data_34189 ####################### # 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 34189 _BMRB_flat_file_name bmr34189.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" 440 "13C chemical shifts" 179 "15N chemical shifts" 83 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 'Nuclear receptor coactivator 3 (E.C.2.3.1.48), CREB-binding protein (E.C.2.3.1.48)' _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 4708.050 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; GSEGQSDERALLDQLHTLLS NTDATGLEEIDRALGIPELV NQGQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1038 GLY 2 1039 SER 3 1040 GLU 4 1041 GLY 5 1042 GLN 6 1043 SER 7 1044 ASP 8 1045 GLU 9 1046 ARG 10 1047 ALA 11 1048 LEU 12 1049 LEU 13 1050 ASP 14 1051 GLN 15 1052 LEU 16 1053 HIS 17 1054 THR 18 1055 LEU 19 1056 LEU 20 1057 SER 21 1058 ASN 22 1059 THR 23 1060 ASP 24 1061 ALA 25 1062 THR 26 1063 GLY 27 1064 LEU 28 1065 GLU 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 PRO 38 1075 GLU 39 1076 LEU 40 1077 VAL 41 1078 ASN 42 1079 GLN 43 1080 GLY 44 1081 GLN 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 5530.402 _Mol_thiol_state 'not present' _Details . _Residue_count 50 _Mol_residue_sequence ; GSISPSALQDLLRTLKSPSS PQQQQQVLNILKSNPQLMAA FIKQRTAKYV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2060 GLY 2 2061 SER 3 2062 ILE 4 2063 SER 5 2064 PRO 6 2065 SER 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 LYS 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 THR 47 2106 ALA 48 2107 LYS 49 2108 TYR 50 2109 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'NCOA3, AIB1, BHLHE42, RAC3, TRAM1' $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 'CREBBP, CBP' 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 % 13C/15N CID, 100 % 13C/15N NCBD, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 100 % '[U-15N; U-13C]' $entity_2 100 % '[U-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_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_TROSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TROSY' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2JHNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name 2JHNHA _Sample_label $sample_1 save_ save_3D_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 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 '2D 1H-15N HSQC' '3D HNCACB' '3D 1H-1H NOESY' '2D TROSY' '3D HNCO' 2JHNHA '3D TOCSY' 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 H H 8.342 0.008 . 2 1039 2 SER HA H 4.642 0.014 . 3 1039 2 SER HB2 H 4.259 0 . 4 1039 2 SER HB3 H 4.259 0 . 5 1039 2 SER CA C 57.393 0 . 6 1039 2 SER CB C 63.954 0.065 . 7 1039 2 SER N N 123.217 0.116 . 8 1040 3 GLU H H 8.821 0.007 . 9 1040 3 GLU HA H 4.314 0.008 . 10 1040 3 GLU HB2 H 1.991 0 . 11 1040 3 GLU HB3 H 1.991 0 . 12 1040 3 GLU HG2 H 2.3 0 . 13 1040 3 GLU HG3 H 2.3 0 . 14 1040 3 GLU CA C 57.191 0 . 15 1040 3 GLU CB C 29.661 0.035 . 16 1040 3 GLU N N 123.101 0.015 . 17 1041 4 GLY H H 8.499 0.009 . 18 1041 4 GLY HA2 H 3.962 0.02 . 19 1041 4 GLY HA3 H 3.962 0.02 . 20 1041 4 GLY CA C 45.53 0.009 . 21 1041 4 GLY N N 109.987 0.016 . 22 1042 5 GLN H H 8.232 0.008 . 23 1042 5 GLN HA H 4.407 0.004 . 24 1042 5 GLN HB2 H 2.144 0.015 . 25 1042 5 GLN HB3 H 2.009 0.003 . 26 1042 5 GLN HG2 H 2.374 0 . 27 1042 5 GLN HE21 H 7.753 0 . 28 1042 5 GLN CA C 55.797 0 . 29 1042 5 GLN CB C 29.47 0.054 . 30 1042 5 GLN N N 119.887 0.014 . 31 1043 6 SER H H 8.437 0.009 . 32 1043 6 SER HA H 4.437 0.022 . 33 1043 6 SER HB2 H 3.899 0 . 34 1043 6 SER HB3 H 3.899 0 . 35 1043 6 SER CA C 58.77 0 . 36 1043 6 SER CB C 63.969 0 . 37 1043 6 SER N N 117.098 0.023 . 38 1044 7 ASP H H 8.247 0.007 . 39 1044 7 ASP HA H 4.504 0.007 . 40 1044 7 ASP HB2 H 2.78 0.022 . 41 1044 7 ASP HB3 H 2.867 0.013 . 42 1044 7 ASP CA C 57.741 0 . 43 1044 7 ASP CB C 40.393 0.013 . 44 1044 7 ASP N N 121.428 0.026 . 45 1045 8 GLU HA H 4.226 0 . 46 1045 8 GLU HB2 H 1.893 0 . 47 1045 8 GLU HB3 H 1.761 0 . 48 1045 8 GLU HG2 H 2.352 0.021 . 49 1045 8 GLU HG3 H 2.181 0 . 50 1046 9 ARG H H 8.099 0.006 . 51 1046 9 ARG HA H 3.96 0.007 . 52 1046 9 ARG HB2 H 1.93 0.002 . 53 1046 9 ARG HG2 H 1.705 0.003 . 54 1046 9 ARG HD2 H 3.235 0.012 . 55 1046 9 ARG CA C 59.221 0 . 56 1046 9 ARG CB C 29.731 0.06 . 57 1046 9 ARG N N 118.817 0.017 . 58 1047 10 ALA H H 7.994 0.01 . 59 1047 10 ALA HA H 4.229 0.008 . 60 1047 10 ALA HB H 1.514 0.005 . 61 1047 10 ALA CA C 54.967 0.069 . 62 1047 10 ALA CB C 18.229 0.039 . 63 1047 10 ALA N N 121.805 0.03 . 64 1048 11 LEU H H 8.013 0.009 . 65 1048 11 LEU HA H 4.02 0 . 66 1048 11 LEU HB2 H 1.77 0 . 67 1048 11 LEU HB3 H 1.77 0 . 68 1048 11 LEU HG H 1.514 0 . 69 1048 11 LEU HD1 H 0.849 0.002 . 70 1048 11 LEU HD2 H 0.853 0.006 . 71 1048 11 LEU CA C 57.844 0 . 72 1048 11 LEU CB C 42.259 0 . 73 1048 11 LEU N N 119.186 0.049 . 74 1049 12 LEU H H 8.468 0.011 . 75 1049 12 LEU HA H 4.365 0 . 76 1049 12 LEU HB2 H 1.959 0 . 77 1049 12 LEU HG H 1.62 0 . 78 1049 12 LEU HD1 H 0.864 0.012 . 79 1049 12 LEU HD2 H 0.864 0.012 . 80 1049 12 LEU CA C 56.241 0 . 81 1049 12 LEU CB C 42.023 0 . 82 1049 12 LEU N N 121.849 0.051 . 83 1050 13 ASP H H 8.449 0.009 . 84 1050 13 ASP HA H 4.004 0.005 . 85 1050 13 ASP HB2 H 1.898 0.004 . 86 1050 13 ASP HB3 H 1.47 0.005 . 87 1050 13 ASP CB C 41.493 0.011 . 88 1050 13 ASP N N 120.543 0.016 . 89 1051 14 GLN H H 8.594 0.007 . 90 1051 14 GLN HA H 3.904 0.005 . 91 1051 14 GLN HB2 H 2.076 0 . 92 1051 14 GLN HB3 H 2.076 0 . 93 1051 14 GLN HG2 H 2.743 0.014 . 94 1051 14 GLN HG3 H 2.757 0 . 95 1051 14 GLN HE21 H 7.91 0 . 96 1051 14 GLN CA C 59.673 0 . 97 1051 14 GLN CB C 30.017 0 . 98 1051 14 GLN N N 121.908 0.039 . 99 1052 15 LEU H H 8.393 0.008 . 100 1052 15 LEU HA H 3.999 0.014 . 101 1052 15 LEU HB2 H 2.205 0.003 . 102 1052 15 LEU HG H 1.495 0.002 . 103 1052 15 LEU HD1 H 0.852 0 . 104 1052 15 LEU HD2 H 0.852 0 . 105 1052 15 LEU CA C 58.544 0 . 106 1052 15 LEU CB C 41.471 0.008 . 107 1052 15 LEU N N 121.33 0.051 . 108 1053 16 HIS H H 8.461 0.007 . 109 1053 16 HIS HA H 4.299 0.006 . 110 1053 16 HIS HB2 H 3.379 0.005 . 111 1053 16 HIS HB3 H 3.379 0.005 . 112 1053 16 HIS HD2 H 7.048 0 . 113 1053 16 HIS CA C 59.3 0.05 . 114 1053 16 HIS CB C 28.733 0.111 . 115 1053 16 HIS N N 118.156 0.049 . 116 1054 17 THR H H 8.363 0.009 . 117 1054 17 THR HA H 3.774 0.011 . 118 1054 17 THR HB H 4.239 0.003 . 119 1054 17 THR HG2 H 1.234 0.007 . 120 1054 17 THR CA C 66.857 0.092 . 121 1054 17 THR CB C 68.569 0.055 . 122 1054 17 THR CG2 C 21.84 0 . 123 1054 17 THR N N 117.539 0.028 . 124 1055 18 LEU H H 7.975 0.011 . 125 1055 18 LEU HA H 4.181 0.002 . 126 1055 18 LEU HB2 H 1.782 0.02 . 127 1055 18 LEU HB3 H 1.695 0.005 . 128 1055 18 LEU HD1 H 0.898 0.008 . 129 1055 18 LEU HD2 H 0.898 0.008 . 130 1055 18 LEU CA C 58.691 0 . 131 1055 18 LEU CB C 42.411 0.003 . 132 1055 18 LEU N N 122.723 0.031 . 133 1056 19 LEU H H 8.35 0.004 . 134 1056 19 LEU HA H 3.991 0.014 . 135 1056 19 LEU HB2 H 1.802 0.011 . 136 1056 19 LEU HB3 H 1.802 0.011 . 137 1056 19 LEU HG H 1.163 0.019 . 138 1056 19 LEU HD1 H 0.897 0.018 . 139 1056 19 LEU HD2 H 0.619 0.009 . 140 1056 19 LEU CA C 56.781 0.066 . 141 1056 19 LEU CB C 41.315 0.085 . 142 1056 19 LEU N N 115.87 0.02 . 143 1057 20 SER H H 7.725 0.008 . 144 1057 20 SER HA H 4.274 0.011 . 145 1057 20 SER HB2 H 3.772 0.02 . 146 1057 20 SER HB3 H 3.871 0.009 . 147 1057 20 SER CA C 60.06 0 . 148 1057 20 SER CB C 63.434 0 . 149 1057 20 SER N N 112.978 0.029 . 150 1058 21 ASN H H 7.34 0.011 . 151 1058 21 ASN HA H 4.808 0.018 . 152 1058 21 ASN HB2 H 2.991 0.009 . 153 1058 21 ASN HB3 H 2.821 0.012 . 154 1058 21 ASN CA C 53.4 0 . 155 1058 21 ASN CB C 39.446 0.018 . 156 1058 21 ASN N N 119.413 0.017 . 157 1059 22 THR H H 8.004 0.009 . 158 1059 22 THR HA H 4.258 0.01 . 159 1059 22 THR HB H 4.786 0.009 . 160 1059 22 THR HG2 H 1.274 0.013 . 161 1059 22 THR CA C 63.003 0.004 . 162 1059 22 THR CB C 69.445 0 . 163 1059 22 THR CG2 C 21.46 0 . 164 1059 22 THR N N 117.367 0.022 . 165 1060 23 ASP H H 8.332 0.005 . 166 1060 23 ASP HA H 4.632 0.009 . 167 1060 23 ASP HB2 H 2.755 0.012 . 168 1060 23 ASP HB3 H 2.755 0.012 . 169 1060 23 ASP CA C 54.536 0.008 . 170 1060 23 ASP CB C 41.266 0.029 . 171 1060 23 ASP N N 122.754 0.064 . 172 1061 24 ALA H H 8.105 0.009 . 173 1061 24 ALA HA H 4.26 0.007 . 174 1061 24 ALA HB H 1.441 0.004 . 175 1061 24 ALA CA C 53.698 0.068 . 176 1061 24 ALA CB C 18.75 0.023 . 177 1061 24 ALA N N 124.832 0.046 . 178 1062 25 THR H H 8.346 0.009 . 179 1062 25 THR HA H 4.243 0.008 . 180 1062 25 THR HB H 4.78 0.005 . 181 1062 25 THR HG2 H 1.29 0.003 . 182 1062 25 THR CA C 64.174 0 . 183 1062 25 THR CB C 69.477 0.013 . 184 1062 25 THR CG2 C 21.84 0 . 185 1062 25 THR N N 114.897 0.05 . 186 1063 26 GLY H H 8.596 0.006 . 187 1063 26 GLY HA2 H 4.014 0.004 . 188 1063 26 GLY HA3 H 4.014 0.004 . 189 1063 26 GLY CA C 46.353 0.072 . 190 1063 26 GLY N N 110.358 0.032 . 191 1064 27 LEU H H 7.75 0.009 . 192 1064 27 LEU HA H 4.403 0.006 . 193 1064 27 LEU HB2 H 1.726 0.009 . 194 1064 27 LEU HB3 H 1.726 0.009 . 195 1064 27 LEU HD1 H 0.93 0 . 196 1064 27 LEU HD2 H 0.93 0 . 197 1064 27 LEU CA C 56.523 0 . 198 1064 27 LEU CB C 42.149 0 . 199 1064 27 LEU N N 119.713 0.03 . 200 1065 28 GLU H H 7.738 0.009 . 201 1065 28 GLU HA H 4.128 0.015 . 202 1065 28 GLU HB2 H 1.999 0 . 203 1065 28 GLU HB3 H 1.999 0 . 204 1065 28 GLU HG2 H 2.17 0 . 205 1065 28 GLU HG3 H 2.17 0 . 206 1065 28 GLU CA C 58.474 0 . 207 1065 28 GLU CB C 29.51 0 . 208 1065 28 GLU N N 115.49 0.044 . 209 1066 29 GLU H H 8.268 0.008 . 210 1066 29 GLU HA H 4.076 0.009 . 211 1066 29 GLU HB2 H 2.122 0.023 . 212 1066 29 GLU HB3 H 1.947 0 . 213 1066 29 GLU HG2 H 2.37 0.002 . 214 1066 29 GLU HG3 H 2.37 0.002 . 215 1066 29 GLU CA C 59.676 0 . 216 1066 29 GLU CB C 28.992 0 . 217 1066 29 GLU N N 117.985 0.024 . 218 1067 30 ILE H H 7.57 0.006 . 219 1067 30 ILE HA H 3.634 0.011 . 220 1067 30 ILE HB H 2.194 0.022 . 221 1067 30 ILE HG12 H 1.718 0.008 . 222 1067 30 ILE HG13 H 1.718 0.008 . 223 1067 30 ILE HG2 H 1.055 0.013 . 224 1067 30 ILE HD1 H 0.898 0.014 . 225 1067 30 ILE CA C 64.892 0.056 . 226 1067 30 ILE CB C 37.318 0 . 227 1067 30 ILE N N 122.339 0.016 . 228 1068 31 ASP H H 8.723 0.006 . 229 1068 31 ASP HA H 4.238 0.01 . 230 1068 31 ASP HB2 H 2.377 0.004 . 231 1068 31 ASP HB3 H 3.116 0.007 . 232 1068 31 ASP CA C 57.531 0 . 233 1068 31 ASP CB C 39.914 0.048 . 234 1068 31 ASP N N 120.279 0.012 . 235 1069 32 ARG H H 8.015 0.007 . 236 1069 32 ARG HA H 3.938 0.01 . 237 1069 32 ARG HB2 H 1.907 0.002 . 238 1069 32 ARG HB3 H 1.907 0.002 . 239 1069 32 ARG HG2 H 1.61 0 . 240 1069 32 ARG HG3 H 1.61 0 . 241 1069 32 ARG HD2 H 3.126 0 . 242 1069 32 ARG HD3 H 3.126 0 . 243 1069 32 ARG CA C 59.786 0.026 . 244 1069 32 ARG CB C 30.287 0.022 . 245 1069 32 ARG N N 117.814 0.04 . 246 1070 33 ALA H H 7.947 0.015 . 247 1070 33 ALA HA H 4.149 0.007 . 248 1070 33 ALA HB H 1.559 0.004 . 249 1070 33 ALA CA C 54.926 0.08 . 250 1070 33 ALA CB C 18.604 0.021 . 251 1070 33 ALA N N 124.031 0.028 . 252 1071 34 LEU H H 7.849 0.007 . 253 1071 34 LEU HA H 4.246 0.019 . 254 1071 34 LEU HB2 H 1.813 0.007 . 255 1071 34 LEU HB3 H 1.813 0.007 . 256 1071 34 LEU HG H 1.594 0.017 . 257 1071 34 LEU HD1 H 0.771 0.012 . 258 1071 34 LEU HD2 H 0.771 0.012 . 259 1071 34 LEU CA C 54.939 0.011 . 260 1071 34 LEU CB C 43.258 0 . 261 1071 34 LEU N N 115.606 0.025 . 262 1072 35 GLY H H 7.799 0.007 . 263 1072 35 GLY HA2 H 3.982 0.001 . 264 1072 35 GLY HA3 H 3.982 0.001 . 265 1072 35 GLY CA C 45.761 0.002 . 266 1072 35 GLY N N 107.409 0.036 . 267 1073 36 ILE H H 8.026 0.009 . 268 1073 36 ILE HA H 3.805 0.002 . 269 1073 36 ILE HB H 1.726 0 . 270 1073 36 ILE HG12 H 1.202 0.019 . 271 1073 36 ILE HG13 H 1.202 0.019 . 272 1073 36 ILE HG2 H 0.741 0 . 273 1073 36 ILE HD1 H 1.039 0.002 . 274 1073 36 ILE CA C 64.733 0 . 275 1073 36 ILE N N 119.045 0.084 . 276 1074 37 PRO HA H 4.501 0 . 277 1074 37 PRO HD2 H 3.246 0 . 278 1074 37 PRO HD3 H 3.516 0.007 . 279 1075 38 GLU H H 7.959 0.007 . 280 1075 38 GLU HA H 4.087 0.022 . 281 1075 38 GLU HB2 H 2.341 0 . 282 1075 38 GLU HB3 H 2.173 0 . 283 1075 38 GLU HG2 H 2.671 0 . 284 1075 38 GLU HG3 H 2.848 0 . 285 1075 38 GLU CA C 59.28 0 . 286 1075 38 GLU CB C 28.643 0 . 287 1075 38 GLU N N 120.492 0.073 . 288 1076 39 LEU H H 7.946 0.008 . 289 1076 39 LEU HA H 4.173 0.006 . 290 1076 39 LEU HB2 H 1.751 0.01 . 291 1076 39 LEU HB3 H 1.751 0.01 . 292 1076 39 LEU HG H 1.585 0.012 . 293 1076 39 LEU HD1 H 0.847 0.011 . 294 1076 39 LEU HD2 H 0.847 0.011 . 295 1076 39 LEU CA C 56.461 0 . 296 1076 39 LEU CB C 42.42 0.076 . 297 1076 39 LEU N N 121.07 0.034 . 298 1077 40 VAL H H 7.634 0.009 . 299 1077 40 VAL HA H 3.989 0.005 . 300 1077 40 VAL HB H 2.097 0.008 . 301 1077 40 VAL HG1 H 0.907 0.006 . 302 1077 40 VAL HG2 H 0.907 0.006 . 303 1077 40 VAL CA C 63.165 0.077 . 304 1077 40 VAL CB C 32.25 0.027 . 305 1077 40 VAL N N 116.038 0.035 . 306 1078 41 ASN H H 8.077 0.012 . 307 1078 41 ASN HA H 4.712 0.014 . 308 1078 41 ASN HB2 H 2.774 0.01 . 309 1078 41 ASN HB3 H 2.872 0.002 . 310 1078 41 ASN CA C 53.705 0.056 . 311 1078 41 ASN CB C 38.938 0.027 . 312 1078 41 ASN N N 119.834 0.021 . 313 1079 42 GLN H H 8.175 0.008 . 314 1079 42 GLN HA H 4.32 0.001 . 315 1079 42 GLN HB2 H 2.033 0 . 316 1079 42 GLN HG2 H 2.4 0.001 . 317 1079 42 GLN CA C 56.489 0.071 . 318 1079 42 GLN CB C 29.14 0.06 . 319 1079 42 GLN N N 119.811 0.007 . 320 1080 43 GLY H H 8.363 0.008 . 321 1080 43 GLY HA2 H 3.954 0.003 . 322 1080 43 GLY HA3 H 3.954 0.003 . 323 1080 43 GLY CA C 45.598 0.004 . 324 1080 43 GLY N N 109.896 0.012 . 325 1081 44 GLN H H 7.857 0.008 . 326 1081 44 GLN HA H 4.174 0.001 . 327 1081 44 GLN HB2 H 1.927 0 . 328 1081 44 GLN HB3 H 1.927 0 . 329 1081 44 GLN HG2 H 2.271 0 . 330 1081 44 GLN HG3 H 2.271 0 . 331 1081 44 GLN CA C 57.308 0 . 332 1081 44 GLN CB C 30.328 0 . 333 1081 44 GLN N N 124.69 0.009 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D 1H-1H NOESY' '2D TROSY' '3D HNCO' 2JHNHA '3D TOCSY' 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 2061 2 SER CA C 58.61 0 . 2 2061 2 SER CB C 64.295 0 . 3 2062 3 ILE H H 8.485 0.004 . 4 2062 3 ILE HA H 4.064 0.005 . 5 2062 3 ILE HB H 1.705 0.021 . 6 2062 3 ILE HG2 H 0.866 0.01 . 7 2062 3 ILE HD1 H 0.83 0.023 . 8 2062 3 ILE CA C 61.028 0.007 . 9 2062 3 ILE CB C 39.352 0.056 . 10 2062 3 ILE CD1 C 13.769 0.013 . 11 2062 3 ILE N N 123.165 0.036 . 12 2063 4 SER H H 8.578 0.006 . 13 2063 4 SER HA H 4.762 0.005 . 14 2063 4 SER HB2 H 4.096 0.013 . 15 2063 4 SER HB3 H 3.894 0.008 . 16 2063 4 SER CA C 55.711 0 . 17 2063 4 SER CB C 63.463 0.045 . 18 2063 4 SER N N 122.846 0.043 . 19 2064 5 PRO HA H 4.265 0.002 . 20 2064 5 PRO HB2 H 2.021 0 . 21 2064 5 PRO HB3 H 2.021 0 . 22 2064 5 PRO HG2 H 2.301 0 . 23 2064 5 PRO HG3 H 2.301 0 . 24 2064 5 PRO CA C 64.859 0.026 . 25 2064 5 PRO CB C 31.861 0 . 26 2065 6 SER H H 8.007 0.008 . 27 2065 6 SER HA H 4.248 0.007 . 28 2065 6 SER HB2 H 3.919 0.011 . 29 2065 6 SER HB3 H 3.874 0.014 . 30 2065 6 SER CA C 60.645 0.095 . 31 2065 6 SER CB C 62.665 0.044 . 32 2065 6 SER N N 113.057 0.052 . 33 2066 7 ALA H H 7.713 0.009 . 34 2066 7 ALA HA H 4.252 0.009 . 35 2066 7 ALA HB H 1.416 0.008 . 36 2066 7 ALA CA C 54.987 0.144 . 37 2066 7 ALA CB C 18.654 0.009 . 38 2066 7 ALA N N 125.771 0.053 . 39 2067 8 LEU H H 7.803 0.004 . 40 2067 8 LEU HA H 3.932 0.02 . 41 2067 8 LEU HB2 H 1.699 0.005 . 42 2067 8 LEU HB3 H 1.699 0.005 . 43 2067 8 LEU HG H 1.423 0.018 . 44 2067 8 LEU HD1 H 0.887 0.017 . 45 2067 8 LEU HD2 H 0.887 0.017 . 46 2067 8 LEU CA C 58.367 0.152 . 47 2067 8 LEU CB C 42.261 0.045 . 48 2067 8 LEU N N 117.859 0.06 . 49 2068 9 GLN H H 8.34 0.007 . 50 2068 9 GLN HA H 3.985 0.012 . 51 2068 9 GLN HB2 H 2.188 0 . 52 2068 9 GLN HB3 H 2.188 0 . 53 2068 9 GLN HG2 H 2.455 0 . 54 2068 9 GLN HG3 H 2.455 0 . 55 2068 9 GLN CA C 59.521 0 . 56 2068 9 GLN CB C 28.12 0 . 57 2068 9 GLN N N 117.822 0.144 . 58 2069 10 ASP H H 8.319 0.003 . 59 2069 10 ASP HA H 4.444 0.005 . 60 2069 10 ASP HB2 H 2.873 0.006 . 61 2069 10 ASP HB3 H 2.616 0.005 . 62 2069 10 ASP CA C 57.28 0.07 . 63 2069 10 ASP CB C 40.108 0.026 . 64 2069 10 ASP N N 120.686 0.04 . 65 2070 11 LEU H H 8.729 0.005 . 66 2070 11 LEU HA H 3.982 0.007 . 67 2070 11 LEU HB2 H 1.667 0 . 68 2070 11 LEU HB3 H 1.667 0 . 69 2070 11 LEU HD1 H 0.897 0 . 70 2070 11 LEU HD2 H 0.749 0 . 71 2070 11 LEU CA C 58.603 0 . 72 2070 11 LEU CB C 41.27 0 . 73 2070 11 LEU N N 123.727 0.03 . 74 2071 12 LEU H H 8.493 0.004 . 75 2071 12 LEU HA H 3.843 0.021 . 76 2071 12 LEU HB2 H 1.908 0 . 77 2071 12 LEU HB3 H 1.821 0 . 78 2071 12 LEU HG H 1.667 0 . 79 2071 12 LEU HD1 H 0.89 0 . 80 2071 12 LEU HD2 H 0.89 0 . 81 2071 12 LEU CA C 58.754 0 . 82 2071 12 LEU CB C 41.642 0 . 83 2071 12 LEU N N 119.249 0.025 . 84 2072 13 ARG H H 8.052 0.007 . 85 2072 13 ARG HA H 3.935 0.004 . 86 2072 13 ARG HB2 H 1.949 0 . 87 2072 13 ARG HB3 H 1.949 0 . 88 2072 13 ARG CA C 59.477 0.052 . 89 2072 13 ARG CB C 30.114 0.007 . 90 2072 13 ARG N N 116.76 0.048 . 91 2073 14 THR H H 8.128 0.004 . 92 2073 14 THR HA H 3.947 0.008 . 93 2073 14 THR HB H 4.148 0.003 . 94 2073 14 THR HG1 H 5.053 0 . 95 2073 14 THR HG2 H 1.269 0.006 . 96 2073 14 THR CA C 66.979 0.062 . 97 2073 14 THR CB C 68.516 0.085 . 98 2073 14 THR N N 116.17 0.024 . 99 2074 15 LEU H H 8.7 0.005 . 100 2074 15 LEU HA H 3.947 0.002 . 101 2074 15 LEU HB2 H 1.993 0 . 102 2074 15 LEU HB3 H 1.858 0 . 103 2074 15 LEU HG H 1.479 0 . 104 2074 15 LEU HD1 H 0.913 0 . 105 2074 15 LEU HD2 H 0.913 0 . 106 2074 15 LEU CA C 57.499 0 . 107 2074 15 LEU CB C 42.7 0 . 108 2074 15 LEU N N 122.5 0.016 . 109 2075 16 LYS H H 7.391 0.006 . 110 2075 16 LYS HA H 4.285 0.002 . 111 2075 16 LYS HB2 H 2.022 0 . 112 2075 16 LYS HB3 H 2.022 0 . 113 2075 16 LYS HG2 H 1.451 0 . 114 2075 16 LYS HG3 H 1.451 0 . 115 2075 16 LYS HD2 H 1.712 0 . 116 2075 16 LYS HD3 H 1.712 0 . 117 2075 16 LYS CA C 57.093 0 . 118 2075 16 LYS CB C 32.754 0 . 119 2075 16 LYS N N 116.362 0.04 . 120 2076 17 SER H H 8.341 0.006 . 121 2076 17 SER HA H 4.242 0.019 . 122 2076 17 SER HB2 H 3.896 0.006 . 123 2076 17 SER HB3 H 3.787 0.004 . 124 2076 17 SER CA C 59.609 0 . 125 2076 17 SER CB C 63.439 0.024 . 126 2076 17 SER N N 116.915 0.051 . 127 2077 18 PRO HD2 H 3.617 0.002 . 128 2078 19 SER H H 7.39 0.006 . 129 2078 19 SER HA H 4.759 0.013 . 130 2078 19 SER HB2 H 4.125 0.012 . 131 2078 19 SER HB3 H 4.032 0.005 . 132 2078 19 SER CA C 58.039 0 . 133 2078 19 SER CB C 62.966 0 . 134 2078 19 SER N N 117.958 0.066 . 135 2079 20 SER H H 7.879 0.003 . 136 2079 20 SER HA H 4.877 0.014 . 137 2079 20 SER HB2 H 4.212 0 . 138 2079 20 SER HB3 H 4.212 0 . 139 2079 20 SER CA C 57.233 0 . 140 2079 20 SER CB C 63.353 0 . 141 2079 20 SER N N 120.326 0.044 . 142 2081 22 GLN H H 8.218 0.003 . 143 2081 22 GLN HA H 4.068 0.002 . 144 2081 22 GLN HB2 H 2.052 0 . 145 2081 22 GLN HB3 H 2.052 0 . 146 2081 22 GLN HG2 H 2.444 0 . 147 2081 22 GLN HG3 H 2.444 0 . 148 2081 22 GLN CA C 59.392 0 . 149 2081 22 GLN CB C 27.872 0 . 150 2081 22 GLN N N 116.818 0.036 . 151 2082 23 GLN H H 8.042 0.005 . 152 2082 23 GLN HA H 3.996 0.02 . 153 2082 23 GLN HG2 H 2.305 0 . 154 2082 23 GLN HG3 H 2.305 0 . 155 2082 23 GLN CA C 55.573 0 . 156 2082 23 GLN CB C 28.54 0 . 157 2082 23 GLN N N 116.222 0.056 . 158 2083 24 GLN H H 8.049 0.004 . 159 2083 24 GLN HA H 3.985 0.006 . 160 2083 24 GLN HB2 H 2.035 0 . 161 2083 24 GLN HB3 H 2.035 0 . 162 2083 24 GLN HG2 H 2.578 0 . 163 2083 24 GLN HG3 H 2.578 0 . 164 2083 24 GLN CA C 59.521 0 . 165 2083 24 GLN CB C 26.961 0 . 166 2083 24 GLN N N 124.722 0.017 . 167 2084 25 GLN H H 7.871 0.003 . 168 2084 25 GLN HA H 3.896 0.005 . 169 2084 25 GLN HB2 H 2.158 0 . 170 2084 25 GLN HB3 H 2.158 0 . 171 2084 25 GLN HG2 H 2.417 0 . 172 2084 25 GLN HG3 H 2.417 0 . 173 2084 25 GLN CA C 58.63 0 . 174 2084 25 GLN CB C 28.112 0 . 175 2084 25 GLN N N 117.237 0.032 . 176 2085 26 GLN H H 8.003 0.006 . 177 2085 26 GLN HA H 4.121 0.005 . 178 2085 26 GLN HB2 H 2.117 0.01 . 179 2085 26 GLN HB3 H 2.122 0.006 . 180 2085 26 GLN HG2 H 2.471 0.014 . 181 2085 26 GLN HG3 H 2.334 0.012 . 182 2085 26 GLN CA C 59.302 0.051 . 183 2085 26 GLN CB C 28.28 0.074 . 184 2085 26 GLN N N 119.626 0.024 . 185 2086 27 VAL H H 8.08 0.008 . 186 2086 27 VAL HA H 3.293 0.007 . 187 2086 27 VAL HB H 2.242 0.004 . 188 2086 27 VAL HG1 H 0.978 0.01 . 189 2086 27 VAL HG2 H 0.64 0.006 . 190 2086 27 VAL CA C 67.67 0.111 . 191 2086 27 VAL CB C 31.334 0.032 . 192 2086 27 VAL CG1 C 23.411 0.002 . 193 2086 27 VAL CG2 C 21.287 0.007 . 194 2086 27 VAL N N 119.469 0.055 . 195 2087 28 LEU H H 7.962 0.007 . 196 2087 28 LEU HA H 3.695 0.007 . 197 2087 28 LEU HB2 H 1.824 0.008 . 198 2087 28 LEU HB3 H 1.412 0.007 . 199 2087 28 LEU HD1 H 0.806 0.006 . 200 2087 28 LEU HD2 H 0.63 0 . 201 2087 28 LEU CA C 58.717 0 . 202 2087 28 LEU CB C 41.318 0.022 . 203 2087 28 LEU CD1 C 23.868 0 . 204 2087 28 LEU N N 118.2 0.058 . 205 2088 29 ASN H H 8.467 0.006 . 206 2088 29 ASN HA H 4.381 0.006 . 207 2088 29 ASN HB2 H 2.923 0.007 . 208 2088 29 ASN HB3 H 2.819 0.006 . 209 2088 29 ASN CA C 56.127 0.034 . 210 2088 29 ASN CB C 37.927 0.036 . 211 2088 29 ASN N N 117.457 0.021 . 212 2089 30 ILE H H 8.049 0.009 . 213 2089 30 ILE HA H 3.678 0.006 . 214 2089 30 ILE HB H 1.867 0.014 . 215 2089 30 ILE HG12 H 1.015 0.004 . 216 2089 30 ILE HG13 H 1.015 0.004 . 217 2089 30 ILE HG2 H 0.9 0 . 218 2089 30 ILE HD1 H 0.739 0.006 . 219 2089 30 ILE CA C 65.64 0.077 . 220 2089 30 ILE CB C 38.406 0.068 . 221 2089 30 ILE CG1 C 27.949 0.019 . 222 2089 30 ILE CD1 C 14.272 0.003 . 223 2089 30 ILE N N 122.166 0.051 . 224 2090 31 LEU H H 8.257 0.01 . 225 2090 31 LEU HA H 3.868 0.009 . 226 2090 31 LEU HB2 H 1.812 0.002 . 227 2090 31 LEU HB3 H 1.812 0.002 . 228 2090 31 LEU HG H 1.652 0 . 229 2090 31 LEU HD1 H 0.516 0.006 . 230 2090 31 LEU HD2 H 0.003 0.005 . 231 2090 31 LEU CA C 58.642 0 . 232 2090 31 LEU CB C 41.047 0 . 233 2090 31 LEU CD1 C 22.28 0 . 234 2090 31 LEU CD2 C 25.95 0 . 235 2090 31 LEU N N 118.924 0.031 . 236 2091 32 LYS H H 8.657 0.005 . 237 2091 32 LYS HA H 3.904 0.002 . 238 2091 32 LYS HB2 H 1.847 0 . 239 2091 32 LYS HB3 H 1.847 0 . 240 2091 32 LYS HD2 H 1.583 0 . 241 2091 32 LYS HD3 H 1.583 0 . 242 2091 32 LYS CA C 59.178 0 . 243 2091 32 LYS CB C 32.18 0.001 . 244 2091 32 LYS N N 116.317 0.023 . 245 2092 33 SER H H 7.469 0.006 . 246 2092 33 SER HA H 4.516 0.007 . 247 2092 33 SER HB2 H 3.995 0.006 . 248 2092 33 SER HB3 H 3.995 0.006 . 249 2092 33 SER CA C 59.352 0.077 . 250 2092 33 SER CB C 64.464 0.043 . 251 2092 33 SER N N 111.371 0.024 . 252 2093 34 ASN H H 7.376 0.008 . 253 2093 34 ASN HA H 5.331 0.006 . 254 2093 34 ASN HB2 H 2.793 0.011 . 255 2093 34 ASN HB3 H 2.593 0.012 . 256 2093 34 ASN CA C 51.793 0.07 . 257 2093 34 ASN CB C 41.462 0 . 258 2093 34 ASN N N 118.379 0.037 . 259 2094 35 PRO HA H 4.739 0.007 . 260 2094 35 PRO HB2 H 2.061 0.011 . 261 2094 35 PRO HB3 H 2.061 0.011 . 262 2094 35 PRO HD2 H 3.917 0.005 . 263 2094 35 PRO HD3 H 3.617 0.005 . 264 2094 35 PRO CA C 66.047 0 . 265 2094 35 PRO CD C 50.398 0.016 . 266 2095 36 GLN H H 8.971 0.005 . 267 2095 36 GLN CA C 59.242 0.045 . 268 2095 36 GLN CB C 28.281 0.028 . 269 2095 36 GLN N N 117.975 0.042 . 270 2096 37 LEU H H 7.862 0.006 . 271 2096 37 LEU HA H 4.225 0.012 . 272 2096 37 LEU HB2 H 1.857 0.007 . 273 2096 37 LEU HB3 H 1.857 0.007 . 274 2096 37 LEU HG H 1.699 0.003 . 275 2096 37 LEU HD1 H 0.857 0.01 . 276 2096 37 LEU HD2 H 0.857 0.01 . 277 2096 37 LEU CA C 57.229 0 . 278 2096 37 LEU CB C 41.534 0 . 279 2096 37 LEU N N 121.939 0.109 . 280 2097 38 MET H H 8.123 0.006 . 281 2097 38 MET HA H 3.979 0.015 . 282 2097 38 MET HB2 H 1.944 0 . 283 2097 38 MET HB3 H 1.944 0 . 284 2097 38 MET CA C 59.832 0 . 285 2097 38 MET CB C 32.289 0 . 286 2097 38 MET N N 120.571 0.029 . 287 2098 39 ALA H H 8.043 0.004 . 288 2098 39 ALA HA H 4.115 0.011 . 289 2098 39 ALA HB H 1.517 0.006 . 290 2098 39 ALA CA C 55.282 0.049 . 291 2098 39 ALA CB C 17.903 0.022 . 292 2098 39 ALA N N 119.131 0.023 . 293 2099 40 ALA H H 7.546 0.006 . 294 2099 40 ALA HA H 4.19 0.004 . 295 2099 40 ALA HB H 1.525 0.006 . 296 2099 40 ALA CA C 55.171 0.074 . 297 2099 40 ALA CB C 17.831 0.07 . 298 2099 40 ALA N N 120.897 0.021 . 299 2100 41 PHE H H 8.652 0.01 . 300 2100 41 PHE HA H 3.815 0.006 . 301 2100 41 PHE HB2 H 3.466 0.011 . 302 2100 41 PHE HB3 H 2.899 0.01 . 303 2100 41 PHE HD1 H 6.905 0.008 . 304 2100 41 PHE HD2 H 6.905 0.008 . 305 2100 41 PHE CA C 61.909 0.099 . 306 2100 41 PHE CB C 40.822 0 . 307 2100 41 PHE N N 120.275 0.061 . 308 2101 42 ILE H H 8.74 0.007 . 309 2101 42 ILE HA H 3.517 0.021 . 310 2101 42 ILE HB H 1.943 0.013 . 311 2101 42 ILE HG12 H 1.072 0 . 312 2101 42 ILE HG13 H 1.072 0 . 313 2101 42 ILE HG2 H 0.899 0.006 . 314 2101 42 ILE HD1 H 0.961 0.003 . 315 2101 42 ILE CA C 66.213 0 . 316 2101 42 ILE CB C 38.298 0.059 . 317 2101 42 ILE CD1 C 13.631 0.002 . 318 2101 42 ILE N N 118.08 0.041 . 319 2102 43 LYS H H 8.077 0.017 . 320 2103 44 GLN H H 7.682 0.008 . 321 2103 44 GLN HA H 4.041 0.008 . 322 2103 44 GLN HB2 H 1.914 0.016 . 323 2103 44 GLN HB3 H 1.953 0.023 . 324 2103 44 GLN HG2 H 2.297 0 . 325 2103 44 GLN HG3 H 2.309 0.012 . 326 2103 44 GLN CA C 58.482 0.07 . 327 2103 44 GLN CB C 28.531 0 . 328 2103 44 GLN N N 116.104 0.05 . 329 2104 45 ARG H H 8.256 0 . 330 2105 46 THR H H 8.058 0.004 . 331 2105 46 THR HA H 3.949 0.008 . 332 2105 46 THR HB H 4.263 0.004 . 333 2105 46 THR HG2 H 1.242 0.003 . 334 2105 46 THR CA C 65.882 0 . 335 2105 46 THR CB C 69.496 0.067 . 336 2105 46 THR N N 111.626 0.032 . 337 2106 47 ALA H H 7.211 0.014 . 338 2106 47 ALA HA H 4.196 0.005 . 339 2106 47 ALA HB H 1.431 0.004 . 340 2106 47 ALA CA C 53.923 0.017 . 341 2106 47 ALA CB C 18.632 0.027 . 342 2106 47 ALA N N 121.619 0.065 . 343 2107 48 LYS H H 7.624 0.006 . 344 2107 48 LYS HA H 4.136 0.007 . 345 2107 48 LYS HB2 H 1.639 0.004 . 346 2107 48 LYS HB3 H 1.639 0.004 . 347 2107 48 LYS HG2 H 1.181 0 . 348 2107 48 LYS HG3 H 1.174 0 . 349 2107 48 LYS HD2 H 1.435 0 . 350 2107 48 LYS HD3 H 1.435 0 . 351 2107 48 LYS CA C 56.171 0.087 . 352 2107 48 LYS CB C 31.675 0.051 . 353 2107 48 LYS N N 116.126 0.018 . 354 2108 49 TYR H H 7.825 0.012 . 355 2108 49 TYR HA H 4.493 0.008 . 356 2108 49 TYR HB2 H 3.251 0.008 . 357 2108 49 TYR HB3 H 2.72 0.007 . 358 2108 49 TYR CA C 59.043 0 . 359 2108 49 TYR CB C 39.511 0.032 . 360 2108 49 TYR N N 118.686 0.065 . 361 2109 50 VAL H H 7.197 0.015 . 362 2109 50 VAL HA H 4.039 0.005 . 363 2109 50 VAL HB H 2.109 0.004 . 364 2109 50 VAL HG1 H 0.91 0.006 . 365 2109 50 VAL HG2 H 0.91 0.006 . 366 2109 50 VAL CA C 63.661 0.072 . 367 2109 50 VAL CB C 33.205 0.021 . 368 2109 50 VAL CG2 C 21.57 0 . 369 2109 50 VAL N N 122.813 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 C H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 34189 >> _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 N >># INAME 2 H >># INAME 3 HN >># SPECTRUM N15NOESY N H HN >> 1 123.107 8.828 8.823 1 U 8.529E+08 0.000E+00 a 0 18 19 19 >> 3 122.335 8.729 7.572 1 U 1.232E+08 0.000E+00 a 0 451 473 452 >> 4 120.277 8.729 8.722 1 U 9.399E+08 0.000E+00 a 0 472 473 473 >> 6 117.826 8.729 8.018 1 U 1.059E+08 0.000E+00 a 0 485 473 486 >> 10 121.885 8.602 8.599 1 U 1.693E+09 0.000E+00 a 0 195 196 196 >> 14 114.911 8.594 8.347 1 U 7.033E+07 0.000E+00 a 0 374 389 375 >> 16 110.377 8.605 8.601 1 U 5.564E+08 0.000E+00 a 0 388 389 389 >> 22 109.995 8.508 8.506 1 U 1.150E+09 0.000E+00 a 0 35 36 36 >> 24 121.851 8.478 8.475 1 U 8.261E+08 0.000E+00 a 0 160 161 161 >> 27 120.545 8.456 8.456 1 U 9.814E+08 0.000E+00 a 0 182 183 183 >> 30 119.213 8.455 8.018 1 U 2.006E+08 0.000E+00 a 0 138 161 139 >> 31 118.175 8.460 8.466 1 U 1.556E+09 0.000E+00 a 0 236 237 237 >> 32 121.803 8.442 7.993 1 U 4.438E+07 0.000E+00 a 0 0 161 129 >> 33 121.420 8.449 8.246 1 U 3.084E+08 0.000E+00 a 0 72 62 73 >> 34 117.095 8.443 8.442 1 U 4.939E+08 0.000E+00 a 0 61 62 62 >> 36 121.335 8.405 8.397 1 U 1.607E+09 0.000E+00 a 0 214 215 215 >> 40 109.893 8.370 8.367 1 U 3.779E+09 0.000E+00 a 0 678 679 679 >> 42 124.674 8.358 7.857 1 U 6.957E+07 0.000E+00 a 0 685 679 686 >> 43 123.277 8.350 8.346 1 U 1.784E+09 0.000E+00 a 0 7 8 8 >> 44 122.736 8.364 7.978 1 U 3.394E+08 0.000E+00 a 0 0 254 268 >> 47 117.525 8.369 8.364 1 U 1.450E+09 0.000E+00 a 0 253 254 254 >> 50 115.860 8.354 8.351 1 U 8.463E+08 0.000E+00 a 0 289 290 290 >> 51 114.897 8.351 8.348 1 U 8.393E+08 0.000E+00 a 0 374 375 375 >> 53 112.991 8.351 7.725 1 U 1.817E+08 0.000E+00 a 0 311 290 312 >> 54 110.374 8.345 8.601 1 U 7.226E+07 0.000E+00 a 0 388 375 389 >> 55 124.859 8.338 8.105 1 U 9.091E+07 0.000E+00 a 0 364 375 365 >> 57 122.732 8.339 8.333 1 U 1.226E+09 0.000E+00 a 0 351 352 352 >> 64 122.340 8.271 7.571 1 U 1.317E+08 0.000E+00 a 0 0 435 452 >> 68 117.997 8.270 8.268 1 U 1.311E+09 0.000E+00 a 0 434 435 435 >> 70 121.422 8.249 8.246 1 U 2.481E+09 0.000E+00 a 0 72 73 73 >> 74 119.884 8.239 8.234 1 U 2.800E+09 0.000E+00 a 0 42 43 43 >> 75 119.725 8.254 7.753 1 U 1.519E+08 0.000E+00 a 0 0 435 396 >> 84 119.814 8.186 8.179 1 U 3.401E+09 0.000E+00 a 0 659 660 660 >> 92 124.856 8.107 8.105 1 U 7.627E+08 0.000E+00 a 0 364 365 365 >> 95 118.825 8.102 8.102 1 U 2.851E+09 0.000E+00 a 0 102 103 103 >> 96 114.882 8.108 8.349 1 U 5.222E+07 0.000E+00 a 0 374 365 375 >> 99 123.280 8.086 8.346 1 U 1.315E+08 0.000E+00 a 0 7 0 8 >> 100 119.829 8.083 8.078 1 U 1.559E+09 0.000E+00 a 0 644 645 645 >> 105 120.278 8.015 8.723 1 U 1.229E+08 0.000E+00 a 0 0 486 473 >> 107 119.179 8.018 8.020 1 U 1.999E+09 0.000E+00 a 0 138 139 139 >> 108 107.397 8.019 7.801 1 U 2.279E+08 0.000E+00 a 0 543 551 544 >> 110 122.747 8.008 8.333 1 U 3.491E+07 0.000E+00 a 0 0 338 352 >> 114 121.822 8.000 7.996 1 U 3.210E+09 0.000E+00 a 0 128 129 129 >> 117 119.417 7.998 7.339 1 U 4.074E+07 0.000E+00 a 0 0 338 323 >> 121 117.812 8.013 8.018 1 U 1.351E+09 0.000E+00 a 0 485 486 486 >> 124 117.384 8.006 8.007 1 U 4.478E+08 0.000E+00 a 0 337 338 338 >> 126 122.734 7.979 7.978 1 U 1.542E+09 0.000E+00 a 0 267 268 268 >> 127 121.426 7.973 8.247 1 U 3.044E+08 0.000E+00 a 0 0 0 73 >> 130 120.467 7.963 7.963 1 U 2.302E+09 0.000E+00 a 0 587 588 588 >> 132 117.530 7.977 8.365 1 U 1.850E+08 0.000E+00 a 0 253 268 254 >> 133 116.027 7.963 7.632 1 U 1.456E+08 0.000E+00 a 0 626 605 627 >> 134 115.846 7.982 8.351 1 U 1.138E+08 0.000E+00 a 0 289 268 290 >> 140 124.037 7.947 7.947 1 U 1.805E+09 0.000E+00 a 0 511 512 512 >> 143 121.068 7.949 7.949 1 U 1.893E+09 0.000E+00 a 0 604 605 605 >> 147 115.497 7.949 7.741 1 U 8.134E+07 0.000E+00 a 0 417 0 418 >> 149 121.831 7.910 8.473 1 U 2.908E+07 0.000E+00 a 0 160 210 161 >> 164 124.699 7.861 7.863 1 U 1.348E+10 0.000E+00 a 0 685 686 686 >> 172 115.623 7.851 7.853 1 U 1.349E+09 0.000E+00 a 0 521 522 522 >> 174 109.883 7.866 8.367 1 U 6.127E+07 0.000E+00 a 0 678 686 679 >> 179 119.064 7.819 8.028 1 U 1.776E+08 0.000E+00 a 0 550 544 551 >> 183 107.393 7.805 7.801 1 U 1.671E+09 0.000E+00 a 0 543 544 544 >> 186 122.735 7.752 7.979 1 U 4.874E+07 0.000E+00 a 0 267 312 268 >> 188 119.888 7.753 8.232 1 U 1.391E+08 0.000E+00 a 0 0 57 43 >> 190 119.726 7.755 7.754 1 U 8.372E+08 0.000E+00 a 0 395 396 396 >> 193 112.357 7.742 7.508 1 U 5.738E+07 0.000E+00 a 0 0 0 0 >> 194 110.371 7.762 8.598 1 U 7.221E+07 0.000E+00 a 0 388 396 389 >> 195 119.407 7.724 7.337 1 U 1.172E+08 0.000E+00 a 0 0 312 323 >> 196 115.891 7.733 8.352 1 U 9.750E+07 0.000E+00 a 0 289 312 290 >> 197 115.512 7.740 7.743 1 U 4.827E+08 0.000E+00 a 0 417 418 418 >> 198 112.992 7.726 7.726 1 U 1.413E+09 0.000E+00 a 0 311 312 312 >> 199 121.068 7.650 7.947 1 U 2.781E+08 0.000E+00 a 0 604 627 605 >> 200 119.821 7.639 8.078 1 U 1.280E+08 0.000E+00 a 0 644 627 645 >> 201 116.032 7.636 7.634 1 U 1.280E+09 0.000E+00 a 0 626 627 627 >> 215 122.342 7.576 7.572 1 U 7.084E+08 0.000E+00 a 0 451 452 452 >> 216 120.276 7.576 8.722 1 U 1.537E+08 0.000E+00 a 0 472 452 473 >> 225 118.010 7.565 8.268 1 U 1.436E+08 0.000E+00 a 0 434 452 435 >> 226 117.812 7.571 8.018 1 U 3.489E+07 0.000E+00 a 0 485 452 486 >> 270 119.413 7.340 7.338 1 U 7.770E+08 0.000E+00 a 0 322 323 323 >> 271 117.359 7.342 8.009 1 U 5.309E+07 0.000E+00 a 0 337 323 338 >> 272 112.998 7.344 7.726 1 U 1.637E+08 0.000E+00 a 0 311 323 312 >> 355 119.417 4.803 7.337 1 U 9.993E+07 0.000E+00 a 0 322 325 323 >> 356 117.360 4.798 8.007 1 U 1.900E+08 0.000E+00 a 0 337 342 338 >> 362 122.727 4.772 8.332 1 U 2.872E+08 0.000E+00 a 0 351 342 352 >> 366 114.900 4.779 8.348 1 U 1.013E+08 0.000E+00 a 0 374 379 375 >> 372 110.381 4.775 8.602 1 U 5.751E+07 0.000E+00 a 0 388 379 389 >> 378 119.820 4.733 8.180 1 U 2.847E+08 0.000E+00 a 0 659 647 660 >> 379 119.830 4.711 8.077 1 U 1.587E+08 0.000E+00 a 0 644 647 645 >> 381 123.281 4.656 8.347 1 U 1.951E+08 0.000E+00 a 0 7 10 8 >> 382 124.856 4.649 8.105 1 U 1.385E+08 0.000E+00 a 0 364 354 365 >> 386 123.117 4.546 8.824 1 U 8.875E+07 0.000E+00 a 0 18 0 19 >> 389 121.421 4.503 8.246 1 U 2.169E+08 0.000E+00 a 0 72 75 73 >> 390 120.456 4.501 7.962 1 U 8.018E+07 0.000E+00 a 0 587 574 588 >> 391 118.171 4.497 8.466 1 U 8.989E+07 0.000E+00 a 0 236 0 237 >> 393 122.724 4.630 8.333 1 U 2.771E+08 0.000E+00 a 0 351 354 352 >> 394 119.736 4.409 7.752 1 U 6.939E+07 0.000E+00 a 0 395 398 396 >> 395 117.094 4.415 8.442 1 U 2.429E+08 0.000E+00 a 0 61 64 62 >> 396 122.348 4.397 7.573 1 U 3.965E+07 0.000E+00 a 0 451 398 452 >> 397 119.893 4.404 8.236 1 U 1.585E+08 0.000E+00 a 0 42 45 43 >> 398 121.855 4.365 8.476 1 U 5.733E+07 0.000E+00 a 0 160 163 161 >> 402 123.098 4.321 8.827 1 U 4.072E+07 0.000E+00 a 0 18 21 19 >> 403 119.807 4.321 8.179 1 U 1.831E+08 0.000E+00 a 0 659 662 660 >> 404 118.175 4.297 8.465 1 U 1.830E+08 0.000E+00 a 0 236 239 237 >> 406 109.897 4.320 8.366 1 U 1.841E+08 0.000E+00 a 0 678 662 679 >> 408 115.627 4.267 7.853 1 U 1.539E+08 0.000E+00 a 0 521 524 522 >> 409 112.993 4.277 7.726 1 U 1.810E+08 0.000E+00 a 0 311 314 312 >> 410 124.867 4.257 8.102 1 U 8.326E+07 0.000E+00 a 0 364 367 365 >> 411 123.278 4.259 8.346 1 U 4.303E+08 0.000E+00 a 0 7 14 8 >> 412 120.281 4.246 8.722 1 U 1.263E+08 0.000E+00 a 0 472 475 473 >> 413 119.416 4.247 7.343 1 U 5.542E+07 0.000E+00 a 0 322 314 323 >> 414 117.364 4.250 8.006 1 U 1.246E+08 0.000E+00 a 0 337 340 338 >> 415 115.857 4.240 8.352 1 U 6.076E+07 0.000E+00 a 0 289 0 290 >> 416 114.897 4.252 8.349 1 U 3.397E+08 0.000E+00 a 0 374 377 375 >> 419 107.394 4.248 7.800 1 U 1.137E+08 0.000E+00 a 0 543 524 544 >> 420 121.821 4.226 7.996 1 U 2.657E+08 0.000E+00 a 0 128 131 129 >> 421 121.418 4.226 8.247 1 U 1.262E+08 0.000E+00 a 0 72 0 73 >> 422 119.751 4.232 7.757 1 U 6.179E+07 0.000E+00 a 0 395 377 396 >> 424 117.526 4.237 8.365 1 U 3.195E+08 0.000E+00 a 0 253 258 254 >> 426 119.907 4.207 8.232 1 U 1.314E+08 0.000E+00 a 0 42 0 43 >> 430 124.685 4.176 7.860 1 U 1.116E+08 0.000E+00 a 0 685 688 686 >> 431 122.736 4.184 7.978 1 U 3.002E+08 0.000E+00 a 0 267 270 268 >> 432 121.068 4.165 7.949 1 U 2.771E+08 0.000E+00 a 0 604 607 605 >> 433 116.034 4.176 7.635 1 U 8.932E+07 0.000E+00 a 0 626 607 627 >> 434 124.034 4.144 7.947 1 U 1.931E+08 0.000E+00 a 0 511 514 512 >> 437 121.862 4.143 8.475 1 U 1.185E+08 0.000E+00 a 0 160 0 161 >> 438 115.509 4.143 7.743 1 U 6.696E+07 0.000E+00 a 0 417 420 418 >> 439 122.317 4.082 7.570 1 U 5.148E+07 0.000E+00 a 0 451 437 452 >> 443 117.986 4.081 8.269 1 U 1.424E+08 0.000E+00 a 0 434 437 435 >> 444 117.809 4.099 8.018 1 U 9.672E+07 0.000E+00 a 0 485 437 486 >> 445 120.464 4.065 7.963 1 U 3.454E+08 0.000E+00 a 0 587 590 588 >> 449 121.427 4.015 8.246 1 U 1.504E+08 0.000E+00 a 0 72 0 73 >> 450 121.335 4.009 8.397 1 U 3.098E+08 0.000E+00 a 0 214 217 215 >> 451 120.542 4.004 8.455 1 U 1.787E+08 0.000E+00 a 0 182 185 183 >> 452 119.726 4.020 7.755 1 U 8.212E+07 0.000E+00 a 0 395 393 396 >> 453 119.174 4.020 8.021 1 U 2.265E+08 0.000E+00 a 0 138 141 139 >> 455 115.862 4.004 8.352 1 U 1.085E+08 0.000E+00 a 0 289 292 290 >> 456 110.373 4.010 8.600 1 U 2.332E+08 0.000E+00 a 0 388 393 389 >> 457 107.905 4.007 7.823 1 U 7.756E+07 0.000E+00 a 0 0 0 0 >> 458 119.903 3.977 8.234 1 U 2.499E+08 0.000E+00 a 0 42 40 43 >> 459 119.859 3.975 8.180 1 U 4.842E+07 0.000E+00 a 0 0 0 0 >> 460 119.838 3.990 8.078 1 U 1.282E+08 0.000E+00 a 0 644 629 645 >> 462 116.031 3.985 7.634 1 U 9.648E+07 0.000E+00 a 0 626 629 627 >> 463 109.996 3.974 8.506 1 U 1.885E+08 0.000E+00 a 0 35 40 36 >> 465 107.393 3.981 7.801 1 U 5.385E+08 0.000E+00 a 0 543 548 544 >> 466 124.691 3.956 7.862 1 U 2.048E+08 0.000E+00 a 0 685 683 686 >> 467 121.819 3.963 7.995 1 U 1.593E+08 0.000E+00 a 0 128 105 129 >> 469 118.827 3.950 8.102 1 U 3.375E+08 0.000E+00 a 0 102 105 103 >> 470 115.617 3.955 7.852 1 U 6.398E+07 0.000E+00 a 0 521 488 522 >> 471 110.252 3.951 8.451 1 U 6.623E+07 0.000E+00 a 0 0 0 0 >> 472 109.894 3.957 8.369 1 U 4.476E+08 0.000E+00 a 0 678 683 679 >> 473 124.025 3.932 7.948 1 U 6.738E+07 0.000E+00 a 0 511 488 512 >> 474 117.814 3.931 8.017 1 U 1.422E+08 0.000E+00 a 0 485 488 486 >> 476 121.882 3.905 8.599 1 U 2.154E+08 0.000E+00 a 0 195 198 196 >> 477 117.099 3.899 8.442 1 U 1.107E+08 0.000E+00 a 0 61 68 62 >> 478 115.517 3.851 7.746 1 U 5.047E+07 0.000E+00 a 0 417 0 418 >> 479 121.068 3.807 7.949 1 U 7.530E+07 0.000E+00 a 0 604 553 605 >> 480 119.376 3.803 7.344 1 U 3.449E+07 0.000E+00 a 0 0 0 0 >> 481 112.989 3.802 7.725 1 U 2.172E+08 0.000E+00 a 0 311 316 312 >> 482 122.743 3.769 7.977 1 U 5.635E+07 0.000E+00 a 0 267 256 268 >> 483 120.552 3.751 8.113 1 U 2.691E+07 0.000E+00 a 0 0 0 0 >> 484 117.526 3.764 8.366 1 U 1.470E+08 0.000E+00 a 0 253 256 254 >> 486 124.032 3.632 7.947 1 U 7.946E+07 0.000E+00 a 0 511 454 512 >> 487 122.353 3.630 7.569 1 U 6.857E+07 0.000E+00 a 0 451 454 452 >> 488 120.283 3.631 8.723 1 U 4.163E+07 0.000E+00 a 0 472 454 473 >> 489 117.814 3.630 8.020 1 U 2.990E+07 0.000E+00 a 0 485 454 486 >> 490 119.023 3.523 8.029 1 U 8.795E+07 0.000E+00 a 0 550 584 551 >> 491 107.392 3.509 7.803 1 U 4.219E+07 0.000E+00 a 0 543 584 544 >> 492 121.358 3.376 8.399 1 U 3.101E+07 0.000E+00 a 0 214 243 215 >> 494 117.528 3.385 8.364 1 U 2.133E+08 0.000E+00 a 0 253 243 254 >> 497 119.042 3.246 8.030 1 U 8.227E+07 0.000E+00 a 0 550 583 551 >> 498 118.808 3.223 8.102 1 U 4.221E+07 0.000E+00 a 0 102 115 103 >> 499 117.810 3.126 8.018 1 U 1.400E+08 0.000E+00 a 0 485 500 486 >> 500 120.277 3.117 8.723 1 U 1.278E+08 0.000E+00 a 0 472 478 473 >> 503 119.416 2.971 7.338 1 U 1.091E+08 0.000E+00 a 0 322 327 323 >> 506 121.422 2.834 8.246 1 U 4.669E+08 0.000E+00 a 0 72 77 73 >> 508 119.422 2.823 7.337 1 U 1.435E+08 0.000E+00 a 0 322 328 323 >> 510 119.811 2.792 8.178 1 U 6.307E+07 0.000E+00 a 0 659 649 660 >> 511 119.824 2.779 8.074 1 U 1.657E+08 0.000E+00 a 0 644 649 645 >> 516 118.831 2.767 8.102 1 U 4.714E+07 0.000E+00 a 0 102 0 103 >> 519 124.856 2.751 8.107 1 U 7.046E+07 0.000E+00 a 0 364 358 365 >> 520 123.278 2.753 8.346 1 U 3.617E+08 0.000E+00 a 0 7 0 8 >> 521 122.731 2.756 8.333 1 U 2.929E+08 0.000E+00 a 0 351 358 352 >> 522 121.890 2.757 8.599 1 U 2.082E+08 0.000E+00 a 0 195 0 196 >> 523 119.181 2.730 8.018 1 U 3.075E+07 0.000E+00 a 0 138 0 139 >> 526 120.464 2.671 7.963 1 U 3.308E+08 0.000E+00 a 0 587 596 588 >> 532 119.815 2.400 8.178 1 U 1.271E+08 0.000E+00 a 0 659 668 660 >> 534 109.904 2.401 8.368 1 U 2.995E+07 0.000E+00 a 0 678 668 679 >> 535 120.278 2.375 8.721 1 U 9.984E+07 0.000E+00 a 0 472 477 473 >> 536 119.890 2.374 8.232 1 U 1.624E+08 0.000E+00 a 0 42 51 43 >> 537 117.996 2.368 8.267 1 U 2.125E+08 0.000E+00 a 0 434 445 435 >> 538 117.820 2.371 8.016 1 U 9.684E+07 0.000E+00 a 0 485 477 486 >> 543 121.410 2.331 8.247 1 U 5.233E+07 0.000E+00 a 0 72 94 73 >> 544 120.465 2.341 7.963 1 U 4.879E+08 0.000E+00 a 0 587 592 588 >> 547 124.684 2.271 7.861 1 U 5.862E+07 0.000E+00 a 0 685 696 686 >> 550 121.334 2.201 8.396 1 U 3.288E+08 0.000E+00 a 0 214 219 215 >> 551 118.176 2.205 8.466 1 U 1.595E+08 0.000E+00 a 0 236 219 237 >> 552 109.913 2.191 8.369 1 U 3.334E+07 0.000E+00 a 0 678 0 679 >> 556 120.467 2.173 7.964 1 U 2.448E+08 0.000E+00 a 0 587 593 588 >> 557 120.275 2.168 8.722 1 U 1.814E+08 0.000E+00 a 0 472 0 473 >> 559 115.505 2.170 7.737 1 U 5.098E+07 0.000E+00 a 0 417 428 418 >> 561 122.343 2.153 7.572 1 U 2.348E+08 0.000E+00 a 0 451 456 452 >> 562 119.890 2.138 8.235 1 U 3.217E+08 0.000E+00 a 0 42 47 43 >> 565 117.086 2.129 8.445 1 U 3.851E+07 0.000E+00 a 0 61 47 62 >> 568 119.818 2.089 8.078 1 U 9.634E+07 0.000E+00 a 0 644 631 645 >> 569 117.999 2.099 8.268 1 U 3.073E+08 0.000E+00 a 0 434 439 435 >> 570 116.029 2.088 7.633 1 U 1.232E+08 0.000E+00 a 0 626 631 627 >> 571 121.885 2.076 8.599 1 U 5.045E+08 0.000E+00 a 0 195 202 196 >> 573 119.812 2.033 8.179 1 U 2.303E+08 0.000E+00 a 0 659 664 660 >> 575 109.905 2.033 8.366 1 U 3.408E+07 0.000E+00 a 0 678 664 679 >> 576 121.069 2.001 7.950 1 U 1.499E+08 0.000E+00 a 0 604 0 605 >> 577 115.510 1.999 7.742 1 U 1.127E+08 0.000E+00 a 0 417 424 418 >> 578 123.106 1.991 8.825 1 U 4.772E+07 0.000E+00 a 0 18 25 19 >> 581 121.854 1.959 8.473 1 U 5.051E+07 0.000E+00 a 0 160 165 161 >> 582 124.699 1.927 7.862 1 U 1.322E+08 0.000E+00 a 0 685 692 686 >> 583 121.823 1.928 7.996 1 U 3.641E+08 0.000E+00 a 0 128 107 129 >> 584 118.826 1.933 8.102 1 U 6.938E+08 0.000E+00 a 0 102 107 103 >> 586 124.032 1.905 7.947 1 U 2.365E+08 0.000E+00 a 0 511 492 512 >> 587 122.989 1.912 7.748 1 U 5.631E+07 0.000E+00 a 0 0 0 0 >> 588 121.425 1.893 8.246 1 U 1.718E+08 0.000E+00 a 0 72 0 73 >> 589 120.542 1.899 8.456 1 U 2.552E+08 0.000E+00 a 0 182 187 183 >> 590 117.813 1.909 8.018 1 U 4.535E+08 0.000E+00 a 0 485 492 486 >> 593 118.171 1.815 8.466 1 U 3.539E+07 0.000E+00 a 0 236 296 237 >> 594 117.525 1.754 8.364 1 U 4.080E+07 0.000E+00 a 0 253 272 254 >> 596 115.625 1.820 7.853 1 U 3.393E+08 0.000E+00 a 0 521 528 522 >> 597 107.394 1.806 7.802 1 U 1.012E+08 0.000E+00 a 0 543 528 544 >> 598 115.861 1.804 8.351 1 U 3.297E+08 0.000E+00 a 0 289 296 290 >> 599 112.990 1.788 7.726 1 U 1.056E+08 0.000E+00 a 0 311 296 312 >> 600 121.071 1.751 7.949 1 U 3.724E+08 0.000E+00 a 0 604 611 605 >> 601 119.890 1.761 8.235 1 U 6.746E+07 0.000E+00 a 0 42 91 43 >> 602 119.137 1.770 8.023 1 U 4.189E+08 0.000E+00 a 0 138 145 139 >> 603 116.030 1.763 7.632 1 U 6.745E+07 0.000E+00 a 0 626 611 627 >> 604 122.731 1.747 7.978 1 U 4.352E+08 0.000E+00 a 0 267 272 268 >> 605 119.724 1.735 7.754 1 U 1.991E+08 0.000E+00 a 0 395 402 396 >> 606 122.339 1.718 7.571 1 U 1.371E+08 0.000E+00 a 0 451 465 452 >> 608 121.822 1.701 7.996 1 U 1.498E+08 0.000E+00 a 0 128 111 129 >> 610 120.536 1.705 8.455 1 U 1.861E+08 0.000E+00 a 0 182 111 183 >> 611 120.276 1.715 8.723 1 U 6.701E+07 0.000E+00 a 0 472 465 473 >> 612 118.825 1.708 8.102 1 U 2.305E+08 0.000E+00 a 0 102 111 103 >> 613 118.001 1.709 8.266 1 U 3.437E+07 0.000E+00 a 0 434 465 435 >> 614 115.519 1.716 7.745 1 U 4.879E+07 0.000E+00 a 0 417 402 418 >> 616 121.867 1.620 8.476 1 U 9.527E+07 0.000E+00 a 0 160 169 161 >> 617 120.529 1.590 8.114 1 U 8.732E+07 0.000E+00 a 0 0 0 0 >> 618 117.804 1.610 8.019 1 U 1.122E+08 0.000E+00 a 0 485 496 486 >> 620 116.048 1.597 7.635 1 U 5.570E+07 0.000E+00 a 0 626 613 627 >> 621 107.388 1.611 7.801 1 U 8.963E+07 0.000E+00 a 0 543 530 544 >> 623 115.623 1.577 7.854 1 U 2.715E+08 0.000E+00 a 0 521 530 522 >> 625 124.035 1.557 7.947 1 U 4.464E+08 0.000E+00 a 0 511 515 512 >> 627 122.715 1.517 8.333 1 U 6.970E+07 0.000E+00 a 0 351 0 352 >> 629 121.822 1.511 7.996 1 U 6.803E+08 0.000E+00 a 0 128 132 129 >> 630 119.202 1.514 8.018 1 U 2.549E+08 0.000E+00 a 0 138 147 139 >> 633 121.334 1.493 8.396 1 U 2.778E+08 0.000E+00 a 0 214 223 215 >> 634 120.465 1.504 7.964 1 U 7.772E+07 0.000E+00 a 0 587 0 588 >> 635 118.838 1.503 8.101 1 U 6.795E+07 0.000E+00 a 0 102 132 103 >> 636 118.171 1.497 8.466 1 U 1.228E+08 0.000E+00 a 0 236 223 237 >> 637 121.428 1.474 8.247 1 U 1.593E+08 0.000E+00 a 0 72 0 73 >> 638 120.537 1.465 8.456 1 U 1.554E+08 0.000E+00 a 0 182 188 183 >> 639 124.861 1.434 8.104 1 U 1.763E+08 0.000E+00 a 0 364 368 365 >> 640 114.913 1.434 8.347 1 U 1.011E+08 0.000E+00 a 0 374 368 375 >> 643 114.911 1.296 8.349 1 U 9.769E+07 0.000E+00 a 0 374 380 375 >> 644 110.370 1.289 8.599 1 U 4.266E+07 0.000E+00 a 0 388 380 389 >> 645 123.272 1.270 8.344 1 U 1.374E+08 0.000E+00 a 0 7 0 8 >> 648 117.365 1.270 8.005 1 U 6.790E+07 0.000E+00 a 0 337 343 338 >> 650 122.744 1.225 7.975 1 U 8.726E+07 0.000E+00 a 0 267 259 268 >> 651 119.075 1.210 8.026 1 U 1.264E+08 0.000E+00 a 0 550 564 551 >> 652 117.520 1.224 8.364 1 U 9.409E+07 0.000E+00 a 0 253 259 254 >> 656 107.389 1.175 7.802 1 U 2.739E+07 0.000E+00 a 0 543 564 544 >> 657 115.882 1.144 8.350 1 U 7.141E+07 0.000E+00 a 0 289 298 290 >> 658 122.333 1.041 7.571 1 U 8.283E+07 0.000E+00 a 0 451 457 452 >> 662 119.890 0.912 8.230 1 U 3.707E+07 0.000E+00 a 0 42 0 43 >> 663 119.719 0.930 7.752 1 U 9.195E+07 0.000E+00 a 0 395 415 396 >> 664 112.969 0.915 7.722 1 U 3.592E+07 0.000E+00 a 0 311 299 312 >> 665 112.826 0.903 7.626 1 U 4.109E+07 0.000E+00 a 0 0 0 0 >> 666 122.731 0.887 7.980 1 U 1.337E+08 0.000E+00 a 0 267 287 268 >> 667 122.339 0.885 7.571 1 U 1.075E+08 0.000E+00 a 0 451 466 452 >> 668 121.867 0.881 8.476 1 U 3.787E+07 0.000E+00 a 0 160 180 161 >> 673 117.543 0.879 8.365 1 U 4.183E+07 0.000E+00 a 0 253 0 254 >> 674 116.034 0.897 7.632 1 U 2.275E+08 0.000E+00 a 0 626 642 627 >> 675 115.858 0.880 8.352 1 U 8.777E+07 0.000E+00 a 0 289 299 290 >> 676 121.899 0.870 8.599 1 U 4.449E+07 0.000E+00 a 0 0 0 0 >> 677 121.827 0.852 7.994 1 U 5.256E+07 0.000E+00 a 0 128 0 129 >> 678 121.335 0.852 8.397 1 U 3.549E+08 0.000E+00 a 0 214 234 215 >> 679 121.063 0.858 7.949 1 U 1.388E+08 0.000E+00 a 0 604 624 605 >> 680 120.539 0.855 8.455 1 U 2.106E+08 0.000E+00 a 0 182 180 183 >> 682 119.206 0.849 8.018 1 U 2.437E+08 0.000E+00 a 0 138 0 139 >> 683 118.833 0.862 8.101 1 U 6.000E+07 0.000E+00 a 0 550 0 103 >> 684 118.172 0.855 8.466 1 U 1.396E+08 0.000E+00 a 0 236 180 237 >> 686 121.421 0.847 8.247 1 U 1.084E+08 0.000E+00 a 0 72 0 73 >> 690 124.033 0.789 7.948 1 U 6.603E+07 0.000E+00 a 0 511 541 512 >> 691 120.273 0.774 8.722 1 U 1.061E+08 0.000E+00 a 0 472 0 473 >> 692 117.809 0.785 8.017 1 U 3.357E+07 0.000E+00 a 0 485 0 486 >> 694 115.620 0.762 7.853 1 U 1.988E+08 0.000E+00 a 0 521 541 522 >> 695 107.419 0.763 7.800 1 U 6.778E+07 0.000E+00 a 0 543 541 544 >> 696 115.865 0.627 8.349 1 U 8.930E+07 0.000E+00 a 0 289 300 290 >> 697 113.003 0.610 7.721 1 U 3.412E+07 0.000E+00 a 0 311 300 312 >> 700 112.970 1.181 7.726 1 U 4.761E+07 0.000E+00 a 0 311 298 312 >> 701 116.032 8.078 7.634 1 U 9.855E+07 0.000E+00 a 0 626 645 627 >> 705 122.352 0.778 7.572 1 U 9.110E+07 0.000E+00 a 0 451 0 452 >> 708 121.790 3.247 7.991 1 U 2.234E+07 0.000E+00 a 0 128 115 129 >> 709 121.091 1.573 7.944 1 U 1.496E+08 0.000E+00 a 0 604 613 605 >> 712 120.470 2.848 7.963 1 U 2.204E+08 0.000E+00 a 0 587 597 588 >> 714 119.833 4.181 8.076 1 U 5.019E+07 0.000E+00 a 0 644 607 645 >> 715 118.830 2.095 8.102 1 U 2.929E+08 0.000E+00 a 0 102 0 103 >> 716 119.813 3.976 8.180 1 U 4.673E+07 0.000E+00 a 0 659 629 660 >> 717 119.813 1.738 8.180 1 U 2.524E+07 0.000E+00 a 0 659 611 660 >> 718 119.890 2.012 8.235 1 U 2.023E+08 0.000E+00 a 0 42 48 43 >> 721 117.997 0.899 8.265 1 U 2.314E+07 0.000E+00 a 0 434 466 435 >> 727 118.206 7.048 8.464 1 U 2.174E+07 0.000E+00 a 0 236 250 237 >> 730 118.169 3.387 8.462 1 U 4.419E+08 0.000E+00 a 0 236 243 237 >> 731 117.110 2.007 8.445 1 U 3.355E+07 0.000E+00 a 0 61 48 62 >> 733 120.300 7.093 8.717 1 U 1.949E+07 0.000E+00 a 0 472 0 473 >> 734 120.277 0.934 8.724 1 U 4.529E+07 0.000E+00 a 0 472 466 473 >> 740 123.120 3.928 8.821 1 U 1.910E+07 0.000E+00 a 0 18 40 19 >> 741 123.120 2.300 8.824 1 U 1.805E+07 0.000E+00 a 0 18 29 19 >> 748 121.840 2.208 8.478 1 U 2.576E+07 0.000E+00 a 0 160 219 161 >> 753 119.074 8.031 8.031 1 U 1.496E+09 0.000E+00 a 0 550 551 551 >> 755 119.111 0.835 8.024 1 U 2.003E+08 0.000E+00 a 0 550 624 551 >> 756 119.824 2.871 8.076 1 U 1.322E+08 0.000E+00 a 0 644 650 645 >> 757 122.724 0.864 8.333 1 U 2.386E+07 0.000E+00 a 0 351 0 352 >> 758 122.724 4.464 8.328 1 U 2.598E+08 0.000E+00 a 0 351 0 352 >> 760 118.171 7.973 8.466 1 U 3.858E+07 0.000E+00 a 0 0 268 237 >> 761 121.335 7.968 8.399 1 U 2.011E+08 0.000E+00 a 0 0 0 215 >> 763 117.384 2.849 8.012 1 U 2.621E+07 0.000E+00 a 0 337 328 338 >> 765 122.747 3.899 8.335 1 U 1.210E+08 0.000E+00 a 0 0 0 352 >> 766 114.811 2.729 8.356 1 U 2.346E+07 0.000E+00 a 0 374 358 375 >> 767 117.812 4.220 8.020 1 U 8.712E+07 0.000E+00 a 0 485 475 486 >>; >> >> 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 . . 34189 1 >> 2 . . H 1 H . . 10 ppm . . . 4.7 . . 34189 1 >> 3 . . C 13 H . . 75 ppm . . . 40 . . 34189 1 >> >> stop_ >> >>save_ >> ; save_