data_34188 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and dynamics conspire in the evolution of affinity between intrinsically disordered proteins ; _BMRB_accession_number 34188 _BMRB_flat_file_name bmr34188.str _Entry_type original _Submission_date 2017-10-19 _Accession_date 2017-10-19 _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 Chi N. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 486 "13C chemical shifts" 221 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-20 update BMRB 'update entry citation' 2019-03-21 original author 'original release' stop_ _Original_release_date 2018-10-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and dynamics conspire in the evolution of affinity between intrinsically disordered proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30397651 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jemth Per . . 2 Karlsson Elin . . 3 Vogeli Beat . . 4 Guzovsky Brenda . . 5 Andersson Eva . . 6 Hultqvist Greta . . 7 Dogan Jakob . . 8 Guntert Peter . . 9 Riek Roland . . 10 Chi Celestine N. . stop_ _Journal_abbreviation 'Sci. Adv.' _Journal_name_full 'Science advances' _Journal_volume 4 _Journal_issue 10 _Journal_ISSN 2375-2548 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first eaau4130 _Page_last eaau4130 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CID, NCBD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 4823.197 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; GSESQNDEKALLDQLDSLLS STDEMELAEIDRALGIDKLV SQQGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1038 GLY 2 1039 SER 3 1040 GLU 4 1041 SER 5 1042 GLN 6 1043 ASN 7 1044 ASP 8 1045 GLU 9 1046 LYS 10 1047 ALA 11 1048 LEU 12 1049 LEU 13 1050 ASP 14 1051 GLN 15 1052 LEU 16 1053 ASP 17 1054 SER 18 1055 LEU 19 1056 LEU 20 1057 SER 21 1058 SER 22 1059 THR 23 1060 ASP 24 1061 GLU 25 1062 MET 26 1063 GLU 27 1064 LEU 28 1065 ALA 29 1066 GLU 30 1067 ILE 31 1068 ASP 32 1069 ARG 33 1070 ALA 34 1071 LEU 35 1072 GLY 36 1073 ILE 37 1074 ASP 38 1075 LYS 39 1076 LEU 40 1077 VAL 41 1078 SER 42 1079 GLN 43 1080 GLN 44 1081 GLY 45 1082 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 5594.450 _Mol_thiol_state 'not present' _Details . _Residue_count 50 _Mol_residue_sequence ; GSIPPNALQDLLRTLRSPSS PQQQQQVLNILKSNPQLMAA FIKQRAAKYQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2060 GLY 2 2061 SER 3 2062 ILE 4 2063 PRO 5 2064 PRO 6 2065 ASN 7 2066 ALA 8 2067 LEU 9 2068 GLN 10 2069 ASP 11 2070 LEU 12 2071 LEU 13 2072 ARG 14 2073 THR 15 2074 LEU 16 2075 ARG 17 2076 SER 18 2077 PRO 19 2078 SER 20 2079 SER 21 2080 PRO 22 2081 GLN 23 2082 GLN 24 2083 GLN 25 2084 GLN 26 2085 GLN 27 2086 VAL 28 2087 LEU 29 2088 ASN 30 2089 ILE 31 2090 LEU 32 2091 LYS 33 2092 SER 34 2093 ASN 35 2094 PRO 36 2095 GLN 37 2096 LEU 38 2097 MET 39 2098 ALA 40 2099 ALA 41 2100 PHE 42 2101 ILE 43 2102 LYS 44 2103 GLN 45 2104 ARG 46 2105 ALA 47 2106 ALA 48 2107 LYS 49 2108 TYR 50 2109 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . $entity_2 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '100 uM [U-99% 15N]/ U-13C CID, 100 uM [U-99% 15N]/ U-13C NCBD, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 100 uM '[U-99% 15N; U-13C]' $entity_2 100 uM '[U-99% 15N; U-13C]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert P.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 700 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2J_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2J HNHA' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_filtered_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'filtered NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.5 . pH pressure 1 . Pa temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.7 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '2D 1H-13C HSQC' '3D 1H-1H NOESY' '2D 1H-1H TOCSY' '2J HNHA' '3D HNCO' 'filtered NOESY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1039 2 SER CA C 59.007 0 . 2 1039 2 SER CB C 63.674 0 . 3 1040 3 GLU H H 8.869 0.005 . 4 1040 3 GLU HA H 4.328 0.007 . 5 1040 3 GLU HB2 H 2.098 0 . 6 1040 3 GLU HB3 H 2.014 0 . 7 1040 3 GLU HG2 H 2.24 0 . 8 1040 3 GLU HG3 H 2.24 0 . 9 1040 3 GLU CA C 57.273 0.099 . 10 1040 3 GLU CB C 29.532 0.002 . 11 1040 3 GLU N N 123.428 0.038 . 12 1041 4 SER H H 8.343 0.002 . 13 1041 4 SER HA H 4.344 0 . 14 1041 4 SER HB2 H 3.898 0 . 15 1041 4 SER HB3 H 3.898 0 . 16 1041 4 SER HG H 4.774 0 . 17 1041 4 SER CA C 58.803 0.067 . 18 1041 4 SER CB C 63.734 0.004 . 19 1041 4 SER N N 116.91 0.05 . 20 1042 5 GLN H H 8.376 0 . 21 1042 5 GLN CA C 56.52 0.019 . 22 1042 5 GLN CB C 29.114 0.028 . 23 1042 5 GLN N N 122.491 0.024 . 24 1043 6 ASN H H 8.387 0.007 . 25 1043 6 ASN HA H 4.692 0.002 . 26 1043 6 ASN HB2 H 2.817 0.008 . 27 1043 6 ASN HB3 H 2.77 0.01 . 28 1043 6 ASN HD21 H 7.628 0 . 29 1043 6 ASN CA C 53.478 0.032 . 30 1043 6 ASN CB C 38.934 0.063 . 31 1043 6 ASN N N 119.777 0.043 . 32 1044 7 ASP H H 8.194 0.008 . 33 1044 7 ASP HA H 4.568 0.009 . 34 1044 7 ASP HB2 H 2.736 0.006 . 35 1044 7 ASP HB3 H 2.736 0.006 . 36 1044 7 ASP CA C 54.903 0.053 . 37 1044 7 ASP CB C 41.061 0.088 . 38 1044 7 ASP N N 121.726 0.055 . 39 1045 8 GLU H H 8.429 0.006 . 40 1045 8 GLU HA H 3.949 0 . 41 1045 8 GLU HB2 H 2.097 0 . 42 1045 8 GLU HB3 H 2.097 0 . 43 1045 8 GLU HG2 H 2.745 0 . 44 1045 8 GLU HG3 H 2.745 0 . 45 1045 8 GLU CA C 59.782 0 . 46 1045 8 GLU CB C 30.109 0.018 . 47 1045 8 GLU N N 122.461 0.05 . 48 1046 9 LYS H H 8.068 0.004 . 49 1046 9 LYS HA H 3.975 0.003 . 50 1046 9 LYS HB2 H 1.884 0.007 . 51 1046 9 LYS HB3 H 1.884 0.007 . 52 1046 9 LYS HG2 H 1.466 0.008 . 53 1046 9 LYS HG3 H 1.46 0.011 . 54 1046 9 LYS HD2 H 1.664 0 . 55 1046 9 LYS HD3 H 1.664 0 . 56 1046 9 LYS CA C 59.39 0 . 57 1046 9 LYS CB C 32.101 0.048 . 58 1046 9 LYS CG C 24.885 0.05 . 59 1046 9 LYS CE C 42.255 0.055 . 60 1046 9 LYS N N 119.811 0.027 . 61 1047 10 ALA H H 7.921 0.005 . 62 1047 10 ALA HA H 4.205 0.006 . 63 1047 10 ALA HB H 1.487 0.008 . 64 1047 10 ALA CA C 54.838 0.044 . 65 1047 10 ALA CB C 18.241 0.017 . 66 1047 10 ALA N N 121.487 0.045 . 67 1048 11 LEU H H 7.923 0.005 . 68 1048 11 LEU HA H 4.064 0 . 69 1048 11 LEU HB2 H 1.936 0 . 70 1048 11 LEU HB3 H 1.76 0 . 71 1048 11 LEU HG H 1.49 0 . 72 1048 11 LEU HD2 H 0.865 0 . 73 1048 11 LEU CA C 57.875 0 . 74 1048 11 LEU CB C 42.072 0 . 75 1048 11 LEU N N 119.627 0.075 . 76 1049 12 LEU H H 8.348 0.004 . 77 1049 12 LEU HA H 4.017 0 . 78 1049 12 LEU HB2 H 1.66 0 . 79 1049 12 LEU HB3 H 1.493 0 . 80 1049 12 LEU HG H 1.493 0 . 81 1049 12 LEU HD1 H 0.858 0 . 82 1049 12 LEU HD2 H 0.858 0 . 83 1049 12 LEU CA C 58.307 0 . 84 1049 12 LEU CB C 41.296 0 . 85 1049 12 LEU N N 122.402 0.111 . 86 1050 13 ASP H H 8.385 0.01 . 87 1050 13 ASP HA H 4.447 0.002 . 88 1050 13 ASP HB2 H 2.842 0.002 . 89 1050 13 ASP HB3 H 2.701 0.008 . 90 1050 13 ASP CA C 57.307 0.03 . 91 1050 13 ASP CB C 39.982 0.006 . 92 1050 13 ASP N N 122.56 0.027 . 93 1051 14 GLN H H 7.92 0.008 . 94 1051 14 GLN HA H 4.079 0 . 95 1051 14 GLN HB2 H 2.333 0 . 96 1051 14 GLN HB3 H 2.333 0 . 97 1051 14 GLN HG2 H 2.124 0 . 98 1051 14 GLN HG3 H 2.124 0 . 99 1051 14 GLN CA C 59.24 0 . 100 1051 14 GLN CB C 28.757 0 . 101 1051 14 GLN N N 121.141 0.046 . 102 1052 15 LEU H H 8.392 0.008 . 103 1052 15 LEU HA H 4.462 0 . 104 1052 15 LEU HB2 H 1.924 0 . 105 1052 15 LEU HB3 H 1.766 0 . 106 1052 15 LEU HG H 1.549 0 . 107 1052 15 LEU HD1 H 0.866 0.004 . 108 1052 15 LEU HD2 H 0.866 0.004 . 109 1052 15 LEU CA C 57.632 0 . 110 1052 15 LEU CB C 40.654 0 . 111 1052 15 LEU N N 121.418 0.054 . 112 1053 16 ASP H H 8.269 0.002 . 113 1053 16 ASP HA H 4.281 0 . 114 1053 16 ASP HB2 H 2.793 0 . 115 1053 16 ASP HB3 H 2.793 0 . 116 1053 16 ASP CA C 58.066 0.009 . 117 1053 16 ASP CB C 41.166 0.026 . 118 1053 16 ASP N N 120.044 0.026 . 119 1054 17 SER H H 8.004 0.008 . 120 1054 17 SER HA H 4.173 0.013 . 121 1054 17 SER HB2 H 3.973 0.012 . 122 1054 17 SER HB3 H 3.944 0.013 . 123 1054 17 SER CA C 61.6 0.067 . 124 1054 17 SER CB C 63 0.078 . 125 1054 17 SER N N 114.611 0.044 . 126 1055 18 LEU H H 8.145 0.008 . 127 1055 18 LEU HA H 4.17 0.008 . 128 1055 18 LEU HB2 H 1.73 0.011 . 129 1055 18 LEU HB3 H 1.785 0.01 . 130 1055 18 LEU HD1 H 0.882 0.003 . 131 1055 18 LEU HD2 H 0.882 0.003 . 132 1055 18 LEU CA C 57.926 0.066 . 133 1055 18 LEU CB C 42.457 0.007 . 134 1055 18 LEU N N 114.602 0 . 135 1056 19 LEU H H 8.738 0.003 . 136 1056 19 LEU HA H 4.053 0 . 137 1056 19 LEU HB2 H 1.882 0 . 138 1056 19 LEU HB3 H 1.882 0 . 139 1056 19 LEU HD1 H 0.83 0 . 140 1056 19 LEU HD2 H 0.83 0 . 141 1056 19 LEU CA C 57.987 0 . 142 1056 19 LEU CB C 41.068 0 . 143 1056 19 LEU N N 120.504 0.018 . 144 1057 20 SER H H 8.037 0.008 . 145 1057 20 SER HA H 4.348 0.005 . 146 1057 20 SER HB2 H 4.016 0.016 . 147 1057 20 SER HB3 H 3.977 0.004 . 148 1057 20 SER CA C 60.869 0.061 . 149 1057 20 SER CB C 63.494 0.01 . 150 1057 20 SER N N 113.902 0.05 . 151 1058 21 SER H H 7.604 0.008 . 152 1058 21 SER HA H 4.647 0.009 . 153 1058 21 SER HB2 H 4.043 0.006 . 154 1058 21 SER HB3 H 3.941 0.004 . 155 1058 21 SER CA C 58.469 0.05 . 156 1058 21 SER CB C 64.227 0.009 . 157 1058 21 SER N N 115.18 0.049 . 158 1059 22 THR H H 7.525 0.006 . 159 1059 22 THR HA H 4.304 0.009 . 160 1059 22 THR HB H 4.139 0.006 . 161 1059 22 THR HG1 H 6.763 0 . 162 1059 22 THR HG2 H 1.318 0.006 . 163 1059 22 THR CA C 63.173 0.052 . 164 1059 22 THR CB C 69.834 0.039 . 165 1059 22 THR CG2 C 21.247 0.094 . 166 1059 22 THR N N 119.747 0.058 . 167 1060 23 ASP H H 8.584 0.012 . 168 1060 23 ASP HA H 4.446 0.002 . 169 1060 23 ASP HB2 H 2.75 0.013 . 170 1060 23 ASP HB3 H 2.732 0.016 . 171 1060 23 ASP CA C 55.277 0.057 . 172 1060 23 ASP CB C 42.399 0.033 . 173 1060 23 ASP N N 126.147 0.089 . 174 1061 24 GLU H H 8.772 0.006 . 175 1061 24 GLU HA H 4.045 0 . 176 1061 24 GLU HB3 H 2.092 0.002 . 177 1061 24 GLU HG2 H 2.345 0.004 . 178 1061 24 GLU HG3 H 2.345 0.004 . 179 1061 24 GLU CA C 59.245 0 . 180 1061 24 GLU CB C 29.71 0 . 181 1061 24 GLU N N 125.416 0.034 . 182 1062 25 MET H H 8.598 0.003 . 183 1062 25 MET HA H 4.36 0.012 . 184 1062 25 MET HB2 H 2.205 0.003 . 185 1062 25 MET HB3 H 2.114 0.021 . 186 1062 25 MET HG2 H 2.723 0.006 . 187 1062 25 MET HG3 H 2.602 0.015 . 188 1062 25 MET CA C 57.986 0 . 189 1062 25 MET CB C 31.796 0.013 . 190 1062 25 MET CG C 32.49 0.021 . 191 1062 25 MET N N 119.282 0.037 . 192 1063 26 GLU H H 8.01 0.005 . 193 1063 26 GLU HA H 4.218 0 . 194 1063 26 GLU HB2 H 2.183 0 . 195 1063 26 GLU HB3 H 2.183 0 . 196 1063 26 GLU HG2 H 2.431 0 . 197 1063 26 GLU HG3 H 2.431 0 . 198 1063 26 GLU CA C 58.352 0 . 199 1063 26 GLU CB C 28.975 0 . 200 1063 26 GLU N N 120.663 0.048 . 201 1064 27 LEU H H 7.818 0.002 . 202 1064 27 LEU HA H 4.239 0 . 203 1064 27 LEU HB2 H 1.748 0 . 204 1064 27 LEU HB3 H 1.748 0 . 205 1064 27 LEU HG H 1.575 0 . 206 1064 27 LEU HD1 H 0.933 0 . 207 1064 27 LEU HD2 H 0.933 0 . 208 1064 27 LEU N N 119.108 0.023 . 209 1065 28 ALA H H 8.083 0.01 . 210 1065 28 ALA HA H 4.215 0.008 . 211 1065 28 ALA HB H 1.558 0.008 . 212 1065 28 ALA CA C 55.619 0.055 . 213 1065 28 ALA CB C 18.193 0.045 . 214 1065 28 ALA N N 121.892 0.047 . 215 1066 29 GLU H H 7.924 0.018 . 216 1066 29 GLU HA H 4.139 0 . 217 1066 29 GLU HB2 H 2.145 0 . 218 1066 29 GLU HB3 H 2.145 0 . 219 1066 29 GLU HG2 H 2.386 0 . 220 1066 29 GLU HG3 H 2.386 0 . 221 1066 29 GLU CA C 59.295 0.02 . 222 1066 29 GLU CB C 29.231 0.072 . 223 1066 29 GLU N N 117.204 0.066 . 224 1067 30 ILE H H 7.714 0.006 . 225 1067 30 ILE HA H 3.645 0.006 . 226 1067 30 ILE HB H 1.744 0.009 . 227 1067 30 ILE HG2 H 0.785 0.007 . 228 1067 30 ILE HD1 H 0.868 0.008 . 229 1067 30 ILE CA C 65.363 0.065 . 230 1067 30 ILE CB C 37.302 0.012 . 231 1067 30 ILE CG2 C 18.129 0.083 . 232 1067 30 ILE CD1 C 12.878 0.019 . 233 1067 30 ILE N N 123.422 0.045 . 234 1068 31 ASP H H 8.731 0.004 . 235 1068 31 ASP HA H 4.246 0.005 . 236 1068 31 ASP HB2 H 2.203 0.006 . 237 1068 31 ASP HB3 H 2.404 0.003 . 238 1068 31 ASP CA C 57.721 0 . 239 1068 31 ASP CB C 40.019 0.03 . 240 1068 31 ASP N N 120.98 0.057 . 241 1069 32 ARG H H 7.946 0.005 . 242 1069 32 ARG HA H 4.115 0.009 . 243 1069 32 ARG HB2 H 1.884 0.013 . 244 1069 32 ARG HB3 H 1.889 0.002 . 245 1069 32 ARG HG2 H 1.848 0.002 . 246 1069 32 ARG HG3 H 1.572 0.006 . 247 1069 32 ARG HD2 H 3.239 0.01 . 248 1069 32 ARG HD3 H 3.21 0.02 . 249 1069 32 ARG CA C 59.271 0.01 . 250 1069 32 ARG CB C 30.348 0.016 . 251 1069 32 ARG CG C 27.792 0.019 . 252 1069 32 ARG CD C 43.482 0.021 . 253 1069 32 ARG N N 118.763 0.037 . 254 1070 33 ALA H H 8.004 0.009 . 255 1070 33 ALA HA H 4.137 0.009 . 256 1070 33 ALA HB H 1.552 0.005 . 257 1070 33 ALA CA C 54.882 0.009 . 258 1070 33 ALA CB C 18.658 0.026 . 259 1070 33 ALA N N 124.333 0.052 . 260 1071 34 LEU H H 7.969 0.01 . 261 1071 34 LEU HA H 4.283 0.016 . 262 1071 34 LEU HB2 H 1.861 0.011 . 263 1071 34 LEU HB3 H 1.592 0.013 . 264 1071 34 LEU HG H 1.581 0 . 265 1071 34 LEU HD1 H 0.795 0.012 . 266 1071 34 LEU HD2 H 0.782 0.003 . 267 1071 34 LEU CA C 54.914 0.028 . 268 1071 34 LEU CB C 43.24 0.083 . 269 1071 34 LEU CD2 C 22.958 0.006 . 270 1071 34 LEU N N 115.909 0.102 . 271 1072 35 GLY H H 7.85 0.002 . 272 1072 35 GLY HA2 H 4.05 0 . 273 1072 35 GLY HA3 H 4.05 0 . 274 1072 35 GLY CA C 46.022 0.038 . 275 1072 35 GLY N N 108.341 0.041 . 276 1073 36 ILE H H 8.142 0.006 . 277 1073 36 ILE HA H 3.765 0.008 . 278 1073 36 ILE HB H 1.771 0.011 . 279 1073 36 ILE HG12 H 1.565 0.01 . 280 1073 36 ILE HG13 H 1.266 0.006 . 281 1073 36 ILE HG2 H 0.77 0.008 . 282 1073 36 ILE HD1 H 0.974 0.013 . 283 1073 36 ILE CA C 63.087 0.075 . 284 1073 36 ILE CB C 37.885 0.03 . 285 1073 36 ILE CG1 C 28.091 0.048 . 286 1073 36 ILE CG2 C 17.584 0.091 . 287 1073 36 ILE CD1 C 13.633 0.048 . 288 1073 36 ILE N N 119.331 0.04 . 289 1074 37 ASP H H 7.765 0 . 290 1074 37 ASP HA H 3.808 0.006 . 291 1074 37 ASP HB2 H 2.496 0.004 . 292 1074 37 ASP HB3 H 2.316 0.003 . 293 1074 37 ASP CA C 55.009 0.016 . 294 1074 37 ASP CB C 39.491 0.078 . 295 1074 37 ASP N N 119.153 0 . 296 1075 38 LYS H H 7.447 0.009 . 297 1075 38 LYS HA H 4.218 0 . 298 1075 38 LYS HB2 H 1.853 0.004 . 299 1075 38 LYS HB3 H 1.683 0.004 . 300 1075 38 LYS HG2 H 1.374 0.011 . 301 1075 38 LYS HG3 H 1.308 0.016 . 302 1075 38 LYS HD2 H 1.606 0.011 . 303 1075 38 LYS HE2 H 2.957 0.003 . 304 1075 38 LYS HE3 H 2.957 0.003 . 305 1075 38 LYS CA C 56.54 0 . 306 1075 38 LYS CB C 32.491 0.013 . 307 1075 38 LYS CG C 24.736 0.032 . 308 1075 38 LYS CE C 42.182 0.018 . 309 1075 38 LYS N N 119.534 0.05 . 310 1076 39 LEU H H 7.741 0.007 . 311 1076 39 LEU HA H 4.211 0.007 . 312 1076 39 LEU HB2 H 1.71 0.021 . 313 1076 39 LEU HB3 H 1.547 0.003 . 314 1076 39 LEU HG H 1.562 0 . 315 1076 39 LEU HD1 H 0.861 0.021 . 316 1076 39 LEU HD2 H 0.869 0.02 . 317 1076 39 LEU CA C 56.36 0.051 . 318 1076 39 LEU CB C 42.195 0.024 . 319 1076 39 LEU N N 121.542 0.049 . 320 1077 40 VAL H H 7.846 0.005 . 321 1077 40 VAL HA H 4.039 0.007 . 322 1077 40 VAL HB H 2.07 0.005 . 323 1077 40 VAL HG1 H 0.882 0.008 . 324 1077 40 VAL HG2 H 0.891 0.003 . 325 1077 40 VAL CA C 62.857 0.028 . 326 1077 40 VAL CB C 32.475 0.018 . 327 1077 40 VAL CG1 C 20.483 0.015 . 328 1077 40 VAL CG2 C 21.288 0.042 . 329 1077 40 VAL N N 117.977 0.063 . 330 1078 41 SER H H 8.07 0.007 . 331 1078 41 SER HA H 4.399 0.022 . 332 1078 41 SER HB2 H 3.906 0.012 . 333 1078 41 SER HB3 H 3.877 0.002 . 334 1078 41 SER HG H 4.785 0 . 335 1078 41 SER CA C 58.883 0.008 . 336 1078 41 SER CB C 63.858 0.095 . 337 1078 41 SER N N 118.036 0.054 . 338 1079 42 GLN H H 8.266 0.006 . 339 1079 42 GLN HA H 4.395 0 . 340 1079 42 GLN HB2 H 2.012 0 . 341 1079 42 GLN HB3 H 2.012 0 . 342 1079 42 GLN HG2 H 2.368 0 . 343 1079 42 GLN HG3 H 2.368 0 . 344 1079 42 GLN CA C 56.05 0 . 345 1079 42 GLN CB C 29.177 0 . 346 1079 42 GLN N N 122.265 0.046 . 347 1080 43 GLN H H 8.344 0.004 . 348 1080 43 GLN HA H 4.354 0 . 349 1080 43 GLN HB2 H 2.011 0 . 350 1080 43 GLN HB3 H 2.011 0 . 351 1080 43 GLN CA C 56.188 0 . 352 1080 43 GLN CB C 29.233 0 . 353 1080 43 GLN N N 121.497 0.061 . 354 1081 44 GLY H H 8.43 0.004 . 355 1081 44 GLY HA2 H 3.965 0.007 . 356 1081 44 GLY HA3 H 3.965 0.007 . 357 1081 44 GLY CA C 45.359 0 . 358 1081 44 GLY N N 111.04 0.021 . 359 1082 45 GLY H H 7.974 0.004 . 360 1082 45 GLY HA2 H 3.765 0.011 . 361 1082 45 GLY HA3 H 3.765 0.011 . 362 1082 45 GLY CA C 45.98 0.048 . 363 1082 45 GLY N N 115.697 0.054 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '2D 1H-13C HSQC' '3D 1H-1H NOESY' '2D 1H-1H TOCSY' '2J HNHA' '3D HNCO' 'filtered NOESY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 2060 1 GLY HA2 H 3.861 0.004 . 2 2060 1 GLY HA3 H 3.861 0.004 . 3 2060 1 GLY CA C 43.797 0.023 . 4 2061 2 SER HA H 4.585 0.006 . 5 2061 2 SER HB2 H 3.855 0.002 . 6 2061 2 SER HB3 H 3.855 0.002 . 7 2061 2 SER CA C 58.387 0.026 . 8 2061 2 SER CB C 64.249 0.037 . 9 2062 3 ILE H H 8.522 0.004 . 10 2062 3 ILE HA H 4.348 0.007 . 11 2062 3 ILE HB H 1.793 0.006 . 12 2062 3 ILE HG12 H 1.623 0.016 . 13 2062 3 ILE HG13 H 1.625 0.007 . 14 2062 3 ILE HG2 H 0.887 0.003 . 15 2062 3 ILE HD1 H 0.82 0.001 . 16 2062 3 ILE CA C 58.944 0.034 . 17 2062 3 ILE CB C 39.514 0.027 . 18 2062 3 ILE CG2 C 17.855 0.051 . 19 2062 3 ILE CD1 C 13.657 0.006 . 20 2062 3 ILE N N 124.375 0.054 . 21 2063 4 PRO HA H 4.351 0.007 . 22 2063 4 PRO HB2 H 2.089 0.007 . 23 2063 4 PRO HB3 H 2.089 0.007 . 24 2063 4 PRO HD2 H 3.535 0.005 . 25 2063 4 PRO HD3 H 4.047 0.005 . 26 2063 4 PRO CD C 51.248 0.043 . 27 2064 5 PRO HA H 4.242 0.004 . 28 2064 5 PRO HB2 H 2.304 0.012 . 29 2064 5 PRO HB3 H 1.978 0.015 . 30 2064 5 PRO HG2 H 2.122 0 . 31 2064 5 PRO HG3 H 2.029 0.014 . 32 2064 5 PRO HD2 H 3.821 0.002 . 33 2064 5 PRO HD3 H 4.008 0.002 . 34 2064 5 PRO CA C 64.74 0.067 . 35 2064 5 PRO CB C 31.941 0.06 . 36 2064 5 PRO CG C 27.764 0.001 . 37 2064 5 PRO CD C 50.914 0.004 . 38 2065 6 ASN H H 8.631 0.012 . 39 2065 6 ASN HA H 4.481 0.008 . 40 2065 6 ASN HB2 H 2.833 0.003 . 41 2065 6 ASN HB3 H 2.833 0.003 . 42 2065 6 ASN HD21 H 6.942 0.005 . 43 2065 6 ASN HD22 H 7.722 0.005 . 44 2065 6 ASN CA C 55.176 0.016 . 45 2065 6 ASN CB C 37.791 0.104 . 46 2065 6 ASN N N 115.961 0.025 . 47 2065 6 ASN ND2 N 113.544 0.024 . 48 2066 7 ALA H H 7.657 0.01 . 49 2066 7 ALA HA H 4.241 0.006 . 50 2066 7 ALA HB H 1.386 0.003 . 51 2066 7 ALA CA C 54.912 0.057 . 52 2066 7 ALA CB C 18.652 0.023 . 53 2066 7 ALA N N 123.058 0.028 . 54 2067 8 LEU H H 7.565 0.004 . 55 2067 8 LEU HA H 3.979 0 . 56 2067 8 LEU HB2 H 1.77 0 . 57 2067 8 LEU HB3 H 1.621 0 . 58 2067 8 LEU HG H 1.621 0 . 59 2067 8 LEU CB C 41.705 0 . 60 2067 8 LEU N N 117.977 0.026 . 61 2068 9 GLN H H 8.261 0.004 . 62 2068 9 GLN HA H 4.008 0.011 . 63 2068 9 GLN HB2 H 2.115 0 . 64 2068 9 GLN HB3 H 2.115 0 . 65 2068 9 GLN HG2 H 2.432 0 . 66 2068 9 GLN HG3 H 2.432 0 . 67 2068 9 GLN CA C 59.353 0.065 . 68 2068 9 GLN CB C 28.098 0.082 . 69 2068 9 GLN N N 117.551 0.031 . 70 2069 10 ASP H H 8.29 0.009 . 71 2069 10 ASP HA H 4.437 0.008 . 72 2069 10 ASP HB2 H 2.839 0.003 . 73 2069 10 ASP HB3 H 2.59 0.004 . 74 2069 10 ASP CA C 57.24 0.048 . 75 2069 10 ASP CB C 40.092 0.036 . 76 2069 10 ASP N N 120.469 0.027 . 77 2070 11 LEU H H 8.517 0.007 . 78 2070 11 LEU HA H 3.989 0.001 . 79 2070 11 LEU HB2 H 2.213 0.001 . 80 2070 11 LEU HB3 H 1.65 0.009 . 81 2070 11 LEU HG H 1.648 0 . 82 2070 11 LEU HD1 H 0.896 0.018 . 83 2070 11 LEU HD2 H 0.879 0 . 84 2070 11 LEU CB C 41.497 0 . 85 2070 11 LEU N N 123.862 0.019 . 86 2071 12 LEU H H 8.417 0.007 . 87 2071 12 LEU HA H 3.892 0.018 . 88 2071 12 LEU HB2 H 1.893 0.012 . 89 2071 12 LEU HB3 H 1.472 0.005 . 90 2071 12 LEU HG H 1.824 0.002 . 91 2071 12 LEU HD1 H 0.869 0.013 . 92 2071 12 LEU HD2 H 0.869 0.013 . 93 2071 12 LEU CA C 58.715 0 . 94 2071 12 LEU CB C 41.513 0.035 . 95 2071 12 LEU CG C 27.192 0.003 . 96 2071 12 LEU N N 119.077 0.043 . 97 2072 13 ARG H H 8.057 0.009 . 98 2072 13 ARG HA H 3.95 0.007 . 99 2072 13 ARG HB2 H 1.924 0.005 . 100 2072 13 ARG HB3 H 1.924 0.005 . 101 2072 13 ARG HG2 H 1.657 0 . 102 2072 13 ARG HG3 H 1.657 0 . 103 2072 13 ARG CA C 59.418 0.041 . 104 2072 13 ARG CB C 30.163 0 . 105 2072 13 ARG N N 116.957 0.012 . 106 2073 14 THR H H 8.089 0.005 . 107 2073 14 THR HA H 3.936 0.006 . 108 2073 14 THR HB H 4.155 0.008 . 109 2073 14 THR HG2 H 1.248 0.005 . 110 2073 14 THR CA C 66.928 0.048 . 111 2073 14 THR CB C 68.623 0.074 . 112 2073 14 THR CG2 C 23.43 0.001 . 113 2073 14 THR N N 116.173 0.052 . 114 2074 15 LEU H H 8.611 0.004 . 115 2074 15 LEU HA H 3.986 0.008 . 116 2074 15 LEU HB2 H 1.944 0.014 . 117 2074 15 LEU HB3 H 1.526 0.009 . 118 2074 15 LEU HD1 H 0.875 0.014 . 119 2074 15 LEU HD2 H 0.889 0.002 . 120 2074 15 LEU CA C 57.498 0.078 . 121 2074 15 LEU CB C 42.667 0.057 . 122 2074 15 LEU CD1 C 23.458 0 . 123 2074 15 LEU N N 122.59 0.034 . 124 2075 16 ARG H H 7.47 0.01 . 125 2075 16 ARG HA H 4.316 0.003 . 126 2075 16 ARG HB2 H 1.794 0.055 . 127 2075 16 ARG HB3 H 2.027 0.013 . 128 2075 16 ARG HG2 H 1.662 0 . 129 2075 16 ARG HG3 H 1.662 0 . 130 2075 16 ARG HD2 H 3.137 0 . 131 2075 16 ARG HD3 H 3.137 0 . 132 2075 16 ARG CA C 56.706 0.03 . 133 2075 16 ARG CB C 30.608 0.057 . 134 2075 16 ARG N N 116.068 0.12 . 135 2076 17 SER H H 8.386 0.004 . 136 2076 17 SER HA H 4.23 0.023 . 137 2076 17 SER HB2 H 3.903 0.019 . 138 2076 17 SER HB3 H 3.776 0.004 . 139 2076 17 SER CA C 59.246 0.029 . 140 2076 17 SER CB C 63.406 0.005 . 141 2076 17 SER N N 117.041 0.024 . 142 2077 18 PRO HA H 4.303 0.002 . 143 2077 18 PRO HB2 H 2.347 0 . 144 2077 18 PRO HB3 H 2.036 0 . 145 2077 18 PRO HG2 H 1.813 0 . 146 2077 18 PRO HG3 H 1.813 0 . 147 2077 18 PRO HD2 H 3.892 0 . 148 2077 18 PRO HD3 H 3.892 0 . 149 2077 18 PRO CA C 63.33 0 . 150 2077 18 PRO CB C 30.736 0 . 151 2078 19 SER H H 7.459 0.003 . 152 2078 19 SER HA H 4.774 0.013 . 153 2078 19 SER HB2 H 4.112 0.016 . 154 2078 19 SER HB3 H 4.014 0.004 . 155 2078 19 SER CA C 57.889 0 . 156 2078 19 SER CB C 62.936 0.011 . 157 2078 19 SER N N 118.006 0.108 . 158 2079 20 SER H H 7.881 0.002 . 159 2079 20 SER HA H 4.879 0.007 . 160 2079 20 SER HB2 H 4.22 0.008 . 161 2079 20 SER HB3 H 4.14 0.005 . 162 2079 20 SER CA C 57.241 0.051 . 163 2079 20 SER CB C 63.286 0.007 . 164 2079 20 SER N N 119.868 0.044 . 165 2080 21 PRO HA H 4.379 0.017 . 166 2080 21 PRO HB2 H 2.031 0 . 167 2080 21 PRO HB3 H 2.031 0 . 168 2080 21 PRO HG2 H 1.996 0 . 169 2080 21 PRO HG3 H 1.996 0 . 170 2080 21 PRO CA C 65.729 0.047 . 171 2080 21 PRO CB C 31.629 0 . 172 2081 22 GLN H H 8.205 0.004 . 173 2081 22 GLN HA H 4.081 0.008 . 174 2081 22 GLN HB2 H 2.073 0.022 . 175 2081 22 GLN HB3 H 2.011 0.002 . 176 2081 22 GLN HG2 H 2.468 0.001 . 177 2081 22 GLN HG3 H 2.396 0.005 . 178 2081 22 GLN CA C 59.253 0.1 . 179 2081 22 GLN CB C 28.044 0.009 . 180 2081 22 GLN CG C 34.344 0 . 181 2081 22 GLN N N 116.775 0.026 . 182 2082 23 GLN H H 8.385 0.007 . 183 2082 23 GLN HA H 3.685 0.005 . 184 2082 23 GLN HB2 H 1.925 0.005 . 185 2082 23 GLN HG2 H 2.617 0.003 . 186 2082 23 GLN HG3 H 2.243 0.011 . 187 2082 23 GLN CA C 59.623 0.055 . 188 2082 23 GLN CB C 28.312 0.038 . 189 2082 23 GLN CG C 34.586 0.044 . 190 2082 23 GLN N N 119.398 0.02 . 191 2083 24 GLN H H 8.069 0.004 . 192 2083 24 GLN HA H 4.011 0.008 . 193 2083 24 GLN HB2 H 2.037 0 . 194 2083 24 GLN HB3 H 2.037 0 . 195 2083 24 GLN HG2 H 2.531 0 . 196 2083 24 GLN HG3 H 2.531 0 . 197 2083 24 GLN CA C 59.384 0.013 . 198 2083 24 GLN CB C 27.361 0 . 199 2083 24 GLN N N 124.677 0.04 . 200 2084 25 GLN H H 7.869 0.003 . 201 2084 25 GLN HA H 3.915 0 . 202 2084 25 GLN HB2 H 2.159 0 . 203 2084 25 GLN HB3 H 2.159 0 . 204 2084 25 GLN HG2 H 2.418 0 . 205 2084 25 GLN HG3 H 2.418 0 . 206 2084 25 GLN CA C 58.605 0 . 207 2084 25 GLN CB C 28.26 0 . 208 2084 25 GLN N N 117.205 0.009 . 209 2085 26 GLN H H 7.972 0.005 . 210 2085 26 GLN HA H 4.131 0.009 . 211 2085 26 GLN HB2 H 2.285 0.014 . 212 2085 26 GLN CA C 59.141 0.036 . 213 2085 26 GLN CB C 28.208 0.045 . 214 2085 26 GLN N N 119.743 0.004 . 215 2086 27 VAL H H 8.098 0.009 . 216 2086 27 VAL HA H 3.283 0.004 . 217 2086 27 VAL HB H 2.245 0.004 . 218 2086 27 VAL HG1 H 0.645 0.009 . 219 2086 27 VAL HG2 H 0.97 0.004 . 220 2086 27 VAL CA C 67.603 0.051 . 221 2086 27 VAL CB C 31.473 0.038 . 222 2086 27 VAL CG1 C 21.159 0.024 . 223 2086 27 VAL N N 119.761 0.047 . 224 2087 28 LEU H H 7.932 0.006 . 225 2087 28 LEU HA H 3.716 0.006 . 226 2087 28 LEU HB2 H 1.823 0.005 . 227 2087 28 LEU HB3 H 1.423 0.016 . 228 2087 28 LEU HG H 1.705 0.003 . 229 2087 28 LEU HD1 H 0.813 0.004 . 230 2087 28 LEU CA C 58.457 0.079 . 231 2087 28 LEU CB C 41.441 0.016 . 232 2087 28 LEU CG C 27.28 0 . 233 2087 28 LEU CD1 C 24.547 0.033 . 234 2087 28 LEU N N 117.991 0.062 . 235 2088 29 ASN H H 8.419 0.005 . 236 2088 29 ASN HA H 4.364 0.008 . 237 2088 29 ASN HB2 H 2.912 0.013 . 238 2088 29 ASN HB3 H 2.811 0.007 . 239 2088 29 ASN HD21 H 7.537 0.004 . 240 2088 29 ASN CA C 56.116 0.009 . 241 2088 29 ASN CB C 38.079 0.002 . 242 2088 29 ASN N N 117.128 0.017 . 243 2089 30 ILE H H 8.098 0.015 . 244 2089 30 ILE HA H 3.661 0.008 . 245 2089 30 ILE HB H 1.851 0.018 . 246 2089 30 ILE HG12 H 1.026 0.009 . 247 2089 30 ILE HG13 H 1.026 0.009 . 248 2089 30 ILE HG2 H 0.856 0.006 . 249 2089 30 ILE HD1 H 0.726 0.006 . 250 2089 30 ILE CA C 65.48 0.096 . 251 2089 30 ILE CB C 38.357 0.05 . 252 2089 30 ILE CG1 C 28.923 0.042 . 253 2089 30 ILE CG2 C 18.166 0.072 . 254 2089 30 ILE CD1 C 14.371 0.039 . 255 2089 30 ILE N N 122.168 0.012 . 256 2090 31 LEU H H 8.158 0.01 . 257 2090 31 LEU HA H 3.86 0.008 . 258 2090 31 LEU HB2 H 1.23 0.007 . 259 2090 31 LEU HB3 H 1.823 0.014 . 260 2090 31 LEU HG H 1.728 0.013 . 261 2090 31 LEU HD1 H 0.489 0.003 . 262 2090 31 LEU HD2 H 0.027 0.005 . 263 2090 31 LEU CA C 58.545 0.031 . 264 2090 31 LEU CB C 41.456 0.018 . 265 2090 31 LEU CG C 25.63 0 . 266 2090 31 LEU CD2 C 25.875 0.027 . 267 2090 31 LEU N N 119.263 0.044 . 268 2091 32 LYS H H 8.596 0.006 . 269 2091 32 LYS HA H 3.911 0.006 . 270 2091 32 LYS HB2 H 1.854 0.011 . 271 2091 32 LYS HB3 H 1.853 0.01 . 272 2091 32 LYS HG2 H 1.376 0.005 . 273 2091 32 LYS HG3 H 1.6 0.008 . 274 2091 32 LYS HE2 H 2.855 0 . 275 2091 32 LYS CA C 59.2 0.03 . 276 2091 32 LYS CB C 32.347 0.064 . 277 2091 32 LYS CG C 26.23 0.001 . 278 2091 32 LYS N N 115.645 0.051 . 279 2092 33 SER H H 7.548 0.005 . 280 2092 33 SER HA H 4.477 0.007 . 281 2092 33 SER HB2 H 3.995 0.007 . 282 2092 33 SER HB3 H 3.995 0.007 . 283 2092 33 SER CA C 59.52 0.017 . 284 2092 33 SER CB C 64.419 0.036 . 285 2092 33 SER N N 111.675 0.029 . 286 2093 34 ASN H H 7.289 0.007 . 287 2093 34 ASN HA H 5.4 0.004 . 288 2093 34 ASN HB2 H 2.808 0.006 . 289 2093 34 ASN HB3 H 2.481 0.005 . 290 2093 34 ASN CA C 51.495 0.04 . 291 2093 34 ASN CB C 41.583 0.053 . 292 2093 34 ASN N N 118.086 0.075 . 293 2094 35 PRO HA H 4.416 0.008 . 294 2094 35 PRO HB2 H 2.187 0.003 . 295 2094 35 PRO HB3 H 2.187 0.003 . 296 2094 35 PRO HG2 H 2.06 0.022 . 297 2094 35 PRO HG3 H 2.06 0.022 . 298 2094 35 PRO HD2 H 3.934 0.003 . 299 2094 35 PRO HD3 H 3.678 0.002 . 300 2094 35 PRO CA C 65.727 0.059 . 301 2094 35 PRO CD C 51.196 0.008 . 302 2095 36 GLN H H 8.914 0.017 . 303 2095 36 GLN CA C 59.235 0.001 . 304 2095 36 GLN CB C 28.383 0.024 . 305 2095 36 GLN N N 118.185 0.057 . 306 2096 37 LEU H H 7.906 0.004 . 307 2096 37 LEU HA H 4.216 0.003 . 308 2096 37 LEU HB2 H 1.914 0.009 . 309 2096 37 LEU HB3 H 1.898 0.023 . 310 2096 37 LEU HG H 1.621 0.012 . 311 2096 37 LEU HD1 H 0.804 0.002 . 312 2096 37 LEU HD2 H 0.868 0.009 . 313 2096 37 LEU CA C 57.061 0.063 . 314 2096 37 LEU CB C 41.53 0 . 315 2096 37 LEU N N 121.671 0.026 . 316 2097 38 MET H H 7.984 0.003 . 317 2097 38 MET HA H 3.906 0.011 . 318 2097 38 MET HB2 H 1.635 0.005 . 319 2097 38 MET HB3 H 1.861 0 . 320 2097 38 MET HE H 1.972 0.003 . 321 2097 38 MET CA C 55.879 0.03 . 322 2097 38 MET CB C 28.577 0.095 . 323 2097 38 MET CE C 17.876 0.006 . 324 2097 38 MET N N 117.014 0.02 . 325 2098 39 ALA H H 8.526 0.006 . 326 2098 39 ALA HA H 4.031 0.008 . 327 2098 39 ALA HB H 1.434 0.006 . 328 2098 39 ALA CA C 54.831 0.106 . 329 2098 39 ALA CB C 18.259 0.025 . 330 2098 39 ALA N N 120.04 0.029 . 331 2099 40 ALA H H 7.52 0.018 . 332 2099 40 ALA HA H 4.155 0.007 . 333 2099 40 ALA HB H 1.516 0.006 . 334 2099 40 ALA CA C 55.08 0.044 . 335 2099 40 ALA CB C 18.23 0.036 . 336 2099 40 ALA N N 120.878 0.017 . 337 2100 41 PHE H H 8.566 0.008 . 338 2100 41 PHE HA H 3.877 0.005 . 339 2100 41 PHE HB2 H 3.398 0.004 . 340 2100 41 PHE HB3 H 2.905 0.004 . 341 2100 41 PHE HD1 H 6.94 0.002 . 342 2100 41 PHE HD2 H 6.94 0.002 . 343 2100 41 PHE CA C 62.125 0.088 . 344 2100 41 PHE CB C 40.728 0.036 . 345 2100 41 PHE N N 120.186 0.029 . 346 2101 42 ILE H H 8.695 0.007 . 347 2101 42 ILE HA H 3.49 0.015 . 348 2101 42 ILE HB H 1.914 0.015 . 349 2101 42 ILE HG12 H 1.133 0.007 . 350 2101 42 ILE HG13 H 1.133 0.007 . 351 2101 42 ILE HG2 H 0.92 0.006 . 352 2101 42 ILE HD1 H 0.948 0.002 . 353 2101 42 ILE CA C 66.14 0.101 . 354 2101 42 ILE CB C 38.16 0.034 . 355 2101 42 ILE CG1 C 29.923 0.048 . 356 2101 42 ILE CG2 C 17.13 0.036 . 357 2101 42 ILE CD1 C 13.9 0.001 . 358 2101 42 ILE N N 117.929 0.039 . 359 2102 43 LYS H H 7.78 0.004 . 360 2102 43 LYS HA H 3.966 0.006 . 361 2102 43 LYS HB2 H 1.917 0.006 . 362 2102 43 LYS HB3 H 1.917 0.006 . 363 2102 43 LYS HG2 H 1.515 0.005 . 364 2102 43 LYS HG3 H 1.39 0.003 . 365 2102 43 LYS HD2 H 1.687 0.006 . 366 2102 43 LYS HD3 H 1.686 0.008 . 367 2102 43 LYS HE2 H 2.972 0.001 . 368 2102 43 LYS CA C 59.618 0.005 . 369 2102 43 LYS CB C 32.444 0.011 . 370 2102 43 LYS CG C 25.004 0.009 . 371 2102 43 LYS N N 118.286 0.019 . 372 2103 44 GLN H H 7.602 0.008 . 373 2103 44 GLN HA H 3.999 0 . 374 2103 44 GLN HB2 H 2.086 0 . 375 2103 44 GLN HB3 H 1.881 0 . 376 2103 44 GLN HG2 H 2.36 0 . 377 2103 44 GLN HG3 H 2.36 0 . 378 2103 44 GLN CB C 28.036 0 . 379 2103 44 GLN N N 117.333 0.029 . 380 2104 45 ARG H H 8.26 0.007 . 381 2104 45 ARG HA H 4.077 0.004 . 382 2104 45 ARG HD2 H 3.417 0 . 383 2104 45 ARG HD3 H 2.913 0 . 384 2104 45 ARG CA C 59.656 0.025 . 385 2104 45 ARG CB C 31.608 0 . 386 2104 45 ARG N N 119.083 0.097 . 387 2105 46 ALA H H 8.048 0.006 . 388 2105 46 ALA HA H 4.104 0.01 . 389 2105 46 ALA HB H 1.502 0.003 . 390 2105 46 ALA CA C 55.317 0.032 . 391 2105 46 ALA CB C 17.964 0.03 . 392 2105 46 ALA N N 118.834 0.026 . 393 2106 47 ALA H H 7.365 0.011 . 394 2106 47 ALA HA H 4.152 0.008 . 395 2106 47 ALA HB H 1.433 0.007 . 396 2106 47 ALA CA C 54.041 0.05 . 397 2106 47 ALA CB C 18.476 0.012 . 398 2106 47 ALA N N 118.369 0.021 . 399 2107 48 LYS H H 7.608 0.006 . 400 2107 48 LYS HA H 4.084 0.007 . 401 2107 48 LYS HB2 H 1.659 0.017 . 402 2107 48 LYS HB3 H 1.554 0.013 . 403 2107 48 LYS HG2 H 1.204 0.006 . 404 2107 48 LYS HG3 H 1.204 0.006 . 405 2107 48 LYS HD2 H 1.504 0.008 . 406 2107 48 LYS HD3 H 1.501 0.007 . 407 2107 48 LYS HE2 H 2.894 0.013 . 408 2107 48 LYS HE3 H 2.884 0.014 . 409 2107 48 LYS CA C 56.499 0.043 . 410 2107 48 LYS CB C 31.564 0.029 . 411 2107 48 LYS CG C 24.216 0.027 . 412 2107 48 LYS CD C 28.371 0.053 . 413 2107 48 LYS CE C 42.135 0.007 . 414 2107 48 LYS N N 116.071 0.022 . 415 2108 49 TYR H H 7.583 0.011 . 416 2108 49 TYR HA H 4.534 0.004 . 417 2108 49 TYR HB2 H 3.26 0.004 . 418 2108 49 TYR HB3 H 2.73 0.004 . 419 2108 49 TYR CA C 58.138 0.021 . 420 2108 49 TYR CB C 39.172 0.038 . 421 2108 49 TYR N N 118.511 0.066 . 422 2109 50 GLN H H 7.404 0.006 . 423 2109 50 GLN HA H 4.157 0.004 . 424 2109 50 GLN HB2 H 1.924 0.002 . 425 2109 50 GLN HB3 H 2.115 0.005 . 426 2109 50 GLN HG2 H 2.335 0.004 . 427 2109 50 GLN HG3 H 2.335 0.004 . 428 2109 50 GLN CA C 57.384 0.053 . 429 2109 50 GLN CB C 30.368 0.068 . 430 2109 50 GLN CG C 34.269 0.042 . 431 2109 50 GLN N N 124.784 0.041 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-1H NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 H H 3 N/C N stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 34188 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 3 >> _Spectral_peak_list.Experiment_name '3D 1H-1H NOESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >># FORMAT xeasy3D >># INAME 1 C >># INAME 2 H >># INAME 3 HC >># SPECTRUM C13NOESY C H HC >> 1 63.206 1.313 4.301 1 U 5.867E+07 0.000E+00 a 0 CA.A22 QG2.A22 HA.A22 >> 2 63.206 4.306 4.297 1 U 4.467E+08 0.000E+00 a 0 CA.A22 HA.A22 HA.A22 >> 3 63.206 8.586 4.297 1 U 1.162E+08 0.000E+00 a 0 CA.A22 H.A23 HA.A22 >> 4 63.206 7.517 4.306 1 U 2.880E+07 0.000E+00 a 0 CA.A22 H.A22 HA.A22 >> 5 63.206 2.740 4.306 1 U 1.432E+07 0.000E+00 a 0 CA.A22 - HA.A22 >> 6 69.795 0.925 4.145 1 U 4.045E+07 0.000E+00 a 0 - - - >> 7 69.795 1.307 4.140 1 U 6.020E+07 0.000E+00 a 0 - - - >> 8 69.795 4.137 4.140 1 U 2.587E+08 0.000E+00 a 0 CB.A22 HB.A22 HB.A22 >> 9 69.795 7.540 4.149 1 U 3.685E+07 0.000E+00 a 0 CB.A22 H.A22 HB.A22 >> 10 69.795 8.540 4.135 1 U 1.755E+07 0.000E+00 a 0 CB.A22 H.A23 HB.A22 >> 11 54.883 4.132 4.133 1 U 8.621E+08 0.000E+00 a 0 CA.A33 HA.A33 HA.A33 >> 12 54.883 7.994 4.135 1 U 6.882E+07 0.000E+00 a 0 CA.A33 H.A33 HA.A33 >> 13 54.883 1.547 4.133 1 U 1.718E+08 0.000E+00 a 0 CA.A33 QB.A33 HA.A33 >> 14 54.883 0.795 4.133 1 U 1.439E+07 0.000E+00 a 0 CA.A33 QD1.A34 HA.A33 >> 15 18.640 1.550 1.553 1 U 5.354E+09 0.000E+00 a 0 CB.A33 QB.A33 QB.A33 >> 16 18.640 0.811 1.549 1 U 1.583E+08 0.000E+00 a 0 CB.A33 - QB.A33 >> 17 18.640 3.644 1.549 1 U 5.450E+07 0.000E+00 a 0 CB.A33 HA.A30 QB.A33 >> 18 18.640 4.159 1.555 1 U 3.153E+08 0.000E+00 a 0 CB.A33 HA.A33 QB.A33 >> 19 18.640 4.327 1.558 1 U 1.242E+08 0.000E+00 a 0 CB.A33 HA.A34 QB.A33 >> 20 18.640 8.008 1.553 1 U 3.620E+08 0.000E+00 a 0 CB.A33 H.A33 QB.A33 >> 21 18.640 7.916 1.486 1 U 2.288E+08 0.000E+00 a 0 - - - >> 22 42.460 0.888 1.790 1 U 9.053E+07 0.000E+00 a 0 CB.A18 QQD.A18 HB3.A18 >> 23 42.460 1.785 1.790 1 U 3.807E+08 0.000E+00 a 0 CB.A18 HB3.A18 HB3.A18 >> 24 42.460 4.183 1.790 1 U 5.281E+07 0.000E+00 a 0 CB.A18 HA.A18 HB3.A18 >> 25 42.460 3.998 1.790 1 U 3.395E+07 0.000E+00 a 0 CB.A18 HB2.A17 HB3.A18 >> 25 42.460 3.998 1.790 1 U 3.395E+07 0.000E+00 a 0 CB.A18 - HB3.A18 >> 26 42.460 8.140 1.793 1 U 5.441E+07 0.000E+00 a 0 CB.A18 H.A18 HB3.A18 >> 27 42.460 8.732 1.793 1 U 3.170E+07 0.000E+00 a 0 CB.A18 H.A19 HB3.A18 >> 28 42.460 8.144 1.724 1 U 4.157E+07 0.000E+00 a 0 CB.A18 H.A18 HB2.A18 >> 29 42.460 8.738 1.726 1 U 2.382E+07 0.000E+00 a 0 CB.A18 H.A19 HB2.A18 >> 30 42.460 4.186 1.728 1 U 5.592E+07 0.000E+00 a 0 CB.A18 HA.A18 HB2.A18 >> 31 42.460 3.993 1.721 1 U 2.006E+07 0.000E+00 a 0 CB.A18 HB2.A17 HB2.A18 >> 31 42.460 3.993 1.721 1 U 2.006E+07 0.000E+00 a 0 CB.A18 - HB2.A18 >> 32 42.460 1.728 1.724 1 U 5.809E+08 0.000E+00 a 0 CB.A18 HB2.A18 HB2.A18 >> 33 42.460 0.881 1.733 1 U 9.273E+07 0.000E+00 a 0 CB.A18 QQD.A18 HB2.A18 >> 34 65.400 0.801 3.646 1 U 7.504E+07 0.000E+00 a 0 CA.A30 QG2.A30 HA.A30 >> 35 65.400 1.063 3.641 1 U 3.282E+07 0.000E+00 a 0 - - - >> 36 65.400 2.197 3.646 1 U 2.143E+07 0.000E+00 a 0 CA.A30 HB2.A31 HA.A30 >> 37 65.400 1.750 3.646 1 U 2.241E+07 0.000E+00 a 0 CA.A30 HB.A30 HA.A30 >> 38 65.400 1.547 3.643 1 U 2.982E+07 0.000E+00 a 0 CA.A30 QB.A33 HA.A30 >> 39 65.400 3.641 3.639 1 U 2.099E+09 0.000E+00 a 0 CA.A30 HA.A30 HA.A30 >> 40 65.400 7.690 3.643 1 U 3.361E+07 0.000E+00 a 0 CA.A30 H.A30 HA.A30 >> 41 65.400 7.976 3.639 1 U 3.080E+07 0.000E+00 a 0 CA.A30 H.A33 HA.A30 >> 42 65.400 3.540 3.540 1 U 2.506E+09 0.000E+00 a 0 - - - >> 43 56.338 7.422 4.210 1 U 4.150E+07 0.000E+00 a 0 CA.A39 H.A38 HA.A39 >> 44 56.338 7.740 4.212 1 U 8.573E+07 0.000E+00 a 0 CA.A39 H.A39 HA.A39 >> 45 56.338 7.846 4.210 1 U 9.188E+07 0.000E+00 a 0 CA.A39 H.A40 HA.A39 >> 46 56.338 8.065 4.210 1 U 5.438E+07 0.000E+00 a 0 CA.A39 H.A41 HA.A39 >> 47 56.338 4.193 4.210 1 U 1.871E+09 0.000E+00 a 0 CA.A39 HA.A39 HA.A39 >> 48 56.338 2.993 4.214 1 U 3.936E+07 0.000E+00 a 0 CA.A39 - HA.A39 >> 49 56.338 1.548 4.212 1 U 2.144E+08 0.000E+00 a 0 CA.A39 HB3.A39 HA.A39 >> 50 56.338 1.839 4.210 1 U 6.122E+07 0.000E+00 a 0 - - - >> 51 56.338 0.840 4.210 1 U 7.584E+07 0.000E+00 a 0 CA.A39 - HA.A39 >> 52 56.338 1.319 4.212 1 U 3.056E+07 0.000E+00 a 0 CA.A39 - HA.A39 >> 53 56.338 1.730 4.212 1 U 9.902E+07 0.000E+00 a 0 CA.A39 HB2.A39 HA.A39 >> 54 42.200 1.546 1.724 1 U 2.228E+08 0.000E+00 a 0 CB.A39 HB3.A39 HB2.A39 >> 55 42.200 1.548 1.552 1 U 4.172E+08 0.000E+00 a 0 CB.A39 HB3.A39 HB3.A39 >> 56 42.200 1.725 1.552 1 U 2.525E+08 0.000E+00 a 0 CB.A39 HB2.A39 HB3.A39 >> 57 42.200 0.884 1.545 1 U 8.204E+07 0.000E+00 a 0 CB.A39 - HB3.A39 >> 58 42.200 4.210 1.547 1 U 5.020E+07 0.000E+00 a 0 CB.A39 HA.A39 HB3.A39 >> 59 42.200 7.767 1.540 1 U 3.179E+07 0.000E+00 a 0 CB.A39 H.A39 HB3.A39 >> 60 42.200 7.746 1.724 1 U 4.636E+07 0.000E+00 a 0 CB.A39 H.A39 HB2.A39 >> 61 42.200 8.059 1.547 1 U 1.999E+07 0.000E+00 a 0 CB.A39 H.A41 HB3.A39 >> 62 42.200 8.373 1.545 1 U 2.339E+07 0.000E+00 a 0 - - - >> 63 42.200 4.030 1.545 1 U 2.626E+07 0.000E+00 a 0 CB.A39 HA.A40 HB3.A39 >> 64 55.660 4.213 4.215 1 U 1.756E+09 0.000E+00 a 0 CA.A28 HA.A28 HA.A28 >> 67 55.660 7.894 4.213 1 U 9.562E+07 0.000E+00 a 0 CA.A28 H.A29 HA.A28 >> 68 55.660 8.085 4.217 1 U 5.514E+07 0.000E+00 a 0 CA.A28 H.A28 HA.A28 >> 69 55.642 2.404 4.210 1 U 1.766E+07 0.000E+00 a 0 CA.A28 HB3.A31 HA.A28 >> 70 55.642 1.544 4.215 1 U 2.345E+08 0.000E+00 a 0 CA.A28 QB.A28 HA.A28 >> 71 55.642 0.838 4.207 1 U 5.203E+07 0.000E+00 a 0 CA.A28 - HA.A28 >> 72 18.149 1.560 1.558 1 U 3.973E+09 0.000E+00 a 0 CB.A28 QB.A28 QB.A28 >> 73 18.149 8.086 1.561 1 U 2.042E+08 0.000E+00 a 0 CB.A28 H.A28 QB.A28 >> 74 54.880 8.425 4.566 1 U 1.006E+08 0.000E+00 a 0 CA.A7 H.A8 HA.A7 >> 75 54.880 8.169 4.568 1 U 3.392E+07 0.000E+00 a 0 CA.A7 H.A7 HA.A7 >> 76 54.880 4.562 4.563 1 U 1.024E+09 0.000E+00 a 0 CA.A7 HA.A7 HA.A7 >> 77 54.880 2.734 4.563 1 U 1.405E+08 0.000E+00 a 0 CA.A7 QB.A7 HA.A7 >> 78 54.880 1.486 4.566 1 U 2.182E+07 0.000E+00 a 0 CA.A7 - HA.A7 >> 79 41.000 2.735 2.731 1 U 2.186E+09 0.000E+00 a 0 CB.A7 QB.A7 QB.A7 >> 80 41.000 4.565 2.733 1 U 9.708E+07 0.000E+00 a 0 CB.A7 HA.A7 QB.A7 >> 81 41.000 4.264 2.736 1 U 4.236E+07 0.000E+00 a 0 CB.A7 - QB.A7 >> 82 41.000 8.192 2.736 1 U 9.426E+07 0.000E+00 a 0 CB.A7 H.A7 QB.A7 >> 83 41.000 7.979 2.733 1 U 6.296E+07 0.000E+00 a 0 - - - >> 84 41.000 8.409 2.733 1 U 7.568E+07 0.000E+00 a 0 CB.A7 H.A6 QB.A7 >> 85 41.000 1.488 2.738 1 U 1.125E+07 0.000E+00 a 0 CB.A7 - QB.A7 >> 86 53.460 2.764 4.695 1 U 6.060E+07 0.000E+00 a 0 CA.A6 HB3.A6 HA.A6 >> 87 53.460 2.819 4.695 1 U 6.514E+07 0.000E+00 a 0 CA.A6 HB2.A6 HA.A6 >> 88 53.460 4.690 4.688 1 U 7.989E+08 0.000E+00 a 0 CA.A6 HA.A6 HA.A6 >> 89 53.460 4.911 4.693 1 U 4.976E+07 0.000E+00 a 0 - - - >> 90 53.460 8.381 4.693 1 U 2.222E+07 0.000E+00 a 0 CA.A6 H.A6 HA.A6 >> 91 53.460 8.190 4.693 1 U 4.072E+07 0.000E+00 a 0 CA.A6 H.A7 HA.A6 >> 92 38.900 2.821 2.815 1 U 7.957E+08 0.000E+00 a 0 CB.A6 HB2.A6 HB2.A6 >> 93 38.900 2.766 2.765 1 U 6.319E+08 0.000E+00 a 0 CB.A6 HB3.A6 HB3.A6 >> 94 38.900 4.690 2.820 1 U 3.026E+07 0.000E+00 a 0 CB.A6 HA.A6 HB2.A6 >> 95 38.900 4.693 2.767 1 U 1.530E+07 0.000E+00 a 0 CB.A6 HA.A6 HB3.A6 >> 96 38.900 7.628 2.822 1 U 2.010E+07 0.000E+00 a 0 CB.A6 HD21.A6 HB2.A6 >> 97 38.900 7.628 2.767 1 U 2.996E+07 0.000E+00 a 0 CB.A6 HD21.A6 HB3.A6 >> 98 38.900 8.386 2.825 1 U 3.467E+07 0.000E+00 a 0 CB.A6 H.A6 HB2.A6 >> 99 38.900 8.386 2.770 1 U 2.048E+07 0.000E+00 a 0 CB.A6 H.A6 HB3.A6 >> 100 64.230 7.606 4.048 1 U 3.341E+07 0.000E+00 a 0 CB.A21 H.A21 HB2.A21 >> 101 64.230 7.603 3.936 1 U 4.921E+07 0.000E+00 a 0 CB.A21 H.A21 HB3.A21 >> 102 64.230 4.043 4.048 1 U 1.093E+09 0.000E+00 a 0 CB.A21 HB2.A21 HB2.A21 >> 103 64.230 3.936 3.946 1 U 1.748E+09 0.000E+00 a 0 CB.A21 HB3.A21 HB3.A21 >> 104 64.230 3.941 4.043 1 U 8.087E+08 0.000E+00 a 0 CB.A21 HB3.A21 HB2.A21 >> 105 64.230 4.041 3.944 1 U 9.655E+08 0.000E+00 a 0 CB.A21 HB2.A21 HB3.A21 >> 106 64.230 4.645 4.053 1 U 7.128E+07 0.000E+00 a 0 CB.A21 HA.A21 HB2.A21 >> 107 64.230 4.640 3.941 1 U 6.495E+07 0.000E+00 a 0 CB.A21 HA.A21 HB3.A21 >> 108 64.230 0.889 4.043 1 U 2.267E+07 0.000E+00 a 0 CB.A21 - HB2.A21 >> 109 64.230 8.021 4.038 1 U 4.671E+07 0.000E+00 a 0 CB.A21 H.A20 - >> 110 64.230 8.021 3.946 1 U 4.414E+07 0.000E+00 a 0 CB.A21 H.A20 HB3.A21 >> 111 61.645 4.165 4.163 1 U 5.133E+08 0.000E+00 a 0 CA.A17 HA.A17 HA.A17 >> 112 61.645 3.959 4.165 1 U 1.833E+08 0.000E+00 a 0 CA.A17 HB2.A17 HA.A17 >> 112 61.645 3.959 4.165 1 U 1.833E+08 0.000E+00 a 0 CA.A17 - HA.A17 >> 113 61.645 7.997 4.168 1 U 5.092E+07 0.000E+00 a 0 CA.A17 H.A17 HA.A17 >> 114 61.645 8.144 4.170 1 U 1.735E+07 0.000E+00 a 0 CA.A17 H.A18 HA.A17 >> 115 60.882 8.027 4.344 1 U 4.954E+07 0.000E+00 a 0 CA.A20 H.A20 HA.A20 >> 116 60.882 7.579 4.344 1 U 2.544E+07 0.000E+00 a 0 CA.A20 H.A21 HA.A20 >> 117 60.882 4.344 4.344 1 U 7.277E+08 0.000E+00 a 0 CA.A20 HA.A20 HA.A20 >> 118 60.882 3.998 4.349 1 U 1.499E+08 0.000E+00 a 0 CA.A20 HB2.A20 HA.A20 >> 118 60.882 3.998 4.349 1 U 1.499E+08 0.000E+00 a 0 CA.A20 - HA.A20 >> 119 63.500 8.040 4.028 1 U 8.069E+07 0.000E+00 a 0 CB.A20 H.A20 HB2.A20 >> 120 63.500 8.038 3.971 1 U 9.837E+07 0.000E+00 a 0 CB.A20 H.A20 HB3.A20 >> 121 63.500 4.021 4.026 1 U 1.657E+09 0.000E+00 a 0 CB.A20 HB2.A20 HB2.A20 >> 122 63.500 3.981 3.981 1 U 1.334E+09 0.000E+00 a 0 CB.A20 HB2.A20 HB3.A20 >> 123 63.500 4.352 4.023 1 U 8.808E+07 0.000E+00 a 0 CB.A20 HA.A20 HB2.A20 >> 124 63.500 4.359 3.979 1 U 8.849E+07 0.000E+00 a 0 CB.A20 HA.A20 HB3.A20 >> 125 63.937 3.915 3.912 1 U 3.560E+09 0.000E+00 a 0 CB.A41 HB2.A41 HB2.A41 >> 126 63.937 3.880 3.877 1 U 7.123E+09 0.000E+00 a 0 CB.A41 HB3.A41 HB3.A41 >> 127 63.937 4.416 3.877 1 U 1.222E+08 0.000E+00 a 0 CB.A41 HA.A41 HB3.A41 >> 128 63.937 5.096 3.874 1 U 1.826E+07 0.000E+00 a 0 CB.A41 - HB3.A41 >> 129 62.846 4.041 4.036 1 U 1.870E+09 0.000E+00 a 0 CA.A40 HA.A40 HA.A40 >> 130 62.846 4.369 4.028 1 U 7.609E+07 0.000E+00 a 0 CA.A40 HA.A41 HA.A40 >> 131 62.846 7.845 4.038 1 U 4.948E+07 0.000E+00 a 0 CA.A40 H.A40 HA.A40 >> 132 62.846 8.051 4.038 1 U 8.722E+07 0.000E+00 a 0 CA.A40 H.A41 HA.A40 >> 133 62.846 2.071 4.041 1 U 4.681E+07 0.000E+00 a 0 CA.A40 HB.A40 HA.A40 >> 134 62.846 0.894 4.038 1 U 8.632E+07 0.000E+00 a 0 CA.A40 - HA.A40 >> 135 63.064 3.970 3.966 1 U 1.477E+09 0.000E+00 a 0 CB.A17 HB2.A17 HB2.A17 >> 136 63.064 3.932 3.936 1 U 2.107E+09 0.000E+00 a 0 CB.A17 HB3.A17 HB3.A17 >> 137 63.064 8.024 3.966 1 U 1.122E+08 0.000E+00 a 0 CB.A17 H.A17 HB2.A17 >> 138 63.064 8.017 3.941 1 U 9.128E+07 0.000E+00 a 0 CB.A17 H.A17 HB3.A17 >> 139 63.064 4.194 3.971 1 U 1.478E+08 0.000E+00 a 0 CB.A17 HA.A17 HB2.A17 >> 140 63.064 4.199 3.944 1 U 1.315E+08 0.000E+00 a 0 CB.A17 HA.A17 HB3.A17 >> 141 63.064 4.765 3.974 1 U 2.109E+07 0.000E+00 a 0 - - - >> 142 12.870 0.873 0.870 1 U 2.293E+09 0.000E+00 a 0 CD1.A30 QD1.A30 QD1.A30 >> 143 12.870 1.731 0.868 1 U 1.219E+08 0.000E+00 a 0 CD1.A30 HB.A30 QD1.A30 >> 144 12.870 2.205 0.870 1 U 1.127E+08 0.000E+00 a 0 CD1.A30 - QD1.A30 >> 145 12.870 3.658 0.873 1 U 3.685E+07 0.000E+00 a 0 CD1.A30 HA.A30 QD1.A30 >> 146 12.870 4.262 0.865 1 U 3.428E+07 0.000E+00 a 0 CD1.A30 - QD1.A30 >> 147 12.870 7.121 0.870 1 U 2.462E+07 0.000E+00 a 0 - - - >> 148 13.634 8.141 0.980 1 U 3.849E+07 0.000E+00 a 0 CD1.A36 H.A36 QD1.A36 >> 149 13.634 7.113 0.977 1 U 5.408E+07 0.000E+00 a 0 - - - >> 150 13.634 4.243 0.980 1 U 6.065E+07 0.000E+00 a 0 CD1.A36 - QD1.A36 >> 151 13.634 3.761 0.977 1 U 4.949E+07 0.000E+00 a 0 CD1.A36 HA.A36 QD1.A36 >> 152 13.634 3.488 0.975 1 U 1.546E+07 0.000E+00 a 0 - - - >> 153 13.634 3.009 0.982 1 U 1.401E+07 0.000E+00 a 0 - - - >> 154 13.634 1.264 0.975 1 U 1.385E+08 0.000E+00 a 0 CD1.A36 HG13.A36 QD1.A36 >> 155 13.634 1.562 0.977 1 U 1.432E+08 0.000E+00 a 0 CD1.A36 HG12.A36 QD1.A36 >> 156 13.634 1.776 0.980 1 U 1.013E+08 0.000E+00 a 0 CD1.A36 HB.A36 QD1.A36 >> 157 12.870 7.715 0.873 1 U 3.935E+07 0.000E+00 a 0 CD1.A30 H.A30 QD1.A30 >> 158 12.870 7.969 0.875 1 U 3.211E+07 0.000E+00 a 0 CD1.A30 H.A29 QD1.A30 >> 159 12.870 1.078 0.870 1 U 1.722E+08 0.000E+00 a 0 - - - >> 160 13.634 0.972 0.975 1 U 2.187E+09 0.000E+00 a 0 CD1.A36 QD1.A36 QD1.A36 >> 161 13.525 0.758 0.977 1 U 1.510E+08 0.000E+00 a 0 CD1.A36 QG2.A36 QD1.A36 >> 162 17.672 0.771 0.766 1 U 3.293E+09 0.000E+00 a 0 CG2.A36 QG2.A36 QG2.A36 >> 163 17.672 0.985 0.768 1 U 2.421E+08 0.000E+00 a 0 CG2.A36 QD1.A36 QG2.A36 >> 164 17.672 1.261 0.766 1 U 4.338E+07 0.000E+00 a 0 CG2.A36 HG13.A36 QD1.A34 >> 165 17.672 1.581 0.768 1 U 9.117E+07 0.000E+00 a 0 CG2.A36 HG12.A36 QG2.A36 >> 166 17.453 4.247 0.768 1 U 5.755E+07 0.000E+00 a 0 CG2.A36 HA.A37 QG2.A36 >> 167 17.453 6.763 0.771 1 U 3.713E+07 0.000E+00 a 0 CG2.A36 - QG2.A36 >> 168 17.453 8.726 0.781 1 U 5.713E+07 0.000E+00 a 0 - - - >> 169 17.453 8.492 0.773 1 U 5.997E+07 0.000E+00 a 0 CG2.A36 H.A37 QG2.A36 >> 170 17.453 7.117 0.778 1 U 1.017E+08 0.000E+00 a 0 - - - >> 171 17.597 3.778 0.761 1 U 7.500E+07 0.000E+00 a 0 CG2.A36 HA.A36 QG2.A36 >> 172 17.597 1.743 0.776 1 U 1.646E+08 0.000E+00 a 0 CG2.A36 HB.A36 QG2.A36 >> 173 18.108 0.776 0.788 1 U 2.841E+09 0.000E+00 a 0 CG2.A30 QG2.A30 QG2.A30 >> 174 18.108 2.207 0.783 1 U 9.118E+07 0.000E+00 a 0 CG2.A30 - QG2.A30 >> 175 18.108 7.117 0.786 1 U 9.789E+07 0.000E+00 a 0 - - - >> 176 18.108 8.712 0.783 1 U 5.894E+07 0.000E+00 a 0 CG2.A30 H.A31 QG2.A30 >> 177 17.597 8.146 0.773 1 U 6.326E+07 0.000E+00 a 0 CG2.A36 H.A36 QG2.A36 >> 178 28.072 1.269 1.268 1 U 1.447E+08 0.000E+00 a 0 CG1.A36 HG13.A36 HG13.A36 >> 179 28.072 1.558 1.268 1 U 7.836E+07 0.000E+00 a 0 CG1.A36 HG12.A36 HG13.A36 >> 180 28.072 1.563 1.561 1 U 6.744E+08 0.000E+00 a 0 CG1.A36 HG12.A36 HG12.A36 >> 181 28.072 1.786 1.268 1 U 2.344E+07 0.000E+00 a 0 CG1.A36 HB.A36 HG13.A36 >> 182 28.072 0.976 1.556 1 U 4.186E+07 0.000E+00 a 0 CG1.A36 QD1.A36 HG12.A36 >> 183 28.072 0.976 1.263 1 U 5.097E+07 0.000E+00 a 0 CG1.A36 QD1.A36 HG13.A36 >> 184 28.072 0.765 1.556 1 U 2.527E+07 0.000E+00 a 0 CG1.A36 QG2.A36 HG12.A36 >> 185 28.072 0.772 1.265 1 U 2.272E+07 0.000E+00 a 0 CG1.A36 QG2.A36 HG13.A36 >> 186 28.072 8.134 1.561 1 U 3.326E+07 0.000E+00 a 0 CG1.A36 H.A36 HG12.A36 >> 187 28.072 8.131 1.263 1 U 2.422E+07 0.000E+00 a 0 CG1.A36 H.A36 HG13.A36 >> 188 28.072 3.754 1.270 1 U 1.101E+07 0.000E+00 a 0 CG1.A36 HA.A36 HG13.A36 >> 189 28.072 3.752 1.559 1 U 1.037E+07 0.000E+00 a 0 CG1.A36 HA.A36 HG12.A36 >> 190 28.072 1.267 1.559 1 U 9.786E+07 0.000E+00 a 0 - - - >> 191 37.892 1.777 1.773 1 U 2.212E+08 0.000E+00 a 0 CB.A36 HB.A36 HB.A36 >> 192 37.892 1.558 1.775 1 U 3.311E+07 0.000E+00 a 0 CB.A36 HG12.A36 HB.A36 >> 193 37.892 1.256 1.773 1 U 1.691E+07 0.000E+00 a 0 CB.A36 HG13.A36 HB.A36 >> 194 37.892 0.980 1.770 1 U 3.469E+07 0.000E+00 a 0 CB.A36 QD1.A36 HB.A36 >> 195 37.892 0.763 1.775 1 U 4.576E+07 0.000E+00 a 0 CB.A36 QG2.A36 HB.A36 >> 196 37.892 3.760 1.775 1 U 1.786E+07 0.000E+00 a 0 CB.A36 HA.A36 HB.A36 >> 197 37.892 4.253 1.770 1 U 1.709E+07 0.000E+00 a 0 CB.A36 HA.A37 HB.A36 >> 198 37.892 8.126 1.775 1 U 3.731E+07 0.000E+00 a 0 CB.A36 H.A36 HB.A36 >> 199 37.892 2.410 1.770 1 U 1.435E+07 0.000E+00 a 0 CB.A36 - HB.A36 >> 200 63.132 8.496 3.765 1 U 2.095E+07 0.000E+00 a 0 CA.A36 H.A37 HA.A36 >> 201 63.132 3.769 3.762 1 U 2.691E+08 0.000E+00 a 0 CA.A36 HA.A36 HA.A36 >> 202 63.132 8.133 3.770 1 U 1.930E+07 0.000E+00 a 0 CA.A36 H.A36 HA.A36 >> 203 63.132 1.268 3.760 1 U 2.318E+07 0.000E+00 a 0 CA.A36 HG13.A36 HA.A36 >> 204 63.132 0.789 3.762 1 U 5.746E+07 0.000E+00 a 0 CA.A36 QG2.A36 HA.A36 >> 205 63.132 0.929 3.765 1 U 4.450E+07 0.000E+00 a 0 CA.A36 QD1.A36 HA.A36 >> 206 63.132 1.589 3.767 1 U 3.896E+07 0.000E+00 a 0 CA.A36 HG12.A36 HA.A36 >> 207 63.132 1.753 3.765 1 U 3.687E+07 0.000E+00 a 0 CA.A36 HB.A36 HA.A36 >> 208 63.132 7.419 3.760 1 U 1.425E+07 0.000E+00 a 0 - - - >> 209 18.285 7.715 0.785 1 U 3.928E+07 0.000E+00 a 0 CG2.A30 H.A30 QG2.A30 >> 210 18.251 1.482 1.483 1 U 3.794E+09 0.000E+00 a 0 CB.A10 QB.A10 QB.A10 >> 211 18.251 2.741 1.485 1 U 3.840E+07 0.000E+00 a 0 CB.A10 - QB.A10 >> 212 18.251 4.202 1.480 1 U 1.957E+08 0.000E+00 a 0 CB.A10 HA.A10 QB.A10 >> 213 18.251 4.575 1.483 1 U 2.826E+07 0.000E+00 a 0 CB.A10 - QB.A10 >> 214 18.251 7.913 1.483 1 U 2.833E+08 0.000E+00 a 0 CB.A10 H.A10 QB.A10 >> 215 21.306 1.313 1.319 1 U 2.470E+09 0.000E+00 a 0 CG2.A22 QG2.A22 QG2.A22 >> 216 21.077 0.909 1.313 1 U 9.290E+07 0.000E+00 a 0 CG2.A22 - QG2.A22 >> 217 21.077 1.687 1.315 1 U 3.345E+07 0.000E+00 a 0 CG2.A22 - QG2.A22 >> 218 21.306 0.893 0.886 1 U 7.270E+09 0.000E+00 a 0 CG2.A40 - - >> 219 21.306 2.172 1.314 1 U 4.131E+07 0.000E+00 a 0 CG2.A22 - QG2.A22 >> 220 21.306 2.065 0.891 1 U 1.153E+08 0.000E+00 a 0 CG2.A40 HB.A40 - >> 221 21.306 4.131 1.319 1 U 1.037E+08 0.000E+00 a 0 CG2.A22 HB.A22 QG2.A22 >> 222 21.306 4.305 1.321 1 U 8.660E+07 0.000E+00 a 0 CG2.A22 HA.A22 QG2.A22 >> 223 21.306 4.039 0.894 1 U 7.984E+07 0.000E+00 a 0 CG2.A40 HA.A40 - >> 224 21.306 4.221 0.891 1 U 2.269E+07 0.000E+00 a 0 CG2.A40 - - >> 225 21.306 8.567 1.321 1 U 1.159E+08 0.000E+00 a 0 - - - >> 226 21.306 7.516 1.321 1 U 5.616E+07 0.000E+00 a 0 CG2.A22 H.A22 QG2.A22 >> 227 21.306 7.792 1.319 1 U 5.903E+07 0.000E+00 a 0 CG2.A22 - QG2.A22 >> 228 21.306 7.845 0.884 1 U 1.037E+08 0.000E+00 a 0 CG2.A40 H.A40 - >> 229 20.474 2.066 0.874 1 U 6.374E+07 0.000E+00 a 0 CG1.A40 HB.A40 QG1.A40 >> 230 20.474 7.853 0.879 1 U 7.502E+07 0.000E+00 a 0 CG1.A40 H.A40 QG1.A40 >> 231 20.474 0.873 0.879 1 U 3.387E+09 0.000E+00 a 0 CG1.A40 QG1.A40 QG1.A40 >> 232 32.484 2.068 2.062 1 U 7.970E+08 0.000E+00 a 0 CB.A40 HB.A40 HB.A40 >> 233 32.484 0.890 2.069 1 U 9.954E+07 0.000E+00 a 0 CB.A40 QG1.A40 HB.A40 >> 234 32.484 4.032 2.072 1 U 3.553E+07 0.000E+00 a 0 CB.A40 HA.A40 HB.A40 >> 235 32.484 7.842 2.074 1 U 4.500E+07 0.000E+00 a 0 CB.A40 H.A40 HB.A40 >> 236 25.501 0.654 0.653 1 U 1.048E+09 0.000E+00 a 0 - - - >> 237 25.501 7.144 0.658 1 U 3.469E+07 0.000E+00 a 0 - - - >> 238 25.501 4.194 0.655 1 U 1.725E+07 0.000E+00 a 0 - - - >> 239 25.501 1.882 0.660 1 U 7.035E+07 0.000E+00 a 0 - - - >> 240 25.501 1.673 0.655 1 U 2.434E+07 0.000E+00 a 0 - - - >> 241 25.501 1.318 0.653 1 U 1.582E+07 0.000E+00 a 0 - - - >> 242 26.810 0.763 0.762 1 U 1.365E+09 0.000E+00 a 0 - - - >> 243 26.810 1.587 0.767 1 U 4.519E+07 0.000E+00 a 0 - - - >> 244 26.810 1.830 0.767 1 U 9.153E+07 0.000E+00 a 0 - - - >> 245 26.810 4.264 0.764 1 U 2.738E+07 0.000E+00 a 0 - - - >> 246 26.810 7.118 0.764 1 U 4.777E+07 0.000E+00 a 0 - - - >> 247 26.810 7.985 0.769 1 U 3.796E+07 0.000E+00 a 0 - - - >> 248 26.810 6.707 0.769 1 U 1.794E+07 0.000E+00 a 0 - - - >> 249 27.800 7.950 1.849 1 U 3.175E+07 0.000E+00 a 0 CG.A32 H.A32 HG2.A32 >> 250 27.800 4.107 1.849 1 U 3.433E+07 0.000E+00 a 0 CG.A32 HA.A32 HG2.A32 >> 251 27.800 4.123 1.562 1 U 3.578E+07 0.000E+00 a 0 CG.A32 HA.A32 HG3.A32 >> 252 27.800 3.221 1.849 1 U 3.015E+07 0.000E+00 a 0 CG.A32 - HB2.A32 >> 253 27.800 3.234 1.568 1 U 5.005E+07 0.000E+00 a 0 CG.A32 - HG3.A32 >> 254 27.800 1.844 1.570 1 U 1.799E+08 0.000E+00 a 0 CG.A32 HG2.A32 HG3.A32 >> 255 27.800 1.852 1.846 1 U 4.052E+08 0.000E+00 a 0 CG.A32 HG2.A32 HG2.A32 >> 256 27.800 1.576 1.846 1 U 1.170E+08 0.000E+00 a 0 CG.A32 HG3.A32 HG2.A32 >> 257 54.928 7.954 4.286 1 U 4.439E+07 0.000E+00 a 0 CA.A34 H.A34 HA.A34 >> 258 54.928 4.284 4.286 1 U 4.428E+08 0.000E+00 a 0 CA.A34 HA.A34 HA.A34 >> 259 54.928 1.831 4.284 1 U 5.052E+07 0.000E+00 a 0 CA.A34 HB2.A34 HA.A34 >> 260 54.928 1.573 4.286 1 U 6.820E+07 0.000E+00 a 0 CA.A34 HB3.A34 HA.A34 >> 261 54.928 0.788 4.284 1 U 1.370E+08 0.000E+00 a 0 CA.A34 QD1.A34 HA.A34 >> 262 22.957 7.952 0.796 1 U 1.050E+08 0.000E+00 a 0 CD2.A34 H.A34 QD1.A34 >> 263 22.957 8.371 0.799 1 U 1.252E+08 0.000E+00 a 0 - - - >> 264 22.957 8.734 0.791 1 U 1.043E+08 0.000E+00 a 0 - - - >> 265 22.957 4.283 0.791 1 U 1.256E+08 0.000E+00 a 0 CD2.A34 HA.A34 QD1.A34 >> 266 22.957 4.026 0.805 1 U 1.985E+08 0.000E+00 a 0 CD2.A34 - QD1.A34 >> 267 22.957 1.613 0.799 1 U 1.495E+08 0.000E+00 a 0 CD2.A34 HB3.A34 QD1.A34 >> 268 22.957 1.772 0.794 1 U 2.503E+08 0.000E+00 a 0 - - - >> 269 22.957 1.909 0.794 1 U 1.651E+08 0.000E+00 a 0 - - - >> 270 22.957 0.806 0.805 1 U 7.683E+09 0.000E+00 a 0 CD2.A34 QD1.A34 QD1.A34 >> 271 22.957 4.032 0.778 1 U -8.409E+05 0.000E+00 a 0 - - - >> 272 22.957 4.271 0.815 1 U 7.866E+07 0.000E+00 a 0 CD2.A34 HA.A34 QD1.A34 >> 273 22.957 1.399 0.802 1 U 9.540E+07 0.000E+00 a 0 - - - >> 274 22.957 0.779 0.786 1 U 6.305E+09 0.000E+00 a 0 CD2.A34 QD2.A34 QD2.A34 >> 275 22.957 7.115 0.783 1 U 9.311E+07 0.000E+00 a 0 - - - >> 276 55.255 4.449 4.442 1 U 5.499E+08 0.000E+00 a 0 CA.A23 HA.A23 HA.A23 >> 277 55.255 8.583 4.447 1 U 5.661E+07 0.000E+00 a 0 CA.A23 H.A23 HA.A23 >> 278 55.255 8.766 4.444 1 U 1.486E+08 0.000E+00 a 0 CA.A23 H.A24 HA.A23 >> 279 55.255 2.752 4.447 1 U 9.314E+07 0.000E+00 a 0 CA.A23 HB2.A23 HA.A23 >> 279 55.255 2.752 4.447 1 U 9.314E+07 0.000E+00 a 0 CA.A23 - HA.A23 >> 280 55.255 2.342 4.447 1 U 1.562E+07 0.000E+00 a 0 CA.A23 QG.A24 HA.A23 >> 281 55.255 2.094 4.447 1 U 2.088E+07 0.000E+00 a 0 CA.A23 HB3.A24 HA.A23 >> 282 42.379 8.586 2.756 1 U 6.716E+07 0.000E+00 a 0 CB.A23 H.A23 HB2.A23 >> 283 42.379 8.589 2.721 1 U 6.211E+07 0.000E+00 a 0 CB.A23 H.A23 HB3.A23 >> 284 42.379 8.764 2.756 1 U 1.972E+07 0.000E+00 a 0 CB.A23 H.A24 HB2.A23 >> 285 42.379 2.768 2.756 1 U 6.461E+08 0.000E+00 a 0 CB.A23 HB2.A23 HB2.A23 >> 286 42.379 2.741 2.729 1 U 6.664E+08 0.000E+00 a 0 CB.A23 HB2.A23 HB2.A23 >> 287 42.379 4.447 2.759 1 U 4.768E+07 0.000E+00 a 0 CB.A23 HA.A23 HB3.A23 >> 288 42.379 4.444 2.727 1 U 4.850E+07 0.000E+00 a 0 CB.A23 HA.A23 HB2.A23 >> 289 42.379 8.761 2.729 1 U 3.131E+07 0.000E+00 a 0 CB.A23 H.A24 HB3.A23 >> 290 57.300 2.702 4.445 1 U 1.190E+08 0.000E+00 a 0 CA.A13 HB3.A13 HA.A13 >> 291 57.300 2.840 4.443 1 U 9.263E+07 0.000E+00 a 0 CA.A13 HB2.A13 HA.A13 >> 292 57.300 4.445 4.445 1 U 1.478E+09 0.000E+00 a 0 CA.A13 HA.A13 HA.A13 >> 294 57.300 7.934 4.448 1 U 3.039E+07 0.000E+00 a 0 CA.A13 H.A14 HA.A13 >> 295 57.300 8.383 4.448 1 U 7.807E+07 0.000E+00 a 0 CA.A13 H.A13 HA.A13 >> 296 57.300 3.938 4.448 1 U 2.471E+07 0.000E+00 a 0 - - - >> 297 39.980 2.709 2.702 1 U 6.214E+08 0.000E+00 a 0 CB.A13 HB3.A13 HB3.A13 >> 298 39.980 2.844 2.843 1 U 4.629E+08 0.000E+00 a 0 CB.A13 HB2.A13 HB2.A13 >> 299 39.980 2.703 2.843 1 U 4.012E+08 0.000E+00 a 0 CB.A13 HB3.A13 HB2.A13 >> 300 39.980 2.838 2.699 1 U 3.216E+08 0.000E+00 a 0 CB.A13 HB2.A13 HB3.A13 >> 301 39.980 4.446 2.840 1 U 4.159E+07 0.000E+00 a 0 CB.A13 HA.A13 HB2.A13 >> 302 39.980 4.448 2.702 1 U 5.362E+07 0.000E+00 a 0 - - - >> 303 39.980 4.216 2.843 1 U 3.436E+07 0.000E+00 a 0 CB.A13 HA.A10 HB2.A13 >> 304 39.980 4.213 2.707 1 U 2.912E+07 0.000E+00 a 0 CB.A13 HA.A10 HB3.A13 >> 305 39.980 8.385 2.840 1 U 6.056E+07 0.000E+00 a 0 CB.A13 H.A13 HB2.A13 >> 306 39.980 8.382 2.705 1 U 4.870E+07 0.000E+00 a 0 CB.A13 H.A13 HB3.A13 >> 307 39.980 7.933 2.840 1 U 2.945E+07 0.000E+00 a 0 CB.A13 H.A14 HB2.A13 >> 308 39.980 7.933 2.713 1 U 2.333E+07 0.000E+00 a 0 CB.A13 H.A14 HB3.A13 >> 309 54.800 4.202 4.202 1 U 1.227E+09 0.000E+00 a 0 CA.A10 HA.A10 HA.A10 >> 310 54.800 7.916 4.194 1 U 8.642E+07 0.000E+00 a 0 CA.A10 H.A10 HA.A10 >> 311 54.800 8.408 4.205 1 U 3.596E+07 0.000E+00 a 0 CA.A10 H.A13 HA.A10 >> 312 54.800 1.507 4.202 1 U 2.334E+08 0.000E+00 a 0 CA.A10 QB.A10 HA.A10 >> 313 54.910 2.846 4.202 1 U 4.681E+07 0.000E+00 a 0 CA.A10 HB2.A13 HA.A10 >> 314 54.910 2.691 4.202 1 U 3.394E+07 0.000E+00 a 0 CA.A10 HB3.A13 HA.A10 >> 315 57.900 4.166 4.162 1 U 7.913E+08 0.000E+00 a 0 CA.A18 HA.A18 HA.A18 >> 316 57.900 8.123 4.160 1 U 4.460E+07 0.000E+00 a 0 CA.A18 H.A18 HA.A18 >> 317 57.900 7.945 4.168 1 U 3.963E+07 0.000E+00 a 0 CA.A18 - HA.A18 >> 318 57.900 8.738 4.179 1 U 2.412E+07 0.000E+00 a 0 CA.A18 H.A19 HA.A18 >> 319 57.900 1.759 4.168 1 U 8.906E+07 0.000E+00 a 0 CA.A18 - HA.A18 >> 320 57.900 0.880 4.168 1 U 8.538E+07 0.000E+00 a 0 CA.A18 QQD.A18 HA.A18 >> 321 24.750 4.231 1.307 1 U 1.477E+07 0.000E+00 a 0 CG.A38 - HG3.A38 >> 322 24.750 4.228 1.391 1 U 1.914E+07 0.000E+00 a 0 CG.A38 - HG2.A38 >> 323 24.750 7.422 1.302 1 U 2.346E+07 0.000E+00 a 0 CG.A38 H.A38 HG3.A38 >> 324 24.750 7.444 1.372 1 U 1.892E+07 0.000E+00 a 0 CG.A38 H.A38 HG2.A38 >> 325 24.750 1.298 1.299 1 U 4.856E+08 0.000E+00 a 0 CG.A38 HG3.A38 HG3.A38 >> 326 24.750 1.381 1.299 1 U 3.187E+08 0.000E+00 a 0 CG.A38 HG2.A38 HG3.A38 >> 327 24.750 1.306 1.380 1 U 4.715E+08 0.000E+00 a 0 CG.A38 HG3.A38 HG2.A38 >> 328 24.750 1.381 1.380 1 U 4.376E+08 0.000E+00 a 0 CG.A38 HG2.A38 HG2.A38 >> 329 24.750 1.598 1.310 1 U 8.678E+07 0.000E+00 a 0 CG.A38 HD2.A38 HG3.A38 >> 330 24.750 1.598 1.378 1 U 1.169E+08 0.000E+00 a 0 CG.A38 HD2.A38 HG2.A38 >> 331 24.860 3.971 1.462 1 U 2.380E+07 0.000E+00 a 0 CG.A9 HA.A9 - >> 332 24.860 1.471 1.470 1 U 7.583E+08 0.000E+00 a 0 CG.A9 HG2.A9 HG2.A9 >> 333 24.860 1.449 1.445 1 U 7.899E+08 0.000E+00 a 0 CG.A9 HG2.A9 - >> 334 24.860 1.877 1.472 1 U 5.576E+07 0.000E+00 a 0 CG.A9 QB.A9 - >> 335 24.860 1.880 1.453 1 U 4.150E+07 0.000E+00 a 0 CG.A9 QB.A9 - >> 336 24.860 1.696 1.470 1 U 1.010E+08 0.000E+00 a 0 CG.A9 - HG2.A9 >> 337 24.860 1.696 1.445 1 U 9.614E+07 0.000E+00 a 0 CG.A9 - - >> 338 24.860 8.071 1.464 1 U 1.939E+07 0.000E+00 a 0 CG.A9 H.A9 - >> 339 43.470 4.113 3.234 1 U 1.800E+07 0.000E+00 a 0 CD.A32 HA.A32 HD3.A32 >> 340 43.470 4.102 3.183 1 U 1.482E+07 0.000E+00 a 0 CD.A32 HA.A32 HD3.A32 >> 341 43.500 1.874 3.237 1 U 6.134E+07 0.000E+00 a 0 - - - >> 342 43.470 1.871 3.197 1 U 6.081E+07 0.000E+00 a 0 - - HD3.A32 >> 343 43.470 1.568 3.245 1 U 3.670E+07 0.000E+00 a 0 - - HD3.A32 >> 344 43.470 1.562 3.197 1 U 3.231E+07 0.000E+00 a 0 - - HD3.A32 >> 345 43.470 3.247 3.248 1 U 1.007E+09 0.000E+00 a 0 CD.A32 - - >> 346 43.470 3.199 3.197 1 U 7.639E+08 0.000E+00 a 0 CD.A32 - HD3.A32 >> 347 43.470 3.250 3.197 1 U 8.764E+08 0.000E+00 a 0 CD.A32 - HD3.A32 >> 348 43.470 3.193 3.245 1 U 8.436E+08 0.000E+00 a 0 CD.A32 HD3.A32 - >> 349 43.470 7.920 3.226 1 U 1.919E+07 0.000E+00 a 0 - - - >> 350 43.200 1.863 1.872 1 U 1.108E+08 0.000E+00 a 0 CB.A34 HB2.A34 HB2.A34 >> 351 43.200 1.600 1.601 1 U 1.478E+08 0.000E+00 a 0 CB.A34 HB3.A34 HB3.A34 >> 352 43.200 1.859 1.610 1 U 8.476E+07 0.000E+00 a 0 CB.A34 HB2.A34 HB3.A34 >> 353 43.200 1.579 1.872 1 U 8.266E+07 0.000E+00 a 0 CB.A34 HB3.A34 HB2.A34 >> 354 43.200 4.264 1.867 1 U 2.111E+07 0.000E+00 a 0 CB.A34 HA.A34 HB2.A34 >> 355 43.200 4.256 1.588 1 U 2.421E+07 0.000E+00 a 0 CB.A34 HA.A34 HB3.A34 >> 356 43.200 7.954 1.867 1 U 3.015E+07 0.000E+00 a 0 CB.A34 H.A34 HB2.A34 >> 357 43.200 7.956 1.585 1 U 1.523E+07 0.000E+00 a 0 CB.A34 H.A34 HB3.A34 >> 358 43.200 0.786 1.864 1 U 5.951E+07 0.000E+00 a 0 CB.A34 - HB2.A34 >> 359 43.200 0.780 1.601 1 U 6.612E+07 0.000E+00 a 0 CB.A34 - HB3.A34 >> 360 55.000 8.495 3.810 1 U 3.721E+07 0.000E+00 a 0 - - - >> 361 55.000 7.452 3.813 1 U 2.164E+07 0.000E+00 a 0 - - - >> 362 55.000 2.491 3.808 1 U 6.811E+07 0.000E+00 a 0 CA.A37 HB2.A37 HA.A37 >> 363 55.000 2.316 3.813 1 U 5.469E+07 0.000E+00 a 0 CA.A37 HB3.A37 HA.A37 >> 364 55.000 3.804 3.816 1 U 3.144E+08 0.000E+00 a 0 CA.A37 HA.A37 HA.A37 >> 365 39.435 2.497 2.495 1 U 2.538E+08 0.000E+00 a 0 CB.A37 HB2.A37 HB2.A37 >> 366 39.435 2.319 2.319 1 U 1.959E+08 0.000E+00 a 0 CB.A37 HB3.A37 HB3.A37 >> 367 39.435 2.492 2.319 1 U 1.626E+08 0.000E+00 a 0 - - - >> 368 39.435 2.316 2.498 1 U 2.000E+08 0.000E+00 a 0 CB.A37 HB3.A37 HB2.A37 >> 369 39.435 3.808 2.501 1 U 5.000E+07 0.000E+00 a 0 CB.A37 HA.A37 HB2.A37 >> 370 39.435 3.808 2.319 1 U 3.972E+07 0.000E+00 a 0 CB.A37 HA.A37 HB3.A37 >> 371 39.435 8.495 2.490 1 U 2.750E+07 0.000E+00 a 0 CB.A37 H.A37 HB2.A37 >> 372 39.435 8.492 2.314 1 U 1.797E+07 0.000E+00 a 0 CB.A37 H.A37 HB3.A37 >> 373 57.300 4.331 4.325 1 U 3.599E+09 0.000E+00 a 0 CA.A3 HA.A3 HA.A3 >> 374 57.190 4.774 4.322 1 U 2.632E+07 0.000E+00 a 0 CA.A3 HG.A4 HA.A3 >> 375 57.190 2.098 4.327 1 U 9.435E+07 0.000E+00 a 0 CA.A3 HB2.A3 HA.A3 >> 376 57.190 2.014 4.325 1 U 5.632E+07 0.000E+00 a 0 CA.A3 HB3.A3 HA.A3 >> 377 29.250 7.941 2.139 1 U 1.168E+08 0.000E+00 a 0 - - - >> 378 29.250 4.326 2.136 1 U 6.721E+07 0.000E+00 a 0 - - - >> 379 29.250 4.329 2.001 1 U 4.982E+07 0.000E+00 a 0 - - - >> 380 32.490 7.446 1.857 1 U 2.644E+07 0.000E+00 a 0 CB.A38 H.A38 HB2.A38 >> 381 32.490 7.441 1.671 1 U 2.997E+07 0.000E+00 a 0 CB.A38 H.A38 HB2.A39 >> 382 32.490 4.218 1.855 1 U 3.868E+07 0.000E+00 a 0 CB.A38 HA.A38 HB2.A38 >> 383 32.490 4.218 1.681 1 U 2.263E+07 0.000E+00 a 0 CB.A38 HA.A39 HB2.A39 >> 384 32.490 1.850 1.849 1 U 5.579E+08 0.000E+00 a 0 CB.A38 HB2.A38 HB2.A38 >> 385 32.490 1.853 1.679 1 U 1.733E+08 0.000E+00 a 0 CB.A38 HB2.A38 HB3.A38 >> 386 32.490 1.688 1.852 1 U 2.334E+08 0.000E+00 a 0 CB.A38 HB3.A38 HB2.A38 >> 387 32.490 1.679 1.681 1 U 2.830E+08 0.000E+00 a 0 CB.A38 HB3.A38 HB3.A38 >> 388 32.490 1.366 1.681 1 U 3.157E+07 0.000E+00 a 0 CB.A38 HG2.A38 HB3.A38 >> 389 32.490 1.357 1.852 1 U 4.566E+07 0.000E+00 a 0 CB.A38 HG2.A38 HB2.A38 >> 390 32.130 1.878 1.882 1 U 1.118E+09 0.000E+00 a 0 CB.A9 QB.A9 QB.A9 >> 391 32.130 1.464 1.882 1 U 8.995E+07 0.000E+00 a 0 - - QB.A9 >> 392 32.130 3.975 1.882 1 U 7.065E+07 0.000E+00 a 0 CB.A9 HA.A9 QB.A9 >> 393 32.130 8.060 1.890 1 U 1.015E+08 0.000E+00 a 0 CB.A9 H.A9 QB.A9 >> 394 32.130 7.927 1.887 1 U 5.743E+07 0.000E+00 a 0 CB.A9 H.A10 QB.A9 >> 395 31.790 8.598 2.206 1 U 2.936E+07 0.000E+00 a 0 CB.A25 H.A25 HB2.A25 >> 396 31.790 8.592 2.093 1 U 3.215E+07 0.000E+00 a 0 CB.A25 H.A25 HB3.A25 >> 397 31.790 4.351 2.206 1 U 2.912E+07 0.000E+00 a 0 CB.A25 HA.A25 HB2.A25 >> 398 31.790 4.351 2.093 1 U 3.135E+07 0.000E+00 a 0 CB.A25 HA.A25 HB3.A25 >> 399 31.790 2.203 2.201 1 U 2.604E+08 0.000E+00 a 0 CB.A25 HB2.A25 HB2.A25 >> 400 31.790 2.103 2.103 1 U 4.038E+08 0.000E+00 a 0 CB.A25 HB3.A25 HB3.A25 >> 401 31.790 2.108 2.206 1 U 2.601E+08 0.000E+00 a 0 CB.A25 HB3.A25 HB2.A25 >> 402 31.790 2.203 2.101 1 U 2.736E+08 0.000E+00 a 0 CB.A25 HB2.A25 HB3.A25 >> 403 30.350 1.893 1.887 1 U 5.425E+08 0.000E+00 a 0 CB.A32 - - >> 404 30.350 1.571 1.890 1 U 5.635E+07 0.000E+00 a 0 CB.A32 - - >> 405 30.350 3.226 1.887 1 U 2.920E+07 0.000E+00 a 0 CB.A32 - - >> 406 30.350 4.115 1.887 1 U 6.308E+07 0.000E+00 a 0 CB.A32 HA.A32 - >> 407 30.350 7.950 1.890 1 U 7.063E+07 0.000E+00 a 0 CB.A32 H.A32 - >> 408 27.800 7.948 1.570 1 U 3.299E+07 0.000E+00 a 0 CG.A32 H.A32 HG3.A32 >> 409 27.800 1.576 1.584 1 U 1.037E+09 0.000E+00 a 0 CG.A32 HG3.A32 HG3.A32 >> 411 32.480 8.595 2.601 1 U 2.940E+07 0.000E+00 a 0 CG.A25 H.A25 HG3.A25 >> 412 32.480 8.595 2.723 1 U 2.107E+07 0.000E+00 a 0 CG.A25 H.A25 HG2.A25 >> 413 32.480 4.356 2.606 1 U 1.560E+07 0.000E+00 a 0 CG.A25 - HG3.A25 >> 414 32.480 2.720 2.720 1 U 6.258E+08 0.000E+00 a 0 CG.A25 HG2.A25 HG2.A25 >> 415 32.480 2.604 2.604 1 U 6.378E+08 0.000E+00 a 0 CG.A25 HG3.A25 HG3.A25 >> 416 32.480 2.723 2.595 1 U 4.190E+08 0.000E+00 a 0 CG.A25 HG2.A25 HG3.A25 >> 417 32.480 2.574 2.723 1 U 3.465E+08 0.000E+00 a 0 CG.A25 HG3.A25 HG2.A25 >> 418 32.480 2.149 2.717 1 U 3.923E+07 0.000E+00 a 0 CG.A25 HB3.A25 HG2.A25 >> 419 32.480 2.152 2.601 1 U 4.255E+07 0.000E+00 a 0 CG.A25 HB3.A25 HG3.A25 >> 420 34.450 7.912 2.609 1 U 4.301E+07 0.000E+00 a 0 - - - >> 421 34.450 7.904 2.355 1 U 7.082E+07 0.000E+00 a 0 - - - >> 422 34.450 7.190 2.614 1 U 3.887E+07 0.000E+00 a 0 - - - >> 423 34.450 4.072 2.328 1 U 6.396E+07 0.000E+00 a 0 - - - >> 424 34.450 4.075 2.612 1 U 4.044E+07 0.000E+00 a 0 - - - >> 425 34.450 2.613 2.609 1 U 4.248E+08 0.000E+00 a 0 - - - >> 426 34.450 2.613 2.330 1 U 1.510E+08 0.000E+00 a 0 - - - >> 427 34.450 2.324 2.328 1 U 1.013E+09 0.000E+00 a 0 - - - >> 428 34.450 2.326 2.612 1 U 2.288E+08 0.000E+00 a 0 - - - >> 429 34.450 2.121 2.614 1 U 3.503E+07 0.000E+00 a 0 - - - >> 430 34.450 2.075 2.328 1 U 1.247E+08 0.000E+00 a 0 - - - >> 431 34.450 8.332 2.614 1 U 1.762E+07 0.000E+00 a 0 - - - >> 432 34.450 6.845 2.617 1 U 1.521E+07 0.000E+00 a 0 - - - >> 433 40.000 2.400 2.409 1 U 1.310E+08 0.000E+00 a 0 CB.A31 HB3.A31 HB3.A31 >> 436 40.000 4.241 2.401 1 U 4.410E+07 0.000E+00 a 0 CB.A31 HA.A31 HB3.A31 >> 437 40.000 3.003 2.398 1 U 8.661E+07 0.000E+00 a 0 CB.A31 - HB3.A31 >> 438 40.000 1.787 2.403 1 U 1.631E+07 0.000E+00 a 0 CB.A31 - HB3.A31 >> 439 40.000 7.934 2.406 1 U 2.006E+07 0.000E+00 a 0 CB.A31 H.A32 HB3.A31 >> 440 40.000 8.733 2.406 1 U 1.016E+07 0.000E+00 a 0 CB.A31 H.A31 HB3.A31 >> 441 42.200 1.664 3.004 1 U 3.084E+07 0.000E+00 a 0 CB.A39 QD.A9 - >> 442 42.200 1.621 2.953 1 U 1.891E+07 0.000E+00 a 0 CB.A39 HD2.A38 QE.A38 >> 443 42.200 3.008 3.004 1 U 4.410E+09 0.000E+00 a 0 CE.A9 - - >> 444 42.200 2.957 2.961 1 U 4.639E+09 0.000E+00 a 0 CE.A38 QE.A38 QE.A38 >> 445 26.454 0.937 0.939 1 U 1.876E+09 0.000E+00 a 0 - - - >> 446 26.454 1.319 0.934 1 U 2.841E+07 0.000E+00 a 0 - - - >> 447 26.454 1.572 0.931 1 U 7.304E+07 0.000E+00 a 0 - - - >> 448 26.454 1.728 0.934 1 U 9.534E+07 0.000E+00 a 0 - - - >> 449 26.454 4.057 0.934 1 U 4.758E+07 0.000E+00 a 0 - - - >> 450 26.454 4.236 0.936 1 U 2.843E+07 0.000E+00 a 0 - - - >> 451 26.454 7.077 0.936 1 U 2.818E+07 0.000E+00 a 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 . . 10 ppm . . . 4.7 . . 34188 1 >> 2 . . H 1 H . . 10 ppm . . . 4.7 . . 34188 1 >> 3 . . N/C 15 N . . 20 ppm . . . 118 . . 34188 1 >> >> stop_ >> >>save_ >> ; save_