 >>143 {833.H} 8.55009 0.05260 0.10465 ++ {0.0} {i.hn} {833.ca} 45.39698 1.07108 1.82125 ++ {0.0} {i.ca} {833.N} 111.97092 0.50599 0.91707 ++ {0.0} {i.n} 0.0 8.6507 1 {} 0 >>144 {894.H} 7.74058 0.05008 0.07389 ++ {0.0} {i.hn} {894.ca} 63.58543 1.20375 1.71081 ++ {0.0} {i.ca} {894.N} 109.92442 0.49908 0.79146 ++ {0.0} {i.n} 0.0 3.9183 1 {} 0 >>145 {784.H} 8.61399 0.03134 0.08880 ++ {0.0} {i.hn} {783.CB} 58.46469 1.28123 1.83033 ++ {0.0} {i-1.ca} {784.N} 111.00146 0.51560 0.97700 ++ {0.0} {i.n} 0.0 15.4371 1 {} 0 >>146 {901.H} 8.45207 0.03213 0.07847 ++ {0.0} {i.hn} {900.ca} 57.92370 1.09129 1.99643 ++ {0.0} {i-1.ca} {901.N} 111.01327 0.52008 0.97843 ++ {0.0} {i.n} 0.0 13.6748 1 {} 0 >>147 {899.H} 8.38240 0.03599 0.08055 ++ {0.0} {i.hn} {898.ca} 57.03611 1.01793 1.75033 ++ {0.0} {i-1.ca} {899.N} 109.37846 0.49855 0.90448 ++ {0.0} {i.n} 0.0 8.7358 1 {} 0 >>148 {894.H} 7.74054 0.04233 0.04415 ++ {0.0} {i.hn} {893.ca} 54.75855 0.90934 0.94260 ++ {0.0} {i-1.ca} {894.N} 109.93395 0.45795 0.48104 ++ {0.0} {i.n} 0.0 1.7090 1 {} 0 >>149 {899.H} 8.37962 0.04119 0.14593 ++ {0.0} {i.hn} {899.ca} 45.34622 1.02886 2.11463 ++ {0.0} {i.ca} {899.N} 109.38155 0.49322 0.96660 ++ {0.0} {i.n} 0.0 40.3523 1 {} 0 >>150 {850.H} 7.49830 0.03489 0.05920 ++ {0.0} {i.hn} {849.ca} 52.57584 1.19846 1.77907 ++ {0.0} {i-1.ca} {850.N} 107.97103 0.47608 0.72795 ++ {0.0} {i.n} 0.0 3.4458 1 {} 0 >>151 {840.H} 8.61209 0.03584 0.08644 ++ {0.0} {i.hn} {840.ca} 44.54890 1.18196 2.09616 ++ {0.0} {i.ca} {840.N} 107.93486 0.47857 0.86641 ++ {0.0} {i.n} 0.0 8.5587 1 {} 0 >>152 {841.H} 7.90702 0.03443 0.08642 ++ {0.0} {i.hn} {841.ca} 44.66740 1.36479 1.94970 ++ {0.0} {i.ca} {841.N} 108.00895 0.49590 0.93449 ++ {0.0} {i.n} 0.0 14.0410 1 {} 0 >>153 {850.H} 7.49716 0.03085 0.11357 ++ {0.0} {i.hn} {850.ca} 44.42990 1.21616 1.73737 ++ {0.0} {i.ca} {850.N} 107.96806 0.48557 0.94698 ++ {0.0} {i.n} 0.0 32.6075 1 {} 0 >>154 {860.H} 7.75954 0.05019 0.07166 ++ {0.0} {i.hn} {860.ca} 43.65493 1.12101 1.40188 ++ {0.0} {i.ca} {860.N} 107.14323 0.44224 0.58830 ++ {0.0} {i.n} 0.0 2.4231 1 {} 0 >>155 {832.H} 8.38744 0.02755 0.02646 ++ {0.0} {i.hn} {831.ca} 65.85555 1.08285 1.05569 ++ {0.0} {i-1.ca} {832.N} 103.00650 0.46902 0.44844 ++ {0.0} {i.n} 0.0 1.5546 1 {} 0 >>156 {832.H} 8.38240 0.04651 0.06755 ++ {0.0} {i.hn} {832.ca} 61.70036 1.01823 1.39516 ++ {0.0} {i.ca} {832.N} 103.02761 0.51280 0.75973 ++ {0.0} {i.n} 0.0 3.1300 1 {} 0 >>157 {805.H} 6.86347 0.05110 0.08773 ++ {0.0} {i.hn} {805.CA} 60.10655 1.30461 1.95767 ++ {0.0} {i.ca} {805.N} 99.81416 0.47552 0.81148 ++ {0.0} {i.n} 0.0 5.5292 1 {} 0 >>158 {876.H} 9.35053 0.03442 0.03460 ++ {0.0} {i.hn} {} 44.05831 0.91367 0.91889 ++ {0.0} {i-1.cb} {876.N} 130.05048 0.43716 0.43996 ++ {0.0} {i.n} 0.0 -1.6332 1 {} 0 >>159 {876.H} 9.35548 0.04069 0.05951 ++ {0.0} {i.hn} {876.CB} 40.11115 1.22451 1.50701 ++ {0.0} {i.cb} {876.N} 130.04677 0.49137 0.65231 ++ {0.0} {i.n} 0.0 -2.4133 1 {} 0 >>160 {789.H} 9.21630 0.03804 0.06496 ++ {0.0} {i.hn} {789.CB} 41.76860 1.29259 1.75627 ++ {0.0} {i.cb} {789.N} 129.03864 0.47269 0.72339 ++ {0.0} {i.n} 0.0 -3.4555 1 {} 0 >>161 {857.H} 9.43282 0.03260 0.04352 ++ {0.0} {i.hn} {857.cb} 33.86314 1.12848 1.35702 ++ {0.0} {i,i-1.cb} {857.N} 128.53398 0.49239 0.64245 ++ {0.0} {i.n} 0.0 -2.3341 1 {} 0 >>162 {903.H} 8.12967 0.03410 0.08146 ++ {0.0} {i.hn} {903.CB} 31.03406 1.18863 1.69804 ++ {0.0} {i.cb} {903.N} 127.41103 0.50492 0.98929 ++ {0.0} {i.n} 0.0 -39.8657 1 {} 0 >>163 {790.H} 8.76326 0.05130 0.09076 ++ {0.0} {i.hn} {790.CB} 41.88218 1.07304 1.56560 ++ {0.0} {i.cb} {790.N} 126.91469 0.46184 0.73230 ++ {0.0} {i.n} 0.0 -3.9161 1 {} 0 >>164 {837.H} 8.28911 0.04130 0.08902 ++ {0.0} {i.hn} {837.CB} 43.29220 1.26826 2.05829 ++ {0.0} {i.cb} {837.N} 125.50861 0.47847 0.86535 ++ {0.0} {i.n} 0.0 -8.4775 1 {} 0 >>165 {853.H} 8.52336 0.05256 0.06957 ++ {0.0} {i.hn} {853.CB} 33.30827 1.29059 1.79075 ++ {0.0} {i.cb} {853.N} 127.00178 0.49396 0.75363 ++ {0.0} {i.n} 0.0 -3.4213 1 {} 0 >>166 {807.H} 9.10168 0.03092 0.03018 ++ {0.0} {i.hn} {807.CB} 31.06175 1.24038 1.22062 ++ {0.0} {i.cb} {807.N} 126.49220 0.50144 0.49135 ++ {0.0} {i.n} 0.0 -1.5908 1 {} 0 >>167 {852.H} 8.43163 0.03002 0.03662 ++ {0.0} {i.hn} {852.cb} 30.00456 1.20499 1.38862 ++ {0.0} {i.cb} {852.N} 125.34476 0.41456 0.49696 ++ {0.0} {i.n} 0.0 -2.0253 1 {} 0 >>168 {852.H} 8.43143 0.04038 0.06675 ++ {0.0} {i.hn} {} 32.41661 1.21080 1.73003 ++ {0.0} {i-1.cb} {852.N} 125.49905 0.48748 0.78434 ++ {0.0} {i.n} 0.0 -4.1500 1 {} 0 >>169 {788.H} 8.40287 0.04375 0.07906 ++ {0.0} {i.hn} {788.CB} 38.83763 1.18627 1.79234 ++ {0.0} {i,i-1.cb} {788.N} 124.21437 0.50897 0.84197 ++ {0.0} {i.n} 0.0 -4.6940 1 {} 0 >>170 {880.H} 8.29623 0.03786 0.06361 ++ {0.0} {i.hn} {880.CB} 39.67771 1.23726 1.75240 ++ {0.0} {i,i-1.cb} {880.N} 123.98505 0.51856 0.77499 ++ {0.0} {i.n} 0.0 -3.2104 1 {} 0 >>171 {846.H} 9.03257 0.03966 0.06320 ++ {0.0} {i.hn} {846.CB} 34.45821 1.18052 1.68259 ++ {0.0} {i.cb} {846.N} 123.55757 0.49788 0.76629 ++ {0.0} {i.n} 0.0 -3.5210 1 {} 0 >>172 {843.H} 9.36060 0.03527 0.04933 ++ {0.0} {i.hn} {843.cb} 18.11282 1.13662 1.45051 ++ {0.0} {i,i-1.cb} {843.N} 123.64882 0.49282 0.70295 ++ {0.0} {i.n} 0.0 -2.8291 1 {} 0 >>173 {799.H} 8.33434 0.04298 0.08221 ++ {0.0} {i.hn} {799.cb} 41.82312 1.34909 1.92727 ++ {0.0} {i.cb} {799.N} 121.52510 0.48837 0.83919 ++ {0.0} {i.n} 0.0 -5.7617 1 {} 0 >>174 {792.H} 7.86697 0.04428 0.06378 ++ {0.0} {i.hn} {792.CB} 42.79523 1.28032 1.60571 ++ {0.0} {i.cb} {792.N} 122.09084 0.45432 0.60838 ++ {0.0} {i.n} 0.0 -2.4554 1 {} 0 >>175 {830.H} 8.82924 0.03793 0.06583 ++ {0.0} {i.hn} {830.CB} 39.59423 1.05118 1.48552 ++ {0.0} {i.cb} {830.N} 122.51686 0.49208 0.74987 ++ {0.0} {i.n} 0.0 -3.4084 1 {} 0 >>176 {812.H} 8.47116 0.03776 0.05508 ++ {0.0} {i.hn} {812.cb} 38.42699 1.18906 1.58788 ++ {0.0} {i,i-1.cb} {812.N} 122.49051 0.45992 0.65778 ++ {0.0} {i.n} 0.0 -2.8481 1 {} 0 >>177 {883.H} 7.75528 0.04147 0.06238 ++ {0.0} {i.hn} {883.cb} 37.59699 1.13574 1.56354 ++ {0.0} {i.cb} {883.N} 122.01777 0.48419 0.69046 ++ {0.0} {i.n} 0.0 -2.8273 1 {} 0 >>178 {786.H} 8.42454 0.03849 0.07701 ++ {0.0} {i.hn} {785.CB} 33.23748 1.33416 1.90594 ++ {0.0} {i-1.cb} {786.N} 122.19695 0.53115 0.97742 ++ {0.0} {i.n} 0.0 -10.1558 1 {} 0 >>179 {800.H} 9.12737 0.04141 0.05150 ++ {0.0} {i.hn} {800.cb} 32.03446 1.35781 1.63576 ++ {0.0} {i.cb} {800.N} 122.98696 0.50138 0.66359 ++ {0.0} {i.n} 0.0 -2.3990 1 {} 0 >>180 {839.H} 8.68639 0.04248 0.08219 ++ {0.0} {i.hn} {838.CB} 31.82433 1.40466 2.00665 ++ {0.0} {i.cb} {839.N} 123.04688 0.50320 0.88496 ++ {0.0} {i.n} 0.0 -6.7239 1 {} 0 >>181 {829.H} 8.78336 0.05507 0.07560 ++ {0.0} {i.hn} {829.cb} 28.40353 1.22270 1.70319 ++ {0.0} {i,i-1.cb} {829.N} 123.05648 0.54237 0.83182 ++ {0.0} {i.n} 0.0 -3.4801 1 {} 0 >>182 {898.H} 8.38475 0.03095 0.10507 ++ {0.0} {i.hn} {} 30.48086 1.34934 1.92762 ++ {0.0} {i.cb} {898.N} 123.00470 0.72754 1.99637 ++ {0.0} {i.n} 0.0 -34.5160 1 {} 0 >>183 {786.H} 8.42556 0.03494 0.11528 ++ {0.0} {i.hn} {786.CB} 29.90742 1.09099 1.55856 ++ {0.0} {i.cb} {786.N} 122.18420 0.51045 0.98800 ++ {0.0} {i.n} 0.0 -25.1851 1 {} 0 >>184 {814.H} 8.20491 0.03480 0.06143 ++ {0.0} {i.hn} {} 28.21716 1.51477 2.12383 ++ {0.0} {i.cb} {814.N} 122.55763 0.47795 0.76694 ++ {0.0} {i.n} 0.0 -4.1046 1 {} 0 >>185 {797.H} 6.85786 0.03666 0.07788 ++ {0.0} {i.hn} {797.CB} 20.79844 1.16904 1.92410 ++ {0.0} {i.cb} {797.N} 121.53418 0.51302 0.94567 ++ {0.0} {i.n} 0.0 -10.3595 1 {} 0 >>186 {902.H} 8.15838 0.03044 0.06787 ++ {0.0} {i.hn} {} 46.70767 0.39838 0.51946 ++ {0.0} {i,i-1.cb} {902.N} 119.99734 0.47568 0.77584 ++ {0.0} {i.n} 0.0 -4.3980 1 {} 0 >>187 {785.H} 8.23709 0.02576 0.05999 ++ {0.0} {i.hn} {} 46.63260 0.28722 0.37706 ++ {0.0} {i,i-1.cb} {785.N} 120.00451 0.55992 0.95352 ++ {0.0} {i.n} 0.0 -5.4633 1 {} 0 >>188 {900.H} 8.11485 0.03982 0.05689 ++ {0.0} {i.hn} {} 46.59691 0.40393 0.51728 ++ {0.0} {i,i-1.cb} {900.N} 120.02318 0.53537 0.80088 ++ {0.0} {i.n} 0.0 -3.2194 1 {} 0 >>189 {828.H} 8.69667 0.04137 0.08879 ++ {0.0} {i.hn} {828.CB} 41.92068 1.23993 1.97926 ++ {0.0} {i.cb} {828.N} 121.01472 0.48396 0.84041 ++ {0.0} {i.n} 0.0 -6.1594 1 {} 0 >>190 {886.H} 7.17449 0.04581 0.06621 ++ {0.0} {i.hn} {886.CB} 41.71817 1.25264 1.67782 ++ {0.0} {i.cb} {886.N} 120.03577 0.46717 0.65812 ++ {0.0} {i.n} 0.0 -2.7446 1 {} 0 >>191 {845.H} 6.68341 0.04390 0.09021 ++ {0.0} {i.hn} {845.CB} 43.04192 1.23633 1.76619 ++ {0.0} {i.cb} {845.N} 120.01376 0.50310 0.89812 ++ {0.0} {i.n} 0.0 -7.5537 1 {} 0 >>192 {798.H} 8.88303 0.04075 0.05370 ++ {0.0} {i.hn} {798.CB} 40.24663 1.28619 1.53483 ++ {0.0} {i.cb} {798.N} 120.64439 0.48052 0.63734 ++ {0.0} {i.n} 0.0 -2.4090 1 {} 0 >>193 {822.H} 8.40449 0.03638 0.04933 ++ {0.0} {i.hn} {821.CB} 39.51169 1.12677 1.39784 ++ {0.0} {i-1.cb} {822.N} 119.57300 0.43374 0.60142 ++ {0.0} {i.n} 0.0 -2.6456 1 {} 0 >>194 {900.H} 8.11482 0.04484 0.11357 ++ {0.0} {i.hn} {900.CB} 39.61492 1.08609 1.55156 ++ {0.0} {i,i-1.cb} {900.N} 120.02469 0.50712 0.98966 ++ {0.0} {i.n} 0.0 -33.4848 1 {} 0 >>195 {890.H} 8.29688 0.04098 0.08796 ++ {0.0} {i.hn} {890.CB} 41.22710 1.27667 1.85705 ++ {0.0} {i.cb} {890.N} 119.46455 0.45703 0.76798 ++ {0.0} {i.n} 0.0 -5.0774 1 {} 0 >>196 {893.H} 7.80688 0.04679 0.04590 ++ {0.0} {i.hn} {892.cb} 38.87894 1.03873 1.01004 ++ {0.0} {i-1.cb} {893.N} 120.01035 0.52044 0.50128 ++ {0.0} {i.n} 0.0 -1.5652 1 {} 0 >>197 {845.H} 6.68217 0.03466 0.04040 ++ {0.0} {i.hn} {844.cb} 41.15827 1.28412 1.46970 ++ {0.0} {i-1.cb} {845.N} 120.00121 0.46116 0.55971 ++ {0.0} {i.n} 0.0 -2.0638 1 {} 0 >>198 {824.H} 8.70297 0.02907 0.02942 ++ {0.0} {i.hn} {} 32.79343 1.14396 1.15662 ++ {0.0} {i-1.cb} {824.N} 120.03050 0.47640 0.48232 ++ {0.0} {i.n} 0.0 -1.6432 1 {} 0 >>199 {785.H} 8.23701 0.02557 0.08423 ++ {0.0} {i.hn} {785.CB} 33.25025 1.10679 1.58112 ++ {0.0} {i,i-1.cb} {785.N} 120.02280 0.52793 1.84349 ++ {0.0} {i.n} 0.0 -50.1710 1 {} 0 >>200 {824.H} 8.70231 0.03590 0.06529 ++ {0.0} {i.hn} {824.CB} 30.80237 1.27406 1.75911 ++ {0.0} {i.cb} {824.N} 120.01299 0.59411 0.90129 ++ {0.0} {i.n} 0.0 -3.3601 1 {} 0 >>201 {804.H} 8.99016 0.05989 0.07096 ++ {0.0} {i.hn} {804.CB} 29.74470 1.17855 1.47436 ++ {0.0} {i.cb} {804.N} 119.60699 0.60357 0.76692 ++ {0.0} {i.n} 0.0 -2.2250 1 {} 0 >>202 {811.H} 8.65092 0.04629 0.07859 ++ {0.0} {i.hn} {811.CB} 31.08545 1.25814 1.84308 ++ {0.0} {i.cb} {811.N} 119.50023 0.54876 0.91533 ++ {0.0} {i.n} 0.0 -4.8878 1 {} 0 >>203 {822.H} 8.40294 0.03786 0.07541 ++ {0.0} {i.hn} {822.CB} 28.83322 1.21633 1.94139 ++ {0.0} {i.cb} {822.N} 119.53124 0.50878 0.88975 ++ {0.0} {i.n} 0.0 -6.4598 1 {} 0 >>204 {826.H} 7.98315 0.04209 0.07055 ++ {0.0} {i.hn} {826.CB} 30.23637 1.20805 1.80345 ++ {0.0} {i.cb} {826.N} 120.02551 0.49662 0.83824 ++ {0.0} {i.n} 0.0 -5.1994 1 {} 0 >>205 {836.H} 7.75208 0.04663 0.10330 ++ {0.0} {i.hn} {836.CB} 31.67581 1.27687 1.82410 ++ {0.0} {i.cb} {836.N} 120.95638 0.49696 0.92166 ++ {0.0} {i.n} 0.0 -11.1625 1 {} 0 >>206 {895.H} 7.69071 0.03479 0.06812 ++ {0.0} {i.hn} {895.CB} 29.81325 1.18989 1.84061 ++ {0.0} {i.cb} {895.N} 120.99374 0.50634 0.86206 ++ {0.0} {i.n} 0.0 -5.4553 1 {} 0 >>207 {885.H} 7.59945 0.04274 0.06725 ++ {0.0} {i.hn} {885.CB} 30.02822 1.31243 1.70876 ++ {0.0} {i,i-1.cb} {885.N} 119.96120 0.45355 0.66692 ++ {0.0} {i.n} 0.0 -3.0644 1 {} 0 >>208 {810.H} 7.60643 0.04685 0.04913 ++ {0.0} {i.hn} {} 30.85974 2.07111 2.13210 ++ {0.0} {i,i-1.cb} {810.N} 119.46156 0.93496 0.97658 ++ {0.0} {i.n} 0.0 -1.6984 1 {} 0 >>209 {803.H} 8.83229 0.05426 0.07903 ++ {0.0} {i.hn} {803.CB} 22.09320 1.17707 1.66422 ++ {0.0} {i.cb} {803.N} 120.90551 0.50776 0.78434 ++ {0.0} {i.n} 0.0 -3.5643 1 {} 0 >>210 {804.H} 8.98453 0.03463 0.04463 ++ {0.0} {i.hn} {803.CB} 22.13485 1.02703 1.30172 ++ {0.0} {i-1.cb} {804.N} 119.59006 0.50638 0.68272 ++ {0.0} {i.n} 0.0 -2.4899 1 {} 0 >>211 {885.H} 7.59024 0.03716 0.06356 ++ {0.0} {i.hn} {} 28.67178 1.20854 1.71612 ++ {0.0} {i,i-1.cb} {885.N} 120.02557 0.47741 0.81126 ++ {0.0} {i.n} 0.0 -5.3970 1 {} 0 >>212 {849.H} 8.83818 0.03725 0.10844 ++ {0.0} {i.hn} {849.CB} 39.42534 1.10243 1.99144 ++ {0.0} {i,i-1.cb} {849.N} 117.95647 0.50263 0.92798 ++ {0.0} {i.n} 0.0 -10.5557 1 {} 0 >>213 {791.H} 8.34634 0.04032 0.07920 ++ {0.0} {i.hn} {791.cb} 38.08013 1.27515 2.02842 ++ {0.0} {i.cb} {791.N} 118.00098 0.49296 0.88152 ++ {0.0} {i.n} 0.0 -7.6623 1 {} 0 >>214 {892.H} 7.68381 0.03896 0.05242 ++ {0.0} {i.hn} {891.CB} 41.15431 1.23749 1.46671 ++ {0.0} {i-1.cb} {892.N} 117.99886 0.47412 0.61932 ++ {0.0} {i.n} 0.0 -2.3392 1 {} 0 >>215 {892.H} 7.68464 0.04600 0.08146 ++ {0.0} {i.hn} {892.cb} 38.91541 1.10014 1.78004 ++ {0.0} {i.cb} {892.N} 118.01183 0.49716 0.84453 ++ {0.0} {i.n} 0.0 -5.3863 1 {} 0 >>216 {873.H} 7.88034 0.04479 0.07679 ++ {0.0} {i.hn} {873.cb} 37.63311 1.11863 1.66269 ++ {0.0} {i.cb} {873.N} 117.43945 0.49922 0.78108 ++ {0.0} {i.n} 0.0 -3.7272 1 {} 0 >>217 {825.H} 8.29964 0.04840 0.08068 ++ {0.0} {i.hn} {825.CB} 32.76023 1.17807 1.70350 ++ {0.0} {i.cb} {825.N} 118.00661 0.49636 0.75044 ++ {0.0} {i.n} 0.0 -3.3247 1 {} 0 >>218 {867.H} 8.14838 0.03831 0.05983 ++ {0.0} {i.hn} {867.cb} 34.10799 1.10597 1.51251 ++ {0.0} {i.cb} {867.N} 117.68501 0.46440 0.64472 ++ {0.0} {i.n} 0.0 -2.6529 1 {} 0 >>219 {817.H} 7.82089 0.04290 0.08003 ++ {0.0} {i.hn} {817.CB} 32.75640 1.11249 1.88634 ++ {0.0} {i.cb} {817.N} 117.54508 0.50553 0.87315 ++ {0.0} {i.n} 0.0 -5.9487 1 {} 0 >>220 {869.H} 8.89878 0.04716 0.06414 ++ {0.0} {i.hn} {869.CB} 29.32906 1.29111 1.55941 ++ {0.0} {i.cb} {869.N} 118.53402 0.49754 0.68317 ++ {0.0} {i.n} 0.0 -2.5886 1 {} 0 >>221 {862.H} 8.95382 0.03351 0.04031 ++ {0.0} {i.hn} {} 29.30607 0.95680 1.11145 ++ {0.0} {i.cb} {862.N} 117.52202 0.47222 0.58488 ++ {0.0} {i.n} 0.0 -2.1313 1 {} 0 >>222 {887.H} 8.40724 0.03531 0.06336 ++ {0.0} {i.hn} {887.CB} 32.22331 1.13586 1.57467 ++ {0.0} {i.cb} {887.N} 119.02097 0.46130 0.72545 ++ {0.0} {i.n} 0.0 -3.7971 1 {} 0 >>223 {816.H} 8.03553 0.04047 0.05490 ++ {0.0} {i.hn} {816.CB} 31.47742 1.23571 1.55613 ++ {0.0} {i.cb} {816.N} 117.92801 0.46353 0.62789 ++ {0.0} {i.n} 0.0 -2.5144 1 {} 0 >>224 {825.H} 8.29741 0.04344 0.04362 ++ {0.0} {i.hn} {824.CB} 30.73275 1.02024 1.02523 ++ {0.0} {i-1.cb} {825.N} 118.01945 0.46860 0.47092 ++ {0.0} {i.n} 0.0 -1.6308 1 {} 0 >>225 {813.H} 8.09577 0.04245 0.06853 ++ {0.0} {i.hn} {813.cb} 29.06828 1.17392 1.75257 ++ {0.0} {i.cb} {813.N} 117.47733 0.47468 0.75199 ++ {0.0} {i.n} 0.0 -3.9028 1 {} 0 >>226 {896.H} 7.77406 0.04947 0.10083 ++ {0.0} {i.hn} {896.cb} 29.70873 1.30279 1.86113 ++ {0.0} {i.cb} {896.N} 119.06293 0.49278 0.89449 ++ {0.0} {i.n} 0.0 -8.7819 1 {} 0 >>227 {818.H} 7.82630 0.03552 0.07476 ++ {0.0} {i.hn} {} 30.77802 1.12999 1.82911 ++ {0.0} {i,i-1.cb} {818.N} 118.39563 0.51311 0.85332 ++ {0.0} {i.n} 0.0 -4.8157 1 {} 0 >>228 {889.H} 7.89103 0.04669 0.07899 ++ {0.0} {i.hn} {889.CB} 31.95649 1.28039 1.82913 ++ {0.0} {i,i-1.cb} {889.N} 117.98250 0.50262 0.77978 ++ {0.0} {i.n} 0.0 -3.6177 1 {} 0 >>229 {795.H} 7.90005 0.04307 0.06529 ++ {0.0} {i.hn} {795.CB} 30.57124 1.39946 1.99923 ++ {0.0} {i.cb} {795.N} 118.04070 0.51588 0.83076 ++ {0.0} {i.n} 0.0 -4.1651 1 {} 0 >>230 {801.H} 9.17097 0.04015 0.03993 ++ {0.0} {i.hn} {801.cb} 27.53260 1.14962 1.14395 ++ {0.0} {i.cb} {801.N} 119.01418 0.49324 0.49039 ++ {0.0} {i.n} 0.0 -1.6135 1 {} 0 >>231 {889.H} 7.88932 0.04134 0.08449 ++ {0.0} {i.hn} {} 29.33442 1.01151 1.85017 ++ {0.0} {i,i-1.cb} {889.N} 117.99255 0.47486 0.84864 ++ {0.0} {i.n} 0.0 -7.6240 1 {} 0 >>232 {821.H} 8.80474 0.03106 0.03799 ++ {0.0} {i.hn} {820.cb} 41.97443 1.03652 1.18767 ++ {0.0} {i-1.cb} {821.N} 116.15827 0.43373 0.52398 ++ {0.0} {i.n} 0.0 -2.0492 1 {} 0 >>233 {820.H} 7.44279 0.03655 0.08285 ++ {0.0} {i.hn} {820.CB} 41.95281 1.14600 1.88614 ++ {0.0} {i,i-1.cb} {820.N} 115.55410 0.50706 0.86647 ++ {0.0} {i.n} 0.0 -5.5732 1 {} 0 >>234 {821.H} 8.80798 0.03900 0.04694 ++ {0.0} {i.hn} {821.cb} 39.54129 1.22792 1.39317 ++ {0.0} {i.cb} {821.N} 116.15827 0.47200 0.56121 ++ {0.0} {i.n} 0.0 -2.0010 1 {} 0 >>235 {884.H} 8.38025 0.03841 0.04119 ++ {0.0} {i.hn} {883.cb} 37.54258 1.00701 1.07838 ++ {0.0} {i-1.cb} {884.N} 115.52582 0.46487 0.51415 ++ {0.0} {i.n} 0.0 -1.8153 1 {} 0 >>236 {872.H} 7.30463 0.03341 0.06031 ++ {0.0} {i.hn} {872.cb} 41.11392 1.11945 1.73866 ++ {0.0} {i.cb} {872.N} 115.52906 0.50124 0.83721 ++ {0.0} {i.n} 0.0 -4.9217 1 {} 0 >>237 {881.H} 9.14360 0.04361 0.06567 ++ {0.0} {i.hn} {881.CB} 34.04149 1.22146 1.56384 ++ {0.0} {i.cb} {881.N} 116.00412 0.53876 0.75491 ++ {0.0} {i.n} 0.0 -2.7101 1 {} 0 >>238 {868.H} 8.59899 0.03506 0.03787 ++ {0.0} {i.hn} {867.cb} 34.10922 1.13951 1.22797 ++ {0.0} {i-1.cb} {868.N} 115.47487 0.49070 0.54047 ++ {0.0} {i.n} 0.0 -1.8060 1 {} 0 >>239 {809.H} 6.41721 0.03668 0.05410 ++ {0.0} {i.hn} {} 34.28725 1.29301 1.66328 ++ {0.0} {i.cb} {809.N} 116.51820 0.47426 0.68169 ++ {0.0} {i.n} 0.0 -2.8843 1 {} 0 >>240 {884.H} 8.38156 0.03720 0.06577 ++ {0.0} {i.hn} {884.CB} 28.51843 1.25920 1.85599 ++ {0.0} {i.cb} {884.N} 115.51286 0.47883 0.80484 ++ {0.0} {i.n} 0.0 -5.0848 1 {} 0 >>241 {796.H} 7.16594 0.03857 0.06076 ++ {0.0} {i.hn} {796.cb} 30.64734 1.28184 1.79435 ++ {0.0} {i.cb} {796.N} 115.34218 0.51118 0.79200 ++ {0.0} {i.n} 0.0 -3.6011 1 {} 0 >>242 {819.H} 7.24935 0.05513 0.09904 ++ {0.0} {i.hn} {819.CB} 38.43924 1.19073 2.02488 ++ {0.0} {i,i-1.cb} {819.N} 113.48183 0.50373 0.89475 ++ {0.0} {i.n} 0.0 -7.2525 1 {} 0 >>243 {844.H} 7.14762 0.05326 0.08500 ++ {0.0} {i.hn} {844.cb} 41.19514 1.19858 1.91801 ++ {0.0} {i.cb} {844.N} 114.61699 0.49397 0.84320 ++ {0.0} {i.n} 0.0 -5.5387 1 {} 0 >>244 {874.H} 7.09061 0.03719 0.04277 ++ {0.0} {i.hn} {873.cb} 37.64111 1.14089 1.28905 ++ {0.0} {i-1.cb} {874.N} 114.46666 0.47627 0.55385 ++ {0.0} {i.n} 0.0 -1.9386 1 {} 0 >>245 {831.H} 8.00973 0.04205 0.04457 ++ {0.0} {i.hn} {831.cb} 33.24496 1.14202 2.24189 ++ {0.0} {i.cb} {831.N} 114.84318 0.49768 0.53730 ++ {0.0} {i.n} 0.0 -1.7632 1 {} 0 >>246 {874.H} 7.09399 0.04820 0.07916 ++ {0.0} {i.hn} {874.CB} 36.02589 1.19636 1.76164 ++ {0.0} {i.cb} {874.N} 114.47483 0.46693 0.77311 ++ {0.0} {i.n} 0.0 -4.7137 1 {} 0 >>247 {897.H} 7.78637 0.04344 0.06873 ++ {0.0} {i.hn} {896.cb} 29.74214 1.09933 1.73124 ++ {0.0} {i-1.cb} {897.N} 114.00326 0.51898 0.86797 ++ {0.0} {i.n} 0.0 -4.9543 1 {} 0 >>248 {794.H} 7.43190 0.04680 0.06757 ++ {0.0} {i.hn} {794.CB} 29.05252 1.25740 1.63951 ++ {0.0} {i.cb} {794.N} 113.49694 0.46995 0.57792 ++ {0.0} {i.n} 0.0 -2.1069 1 {} 0 >>249 {802.H} 7.45006 0.03212 0.04391 ++ {0.0} {i.hn} {801.cb} 27.54837 1.15176 1.58862 ++ {0.0} {i-1.cb} {802.N} 114.54047 0.48664 0.69099 ++ {0.0} {i.n} 0.0 -2.7975 1 {} 0 >>250 {808.H} 7.66060 0.04326 0.04779 ++ {0.0} {i.hn} {807.cb} 30.93433 1.17297 1.23689 ++ {0.0} {i-1.cb} {808.N} 111.50590 0.48195 0.52678 ++ {0.0} {i.n} 0.0 -1.7892 1 {} 0 >>251 {808.H} 7.65906 0.03664 0.06561 ++ {0.0} {i.hn} {808.CB} 26.29152 1.22081 1.66816 ++ {0.0} {i.cb} {808.N} 111.46936 0.46002 0.72982 ++ {0.0} {i.n} 0.0 -3.9246 1 {} 0 >>252 {784.H} 8.61656 0.02976 0.04449 ++ {0.0} {i.hn} {} 46.68480 0.34519 0.41220 ++ {0.0} {i.cb} {784.N} 111.00258 0.49317 0.77688 ++ {0.0} {i.n} 0.0 -3.8209 1 {} 0 >>253 {901.H} 8.45168 0.03178 0.07489 ++ {0.0} {i.hn} {} 39.58800 1.03149 1.82560 ++ {0.0} {i.cb} {901.N} 111.01504 0.50825 0.93495 ++ {0.0} {i.n} 0.0 -10.1147 1 {} 0 >>254 {894.H} 7.73891 0.04144 0.06504 ++ {0.0} {i.hn} {894.CB} 38.16895 1.24505 1.73322 ++ {0.0} {i.cb} {894.N} 109.92635 0.40893 0.62647 ++ {0.0} {i.n} 0.0 -3.4671 1 {} 0 >>255 {899.H} 8.38118 0.03612 0.06815 ++ {0.0} {i.hn} {} 30.36562 1.22071 1.88348 ++ {0.0} {i.cb} {899.N} 109.37343 0.49275 0.84456 ++ {0.0} {i.n} 0.0 -5.6741 1 {} 0 >>256 {850.H} 7.49639 0.03287 0.05264 ++ {0.0} {i.hn} {} 39.40154 1.18017 1.65234 ++ {0.0} {i.cb} {850.N} 107.95987 0.44420 0.68944 ++ {0.0} {i.n} 0.0 -3.6231 1 {} 0 >>257 {844.H} 7.14754 0.03163 0.02297 ++ {0.0} {i.hn} {843.cb} 18.16959 0.53948 0.77069 ++ {0.0} {i-1.cb} {844.N} 114.56538 0.55528 0.39711 ++ {0.0} {i.n} 0.0 -1.2630 1 {} 0 >>258 {894.H} 7.74704 0.03931 0.03218 ++ {0.0} {i.hn} {893.cb} 18.26864 1.05640 0.92984 ++ {0.0} {i-1.cb} {894.N} 109.96951 0.47759 0.39266 ++ {0.0} {i.n} 0.0 -1.3778 1 {} 0 >>259 {898.H} 8.38736 0.03781 0.06677 ++ {0.0} {i.hn} {897.cb} 69.84441 1.08923 1.73102 ++ {0.0} {i-1.cb} {898.N} 123.11435 0.49253 0.78175 ++ {0.0} {i.n} 0.0 -3.9314 1 {} 0 >>260 {855.H} 8.48645 0.03898 0.06604 ++ {0.0} {i.hn} {855.CB} 67.60412 0.98945 1.46353 ++ {0.0} {i.cb} {855.N} 121.54137 0.48933 0.79706 ++ {0.0} {i.n} 0.0 -4.3725 1 {} 0 >>261 {883.H} 7.75607 0.03496 0.04169 ++ {0.0} {i.hn} {882.CB} 66.00507 1.06308 1.24356 ++ {0.0} {i-1.cb} {883.N} 122.00475 0.46247 0.56483 ++ {0.0} {i.n} 0.0 -2.0840 1 {} 0 >>262 {856.H} 8.26308 0.04078 0.04858 ++ {0.0} {i.hn} {855.CB} 67.63644 1.05489 1.20515 ++ {0.0} {i-1.cb} {856.N} 119.48732 0.44061 0.52620 ++ {0.0} {i.n} 0.0 -2.0140 1 {} 0 >>263 {836.H} 7.75314 0.03764 0.04477 ++ {0.0} {i.hn} {835.cb} 64.10976 1.09319 1.26978 ++ {0.0} {i-1.cb} {836.N} 120.84283 0.44094 0.55568 ++ {0.0} {i.n} 0.0 -2.1936 1 {} 0 >>264 {806.H} 7.75362 0.04254 0.09224 ++ {0.0} {i.hn} {806.cb} 63.66077 1.04101 1.86092 ++ {0.0} {i.cb} {806.N} 120.04708 0.48305 0.87446 ++ {0.0} {i.n} 0.0 -8.5533 1 {} 0 >>265 {869.H} 8.89976 0.04388 0.06272 ++ {0.0} {i.hn} {868.cb} 67.69921 1.04905 1.26092 ++ {0.0} {i-1.cb} {869.N} 118.52813 0.51552 0.65632 ++ {0.0} {i.n} 0.0 -2.2326 1 {} 0 >>266 {849.H} 8.84036 0.04004 0.03949 ++ {0.0} {i.hn} {} 63.04537 1.04845 1.03815 ++ {0.0} {i,i-1.cb} {849.N} 117.96214 0.44768 0.44024 ++ {0.0} {i.n} 0.0 -1.5963 1 {} 0 >>267 {835.H} 8.16822 0.04009 0.05431 ++ {0.0} {i.hn} {834.CB} 69.90063 1.04393 1.29953 ++ {0.0} {i-1.cb} {835.N} 116.57825 0.52417 0.71036 ++ {0.0} {i.n} 0.0 -2.5168 1 {} 0 >>268 {868.H} 8.59452 0.04611 0.08165 ++ {0.0} {i.hn} {868.CB} 67.69697 1.24877 1.95328 ++ {0.0} {i.cb} {868.N} 115.45057 0.50573 0.88594 ++ {0.0} {i.n} 0.0 -6.5385 1 {} 0 >>269 {848.H} 8.58028 0.03483 0.06725 ++ {0.0} {i.hn} {} 63.05771 1.14110 1.56710 ++ {0.0} {i.cb} {848.N} 116.02843 0.51160 0.84943 ++ {0.0} {i.n} 0.0 -4.7777 1 {} 0 >>270 {835.H} 8.17265 0.04952 0.08335 ++ {0.0} {i.hn} {835.CB} 64.07161 1.11047 1.90651 ++ {0.0} {i.cb} {835.N} 116.60982 0.49951 0.85745 ++ {0.0} {i.n} 0.0 -5.7260 1 {} 0 >>271 {834.H} 8.06141 0.04238 0.10031 ++ {0.0} {i.hn} {834.CB} 69.88659 1.12481 1.80195 ++ {0.0} {i.cb} {834.N} 114.91665 0.49350 0.86160 ++ {0.0} {i.n} 0.0 -6.3860 1 {} 0 >>272 {897.H} 7.78744 0.04182 0.09624 ++ {0.0} {i.hn} {897.CB} 69.79726 1.19573 1.70819 ++ {0.0} {i.cb} {897.N} 114.00762 0.50684 0.96185 ++ {0.0} {i.n} 0.0 -15.8701 1 {} 0 >>273 {784.H} 8.61429 0.04871 0.08858 ++ {0.0} {i.hn} {} 63.96257 1.28979 1.84256 ++ {0.0} {i-1.cb} {784.N} 111.00684 0.49733 0.93821 ++ {0.0} {i.n} 0.0 -14.2980 1 {} 0 >>274 {832.H} 8.38486 0.04113 0.05061 ++ {0.0} {i.hn} {} 71.98310 1.16297 1.33630 ++ {0.0} {i.cb} {832.N} 103.01215 0.49936 0.60870 ++ {0.0} {i.n} 0.0 -2.0777 1 {} 0 >>275 {805.H} 6.86262 0.05902 0.09112 ++ {0.0} {i.hn} {805.cb} 68.72985 1.12901 1.75356 ++ {0.0} {i,i-1.cb} {805.N} 99.78977 0.48675 0.80541 ++ {0.0} {i.n} 0.0 -4.6991 1 {} 0 >>276 {875.H} 9.12034 0.04202 0.06003 ++ {0.0} {i.hn} {} 54.08223 1.02188 0.89319 ++ {0.0} {i.cb} {875.N} 129.49562 0.44418 0.36946 ++ {0.0} {i.n} 0.0 -1.1113 1 {} 0 >>277 {875.H} 9.12012 0.04227 0.03901 ++ {0.0} {i.hn} {874.CB} 35.89647 0.76505 1.09293 ++ {0.0} {i-1.cb} {875.N} 129.54225 0.67569 0.60620 ++ {0.0} {i.n} 0.0 -1.1772 1 {} 0 >>278 {875.H} 9.12796 0.04202 0.06003 ++ {0.0} {i.hn} {} 44.32066 1.02188 0.89319 ++ {0.0} {i,i-1.ca} {875.N} 129.49562 0.44418 0.36946 ++ {0.0} {i.n} 0.0 1.1113 1 {} 0 >>279 {789.H} 9.21142 0.04070 0.05011 ++ {0.0} {i.hn} {788.CB} 38.83750 1.15236 1.37467 ++ {0.0} {i-1.cb} {789.N} 128.97638 0.39525 0.50351 ++ {0.0} {i.n} 0.0 -1.7879 1 {} 0 >>280 {857.H} 9.43334 0.04393 0.05785 ++ {0.0} {i.hn} {} 60.12514 1.06608 1.20598 ++ {0.0} {i-1.ca} {857.N} 128.54735 0.48543 0.57257 ++ {0.0} {i.n} 0.0 1.5823 1 {} 0 >>281 {857.H} 9.42666 0.04105 0.03638 ++ {0.0} {i.hn} {} 41.34282 1.31709 1.20989 ++ {0.0} {i,i-1.cb} {857.N} 128.56995 0.42761 0.35360 ++ {0.0} {i.n} 0.0 -1.1067 1 {} 0 >>282 {903.H} 8.12414 0.03353 0.05158 ++ {0.0} {i.hn} {902.cb} 29.77113 1.12519 1.48436 ++ {0.0} {i-1.cb} {903.N} 127.42004 0.50937 0.83407 ++ {0.0} {i.n} 0.0 -4.4763 1 {} 0 >>283 {858.H} 7.20704 0.05212 0.06640 ++ {0.0} {i.hn} {858.CA} 57.22081 1.20666 1.49790 ++ {0.0} {i.ca} {858.N} 126.96427 0.50905 0.68372 ++ {0.0} {i.n} 0.0 1.9764 1 {} 0 >>284 {858.H} 7.20861 0.03830 0.03277 ++ {0.0} {i.hn} {857.CA} 53.26741 0.52046 0.74351 ++ {0.0} {i-1.ca} {858.N} 126.94173 0.59913 0.47476 ++ {0.0} {i.n} 0.0 1.0751 1 {} 0 >>285 {858.H} 7.21793 0.02801 0.02649 ++ {0.0} {i.hn} {857.cb} 33.87888 0.78381 1.11972 ++ {0.0} {i-1.cb} {858.N} 127.04549 0.73714 0.70260 ++ {0.0} {i.n} 0.0 -0.7937 1 {} 0 >>286 {858.H} 7.20206 0.03624 0.04515 ++ {0.0} {i.hn} {858.CB} 31.56599 1.19993 1.36900 ++ {0.0} {i.cb} {858.N} 126.96017 0.49676 0.60655 ++ {0.0} {i.n} 0.0 -1.0666 1 {} 0 >>287 {853.H} 8.52412 0.04078 0.04191 ++ {0.0} {i.hn} {852.cb} 29.98083 1.07153 1.09299 ++ {0.0} {i-1.cb} {853.N} 126.99317 0.47248 0.48663 ++ {0.0} {i.n} 0.0 -1.6729 1 {} 0 >>288 {877.H} 9.01271 0.04115 0.04821 ++ {0.0} {i.hn} {877.ca} 50.51853 1.10796 1.27034 ++ {0.0} {i.ca} {877.N} 127.08710 0.45810 0.54668 ++ {0.0} {i.n} 0.0 1.6095 1 {} 0 >>289 {877.H} 9.01238 0.04345 0.05726 ++ {0.0} {i.hn} {} 46.29071 1.18705 1.40435 ++ {0.0} {i,i-1.cb} {877.N} 127.09150 0.44573 0.57587 ++ {0.0} {i.n} 0.0 -1.8336 1 {} 0 >>290 {877.H} 9.01701 0.04827 0.05362 ++ {0.0} {i.hn} {} 40.24058 1.18933 1.28844 ++ {0.0} {i,i-1.cb} {877.N} 127.04192 0.54834 0.61957 ++ {0.0} {i.n} 0.0 -1.4921 1 {} 0 >>291 {807.H} 9.09894 0.03132 0.02886 ++ {0.0} {i.hn} {806.cb} 63.60851 1.10082 0.98932 ++ {0.0} {i-1.cb} {807.N} 126.40780 0.37950 0.32990 ++ {0.0} {i.n} 0.0 -0.9185 1 {} 0 >>292 {859.H} 6.54322 0.04206 0.05466 ++ {0.0} {i.hn} {859.ca} 60.17694 1.02689 1.30091 ++ {0.0} {i.ca} {859.N} 125.49995 0.50207 0.65813 ++ {0.0} {i.n} 0.0 1.2056 1 {} 0 >>293 {859.H} 6.54597 0.05996 0.05247 ++ {0.0} {i.hn} {859.CB} 36.13359 1.36621 1.28870 ++ {0.0} {i.cb} {859.N} 125.37670 0.51454 0.45366 ++ {0.0} {i.n} 0.0 -0.7430 1 {} 0 >>294 {837.H} 8.28984 0.05095 0.09712 ++ {0.0} {i.hn} {836.cb} 31.70002 1.32203 1.88861 ++ {0.0} {i-1.cb} {837.N} 125.49905 0.48748 0.87737 ++ {0.0} {i.n} 0.0 -4.1500 1 {} 0 >>295 {788.H} 8.39500 0.04375 0.09003 ++ {0.0} {i.hn} {} 30.83561 1.32840 1.89772 ++ {0.0} {i,i-1.cb} {788.N} 124.21437 0.50897 0.90532 ++ {0.0} {i.n} 0.0 -4.6940 1 {} 0 >>296 {880.H} 8.30087 0.03369 0.03146 ++ {0.0} {i.hn} {} 28.00641 0.92701 0.85656 ++ {0.0} {i,i-1.cb} {880.N} 124.01469 0.60101 0.53806 ++ {0.0} {i.n} 0.0 -0.7521 1 {} 0 >>297 {788.H} 8.40181 0.04084 0.08652 ++ {0.0} {i.hn} {788.ca} 61.84110 1.07201 1.75124 ++ {0.0} {i.ca} {788.N} 124.14956 1.36800 1.91957 ++ {0.0} {i.n} 0.0 5.1191 1 {} 0 >>298 {846.H} 9.04070 0.04422 0.05890 ++ {0.0} {i.hn} {} 42.88728 1.20096 1.43248 ++ {0.0} {i-1.cb} {846.N} 123.57536 0.44375 0.57155 ++ {0.0} {i.n} 0.0 -1.4587 1 {} 0 >>299 {843.H} 9.35671 0.03073 0.03455 ++ {0.0} {i.hn} {} 39.38139 1.47723 1.58588 ++ {0.0} {i,i-1.cb} {843.N} 123.58250 0.45801 0.50693 ++ {0.0} {i.n} 0.0 -1.1628 1 {} 0 >>300 {815.H} 8.74096 0.04340 0.05899 ++ {0.0} {i.hn} {815.CB} 38.18208 1.05316 1.33307 ++ {0.0} {i.cb} {815.N} 122.85689 0.45755 0.62273 ++ {0.0} {i.n} 0.0 -1.6254 1 {} 0 >>301 {800.H} 9.12371 0.04153 0.05137 ++ {0.0} {i.hn} {799.CB} 41.79765 1.18520 1.43443 ++ {0.0} {i-1.cb} {800.N} 122.91823 0.46335 0.57902 ++ {0.0} {i.n} 0.0 -1.3841 1 {} 0 >>302 {854.H} 9.40323 0.04916 0.06341 ++ {0.0} {i.hn} {854.CB} 40.38165 1.16991 1.51930 ++ {0.0} {i.cb} {854.N} 123.01627 0.55233 0.78416 ++ {0.0} {i.n} 0.0 -1.7899 1 {} 0 >>303 {854.H} 9.40513 0.03721 0.03796 ++ {0.0} {i.hn} {853.CB} 33.28836 1.16524 1.18362 ++ {0.0} {i-1.cb} {854.N} 122.98709 0.48176 0.49217 ++ {0.0} {i.n} 0.0 -1.0615 1 {} 0 >>304 {814.H} 8.20491 0.03480 0.07189 ++ {0.0} {i.hn} {813.cb} 29.04049 1.48705 2.12436 ++ {0.0} {i-1.cb} {814.N} 122.55763 0.47795 0.83497 ++ {0.0} {i.n} 0.0 -4.1046 1 {} 0 >>305 {812.H} 8.46809 0.03776 0.06752 ++ {0.0} {i.hn} {} 30.62951 1.18906 1.83440 ++ {0.0} {i,i-1.cb} {812.N} 122.49051 0.45992 0.75212 ++ {0.0} {i.n} 0.0 -2.8481 1 {} 0 >>306 {830.H} 8.83484 0.03705 0.04097 ++ {0.0} {i.hn} {829.cb} 28.33891 1.11437 1.22883 ++ {0.0} {i-1.cb} {830.N} 122.56155 0.59530 0.67949 ++ {0.0} {i.n} 0.0 -1.2097 1 {} 0 >>307 {814.H} 8.20565 0.05136 0.10929 ++ {0.0} {i.hn} {813.CA} 59.55213 1.14159 1.63084 ++ {0.0} {i-1.ca} {814.N} 122.54428 0.49359 0.93141 ++ {0.0} {i.n} 0.0 9.1909 1 {} 0 >>308 {792.H} 7.86081 0.03898 0.05006 ++ {0.0} {i.hn} {791.cb} 37.97303 1.07985 1.22801 ++ {0.0} {i-1.cb} {792.N} 122.09809 0.48680 0.60156 ++ {0.0} {i.n} 0.0 -1.3590 1 {} 0 >>309 {883.H} 7.75451 0.04916 0.09745 ++ {0.0} {i.hn} {882.CA} 56.28336 0.92016 1.68156 ++ {0.0} {i-1.ca} {883.N} 122.01780 0.49108 0.86106 ++ {0.0} {i.n} 0.0 3.3696 1 {} 0 >>310 {855.H} 8.47659 0.04988 0.06135 ++ {0.0} {i.hn} {854.CB} 40.29103 1.00522 1.19606 ++ {0.0} {i-1.cb} {855.N} 121.54931 0.43084 0.54780 ++ {0.0} {i.n} 0.0 -1.1405 1 {} 0 >>311 {799.H} 8.33581 0.04988 0.06135 ++ {0.0} {i.hn} {798.cb} 40.29103 1.00522 1.19606 ++ {0.0} {i-1.cb} {799.N} 121.54931 0.43084 0.54780 ++ {0.0} {i.n} 0.0 -1.1405 1 {} 0 >>312 {797.H} 6.86007 0.03397 0.04979 ++ {0.0} {i.hn} {796.CB} 30.60582 1.11007 1.65065 ++ {0.0} {i-1.cb} {797.N} 121.52690 0.54812 0.84518 ++ {0.0} {i.n} 0.0 -1.8140 1 {} 0 >>313 {895.H} 7.69265 0.03002 0.03948 ++ {0.0} {i.hn} {894.CA} 63.52632 0.94788 1.24504 ++ {0.0} {i-1.ca} {895.N} 120.96861 0.53145 0.72905 ++ {0.0} {i.n} 0.0 1.3227 1 {} 0 >>314 {895.H} 7.68904 0.05171 0.06075 ++ {0.0} {i.hn} {894.cb} 38.15225 1.02608 1.21207 ++ {0.0} {i-1.cb} {895.N} 120.94496 0.41235 0.53275 ++ {0.0} {i.n} 0.0 -1.1735 1 {} 0 >>315 {803.H} 8.83406 0.04347 0.05952 ++ {0.0} {i.hn} {802.ca} 56.43276 1.21004 1.50944 ++ {0.0} {i-1.ca} {803.N} 120.95246 0.55387 0.78747 ++ {0.0} {i.n} 0.0 1.4369 1 {} 0 >>316 {803.H} 8.83547 0.03789 0.04236 ++ {0.0} {i.hn} {802.cb} 44.89349 1.08647 1.21475 ++ {0.0} {i-1.cb} {803.N} 120.93250 0.39950 0.46060 ++ {0.0} {i.n} 0.0 -0.9809 1 {} 0 >>317 {798.H} 8.87864 0.04416 0.04981 ++ {0.0} {i.hn} {797.cb} 20.79491 1.15523 1.36282 ++ {0.0} {i-1.cb} {798.N} 120.62533 0.44923 0.55425 ++ {0.0} {i.n} 0.0 -1.0844 1 {} 0 >>318 {824.H} 8.70157 0.03920 0.09664 ++ {0.0} {i.hn} {823.CA} 59.71181 1.15295 2.14478 ++ {0.0} {i-1.ca} {824.N} 120.01770 0.50300 0.93737 ++ {0.0} {i.n} 0.0 6.0900 1 {} 0 >>319 {806.H} 7.75029 0.03289 0.04956 ++ {0.0} {i.hn} {805.CB} 68.71564 1.08190 1.50742 ++ {0.0} {i-1.cb} {806.N} 119.99838 0.49543 0.74443 ++ {0.0} {i.n} 0.0 -1.6704 1 {} 0 >>320 {826.H} 7.97887 0.04870 0.06165 ++ {0.0} {i.hn} {825.CB} 32.74180 1.28158 1.58007 ++ {0.0} {i-1.cb} {826.N} 120.03414 0.51306 0.63969 ++ {0.0} {i.n} 0.0 -1.1031 1 {} 0 >>321 {810.H} 7.60564 0.04600 0.12419 ++ {0.0} {i.hn} {810.CA} 59.08434 1.40288 2.00412 ++ {0.0} {i.ca} {810.N} 119.48094 1.27690 1.86722 ++ {0.0} {i.n} 0.0 5.8336 1 {} 0 >>322 {886.H} 7.17335 0.05119 0.10111 ++ {0.0} {i.hn} {} 59.29352 1.41753 2.02504 ++ {0.0} {i.ca} {886.N} 120.05224 0.43969 0.79374 ++ {0.0} {i.n} 0.0 4.2657 1 {} 0 >>323 {811.H} 8.64996 0.05062 0.10121 ++ {0.0} {i.hn} {810.CA} 59.20890 1.09471 2.00890 ++ {0.0} {i-1.ca} {811.N} 119.49728 0.47337 0.88867 ++ {0.0} {i.n} 0.0 6.7739 1 {} 0 >>324 {842.H} 9.43897 0.04280 0.06055 ++ {0.0} {i.hn} {842.CB} 39.15652 1.01449 1.37687 ++ {0.0} {i.cb} {842.N} 118.96683 0.44791 0.67824 ++ {0.0} {i.n} 0.0 -1.7104 1 {} 0 >>325 {801.H} 9.17665 0.07262 0.10131 ++ {0.0} {i.hn} {800.cb} 32.08932 1.20243 1.52364 ++ {0.0} {i-1.cb} {801.N} 118.99055 0.47972 0.65341 ++ {0.0} {i.n} 0.0 -1.3024 1 {} 0 >>326 {801.H} 9.17783 0.04270 0.06586 ++ {0.0} {i.hn} {800.ca} 55.12198 0.97595 1.32542 ++ {0.0} {i-1.ca} {801.N} 119.01125 0.48075 0.74413 ++ {0.0} {i.n} 0.0 1.8376 1 {} 0 >>327 {870.H} 9.04375 0.03082 0.06145 ++ {0.0} {i.hn} {870.cb} 68.17746 0.94411 1.35805 ++ {0.0} {i.cb} {870.N} 119.12901 0.46790 0.73615 ++ {0.0} {i.n} 0.0 -1.9472 1 {} 0 >>328 {870.H} 9.04449 0.05178 0.06106 ++ {0.0} {i.hn} {} 29.12046 1.09313 1.34283 ++ {0.0} {i-1.cb} {870.N} 119.13915 0.43243 0.57927 ++ {0.0} {i.n} 0.0 -1.2581 1 {} 0 >>329 {810.H} 7.60481 0.02707 0.03593 ++ {0.0} {i.hn} {} 34.21394 1.10114 1.39158 ++ {0.0} {i,i-1.cb} {810.N} 119.33996 0.44268 0.55127 ++ {0.0} {i.n} 0.0 -1.1009 1 {} 0 >>330 {818.H} 7.82893 0.04716 0.08546 ++ {0.0} {i.hn} {} 32.91205 1.29111 1.81724 ++ {0.0} {i,i-1.cb} {818.N} 118.53402 0.49754 0.83538 ++ {0.0} {i.n} 0.0 -2.5886 1 {} 0 >>331 {871.H} 8.23015 0.04498 0.05668 ++ {0.0} {i.hn} {870.CB} 68.23943 1.19308 1.43515 ++ {0.0} {i-1.cb} {871.N} 117.99319 0.63664 0.83761 ++ {0.0} {i.n} 0.0 -1.2141 1 {} 0 >>332 {816.H} 8.03073 0.06395 0.07772 ++ {0.0} {i.hn} {815.cb} 38.18540 1.49569 1.70607 ++ {0.0} {i-1.cb} {816.N} 117.88155 0.42939 0.57158 ++ {0.0} {i.n} 0.0 -1.2422 1 {} 0 >>333 {862.H} 8.95701 0.04037 0.04147 ++ {0.0} {i.hn} {861.CB} 36.13528 1.10652 1.13355 ++ {0.0} {i-1.cb} {862.N} 117.57442 0.49098 0.50993 ++ {0.0} {i.n} 0.0 -0.8642 1 {} 0 >>334 {873.H} 7.88095 0.04622 0.05992 ++ {0.0} {i.hn} {872.CB} 41.03400 1.00999 1.25893 ++ {0.0} {i-1.cb} {873.N} 117.45310 0.44453 0.61753 ++ {0.0} {i.n} 0.0 -1.3603 1 {} 0 >>335 {813.H} 8.09455 0.03880 0.03908 ++ {0.0} {i.hn} {812.CB} 38.41293 1.08967 1.09720 ++ {0.0} {i-1.cb} {813.N} 117.49020 0.53927 0.54548 ++ {0.0} {i.n} 0.0 -1.0507 1 {} 0 >>336 {888.H} 7.63968 0.04220 0.08676 ++ {0.0} {i.hn} {888.CB} 29.74533 1.13521 1.62173 ++ {0.0} {i.cb} {888.N} 116.99272 0.50932 0.92590 ++ {0.0} {i.n} 0.0 -5.7035 1 {} 0 >>337 {888.H} 7.64102 0.03714 0.05445 ++ {0.0} {i.hn} {887.CB} 32.29635 1.16184 1.55092 ++ {0.0} {i-1.cb} {888.N} 116.98180 0.42688 0.63015 ++ {0.0} {i.n} 0.0 -1.9828 1 {} 0 >>338 {809.H} 6.41603 0.03899 0.03222 ++ {0.0} {i.hn} {} 26.12566 0.75921 1.08459 ++ {0.0} {i-1.cb} {809.N} 116.49183 0.51338 0.41340 ++ {0.0} {i.n} 0.0 -0.8693 1 {} 0 >>339 {809.H} 6.42186 0.04714 0.08732 ++ {0.0} {i.hn} {808.ca} 61.19275 1.37892 2.23516 ++ {0.0} {i-1.ca} {809.N} 116.51660 0.51080 0.88674 ++ {0.0} {i.n} 0.0 3.9337 1 {} 0 >>340 {881.H} 9.14289 0.03815 0.04910 ++ {0.0} {i.hn} {880.cb} 39.63589 1.23114 1.52984 ++ {0.0} {i-1.cb} {881.N} 116.01259 0.48557 0.65987 ++ {0.0} {i.n} 0.0 -1.6202 1 {} 0 >>341 {796.H} 7.16909 0.03386 0.03299 ++ {0.0} {i.hn} {} 58.18954 1.28654 1.25710 ++ {0.0} {i,i-1.ca} {796.N} 115.32271 0.44270 0.43150 ++ {0.0} {i.n} 0.0 1.2662 1 {} 0 >>342 {872.H} 7.30185 0.04999 0.05416 ++ {0.0} {i.hn} {} 59.89339 1.25567 1.33426 ++ {0.0} {i,i-1.ca} {872.N} 115.50141 0.52050 0.57586 ++ {0.0} {i.n} 0.0 1.4528 1 {} 0 >>343 {820.H} 7.44492 0.04366 0.04340 ++ {0.0} {i.hn} {} 38.49790 1.24739 1.23991 ++ {0.0} {i,i-1.cb} {820.N} 115.56799 0.50113 0.49738 ++ {0.0} {i.n} 0.0 -1.2886 1 {} 0 >>344 {884.H} 8.37536 0.04701 0.10764 ++ {0.0} {i.hn} {883.ca} 61.51327 1.27704 1.82435 ++ {0.0} {i-1.ca} {884.N} 115.46018 0.49251 0.91346 ++ {0.0} {i.n} 0.0 8.9342 1 {} 0 >>345 {802.H} 7.44765 0.03844 0.08135 ++ {0.0} {i.hn} {802.cb} 44.93210 1.07750 1.90456 ++ {0.0} {i.cb} {802.N} 114.49828 0.50510 0.94239 ++ {0.0} {i.n} 0.0 -12.0887 1 {} 0 >>346 {802.H} 7.44722 0.03861 0.08436 ++ {0.0} {i.hn} {} 57.82132 1.14430 1.63472 ++ {0.0} {i,i-1.ca} {802.N} 114.49589 0.50264 0.95377 ++ {0.0} {i.n} 0.0 15.8379 1 {} 0 >>347 {802.H} 7.44722 0.03861 0.08436 ++ {0.0} {i.hn} {802.ca} 56.50755 1.14430 1.63472 ++ {0.0} {i,i-1.ca} {802.N} 114.49589 0.50264 0.95377 ++ {0.0} {i.n} 0.0 15.8379 1 {} 0 >>348 {831.H} 8.01305 0.04205 0.06756 ++ {0.0} {i.hn} {830.CB} 39.49281 1.14202 1.61952 ++ {0.0} {i-1.cb} {831.N} 114.84318 0.49768 0.76083 ++ {0.0} {i.n} 0.0 -1.7632 1 {} 0 >>349 {831.H} 8.00399 0.04423 0.06638 ++ {0.0} {i.hn} {830.ca} 60.50011 1.14009 1.52456 ++ {0.0} {i-1.ca} {831.N} 114.92570 0.45601 0.73567 ++ {0.0} {i.n} 0.0 2.1485 1 {} 0 >>350 {794.H} 7.43517 0.03686 0.03983 ++ {0.0} {i.hn} {793.CB} 30.00763 1.27739 1.35531 ++ {0.0} {i-1.cb} {794.N} 113.41838 0.49984 0.55724 ++ {0.0} {i.n} 0.0 -0.9387 1 {} 0 >>351 {847.H} 8.60222 0.05457 0.06380 ++ {0.0} {i.hn} {} 34.34221 1.14520 1.46323 ++ {0.0} {i.cb} {847.N} 112.55511 0.46937 0.65050 ++ {0.0} {i.n} 0.0 -1.3530 1 {} 0 >>352 {833.H} 8.55101 0.03836 0.06147 ++ {0.0} {i.hn} {832.ca} 61.62619 1.09130 1.42568 ++ {0.0} {i-1.ca} {833.N} 111.99966 0.47883 0.69366 ++ {0.0} {i.n} 0.0 1.2056 1 {} 0 >>353 {833.H} 8.53863 0.02863 0.03139 ++ {0.0} {i.hn} {} 71.89462 1.03042 1.10303 ++ {0.0} {i.cb} {833.N} 111.93899 0.45273 0.50491 ++ {0.0} {i.n} 0.0 -0.7513 1 {} 0 >>354 {901.H} 8.45290 0.02989 0.16721 ++ {0.0} {i.hn} {901.CA} 45.46032 1.07428 2.21732 ++ {0.0} {i.ca} {901.N} 111.02071 0.66361 2.76269 ++ {0.0} {i.n} 0.0 78.1465 1 {} 0 >>355 {784.H} 8.61508 0.04646 0.23895 ++ {0.0} {i.hn} {784.ca} 45.38046 1.24248 1.77498 ++ {0.0} {i.ca} {784.N} 110.99926 0.56686 3.05857 ++ {0.0} {i.n} 0.0 111.2228 1 {} 0 >>356 {840.H} 8.61314 0.03016 0.04080 ++ {0.0} {i.hn} {839.CA} 65.60130 1.18575 1.56282 ++ {0.0} {i-1.ca} {840.N} 107.92081 0.46382 0.66740 ++ {0.0} {i.n} 0.0 1.4809 1 {} 0 >>357 {840.H} 8.61411 0.02602 0.03286 ++ {0.0} {i.hn} {} 31.56036 0.89965 1.02213 ++ {0.0} {i.cb} {840.N} 107.93723 0.49758 0.58912 ++ {0.0} {i.n} 0.0 -1.0182 1 {} 0 >>358 {860.H} 7.74164 0.03982 0.05689 ++ {0.0} {i.hn} {859.ca} 60.07576 1.16310 1.13208 ++ {0.0} {i-1.ca} {860.N} 107.12809 0.63048 0.60934 ++ {0.0} {i.n} 0.0 0.8039 1 {} 0 >>359 {860.H} 7.75372 0.04376 0.03503 ++ {0.0} {i.hn} {} 36.04340 0.68856 0.98366 ++ {0.0} {i.cb} {860.N} 107.14323 0.51239 0.37987 ++ {0.0} {i.n} 0.0 -0.6601 1 {} 0 >>360 {832.H} 8.38079 0.02937 0.03214 ++ {0.0} {i.hn} {831.CB} 33.14396 1.03951 1.18214 ++ {0.0} {i-1.cb} {832.N} 102.94910 0.49343 0.56657 ++ {0.0} {i.n} 0.0 -0.9755 1 {} 0 >>361 {805.H} 6.86458 0.05001 0.06124 ++ {0.0} {i.hn} {} 29.79854 1.08150 1.28900 ++ {0.0} {i,i-1.cb} {805.N} 99.84019 0.42052 0.56351 ++ {0.0} {i.n} 0.0 -1.2589 1 {} 0 >>362 {805.H} 6.86386 0.03237 0.04670 ++ {0.0} {i.hn} {804.ca} 58.20415 1.08341 1.54772 ++ {0.0} {i-1.ca} {805.N} 99.81785 0.46432 0.67606 ++ {0.0} {i.n} 0.0 1.5274 1 {} 0 >>363 {902.H} 8.15866 0.04709 0.11295 ++ {0.0} {i.hn} {902.cb} 29.87150 1.32325 1.89035 ++ {0.0} {i,i-1.cb} {902.N} 120.00766 0.50261 0.99695 ++ {0.0} {i.n} 0.0 -50.5109 1 {} 0 >>364 {823.H} 8.22090 0.03479 0.09402 ++ {0.0} {i.hn} {} 28.83470 1.18989 2.02730 ++ {0.0} {i.cb} {823.N} 120.99374 0.50634 0.93556 ++ {0.0} {i.n} 0.0 -5.4553 1 {} 0 >>365 {893.H} 7.81416 0.03563 0.10168 ++ {0.0} {i.hn} {} 60.92630 1.14782 2.05315 ++ {0.0} {i,i-1.ca} {893.N} 120.03152 0.50698 0.95771 ++ {0.0} {i.n} 0.0 9.3599 1 {} 0 >>366 {893.H} 7.81227 0.03716 0.06975 ++ {0.0} {i.hn} {893.CB} 18.23941 1.20854 1.83363 ++ {0.0} {i.cb} {893.N} 120.02557 0.47741 0.86294 ++ {0.0} {i.n} 0.0 -5.3970 1 {} 0 >>367 {890.H} 8.30229 0.04447 0.04124 ++ {0.0} {i.hn} {889.CB} 31.99859 0.55818 0.79740 ++ {0.0} {i-1.cb} {890.N} 119.36856 0.46307 0.41096 ++ {0.0} {i.n} 0.0 -0.9335 1 {} 0 >>368 {793.H} 7.74328 0.04388 0.04582 ++ {0.0} {i.hn} {792.CB} 42.72952 0.95747 0.99190 ++ {0.0} {i-1.cb} {793.N} 119.55905 0.36683 0.38709 ++ {0.0} {i.n} 0.0 -1.0993 1 {} 0 >>369 {891.H} 8.36550 0.05812 0.10619 ++ {0.0} {i.hn} {} 41.42956 1.24221 1.97650 ++ {0.0} {i.cb} {891.N} 118.11237 0.49549 0.88166 ++ {0.0} {i.n} 0.0 -4.7073 1 {} 0 >>370 {887.H} 8.39799 0.03531 0.07852 ++ {0.0} {i.hn} {} 42.09177 1.13586 1.71193 ++ {0.0} {i-1.cb} {887.N} 119.02097 0.46130 0.79642 ++ {0.0} {i.n} 0.0 -3.7971 1 {} 0 >>371 {871.H} 8.23162 0.04015 0.10534 ++ {0.0} {i.hn} {871.CB} 26.93780 1.01151 2.01201 ++ {0.0} {i.cb} {871.N} 117.99255 0.47486 0.88503 ++ {0.0} {i.n} 0.0 -7.6240 1 {} 0 >>372 {817.H} 7.82483 0.04479 0.09727 ++ {0.0} {i.hn} {} 31.28910 1.11863 1.86126 ++ {0.0} {i-1.cb} {817.N} 117.43945 0.49922 0.85932 ++ {0.0} {i.n} 0.0 -3.7272 1 {} 0 >>373 {819.H} 7.25014 0.03686 0.03410 ++ {0.0} {i.hn} {} 30.85350 1.27739 1.20515 ++ {0.0} {i,i-1.cb} {819.N} 113.41838 0.49984 0.44663 ++ {0.0} {i.n} 0.0 -0.9387 1 {} 0 >>374 {863.H} 7.82318 0.03488 0.03004 ++ {0.0} {i.hn} {} 52.69963 0.64284 0.91835 ++ {0.0} {i.ca} {863.N} 111.52517 0.41040 0.30584 ++ {0.0} {i.n} 0.0 0.8277 1 {} 0 >>375 {863.H} 7.82866 0.00268 0.00383 ++ {0.0} {i.hn} {863.CB} 37.70337 0.30890 0.44129 ++ {0.0} {i.cb} {863.N} 111.54345 0.40253 0.05628 ++ {0.0} {i.n} 0.0 -0.5583 1 {} 0 >>376 {886.H} 7.15053 0.04618 0.05897 ++ {0.0} {i.hn} {885.CB} 30.08241 1.36332 1.82017 ++ {0.0} {i-1.cb} {886.N} 120.03402 0.51931 0.73661 ++ {0.0} {} 0.0 -1.1430 0 {} 0 >>377 {} 7.29959 0.03813 0.03527 ++ {0.0} {} {} 26.85827 0.73388 1.04840 ++ {0.0} {} {} 115.50434 0.89281 0.79612 ++ {0.0} {} 0.0 -1.1714 0 {} 0 >>378 {882.H} 7.38239 0.04081 0.08676 ++ {0.0} {i.hn} {882.CB} 66.07211 1.25198 1.96310 ++ {0.0} {i,i-1.cb} {882.N} 112.62672 0.55357 1.01938 ++ {0.0} {i.n} 0.0 -5.2407 0 {} 0 >>379 {882.H} 7.37665 0.05368 0.04813 ++ {0.0} {i.hn} {} 33.74807 1.28553 1.17258 ++ {0.0} {i,i-1.cb} {882.N} 112.65241 0.44428 0.38431 ++ {0.0} {i.n} 0.0 -0.7321 0 {} 0 >>380 {882.H} 7.38183 0.03770 0.08757 ++ {0.0} {i.hn} {882.CA} 56.35618 1.24430 2.07011 ++ {0.0} {i.ca} {882.N} 112.64143 0.54863 1.02748 ++ {0.0} {i.n} 0.0 6.5321 0 {} 0 >>381 {793.H} 7.74120 0.04501 0.14348 ++ {0.0} {i.hn} {793.ca} 57.99150 1.32466 2.16839 ++ {0.0} {i.ca} {793.N} 119.51610 0.55242 1.05222 ++ {0.0} {i.n} 0.0 10.9031 0 {} 0 >>382 {856.H} 8.26800 0.04478 0.11089 ++ {0.0} {i.hn} {856.CA} 60.28890 1.29285 2.17683 ++ {0.0} {i.ca} {856.N} 119.51610 0.53460 0.94789 ++ {0.0} {i.n} 0.0 5.7209 0 {} 0 >>383 {827.H} 8.71018 0.05514 0.08761 ++ {0.0} {i.hn} {} 58.71743 1.37257 1.96081 ++ {0.0} {i.ca} {827.N} 123.05975 0.51642 0.93153 ++ {0.0} {i.n} 0.0 6.6169 0 {} 0 >>384 {827.H} 8.71076 0.02156 0.08804 ++ {0.0} {i.hn} {827.CB} 41.84282 1.19108 1.74997 ++ {0.0} {i.cb} {827.N} 123.06039 0.58435 0.93231 ++ {0.0} {i.n} 0.0 -3.2092 0 {} 0 >>385 {865.H} 8.77152 0.05195 0.10248 ++ {0.0} {i.hn} {} 53.13627 1.18184 1.64334 ++ {0.0} {i.ca} {865.N} 123.03913 0.50015 0.76403 ++ {0.0} {i.n} 0.0 2.7482 0 {} 0 >>386 {865.H} 8.78064 0.04783 0.05630 ++ {0.0} {i.hn} {865.CA} 57.29861 0.97507 1.39295 ++ {0.0} {i.ca} {865.N} 123.01273 0.60595 0.71168 ++ {0.0} {i.n} 0.0 1.5726 0 {} 0 >>387 {865.H} 8.77915 0.05662 0.08088 ++ {0.0} {i.hn} {865.CB} 41.58066 1.39683 1.95019 ++ {0.0} {i.cb} {865.N} 123.04552 0.52165 0.79207 ++ {0.0} {i.n} 0.0 -2.6957 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(N) . . 3061 Hz . . . . . . 27477 8 >> 2 . . C 13 CA,CB . . 10856 Hz . . . . . . 27477 8 >> 3 . . N 15 N . . 1950 Hz . . . . . . 27477 8 >> >> stop_ >> >> loop_ >> _Spectral_peak_software.Software_ID >> _Spectral_peak_software.Software_label >> _Spectral_peak_software.Method_ID >> _Spectral_peak_software.Method_label >> _Spectral_peak_software.Entry_ID >> _Spectral_peak_software.Spectral_peak_list_ID >> >> 1 $NMRView . . 27477 8 >> >> stop_ >> >>save_ >> ; save_ save_cbca(co)nh _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $NMRView stop_ _Experiment_label '3D CBCA(CO)NH' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H(N) 2 C CA,CB 3 N N stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_cbca(co)nh >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode cbca(co)nh >> _Spectral_peak_list.Entry_ID 27477 >> _Spectral_peak_list.ID 9 >> _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 CBCA(CO)NH' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>label dataset sw sf >>HN C13 N15 >>Itch-Clobe_cbcaconh.nv >>3061.7199707 10856.2001953 1949.98303223 >>599.293029785 150.697998047 60.733001709 >>HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 >>0 {876.H} 9.35547 0.04135 0.08600 ++ {0.0} {i.hn} {875.ca} 53.05090 1.08450 1.71869 ++ {0.0} {i-1.ca} {876.N} 130.04832 0.49909 0.86676 ++ {0.0} {i.n} 0.0 6.1732 1 {} 0 >>1 {875.H} 9.12115 0.05526 0.08919 ++ {0.0} {i.hn} {874.ca} 54.23183 0.97124 1.53958 ++ {0.0} {i-1.ca} {875.N} 129.52249 0.48776 0.79459 ++ {0.0} {i.n} 0.0 4.3821 1 {} 0 >>2 {876.H} 9.35474 0.03967 0.06030 ++ {0.0} {i.hn} {875.CB} 44.14231 1.03883 1.42781 ++ {0.0} {i-1.cb} {876.N} 130.05617 0.47881 0.74040 ++ {0.0} {i.n} 0.0 3.5830 1 {} 0 >>3 {875.H} 9.11785 0.05172 0.06086 ++ {0.0} {i.hn} {874.cb} 35.96883 0.95192 1.05504 ++ {0.0} {i-1.cb} {875.N} 129.51118 0.40783 0.47329 ++ {0.0} {i.n} 0.0 1.9364 1 {} 0 >>4 {857.H} 9.43365 0.04201 0.09780 ++ {0.0} {i.hn} {856.CA} 60.17122 0.96540 1.45343 ++ {0.0} {i-1.ca} {857.N} 128.53540 0.47332 0.79394 ++ {0.0} {i.n} 0.0 5.0389 1 {} 0 >>5 {857.H} 9.43441 0.03951 0.03655 ++ {0.0} {i.hn} {856.CB} 41.11365 1.07407 1.01850 ++ {0.0} {i-1.cb} {857.N} 128.56799 0.44520 0.40544 ++ {0.0} {i.n} 0.0 1.4923 1 {} 0 >>6 {789.H} 9.21335 0.05462 0.13447 ++ {0.0} {i.hn} {788.CA} 61.72311 1.03260 1.71778 ++ {0.0} {i-1.ca} {789.N} 129.03578 0.47239 0.84877 ++ {0.0} {i.n} 0.0 7.9991 1 {} 0 >>7 {789.H} 9.21245 0.04320 0.06558 ++ {0.0} {i.hn} {788.cb} 38.77950 1.00644 1.37880 ++ {0.0} {i-1.cb} {789.N} 129.05157 0.50332 0.74791 ++ {0.0} {i.n} 0.0 3.1623 1 {} 0 >>8 {903.H} 8.12961 0.03509 0.16971 ++ {0.0} {i.hn} {902.CA} 55.77298 1.28964 1.84235 ++ {0.0} {i-1.ca} {903.N} 127.40607 0.49271 0.97656 ++ {0.0} {i.n} 0.0 90.4486 1 {} 0 >>9 {903.H} 8.12964 0.03524 0.08878 ++ {0.0} {i.hn} {902.CB} 29.78817 1.19129 1.70185 ++ {0.0} {i-1.cb} {903.N} 127.40437 0.49311 0.96886 ++ {0.0} {i.n} 0.0 46.1516 1 {} 0 >>10 {807.H} 9.10364 0.04578 0.07929 ++ {0.0} {i.hn} {806.CA} 60.27648 1.05728 1.48049 ++ {0.0} {i-1.ca} {807.N} 126.49789 0.49772 0.76734 ++ {0.0} {i.n} 0.0 3.5471 1 {} 0 >>11 {807.H} 9.10061 0.03988 0.04983 ++ {0.0} {i.hn} {806.CB} 63.73008 1.00567 1.14254 ++ {0.0} {i-1.cb} {807.N} 126.49141 0.51866 0.63131 ++ {0.0} {i.n} 0.0 2.0766 1 {} 0 >>12 {877.H} 9.01634 0.04562 0.07754 ++ {0.0} {i.hn} {876.CA} 52.94962 0.97490 1.43617 ++ {0.0} {i-1.ca} {877.N} 127.07623 0.48294 0.77600 ++ {0.0} {i.n} 0.0 4.1347 1 {} 0 >>13 {790.H} 8.76359 0.04780 0.08675 ++ {0.0} {i.hn} {789.ca} 53.39536 1.00415 1.69965 ++ {0.0} {i-1.ca} {790.N} 126.92156 0.48237 0.84288 ++ {0.0} {i.n} 0.0 6.4343 1 {} 0 >>14 {790.H} 8.76106 0.03351 0.06756 ++ {0.0} {i.hn} {789.CB} 41.79411 1.17384 1.71151 ++ {0.0} {i-1.cb} {790.N} 126.92816 0.48144 0.79346 ++ {0.0} {i.n} 0.0 4.6194 1 {} 0 >>15 {877.H} 9.01524 0.04356 0.06510 ++ {0.0} {i.hn} {876.CB} 40.04790 1.02795 1.43908 ++ {0.0} {i-1.cb} {877.N} 127.07564 0.49907 0.77539 ++ {0.0} {i.n} 0.0 3.6421 1 {} 0 >>16 {853.H} 8.52024 0.03560 0.08222 ++ {0.0} {i.hn} {852.CA} 55.66580 1.05800 1.87979 ++ {0.0} {i-1.ca} {853.N} 127.01022 0.50661 0.92179 ++ {0.0} {i.n} 0.0 9.0065 1 {} 0 >>17 {853.H} 8.51972 0.03809 0.07094 ++ {0.0} {i.hn} {852.CB} 29.87034 1.02930 1.57941 ++ {0.0} {i-1.cb} {853.N} 127.02096 0.53333 0.87463 ++ {0.0} {i.n} 0.0 4.5147 1 {} 0 >>18 {837.H} 8.28851 0.04325 0.12701 ++ {0.0} {i.hn} {836.ca} 55.11937 1.18242 2.04406 ++ {0.0} {i-1.ca} {837.N} 125.50571 0.48573 0.93675 ++ {0.0} {i.n} 0.0 22.7505 1 {} 0 >>19 {837.H} 8.28887 0.04241 0.10394 ++ {0.0} {i.hn} {836.CB} 31.60531 1.04423 1.85164 ++ {0.0} {i-1.cb} {837.N} 125.50589 0.47880 0.89500 ++ {0.0} {i.n} 0.0 12.4332 1 {} 0 >>20 {858.H} 7.21129 0.04675 0.08178 ++ {0.0} {i.hn} {857.ca} 53.18948 1.01270 1.38020 ++ {0.0} {i-1.ca} {858.N} 126.96525 0.47231 0.72611 ++ {0.0} {i.n} 0.0 3.5138 1 {} 0 >>21 {858.H} 7.20987 0.04489 0.04371 ++ {0.0} {i.hn} {857.CB} 33.85987 1.01514 0.99021 ++ {0.0} {i-1.cb} {858.N} 126.97324 0.51784 0.50107 ++ {0.0} {i.n} 0.0 1.5746 1 {} 0 >>22 {859.H} 6.53937 0.03842 0.05120 ++ {0.0} {i.hn} {858.ca} 57.25422 1.03676 1.29597 ++ {0.0} {i-1.ca} {859.N} 125.48344 0.48133 0.65901 ++ {0.0} {i.n} 0.0 2.5767 1 {} 0 >>23 {843.H} 9.36281 0.04056 0.07549 ++ {0.0} {i.hn} {842.ca} 63.19921 1.02592 1.57528 ++ {0.0} {i-1.ca} {843.N} 123.66241 0.49074 0.80969 ++ {0.0} {i.n} 0.0 4.6438 1 {} 0 >>24 {843.H} 9.36146 0.03651 0.04318 ++ {0.0} {i.hn} {842.CB} 39.16776 0.96140 1.12907 ++ {0.0} {i-1.cb} {843.N} 123.68075 0.47551 0.58528 ++ {0.0} {i.n} 0.0 2.1135 1 {} 0 >>25 {846.H} 9.03283 0.03950 0.09132 ++ {0.0} {i.hn} {845.CA} 56.79153 1.00189 1.67147 ++ {0.0} {i-1.ca} {846.N} 123.55512 0.48402 0.87615 ++ {0.0} {i.n} 0.0 8.5622 1 {} 0 >>26 {846.H} 9.03355 0.03944 0.06722 ++ {0.0} {i.hn} {845.CB} 42.98736 0.95208 1.44016 ++ {0.0} {i-1.cb} {846.N} 123.55072 0.49474 0.81967 ++ {0.0} {i.n} 0.0 4.7362 1 {} 0 >>27 {852.H} 8.43293 0.03883 0.08091 ++ {0.0} {i.hn} {851.CA} 64.67993 1.00220 1.50331 ++ {0.0} {i-1.ca} {852.N} 125.25392 0.57591 0.94429 ++ {0.0} {i.n} 0.0 4.5109 1 {} 0 >>28 {788.H} 8.40410 0.03872 0.10149 ++ {0.0} {i.hn} {787.ca} 56.19460 1.08095 1.84646 ++ {0.0} {i-1.ca} {788.N} 124.16951 0.47974 0.91222 ++ {0.0} {i.n} 0.0 16.5010 1 {} 0 >>29 {852.H} 8.43498 0.04756 0.05978 ++ {0.0} {i.hn} {851.CB} 32.14651 1.01909 1.27485 ++ {0.0} {i-1.cb} {852.N} 125.21664 0.47972 0.64214 ++ {0.0} {i.n} 0.0 2.4577 1 {} 0 >>30 {788.H} 8.40430 0.03782 0.09030 ++ {0.0} {i.hn} {787.CB} 30.66802 1.10717 1.86323 ++ {0.0} {i-1.cb} {788.N} 124.18414 0.50592 0.92332 ++ {0.0} {i.n} 0.0 9.2909 1 {} 0 >>31 {880.H} 8.29533 0.03428 0.06750 ++ {0.0} {i.hn} {879.CA} 60.83162 0.97996 1.58733 ++ {0.0} {i-1.ca} {880.N} 123.97752 0.47063 0.80550 ++ {0.0} {i.n} 0.0 5.6352 1 {} 0 >>32 {880.H} 8.29391 0.03122 0.04194 ++ {0.0} {i.hn} {879.CB} 27.82438 0.97660 1.16019 ++ {0.0} {i-1.cb} {880.N} 123.98462 0.48033 0.62508 ++ {0.0} {i.n} 0.0 2.3267 1 {} 0 >>33 {854.H} 9.40572 0.04248 0.09597 ++ {0.0} {i.hn} {853.CA} 58.14867 0.99816 1.58609 ++ {0.0} {i-1.ca} {854.N} 123.01010 0.45797 0.78524 ++ {0.0} {i.n} 0.0 5.6956 1 {} 0 >>34 {800.H} 9.12602 0.03986 0.08442 ++ {0.0} {i.hn} {799.CA} 55.87038 1.05456 1.65537 ++ {0.0} {i-1.ca} {800.N} 122.97240 0.46963 0.80040 ++ {0.0} {i.n} 0.0 5.4975 1 {} 0 >>35 {800.H} 9.12274 0.03934 0.05725 ++ {0.0} {i.hn} {799.cb} 41.73761 1.03462 1.38891 ++ {0.0} {i-1.cb} {800.N} 122.99424 0.52050 0.75517 ++ {0.0} {i.n} 0.0 2.9601 1 {} 0 >>36 {854.H} 9.40193 0.05476 0.06774 ++ {0.0} {i.hn} {853.CB} 33.25830 0.94360 1.17887 ++ {0.0} {i-1.cb} {854.N} 123.00161 0.43981 0.58239 ++ {0.0} {i.n} 0.0 2.4053 1 {} 0 >>37 {839.H} 8.68640 0.04080 0.11198 ++ {0.0} {i.hn} {838.CA} 62.03089 1.09128 1.94931 ++ {0.0} {i-1.ca} {839.N} 123.04285 0.50184 0.95180 ++ {0.0} {i.n} 0.0 15.7231 1 {} 0 >>38 {829.H} 8.78157 0.05575 0.07965 ++ {0.0} {i.hn} {828.ca} 59.01598 1.07808 1.89678 ++ {0.0} {i-1.ca} {829.N} 123.01998 0.59019 1.54176 ++ {0.0} {i.n} 0.0 10.8400 1 {} 0 >>39 {830.H} 8.83080 0.03766 0.10282 ++ {0.0} {i.hn} {829.CB} 59.09568 1.07794 1.86008 ++ {0.0} {i-1.ca} {830.N} 122.51992 0.56115 1.32206 ++ {0.0} {i.n} 0.0 9.5153 1 {} 0 >>40 {829.H} 8.78487 0.03624 0.06734 ++ {0.0} {i.hn} {828.CB} 41.88785 1.01874 1.48166 ++ {0.0} {i-1.cb} {829.N} 123.05970 0.49583 0.81848 ++ {0.0} {i.n} 0.0 4.6542 1 {} 0 >>41 {839.H} 8.68696 0.04000 0.07421 ++ {0.0} {i.hn} {838.CB} 32.13610 0.94165 1.61080 ++ {0.0} {i-1.cb} {839.N} 123.04062 0.52306 0.90248 ++ {0.0} {i.n} 0.0 5.9196 1 {} 0 >>42 {830.H} 8.82855 0.05539 0.08301 ++ {0.0} {i.hn} {829.CB} 28.31021 1.02540 1.50557 ++ {0.0} {i-1.cb} {830.N} 122.53442 0.48060 0.76319 ++ {0.0} {i.n} 0.0 3.9456 1 {} 0 >>43 {815.H} 8.74436 0.04366 0.05670 ++ {0.0} {i.hn} {814.CB} 28.01753 1.05889 1.27201 ++ {0.0} {i-1.cb} {815.N} 122.88619 0.49911 0.64195 ++ {0.0} {i.n} 0.0 2.2773 1 {} 0 >>44 {898.H} 8.39068 0.04059 0.09216 ++ {0.0} {i.hn} {897.CB} 69.86612 1.03566 1.78480 ++ {0.0} {i-1.cb} {898.N} 123.12099 0.51300 0.94274 ++ {0.0} {i.n} 0.0 10.0151 1 {} 0 >>45 {898.H} 8.39087 0.03957 0.12312 ++ {0.0} {i.hn} {897.CA} 62.63942 1.05953 1.98305 ++ {0.0} {i-1.ca} {898.N} 123.12457 0.51053 0.98204 ++ {0.0} {i.n} 0.0 21.2653 1 {} 0 >>46 {787.H} 8.38180 0.04116 0.11167 ++ {0.0} {i.hn} {786.CA} 55.78255 1.26311 2.21085 ++ {0.0} {i-1.ca} {787.N} 122.92678 0.49540 0.97472 ++ {0.0} {i.n} 0.0 50.1018 1 {} 0 >>47 {812.H} 8.47024 0.04011 0.08588 ++ {0.0} {i.hn} {811.ca} 57.75892 0.97481 1.69703 ++ {0.0} {i-1.ca} {812.N} 122.51264 0.48173 0.88567 ++ {0.0} {i.n} 0.0 10.0662 1 {} 0 >>48 {786.H} 8.42638 0.03925 0.14954 ++ {0.0} {i.hn} {785.ca} 55.53327 1.17811 2.13051 ++ {0.0} {i-1.ca} {786.N} 122.19624 0.51395 2.00671 ++ {0.0} {i.n} 0.0 64.3855 1 {} 0 >>49 {855.H} 8.48758 0.03623 0.08030 ++ {0.0} {i.hn} {854.CA} 58.87617 0.95214 1.59033 ++ {0.0} {i-1.ca} {855.N} 121.55016 0.49042 0.86484 ++ {0.0} {i.n} 0.0 6.8724 1 {} 0 >>50 {799.H} 8.33427 0.04561 0.12433 ++ {0.0} {i.hn} {798.ca} 59.16493 1.03441 1.82835 ++ {0.0} {i-1.ca} {799.N} 121.52454 0.49998 0.93549 ++ {0.0} {i.n} 0.0 12.6053 1 {} 0 >>51 {855.H} 8.48703 0.03746 0.06612 ++ {0.0} {i.hn} {854.CB} 40.33296 1.09661 1.65432 ++ {0.0} {i-1.cb} {855.N} 121.53516 0.49992 0.81336 ++ {0.0} {i.n} 0.0 4.3580 1 {} 0 >>52 {799.H} 8.33257 0.04177 0.07541 ++ {0.0} {i.hn} {798.CB} 40.22753 1.09272 1.63778 ++ {0.0} {i-1.cb} {799.N} 121.52563 0.48891 0.81632 ++ {0.0} {i.n} 0.0 4.9211 1 {} 0 >>53 {786.H} 8.42583 0.03646 0.09040 ++ {0.0} {i.hn} {785.cb} 33.16525 1.21326 1.73323 ++ {0.0} {i-1.cb} {786.N} 122.19028 0.52550 1.61522 ++ {0.0} {i.n} 0.0 25.7263 1 {} 0 >>54 {787.H} 8.38207 0.03380 0.11135 ++ {0.0} {i.hn} {786.CB} 29.81489 1.15176 1.64538 ++ {0.0} {i-1.cb} {787.N} 122.93903 0.49356 0.95720 ++ {0.0} {i.n} 0.0 26.8178 1 {} 0 >>55 {812.H} 8.46797 0.04150 0.07178 ++ {0.0} {i.hn} {811.CB} 30.96720 1.06400 1.50746 ++ {0.0} {i-1.cb} {812.N} 122.50020 0.49521 0.74779 ++ {0.0} {i.n} 0.0 3.3178 1 {} 0 >>56 {814.H} 8.20650 0.03876 0.08838 ++ {0.0} {i.hn} {813.ca} 59.57510 0.98372 1.81276 ++ {0.0} {i-1.ca} {814.N} 122.54323 0.50168 0.92521 ++ {0.0} {i.n} 0.0 10.4341 1 {} 0 >>57 {814.H} 8.20731 0.03891 0.06366 ++ {0.0} {i.hn} {813.CB} 29.03477 1.05421 1.62755 ++ {0.0} {i-1.cb} {814.N} 122.55082 0.49355 0.77317 ++ {0.0} {i.n} 0.0 3.7503 1 {} 0 >>58 {883.H} 7.75310 0.04373 0.06807 ++ {0.0} {i.hn} {882.CB} 66.12299 1.13823 1.64325 ++ {0.0} {i-1.cb} {883.N} 122.00787 0.45559 0.74835 ++ {0.0} {i.n} 0.0 4.5483 1 {} 0 >>59 {792.H} 7.86594 0.04317 0.11063 ++ {0.0} {i.hn} {791.ca} 56.39481 1.13056 1.93884 ++ {0.0} {i-1.ca} {792.N} 122.07956 0.49531 0.89286 ++ {0.0} {i.n} 0.0 8.2361 1 {} 0 >>60 {883.H} 7.75557 0.04088 0.10496 ++ {0.0} {i.hn} {882.CA} 56.38822 1.06462 1.79114 ++ {0.0} {i-1.ca} {883.N} 122.01174 0.48280 0.87263 ++ {0.0} {i.n} 0.0 8.4420 1 {} 0 >>61 {792.H} 7.86613 0.05385 0.09658 ++ {0.0} {i.hn} {791.CB} 38.00268 1.17687 1.77899 ++ {0.0} {i-1.cb} {792.N} 122.07239 0.51889 0.90009 ++ {0.0} {i.n} 0.0 6.1258 1 {} 0 >>62 {797.H} 6.85978 0.03395 0.07228 ++ {0.0} {i.hn} {796.ca} 56.16141 1.04858 1.76377 ++ {0.0} {i-1.ca} {797.N} 121.53722 0.50104 0.91855 ++ {0.0} {i.n} 0.0 9.7501 1 {} 0 >>63 {797.H} 6.85876 0.03777 0.06217 ++ {0.0} {i.hn} {796.cb} 30.54635 1.14076 1.59970 ++ {0.0} {i-1.cb} {797.N} 121.52417 0.50955 0.81452 ++ {0.0} {i.n} 0.0 4.0489 1 {} 0 >>64 {824.H} 8.70277 0.03569 0.08364 ++ {0.0} {i.hn} {823.ca} 59.76390 1.06452 1.86419 ++ {0.0} {i-1.ca} {824.N} 120.01236 0.52351 0.96717 ++ {0.0} {i.n} 0.0 10.6573 1 {} 0 >>65 {803.H} 8.83498 0.05003 0.08939 ++ {0.0} {i.hn} {802.ca} 56.48738 1.12502 1.79807 ++ {0.0} {i-1.ca} {803.N} 120.90826 0.48454 0.82161 ++ {0.0} {i.n} 0.0 5.3414 1 {} 0 >>66 {828.H} 8.69781 0.04553 0.10814 ++ {0.0} {i.hn} {827.CA} 58.47062 0.92429 1.69729 ++ {0.0} {i-1.ca} {828.N} 121.01190 0.50338 0.93258 ++ {0.0} {i.n} 0.0 11.0308 1 {} 0 >>67 {798.H} 8.88336 0.04387 0.10075 ++ {0.0} {i.hn} {797.ca} 51.18419 1.07327 1.75209 ++ {0.0} {i-1.ca} {798.N} 120.60928 0.52433 0.92517 ++ {0.0} {i.n} 0.0 6.9019 1 {} 0 >>68 {804.H} 8.98705 0.03813 0.11281 ++ {0.0} {i.hn} {803.ca} 50.17348 1.05123 1.81004 ++ {0.0} {i-1.ca} {804.N} 119.59557 0.50505 0.91235 ++ {0.0} {i.n} 0.0 8.3986 1 {} 0 >>69 {803.H} 8.83282 0.04054 0.06197 ++ {0.0} {i.hn} {802.CB} 44.90473 0.99587 1.34166 ++ {0.0} {i-1.cb} {803.N} 120.87652 0.50980 0.75392 ++ {0.0} {i.n} 0.0 3.1193 1 {} 0 >>70 {828.H} 8.69784 0.04456 0.07802 ++ {0.0} {i.hn} {827.CB} 41.76234 1.05062 1.57254 ++ {0.0} {i-1.cb} {828.N} 121.01123 0.49669 0.82945 ++ {0.0} {i.n} 0.0 4.9253 1 {} 0 >>71 {824.H} 8.70406 0.03759 0.06766 ++ {0.0} {i.hn} {823.CB} 32.82897 1.02792 1.58336 ++ {0.0} {i-1.cb} {824.N} 120.03660 0.46121 0.76367 ++ {0.0} {i.n} 0.0 4.7225 1 {} 0 >>72 {798.H} 8.88186 0.04602 0.08606 ++ {0.0} {i.hn} {797.CB} 20.70022 1.17252 1.74469 ++ {0.0} {i-1.cb} {798.N} 120.60501 0.52583 0.90163 ++ {0.0} {i.n} 0.0 5.6972 1 {} 0 >>73 {804.H} 8.98747 0.03413 0.06875 ++ {0.0} {i.hn} {803.cb} 22.03777 0.99355 1.57356 ++ {0.0} {i-1.cb} {804.N} 119.59758 0.48692 0.85240 ++ {0.0} {i.n} 0.0 6.5176 1 {} 0 >>74 {811.H} 8.65171 0.04517 0.12209 ++ {0.0} {i.hn} {810.ca} 59.16113 0.98530 1.76711 ++ {0.0} {i-1.ca} {811.N} 119.49618 0.48690 0.90998 ++ {0.0} {i.n} 0.0 12.4021 1 {} 0 >>75 {822.H} 8.40362 0.03868 0.12516 ++ {0.0} {i.hn} {821.ca} 57.80973 1.04218 1.90855 ++ {0.0} {i-1.ca} {822.N} 119.53640 0.50835 0.95520 ++ {0.0} {i.n} 0.0 13.4361 1 {} 0 >>76 {822.H} 8.40456 0.03756 0.08537 ++ {0.0} {i.hn} {821.cb} 39.45232 1.00071 1.84778 ++ {0.0} {i-1.cb} {822.N} 119.54028 0.48691 0.90081 ++ {0.0} {i.n} 0.0 10.8398 1 {} 0 >>77 {811.H} 8.65134 0.03879 0.05828 ++ {0.0} {i.hn} {810.CB} 31.38321 1.13085 1.54564 ++ {0.0} {i-1.cb} {811.N} 119.50765 0.49833 0.75587 ++ {0.0} {i.n} 0.0 3.3642 1 {} 0 >>78 {856.H} 8.26562 0.05247 0.08960 ++ {0.0} {i.hn} {855.CB} 67.64496 1.00885 1.59168 ++ {0.0} {i-1.cb} {856.N} 119.51075 0.50075 0.85729 ++ {0.0} {i.n} 0.0 5.6446 1 {} 0 >>79 {823.H} 8.22206 0.04017 0.12372 ++ {0.0} {i.hn} {822.CA} 60.30051 1.00103 1.72035 ++ {0.0} {i-1.ca} {823.N} 120.33932 0.49721 0.89524 ++ {0.0} {i.n} 0.0 8.1497 1 {} 0 >>80 {826.H} 7.98404 0.03927 0.10544 ++ {0.0} {i.hn} {825.ca} 59.19164 1.05610 1.90301 ++ {0.0} {i-1.ca} {826.N} 120.00883 0.48757 0.91978 ++ {0.0} {i.n} 0.0 14.3160 1 {} 0 >>81 {890.H} 8.30070 0.04374 0.12235 ++ {0.0} {i.hn} {889.CA} 58.25934 1.08169 1.84868 ++ {0.0} {i-1.ca} {890.N} 119.46265 0.48698 0.89017 ++ {0.0} {i.n} 0.0 9.4475 1 {} 0 >>82 {856.H} 8.26427 0.04700 0.11224 ++ {0.0} {i.hn} {855.CA} 55.72354 1.06219 1.71539 ++ {0.0} {i-1.ca} {856.N} 119.50483 0.47855 0.86199 ++ {0.0} {i.n} 0.0 8.1792 1 {} 0 >>83 {902.H} 8.15891 0.03066 0.07965 ++ {0.0} {i.hn} {901.ca} 45.44374 1.12790 1.61128 ++ {0.0} {i-1.ca} {902.N} 120.00833 0.53158 0.75940 ++ {0.0} {i.n} 0.0 206.1256 1 {} 0 >>84 {826.H} 7.98531 0.04145 0.07672 ++ {0.0} {i.hn} {825.CB} 32.60909 0.97110 1.35309 ++ {0.0} {i-1.cb} {826.N} 120.00060 0.47880 0.75158 ++ {0.0} {i.n} 0.0 3.7778 1 {} 0 >>85 {823.H} 8.22198 0.03838 0.06365 ++ {0.0} {i.hn} {822.CB} 28.78094 0.93917 1.33780 ++ {0.0} {i-1.cb} {823.N} 120.36652 0.47195 0.74090 ++ {0.0} {i.n} 0.0 3.7791 1 {} 0 >>86 {890.H} 8.30061 0.03915 0.05937 ++ {0.0} {i.hn} {889.cb} 31.89208 1.04650 1.43196 ++ {0.0} {i-1.cb} {890.N} 119.47894 0.52850 0.79586 ++ {0.0} {i.n} 0.0 3.2899 1 {} 0 >>87 {806.H} 7.75460 0.03937 0.08417 ++ {0.0} {i.hn} {805.cb} 68.76651 1.06299 1.72500 ++ {0.0} {i-1.cb} {806.N} 120.02186 0.48883 0.87189 ++ {0.0} {i.n} 0.0 7.5126 1 {} 0 >>88 {836.H} 7.75317 0.04514 0.10241 ++ {0.0} {i.hn} {835.CB} 64.08143 0.99798 1.83636 ++ {0.0} {i-1.cb} {836.N} 120.95645 0.48323 0.90516 ++ {0.0} {i.n} 0.0 12.8140 1 {} 0 >>89 {895.H} 7.69210 0.03982 0.05689 ++ {0.0} {i.hn} {894.ca} 63.61235 1.12794 1.90791 ++ {0.0} {i-1.ca} {895.N} 120.95769 0.49175 0.88645 ++ {0.0} {i.n} 0.0 8.2370 1 {} 0 >>90 {893.H} 7.81332 0.03964 0.15902 ++ {0.0} {i.hn} {892.CA} 61.10003 1.14699 1.63856 ++ {0.0} {i-1.ca} {893.N} 120.01739 0.49825 0.94183 ++ {0.0} {i.n} 0.0 14.8135 1 {} 0 >>91 {836.H} 7.75304 0.04357 0.12447 ++ {0.0} {i.hn} {835.ca} 57.73256 1.02409 1.88022 ++ {0.0} {i-1.ca} {836.N} 120.95698 0.49473 0.93738 ++ {0.0} {i.n} 0.0 15.4422 1 {} 0 >>92 {793.H} 7.73766 0.03705 0.03776 ++ {0.0} {i.hn} {792.CA} 57.30143 0.95815 0.97376 ++ {0.0} {i-1.ca} {793.N} 119.52828 0.56750 0.58143 ++ {0.0} {i.n} 0.0 1.6665 1 {} 0 >>93 {895.H} 7.69207 0.03825 0.05353 ++ {0.0} {i.hn} {894.CB} 38.07020 1.09533 1.42979 ++ {0.0} {i-1.cb} {895.N} 120.93462 0.44629 0.62740 ++ {0.0} {i.n} 0.0 2.7358 1 {} 0 >>94 {893.H} 7.81439 0.03868 0.08657 ++ {0.0} {i.hn} {892.CB} 38.84024 1.08751 1.78205 ++ {0.0} {i-1.cb} {893.N} 120.01888 0.48665 0.86883 ++ {0.0} {i.n} 0.0 7.5727 1 {} 0 >>95 {885.H} 7.60019 0.03772 0.06588 ++ {0.0} {i.hn} {884.CB} 28.45557 0.99148 1.49440 ++ {0.0} {i-1.cb} {885.N} 119.98205 0.47603 0.76924 ++ {0.0} {i.n} 0.0 4.2326 1 {} 0 >>96 {886.H} 7.17407 0.04570 0.11914 ++ {0.0} {i.hn} {885.CA} 58.76363 1.06394 1.90093 ++ {0.0} {i-1.ca} {886.N} 120.03629 0.50255 0.91692 ++ {0.0} {i.n} 0.0 9.2638 1 {} 0 >>97 {886.H} 7.17762 0.03745 0.05881 ++ {0.0} {i.hn} {885.CB} 29.95733 1.05840 1.36833 ++ {0.0} {i-1.cb} {886.N} 120.02996 0.48285 0.71811 ++ {0.0} {i.n} 0.0 3.1702 1 {} 0 >>98 {845.H} 6.68414 0.04219 0.09488 ++ {0.0} {i.hn} {844.CA} 53.19781 1.04124 1.80905 ++ {0.0} {i-1.ca} {845.N} 120.02431 0.49800 0.92843 ++ {0.0} {i.n} 0.0 11.9810 1 {} 0 >>99 {845.H} 6.68447 0.04194 0.10866 ++ {0.0} {i.hn} {844.CB} 41.12809 1.03554 1.89946 ++ {0.0} {i-1.cb} {845.N} 120.02245 0.49311 0.92049 ++ {0.0} {i.n} 0.0 12.1952 1 {} 0 >>100 {842.H} 9.43960 0.04308 0.10699 ++ {0.0} {i.hn} {841.ca} 44.62341 1.06031 1.88883 ++ {0.0} {i-1.cb,ca} {842.N} 118.99170 0.47590 0.88454 ++ {0.0} {i.n} 0.0 11.5000 1 {} 0 >>101 {801.H} 9.17474 0.05149 0.10158 ++ {0.0} {i.hn} {800.CA} 55.19731 0.97632 1.45603 ++ {0.0} {i-1.ca} {801.N} 119.00465 0.50032 0.80806 ++ {0.0} {i.n} 0.0 4.2231 1 {} 0 >>102 {801.H} 9.17700 0.04921 0.06922 ++ {0.0} {i.hn} {800.CB} 31.95089 1.13532 1.46739 ++ {0.0} {i-1.cb} {801.N} 119.00837 0.50332 0.74480 ++ {0.0} {i.n} 0.0 3.1247 1 {} 0 >>103 {869.H} 8.89912 0.04294 0.07908 ++ {0.0} {i.hn} {868.CB} 67.68528 1.11185 1.60563 ++ {0.0} {i-1.cb} {869.N} 118.53782 0.48157 0.79472 ++ {0.0} {i.n} 0.0 4.6481 1 {} 0 >>104 {849.H} 8.83886 0.03704 0.08955 ++ {0.0} {i.hn} {848.CB} 63.20585 1.04272 1.82913 ++ {0.0} {i-1.cb,ca} {849.N} 117.96645 0.48738 0.88322 ++ {0.0} {i.n} 0.0 8.6560 1 {} 0 >>105 {849.H} 8.83899 0.05407 0.11021 ++ {0.0} {i.hn} {848.ca} 61.36354 1.20188 1.71697 ++ {0.0} {i-1.ca,cb} {849.N} 117.95657 0.50089 0.92721 ++ {0.0} {i.n} 0.0 10.9200 1 {} 0 >>106 {869.H} 8.89999 0.04332 0.09135 ++ {0.0} {i.hn} {868.ca} 55.33897 0.98186 1.58963 ++ {0.0} {i-1.ca} {869.N} 118.53889 0.51692 0.90255 ++ {0.0} {i.n} 0.0 6.4000 1 {} 0 >>107 {870.H} 9.04467 0.03861 0.07644 ++ {0.0} {i.hn} {869.ca} 53.37508 0.97095 1.45862 ++ {0.0} {i-1.ca} {870.N} 119.13468 0.48570 0.78525 ++ {0.0} {i.n} 0.0 4.2413 1 {} 0 >>108 {862.H} 8.95487 0.03569 0.05572 ++ {0.0} {i.hn} {861.CA} 53.74616 1.08157 1.47076 ++ {0.0} {i-1.ca} {862.N} 117.56000 0.48338 0.72070 ++ {0.0} {i.n} 0.0 3.1935 1 {} 0 >>109 {870.H} 9.04151 0.03882 0.04763 ++ {0.0} {i.hn} {869.CB} 29.23848 1.04810 1.23905 ++ {0.0} {i-1.cb} {870.N} 119.12331 0.42449 0.53781 ++ {0.0} {i.n} 0.0 2.2175 1 {} 0 >>110 {887.H} 8.40801 0.03681 0.09423 ++ {0.0} {i.hn} {886.CA} 59.41471 0.95554 1.62770 ++ {0.0} {i-1.ca} {887.N} 119.01297 0.48586 0.86824 ++ {0.0} {i.n} 0.0 7.6319 1 {} 0 >>111 {791.H} 8.35422 0.05589 0.14166 ++ {0.0} {i.hn} {790.CA} 58.01558 0.99531 1.92283 ++ {0.0} {i-1.ca} {791.N} 118.02411 0.52721 1.15820 ++ {0.0} {i.n} 0.0 18.7206 1 {} 0 >>112 {887.H} 8.40894 0.03244 0.04511 ++ {0.0} {i.hn} {886.CB} 41.71757 0.98630 1.26001 ++ {0.0} {i-1.cb} {887.N} 118.95033 0.48194 0.65933 ++ {0.0} {i.n} 0.0 2.5724 1 {} 0 >>113 {791.H} 8.35251 0.05823 0.12680 ++ {0.0} {i.hn} {790.CB} 41.80912 1.20818 1.96768 ++ {0.0} {i-1.cb} {791.N} 118.01746 0.52689 0.97822 ++ {0.0} {i.n} 0.0 11.3350 1 {} 0 >>114 {871.H} 8.23249 0.03961 0.06132 ++ {0.0} {i.hn} {870.cb} 68.29792 0.98823 1.50895 ++ {0.0} {i-1.cb,ca} {871.N} 117.99523 0.46765 0.72899 ++ {0.0} {i.n} 0.0 3.6848 1 {} 0 >>115 {871.H} 8.23268 0.03995 0.08621 ++ {0.0} {i.hn} {870.CA} 65.19156 0.98757 1.64478 ++ {0.0} {i-1.ca,cb} {871.N} 118.00731 0.50580 0.91242 ++ {0.0} {i.n} 0.0 8.2906 1 {} 0 >>116 {825.H} 8.30249 0.03944 0.09232 ++ {0.0} {i.hn} {824.ca} 61.06049 1.11817 1.91054 ++ {0.0} {i-1.ca} {825.N} 118.00977 0.49507 0.91734 ++ {0.0} {i.n} 0.0 11.0538 1 {} 0 >>117 {816.H} 8.03489 0.03996 0.11668 ++ {0.0} {i.hn} {815.ca} 60.56895 1.00780 1.71232 ++ {0.0} {i-1.ca} {816.N} 117.94010 0.47827 0.86073 ++ {0.0} {i.n} 0.0 8.1145 1 {} 0 >>118 {813.H} 8.09623 0.04504 0.12234 ++ {0.0} {i.hn} {812.CA} 63.02903 1.12662 1.87193 ++ {0.0} {i-1.ca} {813.N} 117.46145 0.50604 0.92288 ++ {0.0} {i.n} 0.0 9.2213 1 {} 0 >>119 {816.H} 8.03520 0.03668 0.05615 ++ {0.0} {i.hn} {815.CB} 38.07419 1.03620 1.43791 ++ {0.0} {i-1.cb} {816.N} 117.89963 0.51082 0.76861 ++ {0.0} {i.n} 0.0 3.2816 1 {} 0 >>120 {813.H} 8.09407 0.05177 0.08602 ++ {0.0} {i.hn} {812.cb} 38.36205 1.01816 1.39524 ++ {0.0} {i-1.cb} {813.N} 117.44807 0.47683 0.71711 ++ {0.0} {i.n} 0.0 3.2768 1 {} 0 >>121 {825.H} 8.30415 0.03436 0.05362 ++ {0.0} {i.hn} {824.cb} 30.72302 1.02883 1.50192 ++ {0.0} {i-1.cb} {825.N} 118.00407 0.50107 0.77290 ++ {0.0} {i.n} 0.0 3.5531 1 {} 0 >>122 {867.H} 8.14839 0.05676 0.06516 ++ {0.0} {i.hn} {866.CB} 32.48068 1.12766 1.42725 ++ {0.0} {i-1.cb} {867.N} 117.77191 0.51236 0.67088 ++ {0.0} {i.n} 0.0 2.3539 1 {} 0 >>123 {817.H} 7.82100 0.04686 0.09727 ++ {0.0} {i.hn} {816.ca} 66.57534 1.03776 1.84739 ++ {0.0} {i-1.ca} {817.N} 117.50792 0.49387 0.91066 ++ {0.0} {i.n} 0.0 10.4167 1 {} 0 >>124 {896.H} 7.77011 0.03417 0.08635 ++ {0.0} {i.hn} {895.ca} 57.71903 1.00677 1.83588 ++ {0.0} {i-1.ca} {896.N} 119.05256 0.49662 0.94404 ++ {0.0} {i.n} 0.0 16.4085 1 {} 0 >>125 {818.H} 7.82900 0.03529 0.11190 ++ {0.0} {i.hn} {817.ca} 59.20588 1.08035 1.89140 ++ {0.0} {i-1.ca} {818.N} 118.33560 0.48401 0.88783 ++ {0.0} {i.n} 0.0 9.8112 1 {} 0 >>126 {795.H} 7.89530 0.04346 0.07965 ++ {0.0} {i.hn} {794.CA} 59.00309 1.36308 1.94725 ++ {0.0} {i-1.ca} {795.N} 117.99741 0.53740 1.20909 ++ {0.0} {i.n} 0.0 15.8725 1 {} 0 >>127 {892.H} 7.68452 0.04467 0.09771 ++ {0.0} {i.hn} {891.CA} 58.41212 1.15051 1.93252 ++ {0.0} {i-1.ca} {892.N} 118.01133 0.49286 0.92779 ++ {0.0} {i.n} 0.0 13.8307 1 {} 0 >>128 {873.H} 7.88129 0.03913 0.07329 ++ {0.0} {i.hn} {872.ca} 55.17063 1.02733 1.60743 ++ {0.0} {i-1.ca} {873.N} 117.42682 0.48608 0.84301 ++ {0.0} {i.n} 0.0 6.1182 1 {} 0 >>129 {892.H} 7.68459 0.04480 0.08639 ++ {0.0} {i.hn} {891.CB} 41.15938 1.02137 1.64003 ++ {0.0} {i-1.cb} {892.N} 118.00880 0.50118 0.88636 ++ {0.0} {i.n} 0.0 7.0237 1 {} 0 >>130 {873.H} 7.88174 0.05159 0.08723 ++ {0.0} {i.hn} {872.cb} 41.07800 1.08696 1.58317 ++ {0.0} {i-1.cb} {873.N} 117.42068 0.47458 0.78142 ++ {0.0} {i.n} 0.0 4.5995 1 {} 0 >>131 {810.H} 7.60860 0.03661 0.03408 ++ {0.0} {i.hn} {809.CB} 34.06036 0.94653 0.89309 ++ {0.0} {i-1.cb} {810.N} 119.14281 0.37943 0.35388 ++ {0.0} {i.n} 0.0 1.5230 1 {} 0 >>132 {818.H} 7.82971 0.03906 0.08157 ++ {0.0} {i.hn} {817.CB} 32.65251 1.14791 1.68235 ++ {0.0} {i-1.cb} {818.N} 118.37659 0.46511 0.78691 ++ {0.0} {i.n} 0.0 5.2756 1 {} 0 >>133 {810.H} 7.61005 0.03549 0.07603 ++ {0.0} {i.hn} {809.ca} 59.92296 1.06441 1.83076 ++ {0.0} {i-1.ca} {810.N} 119.04190 0.48185 0.86706 ++ {0.0} {i.n} 0.0 8.1049 1 {} 0 >>134 {795.H} 7.89725 0.03998 0.08793 ++ {0.0} {i.hn} {794.CB} 29.05563 1.64837 2.35481 ++ {0.0} {i-1.cb} {795.N} 118.00031 0.51478 0.90049 ++ {0.0} {i.n} 0.0 6.4831 1 {} 0 >>135 {817.H} 7.82105 0.03866 0.06072 ++ {0.0} {i.hn} {816.CB} 31.37183 0.98629 1.35121 ++ {0.0} {i-1.cb} {817.N} 117.51969 0.45204 0.64989 ++ {0.0} {i.n} 0.0 2.8908 1 {} 0 >>136 {881.H} 9.14347 0.05406 0.10645 ++ {0.0} {i.hn} {880.ca} 59.39785 1.06060 1.66731 ++ {0.0} {i-1.ca} {881.N} 115.98707 0.46543 0.81023 ++ {0.0} {i.n} 0.0 6.2715 1 {} 0 >>137 {881.H} 9.14248 0.05297 0.07998 ++ {0.0} {i.hn} {880.CB} 39.54641 1.12730 1.52210 ++ {0.0} {i-1.cb} {881.N} 116.00989 0.52395 0.77428 ++ {0.0} {i.n} 0.0 3.1128 1 {} 0 >>138 {821.H} 8.80852 0.03735 0.08781 ++ {0.0} {i.hn} {820.ca} 52.41356 1.00164 1.66643 ++ {0.0} {i-1.ca} {821.N} 116.15282 0.50842 0.87578 ++ {0.0} {i.n} 0.0 5.8590 1 {} 0 >>139 {821.H} 8.80897 0.03845 0.06226 ++ {0.0} {i.hn} {820.CB} 41.93036 1.05424 1.46995 ++ {0.0} {i-1.cb} {821.N} 116.22122 0.52108 0.79367 ++ {0.0} {i.n} 0.0 3.4087 1 {} 0 >>140 {884.H} 8.38313 0.03649 0.10401 ++ {0.0} {i.hn} {883.ca} 61.58706 1.02595 1.75014 ++ {0.0} {i-1.ca} {884.N} 115.50784 0.50472 0.93036 ++ {0.0} {i.n} 0.0 10.3764 1 {} 0 >>141 {868.H} 8.59585 0.04685 0.11733 ++ {0.0} {i.hn} {867.ca} 54.74990 1.04110 1.76819 ++ {0.0} {i-1.ca} {868.N} 115.44764 0.48164 0.89166 ++ {0.0} {i.n} 0.0 10.9332 1 {} 0 >>142 {848.H} 8.58013 0.05289 0.20791 ++ {0.0} {i.hn} {847.ca} 43.72540 1.04213 1.86719 ++ {0.0} {i-1.cb,ca} {848.N} 116.01883 0.50720 0.97075 ++ {0.0} {i.n} 0.0 18.8838 1 {} 0 >>143 {884.H} 8.38275 0.03843 0.06587 ++ {0.0} {i.hn} {883.CB} 37.48120 0.97764 1.45114 ++ {0.0} {i-1.cb} {884.N} 115.49385 0.48152 0.77495 ++ {0.0} {i.n} 0.0 4.1614 1 {} 0 >>144 {868.H} 8.59569 0.04402 0.09041 ++ {0.0} {i.hn} {867.CB} 34.05146 1.12586 1.76524 ++ {0.0} {i-1.cb} {868.N} 115.43788 0.50746 0.87729 ++ {0.0} {i.n} 0.0 5.9936 1 {} 0 >>145 {835.H} 8.17255 0.03945 0.07836 ++ {0.0} {i.hn} {834.cb} 69.94574 1.12456 1.74154 ++ {0.0} {i-1.cb} {835.N} 116.60903 0.49487 0.82178 ++ {0.0} {i.n} 0.0 4.7894 1 {} 0 >>146 {835.H} 8.17191 0.03966 0.11006 ++ {0.0} {i.hn} {834.ca} 59.63682 1.07910 1.83608 ++ {0.0} {i-1.ca} {835.N} 116.59602 0.51128 0.93074 ++ {0.0} {i.n} 0.0 9.0516 1 {} 0 >>147 {888.H} 7.64115 0.03989 0.10997 ++ {0.0} {i.hn} {887.CA} 58.84698 1.03069 1.91742 ++ {0.0} {i-1.ca} {888.N} 116.99030 0.47630 0.89342 ++ {0.0} {i.n} 0.0 13.0854 1 {} 0 >>148 {888.H} 7.64130 0.04638 0.08132 ++ {0.0} {i.hn} {887.CB} 32.19530 1.06236 1.59902 ++ {0.0} {i-1.cb} {888.N} 117.00591 0.50275 0.84317 ++ {0.0} {i.n} 0.0 5.0346 1 {} 0 >>149 {820.H} 7.44218 0.05607 0.10333 ++ {0.0} {i.hn} {819.CA} 61.50701 1.17982 1.92083 ++ {0.0} {i-1.ca} {820.N} 115.55681 0.51646 0.93237 ++ {0.0} {i.n} 0.0 8.3505 1 {} 0 >>150 {872.H} 7.30608 0.05761 0.10528 ++ {0.0} {i.hn} {871.ca} 60.10771 1.03563 1.86448 ++ {0.0} {i-1.ca} {872.N} 115.52415 0.49544 0.90050 ++ {0.0} {i.n} 0.0 8.9105 1 {} 0 >>151 {820.H} 7.44395 0.03542 0.05030 ++ {0.0} {i.hn} {819.CB} 38.33198 0.88192 1.16803 ++ {0.0} {i-1.cb} {820.N} 115.55203 0.48617 0.68239 ++ {0.0} {i.n} 0.0 2.7257 1 {} 0 >>152 {872.H} 7.30592 0.05935 0.10252 ++ {0.0} {i.hn} {871.CB} 26.88981 1.09694 1.76125 ++ {0.0} {i-1.cb} {872.N} 115.52243 0.48766 0.83405 ++ {0.0} {i.n} 0.0 5.6116 1 {} 0 >>153 {796.H} 7.16925 0.05728 0.11192 ++ {0.0} {i.hn} {795.ca} 58.40200 1.09211 1.79087 ++ {0.0} {i-1.ca} {796.N} 115.30436 0.49413 0.87689 ++ {0.0} {i.n} 0.0 7.2128 1 {} 0 >>154 {796.H} 7.17149 0.04174 0.06535 ++ {0.0} {i.hn} {795.CB} 30.55478 1.04645 1.47511 ++ {0.0} {i-1.cb} {796.N} 115.32477 0.47520 0.72584 ++ {0.0} {i.n} 0.0 3.4399 1 {} 0 >>155 {809.H} 6.42016 0.05297 0.11246 ++ {0.0} {i.hn} {808.ca} 61.29371 1.06397 1.78374 ++ {0.0} {i-1.ca} {809.N} 116.50559 0.51281 0.91226 ++ {0.0} {i.n} 0.0 7.3539 1 {} 0 >>156 {809.H} 6.41885 0.03093 0.03871 ++ {0.0} {i.hn} {808.CB} 26.17161 1.00725 1.17883 ++ {0.0} {i-1.cb} {809.N} 116.49805 0.49643 0.61690 ++ {0.0} {i.n} 0.0 2.1465 1 {} 0 >>157 {831.H} 8.01392 0.04066 0.07887 ++ {0.0} {i.hn} {830.ca} 60.41854 1.03335 1.64823 ++ {0.0} {i-1.ca} {831.N} 114.68304 0.49533 0.84319 ++ {0.0} {i.n} 0.0 5.4603 1 {} 0 >>158 {834.H} 8.06330 0.04035 0.11891 ++ {0.0} {i.hn} {833.ca} 45.37320 0.99255 1.83855 ++ {0.0} {i-1.cb,ca} {834.N} 114.91556 0.48532 0.91181 ++ {0.0} {i.n} 0.0 13.4122 1 {} 0 >>159 {897.H} 7.78842 0.04030 0.10897 ++ {0.0} {i.hn} {896.ca} 56.97536 1.11138 1.99537 ++ {0.0} {i-1.ca} {897.N} 114.00274 0.50759 0.98975 ++ {0.0} {i.n} 0.0 32.4485 1 {} 0 >>160 {897.H} 7.78817 0.04063 0.09338 ++ {0.0} {i.hn} {896.CB} 29.63367 1.02349 1.83425 ++ {0.0} {i-1.cb} {897.N} 114.00626 0.50024 0.95276 ++ {0.0} {i.n} 0.0 17.0403 1 {} 0 >>161 {802.H} 7.44905 0.03536 0.09005 ++ {0.0} {i.hn} {801.ca} 58.12928 1.08504 1.84780 ++ {0.0} {i-1.ca} {802.N} 114.50012 0.49268 0.91429 ++ {0.0} {i.n} 0.0 11.2700 1 {} 0 >>162 {794.H} 7.43329 0.04609 0.10740 ++ {0.0} {i.hn} {793.CA} 58.18713 1.03922 1.75126 ++ {0.0} {i-1.ca} {794.N} 113.49973 0.50681 0.89244 ++ {0.0} {i.n} 0.0 6.7986 1 {} 0 >>163 {819.H} 7.25041 0.05349 0.13477 ++ {0.0} {i.hn} {818.ca} 58.49493 1.16793 2.01765 ++ {0.0} {i-1.ca} {819.N} 113.47704 0.48528 0.92679 ++ {0.0} {i.n} 0.0 18.0230 1 {} 0 >>164 {794.H} 7.43079 0.04175 0.05758 ++ {0.0} {i.hn} {793.CB} 30.10352 1.07888 1.32956 ++ {0.0} {i-1.cb} {794.N} 113.45722 0.45984 0.63075 ++ {0.0} {i.n} 0.0 2.5872 1 {} 0 >>165 {819.H} 7.25072 0.04112 0.09552 ++ {0.0} {i.hn} {818.CB} 30.62667 1.02444 1.68134 ++ {0.0} {i-1.cb} {819.N} 113.47865 0.47878 0.86954 ++ {0.0} {i.n} 0.0 8.8413 1 {} 0 >>166 {802.H} 7.44774 0.03829 0.07408 ++ {0.0} {i.hn} {801.CB} 27.46155 1.21034 1.92721 ++ {0.0} {i-1.cb} {802.N} 114.49366 0.47919 0.86727 ++ {0.0} {i.n} 0.0 8.5498 1 {} 0 >>167 {844.H} 7.14927 0.04338 0.17638 ++ {0.0} {i.hn} {843.CA} 55.26205 1.08929 1.94576 ++ {0.0} {i-1.ca} {844.N} 114.60104 0.50611 0.92815 ++ {0.0} {i.n} 0.0 9.7864 1 {} 0 >>168 {874.H} 7.09566 0.05575 0.07965 ++ {0.0} {i.hn} {873.CA} 54.86473 1.08833 1.68406 ++ {0.0} {i-1.ca} {874.N} 114.47986 0.48943 0.86498 ++ {0.0} {i.n} 0.0 6.9863 1 {} 0 >>169 {874.H} 7.09483 0.05363 0.11340 ++ {0.0} {i.hn} {873.CB} 37.58872 1.17980 1.87081 ++ {0.0} {i-1.cb} {874.N} 114.49249 0.49711 0.88754 ++ {0.0} {i.n} 0.0 7.5754 1 {} 0 >>170 {844.H} 7.15026 0.04737 0.08470 ++ {0.0} {i.hn} {843.CB} 18.05243 1.00591 1.64387 ++ {0.0} {i-1.cb} {844.N} 114.61400 0.52133 0.89551 ++ {0.0} {i.n} 0.0 5.7591 1 {} 0 >>171 {833.H} 8.55305 0.05023 0.07091 ++ {0.0} {i.hn} {832.CB} 72.14111 1.01220 1.40370 ++ {0.0} {i-1.cb} {833.N} 111.98902 0.49244 0.75837 ++ {0.0} {i.n} 0.0 3.5340 1 {} 0 >>172 {833.H} 8.55281 0.04190 0.10559 ++ {0.0} {i.hn} {832.ca} 61.67901 0.97325 1.70105 ++ {0.0} {i-1.ca} {833.N} 111.98902 0.49983 0.90984 ++ {0.0} {i.n} 0.0 9.0464 1 {} 0 >>173 {847.H} 8.60754 0.04489 0.10863 ++ {0.0} {i.hn} {846.CA} 53.97301 0.98985 1.83938 ++ {0.0} {i-1.ca} {847.N} 112.50420 0.47553 0.87540 ++ {0.0} {i.n} 0.0 10.2151 1 {} 0 >>174 {847.H} 8.60621 0.04924 0.08472 ++ {0.0} {i.hn} {846.CB} 34.42581 1.05999 1.71402 ++ {0.0} {i-1.cb} {847.N} 112.51829 0.45355 0.75900 ++ {0.0} {i.n} 0.0 4.9782 1 {} 0 >>175 {808.H} 7.66025 0.04819 0.11160 ++ {0.0} {i.hn} {807.ca} 59.46060 1.01428 1.81184 ++ {0.0} {i-1.ca} {808.N} 111.48252 0.48944 0.92128 ++ {0.0} {i.n} 0.0 13.8143 1 {} 0 >>176 {808.H} 7.66031 0.03657 0.07859 ++ {0.0} {i.hn} {807.CB} 30.93584 1.05836 1.66050 ++ {0.0} {i-1.cb} {808.N} 111.48258 0.46845 0.82224 ++ {0.0} {i.n} 0.0 6.6416 1 {} 0 >>177 {784.H} 8.61517 0.03247 0.18047 ++ {0.0} {i.hn} {783.CB} 63.99911 1.15024 1.64319 ++ {0.0} {i-1.cb} {784.N} 110.99805 0.50910 1.71099 ++ {0.0} {i.n} 0.0 92.6891 1 {} 0 >>178 {784.H} 8.61516 0.03245 0.19816 ++ {0.0} {i.hn} {783.CA} 58.49306 1.19248 1.70355 ++ {0.0} {i-1.ca} {784.N} 110.99787 0.55328 1.93069 ++ {0.0} {i.n} 0.0 124.5832 1 {} 0 >>179 {901.H} 8.45297 0.03046 0.13334 ++ {0.0} {i.hn} {900.ca} 57.93363 1.06852 2.12612 ++ {0.0} {i-1.ca} {901.N} 111.02166 0.50886 1.32694 ++ {0.0} {i.n} 0.0 62.4653 1 {} 0 >>180 {899.H} 8.38103 0.04396 0.14721 ++ {0.0} {i.hn} {898.ca} 57.06639 1.03999 2.14911 ++ {0.0} {i-1.ca} {899.N} 109.38334 0.49041 0.95991 ++ {0.0} {i.n} 0.0 38.1339 1 {} 0 >>181 {901.H} 8.45294 0.03019 0.11216 ++ {0.0} {i.hn} {900.CB} 39.55721 1.17674 2.10171 ++ {0.0} {i-1.cb} {901.N} 111.02165 0.50650 0.99323 ++ {0.0} {i.n} 0.0 41.6569 1 {} 0 >>182 {899.H} 8.38067 0.03863 0.11317 ++ {0.0} {i.hn} {898.CB} 30.08839 1.20122 2.02311 ++ {0.0} {i-1.cb} {899.N} 109.38248 0.48284 0.92600 ++ {0.0} {i.n} 0.0 19.7836 1 {} 0 >>183 {894.H} 7.74095 0.05063 0.09971 ++ {0.0} {i.hn} {893.CA} 54.76053 1.04403 1.79043 ++ {0.0} {i-1.ca} {894.N} 109.91806 0.49019 0.90346 ++ {0.0} {i.n} 0.0 10.3592 1 {} 0 >>184 {894.H} 7.74176 0.04668 0.08245 ++ {0.0} {i.hn} {893.CB} 18.17885 1.05644 1.67538 ++ {0.0} {i-1.cb} {894.N} 109.92151 0.47803 0.82677 ++ {0.0} {i.n} 0.0 6.0104 1 {} 0 >>185 {840.H} 8.61321 0.03557 0.09166 ++ {0.0} {i.hn} {839.ca} 65.62043 1.01222 1.87066 ++ {0.0} {i-1.ca} {840.N} 107.92793 0.47957 0.88579 ++ {0.0} {i.n} 0.0 10.6288 1 {} 0 >>186 {840.H} 8.61344 0.03465 0.06385 ++ {0.0} {i.hn} {839.CB} 31.48155 1.09856 1.60528 ++ {0.0} {i-1.cb} {840.N} 107.92759 0.47148 0.76299 ++ {0.0} {i.n} 0.0 4.2587 1 {} 0 >>187 {841.H} 7.90903 0.03696 0.13860 ++ {0.0} {i.hn} {840.CA} 44.47814 1.07369 2.06074 ++ {0.0} {i-1.cb,ca} {841.N} 108.00796 0.50396 0.96136 ++ {0.0} {i.n} 0.0 17.5932 1 {} 0 >>188 {850.H} 7.50009 0.04845 0.13445 ++ {0.0} {i.hn} {849.ca} 52.60850 1.11864 2.07567 ++ {0.0} {i-1.ca} {850.N} 107.96796 0.48924 0.95440 ++ {0.0} {i.n} 0.0 33.0317 1 {} 0 >>189 {850.H} 7.50006 0.04837 0.13550 ++ {0.0} {i.hn} {849.CB} 39.35539 1.21066 1.72952 ++ {0.0} {i-1.cb} {850.N} 107.96805 0.48579 0.95160 ++ {0.0} {i.n} 0.0 39.5383 1 {} 0 >>190 {860.H} 7.76011 0.05087 0.07296 ++ {0.0} {i.hn} {859.ca} 60.15927 1.00176 1.33842 ++ {0.0} {i-1.ca} {860.N} 107.07457 0.53642 0.77507 ++ {0.0} {i.n} 0.0 2.9284 1 {} 0 >>191 {832.H} 8.38429 0.03841 0.06612 ++ {0.0} {i.hn} {831.ca} 65.79054 1.00321 1.46204 ++ {0.0} {i-1.ca} {832.N} 103.03805 0.50781 0.81518 ++ {0.0} {i.n} 0.0 4.1182 1 {} 0 >>192 {805.H} 6.86432 0.05007 0.10734 ++ {0.0} {i.hn} {804.ca} 58.31488 1.04636 1.87703 ++ {0.0} {i-1.ca} {805.N} 99.80424 0.47995 0.86648 ++ {0.0} {i.n} 0.0 8.3516 1 {} 0 >>193 {805.H} 6.86355 0.05685 0.07813 ++ {0.0} {i.hn} {804.CB} 29.65451 1.08161 1.46982 ++ {0.0} {i-1.cb} {805.N} 99.78168 0.49504 0.73747 ++ {0.0} {i.n} 0.0 3.1857 1 {} 0 >>194 {859.H} 6.53558 0.04083 0.03794 ++ {0.0} {i.hn} {858.CB} 31.57656 1.06160 0.98716 ++ {0.0} {i-1.cb} {859.N} 125.48019 0.43674 0.39642 ++ {0.0} {i.n} 0.0 1.1905 1 {} 0 >>195 {900.H} 8.11747 0.02389 0.03414 ++ {0.0} {i.hn} {899.ca} 45.32980 1.08130 1.54472 ++ {0.0} {i-1.cb,ca} {900.N} 120.02348 0.52965 1.87014 ++ {0.0} {i.n} 0.0 115.1367 1 {} 0 >>196 {785.H} 8.23789 0.04807 0.10241 ++ {0.0} {i.hn} {784.ca} 45.36527 1.28070 1.82956 ++ {0.0} {i-1.cb,ca} {785.N} 120.01299 0.52337 0.74767 ++ {0.0} {i.n} 0.0 287.6517 1 {} 0 >>197 {885.H} 7.59897 0.03700 0.11375 ++ {0.0} {i.hn} {884.ca} 60.49279 1.09998 1.89676 ++ {0.0} {i-1.ca} {885.N} 119.92222 0.49390 0.91879 ++ {0.0} {i.n} 0.0 9.3071 1 {} 0 >>198 {806.H} 7.75522 0.04514 0.16295 ++ {0.0} {i.hn} {805.ca} 60.11943 1.03699 1.94665 ++ {0.0} {i-1.ca} {806.N} 120.02122 0.50593 0.96787 ++ {0.0} {i.n} 0.0 14.9603 1 {} 0 >>199 {896.H} 7.77014 0.03549 0.08143 ++ {0.0} {i.hn} {895.CB} 29.70465 1.06441 1.88834 ++ {0.0} {i-1.cb} {896.N} 119.04190 0.48185 0.88639 ++ {0.0} {i.n} 0.0 8.1049 1 {} 0 >>200 {867.H} 8.14816 0.03944 0.09995 ++ {0.0} {i.hn} {866.CA} 62.81481 1.11817 1.94685 ++ {0.0} {i-1.ca} {867.N} 118.00977 0.49507 0.93190 ++ {0.0} {i.n} 0.0 11.0538 1 {} 0 >>201 {862.H} 8.95857 0.05487 0.06377 ++ {0.0} {i.hn} {861.CB} 36.11728 1.06333 1.18944 ++ {0.0} {i-1.cb} {862.N} 117.53408 0.44292 0.52200 ++ {0.0} {i.n} 0.0 1.5831 1 {} 0 >>202 {863.H} 7.82936 0.09714 0.12379 ++ {0.0} {i.hn} {862.CA} 59.07362 1.18017 1.47401 ++ {0.0} {i-1.cb,ca} {863.N} 111.45013 0.98032 1.53969 ++ {0.0} {i.n} 0.0 0.9579 1 {} 0 >>203 {860.H} 7.75488 0.05252 0.05189 ++ {0.0} {i.hn} {859.CB} 36.07357 0.87878 0.87017 ++ {0.0} {i-1.cb} {860.N} 107.15208 0.43104 0.42568 ++ {0.0} {i.n} 0.0 1.0276 1 {} 0 >>204 {832.H} 8.39309 0.04617 0.05860 ++ {0.0} {i.hn} {831.cb} 33.19211 1.08349 1.42056 ++ {0.0} {i-1.cb} {832.N} 103.06208 0.42817 0.61365 ++ {0.0} {i.n} 0.0 1.4684 1 {} 0 >>205 {793.H} 7.73909 0.03705 0.04339 ++ {0.0} {i.hn} {792.CB} 42.65278 0.95815 1.09777 ++ {0.0} {i-1.cb} {793.N} 119.52828 0.56750 0.69215 ++ {0.0} {i.n} 0.0 1.6665 1 {} 0 >>206 {831.H} 8.01392 0.04066 0.08643 ++ {0.0} {i.hn} {830.CB} 39.44807 1.03335 1.71300 ++ {0.0} {i-1.cb} {831.N} 114.68304 0.49533 0.87269 ++ {0.0} {i.n} 0.0 5.4603 1 {} 0 >>207 {882.H} 7.38268 0.03739 0.05138 ++ {0.0} {i.hn} {881.CA} 57.00351 1.11490 1.43995 ++ {0.0} {i-1.ca} {882.N} 112.60272 0.57928 0.81246 ++ {0.0} {i.n} 0.0 10.3790 0 {} 0 >>208 {882.H} 7.38234 0.04114 0.04062 ++ {0.0} {i.hn} {881.CB} 34.00136 1.16039 1.14881 ++ {0.0} {i-1.cb} {882.N} 112.60454 0.60688 0.59785 ++ {0.0} {i.n} 0.0 6.1101 0 {} 0 >>209 {863.H} 7.83520 0.04479 0.03562 ++ {0.0} {i.hn} {862.CB} 29.25939 0.89157 0.77759 ++ {0.0} {i-1.cb} {863.N} 111.62440 0.32515 0.25700 ++ {0.0} {} 0.0 0.4404 0 {} 0 >>210 {891.H} 8.36422 0.05428 0.14126 ++ {0.0} {i.hn} {890.CA} 58.03558 1.09485 1.99649 ++ {0.0} {i-1.ca} {891.N} 118.02411 0.55611 1.09690 ++ {0.0} {i.n} 0.0 18.7206 0 {} 0 >>211 {891.H} 8.36251 0.05513 0.12608 ++ {0.0} {i.hn} {890.CB} 41.50912 1.16008 1.98188 ++ {0.0} {i-1.cb} {891.N} 118.01746 0.54066 1.01525 ++ {0.0} {i.n} 0.0 11.3350 0 {} 0 >>212 {827.H} 8.70978 0.04994 0.11133 ++ {0.0} {i.hn} {826.CB} 30.15530 1.08851 1.69424 ++ {0.0} {i-1.cb} {827.N} 123.03613 0.51975 0.87444 ++ {0.0} {i.n} 0.0 4.0950 0 {} 0 >>213 {827.H} 8.71376 0.02180 0.08405 ++ {0.0} {i.hn} {826.CA} 59.22612 1.16849 1.70370 ++ {0.0} {i-1.ca} {827.N} 123.02761 0.57714 0.92251 ++ {0.0} {i.n} 0.0 12.3528 0 {} 0 >>214 {865.H} 8.76763 0.04381 0.06258 ++ {0.0} {i.hn} {864.CB} 29.92432 1.12445 1.46291 ++ {0.0} {i-1.cb} {865.N} 123.02494 0.50185 0.71335 ++ {0.0} {i.n} 0.0 2.2478 0 {} 0 >>215 {865.H} 8.77341 0.05209 0.10688 ++ {0.0} {i.hn} {864.CA} 57.22722 1.22344 1.60043 ++ {0.0} {i-1.ca} {865.N} 123.02828 0.50092 0.85986 ++ {0.0} {i.n} 0.0 4.5879 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(N) . . 3061 Hz . . . . . . 27477 9 >> 2 . . C 13 CA,CB . . 10856 Hz . . . . . . 27477 9 >> 3 . . N 15 N . . 1950 Hz . . . . . . 27477 9 >> >> stop_ >> >> loop_ >> _Spectral_peak_software.Software_ID >> _Spectral_peak_software.Software_label >> _Spectral_peak_software.Method_ID >> _Spectral_peak_software.Method_label >> _Spectral_peak_software.Entry_ID >> _Spectral_peak_software.Spectral_peak_list_ID >> >> 1 $NMRView . . 27477 9 >> >> stop_ >> >>save_ >> ; save_