data_15462 save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of HI0947 from Haemophilus influenzae, Northeast Structural Genomics Consortium Target IR123 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ding Keyang . . 2 Ramelot Theresa A. . 3 Cort John R. . 4 Wang Dongyan . . 5 Nwosu Chioma . . 6 Owens Leah . . 7 Xiao Rong . . 8 Liu Jinfeng . . 9 Baran Michael C. . 10 Swapna Gurla "V T" . 11 Acton Thomas B. . 12 Rost Burkhard . . 13 Montelione Gaetano T. . 14 Kennedy Michael A. . stop_ _BMRB_accession_number 15462 _BMRB_flat_file_name bmr15462.str _Entry_type new _Submission_date 2007-09-09 _Accession_date 2007-09-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 547 "13C chemical shifts" 330 "15N chemical shifts" 86 stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title "Solution NMR Structure of HI0947 from Haemophilus influenzae." _Citation_status "in preparation" _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ding Keyang . . 2 Ramelot Theresa A. . 3 Cort John R. . 4 Wang Dongyan . . 5 Nwosu Chioma . . 6 Owens Leah . . 7 Xiao Rong . . 8 Liu Jinfeng . . 9 Baran Michael C. . 10 Swapna Gurla "V T" . 11 Acton Thomas B. . 12 Rost Burkhard . . 13 Montelione Gaetano T. . 14 Kennedy Michael A. . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Journal_CSD ? _Page_first ? _Page_last ? _Year ? save_ save_assembly _Saveframe_category molecular_system _Mol_system_name "HI0947 Homodimer" loop_ _Mol_system_component_name _Mol_label entity_1 $HI0947 entity_2 $HI0947 stop_ _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no save_ save_HI0947 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HI0947 _Molecular_mass 17510.121 _Mol_thiol_state "all free" _Residue_count 160 _Mol_residue_sequence ; MAQHSKYSDAQLSAIVNDMI AVLEKHKAPVDLSLIALGNM ASNLLTTSVPQTQCEALAQA FSNSLINAVKTRLEHHHHHH MAQHSKYSDAQLSAIVNDMI AVLEKHKAPVDLSLIALGNM ASNLLTTSVPQTQCEALAQA FSNSLINAVKTRLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLN 4 HIS 5 SER 6 LYS 7 TYR 8 SER 9 ASP 10 ALA 11 GLN 12 LEU 13 SER 14 ALA 15 ILE 16 VAL 17 ASN 18 ASP 19 MET 20 ILE 21 ALA 22 VAL 23 LEU 24 GLU 25 LYS 26 HIS 27 LYS 28 ALA 29 PRO 30 VAL 31 ASP 32 LEU 33 SER 34 LEU 35 ILE 36 ALA 37 LEU 38 GLY 39 ASN 40 MET 41 ALA 42 SER 43 ASN 44 LEU 45 LEU 46 THR 47 THR 48 SER 49 VAL 50 PRO 51 GLN 52 THR 53 GLN 54 CYS 55 GLU 56 ALA 57 LEU 58 ALA 59 GLN 60 ALA 61 PHE 62 SER 63 ASN 64 SER 65 LEU 66 ILE 67 ASN 68 ALA 69 VAL 70 LYS 71 THR 72 ARG 73 LEU 74 GLU 75 HIS 76 HIS 77 HIS 78 HIS 79 HIS 80 HIS 81 MET 82 ALA 83 GLN 84 HIS 85 SER 86 LYS 87 TYR 88 SER 89 ASP 90 ALA 91 GLN 92 LEU 93 SER 94 ALA 95 ILE 96 VAL 97 ASN 98 ASP 99 MET 100 ILE 101 ALA 102 VAL 103 LEU 104 GLU 105 LYS 106 HIS 107 LYS 108 ALA 109 PRO 110 VAL 111 ASP 112 LEU 113 SER 114 LEU 115 ILE 116 ALA 117 LEU 118 GLY 119 ASN 120 MET 121 ALA 122 SER 123 ASN 124 LEU 125 LEU 126 THR 127 THR 128 SER 129 VAL 130 PRO 131 GLN 132 THR 133 GLN 134 CYS 135 GLU 136 ALA 137 LEU 138 ALA 139 GLN 140 ALA 141 PHE 142 SER 143 ASN 144 SER 145 LEU 146 ILE 147 ASN 148 ALA 149 VAL 150 LYS 151 THR 152 ARG 153 LEU 154 GLU 155 HIS 156 HIS 157 HIS 158 HIS 159 HIS 160 HIS stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HI0947 "Haemophilus influenzae" 727 Bacteria ? Haemophilus influenzae stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $HI0947 "recombinant technology" ? Escherichia coli ? pET21 stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HI0947 0.66 mM "[U-100% 13C; U-100% 15N]" CaCl2 5 mM "natural abundance" NaCl 100 mM "natural abundance" NH4OAc 20 mM "natural abundance" DTT 10 mM "natural abundance" NaN3 0.02 % "natural abundance" H2O 95 % "natural abundance" D2O 5 % ? stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HI0947 0.66 mM "[U-100% 13C; U-100% 15N]" CaCl2 5 mM "natural abundance" NaCl 100 mM "natural abundance" NH4OAc 20 mM "natural abundance" DTT 10 mM "natural abundance" NaN3 0.02 % "natural abundance" D2O 100 % ? stop_ save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address "Brunger, Adams, Clore, Gros, Nilges and Read" ? ? stop_ loop_ _Task refinement stop_ save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.15.0 loop_ _Vendor _Address _Electronic_address "Schwieters, Kuszewski, Tjandra and Clore" ? ? stop_ loop_ _Task "structure solution" stop_ save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1.1 loop_ _Vendor _Address _Electronic_address "Huang, Tejero, Powers and Montelione" ? ? stop_ loop_ _Task "data analysis" stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Vendor _Address _Electronic_address Goddard ? ? stop_ loop_ _Task "peak picking" stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version linux9 loop_ _Vendor _Address _Electronic_address "Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax" ? ? stop_ loop_ _Task processing stop_ save_ save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC" _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_2D_1H-13C_Arom_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C Arom HSQC" _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCO" _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name "3D CBCA(CO)NH" _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCACB" _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HBHA(CO)NH" _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNHA" _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HCCH-TOCSY" _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-15N NOESY" _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C NOESY" _Sample_label $sample_1 save_ save_3D_1H-13C_Arom_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C Arom NOESY" _Sample_label $sample_1 save_ save_4D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name "4D 1H-13C NOESY" _Sample_label $sample_2 save_ save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 1 K pH 5.5 0.2 pH pressure 1 ? atm "ionic strength" 100 1 mM stop_ save_ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 "methyl protons" ppm 0.00 internal direct ? ? ? 1.000000000 DSS C 13 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.101329118 stop_ save_ save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Software_label $SPARKY $NMRPipe stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 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 2 2 ALA HA H 4.08 0.02 1 2 2 2 ALA HB H 1.47 0.02 1 3 2 2 ALA C C 173.6 0.2 1 4 2 2 ALA CA C 51.7 0.2 1 5 2 2 ALA CB C 19.3 0.2 1 6 3 3 GLN H H 8.73 0.02 1 7 3 3 GLN HA H 4.29 0.02 1 8 3 3 GLN HB2 H 1.97 0.02 2 9 3 3 GLN HB3 H 1.97 0.02 2 10 3 3 GLN HE21 H 7.47 0.02 2 11 3 3 GLN HE22 H 7.47 0.02 2 12 3 3 GLN HG2 H 2.32 0.02 2 13 3 3 GLN HG3 H 2.32 0.02 2 14 3 3 GLN C C 175.5 0.2 1 15 3 3 GLN CA C 55.8 0.2 1 16 3 3 GLN CB C 29.5 0.2 1 17 3 3 GLN CG C 33.5 0.2 1 18 3 3 GLN N N 120.0 0.2 1 19 3 3 GLN NE2 N 112.8 0.2 1 20 4 4 HIS H H 8.69 0.02 1 21 4 4 HIS HA H 4.69 0.02 1 22 4 4 HIS HB2 H 3.19 0.02 2 23 4 4 HIS HB3 H 3.19 0.02 2 24 4 4 HIS C C 174.4 0.2 1 25 4 4 HIS CA C 55.2 0.2 1 26 4 4 HIS CB C 29.5 0.2 1 27 4 4 HIS N N 120.5 0.2 1 28 5 5 SER H H 8.47 0.02 1 29 5 5 SER HA H 4.39 0.02 1 30 5 5 SER HB2 H 3.85 0.02 2 31 5 5 SER HB3 H 3.85 0.02 2 32 5 5 SER C C 174.2 0.2 1 33 5 5 SER CA C 58.1 0.2 1 34 5 5 SER CB C 63.9 0.2 1 35 5 5 SER N N 118.0 0.2 1 36 6 6 LYS H H 8.49 0.02 1 37 6 6 LYS HA H 4.07 0.02 1 38 6 6 LYS HB2 H 1.52 0.02 2 39 6 6 LYS HB3 H 1.52 0.02 2 40 6 6 LYS HD2 H 1.55 0.02 2 41 6 6 LYS HD3 H 1.55 0.02 2 42 6 6 LYS HE2 H 2.89 0.02 2 43 6 6 LYS HE3 H 2.89 0.02 2 44 6 6 LYS HG2 H 0.93 0.02 2 45 6 6 LYS HG3 H 1.07 0.02 2 46 6 6 LYS C C 175.9 0.2 1 47 6 6 LYS CA C 57.4 0.2 1 48 6 6 LYS CB C 32.9 0.2 1 49 6 6 LYS CD C 29.2 0.2 1 50 6 6 LYS CE C 42.0 0.2 1 51 6 6 LYS CG C 24.5 0.2 1 52 6 6 LYS N N 123.5 0.2 1 53 7 7 TYR H H 7.97 0.02 1 54 7 7 TYR HA H 4.86 0.02 1 55 7 7 TYR HB2 H 2.66 0.02 2 56 7 7 TYR HB3 H 2.96 0.02 2 57 7 7 TYR HD1 H 7.06 0.02 3 58 7 7 TYR HD2 H 7.06 0.02 3 59 7 7 TYR HE1 H 6.75 0.02 3 60 7 7 TYR HE2 H 6.75 0.02 3 61 7 7 TYR C C 175.4 0.2 1 62 7 7 TYR CA C 56.6 0.2 1 63 7 7 TYR CB C 39.8 0.2 1 64 7 7 TYR CD1 C 133.6 0.02 3 65 7 7 TYR CD2 C 133.6 0.02 3 66 7 7 TYR CE1 C 118.2 0.02 3 67 7 7 TYR CE2 C 118.2 0.02 3 68 7 7 TYR N N 118.7 0.2 1 69 8 8 SER H H 9.02 0.02 1 70 8 8 SER HA H 4.54 0.02 1 71 8 8 SER HB2 H 4.02 0.02 2 72 8 8 SER HB3 H 4.33 0.02 2 73 8 8 SER C C 175.2 0.2 1 74 8 8 SER CA C 56.9 0.2 1 75 8 8 SER CB C 65.1 0.2 1 76 8 8 SER N N 118.6 0.2 1 77 9 9 ASP H H 8.90 0.02 1 78 9 9 ASP HA H 4.43 0.02 1 79 9 9 ASP HB2 H 2.67 0.02 2 80 9 9 ASP HB3 H 2.67 0.02 2 81 9 9 ASP C C 178.7 0.2 1 82 9 9 ASP CA C 57.3 0.2 1 83 9 9 ASP CB C 40.2 0.2 1 84 9 9 ASP N N 122.8 0.2 1 85 10 10 ALA H H 8.39 0.02 1 86 10 10 ALA HA H 4.14 0.02 1 87 10 10 ALA HB H 1.41 0.02 1 88 10 10 ALA C C 180.4 0.2 1 89 10 10 ALA CA C 54.9 0.2 1 90 10 10 ALA CB C 18.1 0.2 1 91 10 10 ALA N N 122.4 0.2 1 92 11 11 GLN H H 7.94 0.02 1 93 11 11 GLN HA H 4.08 0.02 1 94 11 11 GLN HB2 H 2.02 0.02 2 95 11 11 GLN HB3 H 2.34 0.02 2 96 11 11 GLN HE21 H 7.12 0.02 2 97 11 11 GLN HE22 H 7.77 0.02 2 98 11 11 GLN HG2 H 2.38 0.02 2 99 11 11 GLN HG3 H 2.49 0.02 2 100 11 11 GLN C C 178.4 0.2 1 101 11 11 GLN CA C 58.7 0.2 1 102 11 11 GLN CB C 29.2 0.2 1 103 11 11 GLN CG C 34.6 0.2 1 104 11 11 GLN N N 119.5 0.2 1 105 11 11 GLN NE2 N 111.7 0.2 1 106 12 12 LEU H H 7.74 0.02 1 107 12 12 LEU HA H 3.92 0.02 1 108 12 12 LEU HB2 H 1.49 0.02 2 109 12 12 LEU HB3 H 1.84 0.02 2 110 12 12 LEU HD1 H 0.74 0.02 2 111 12 12 LEU HD2 H 0.79 0.02 2 112 12 12 LEU HG H 1.52 0.02 1 113 12 12 LEU C C 178.2 0.2 1 114 12 12 LEU CA C 57.9 0.2 1 115 12 12 LEU CB C 41.8 0.2 1 116 12 12 LEU CD1 C 23.6 0.02 2 117 12 12 LEU CD2 C 25.6 0.02 2 118 12 12 LEU CG C 27.2 0.2 1 119 12 12 LEU N N 119.2 0.2 1 120 13 13 SER H H 8.64 0.02 1 121 13 13 SER HA H 4.01 0.02 1 122 13 13 SER HB2 H 3.85 0.02 2 123 13 13 SER HB3 H 3.85 0.02 2 124 13 13 SER C C 175.7 0.2 1 125 13 13 SER CA C 61.6 0.2 1 126 13 13 SER CB C 62.5 0.2 1 127 13 13 SER N N 114.0 0.2 1 128 14 14 ALA H H 7.59 0.02 1 129 14 14 ALA HA H 4.06 0.02 1 130 14 14 ALA HB H 1.42 0.02 1 131 14 14 ALA C C 179.8 0.2 1 132 14 14 ALA CA C 54.8 0.2 1 133 14 14 ALA CB C 18.1 0.2 1 134 14 14 ALA N N 122.2 0.2 1 135 15 15 ILE H H 6.97 0.02 1 136 15 15 ILE HA H 3.01 0.02 1 137 15 15 ILE HB H 1.68 0.02 1 138 15 15 ILE HD1 H 0.64 0.02 1 139 15 15 ILE HG12 H 0.35 0.02 2 140 15 15 ILE HG13 H 1.40 0.02 2 141 15 15 ILE HG2 H 0.63 0.02 1 142 15 15 ILE C C 177.5 0.2 1 143 15 15 ILE CA C 64.9 0.2 1 144 15 15 ILE CB C 38.4 0.2 1 145 15 15 ILE CD1 C 14.3 0.2 1 146 15 15 ILE CG1 C 28.4 0.2 1 147 15 15 ILE CG2 C 18.2 0.2 1 148 15 15 ILE N N 115.1 0.2 1 149 16 16 VAL H H 8.25 0.02 1 150 16 16 VAL HA H 3.46 0.02 1 151 16 16 VAL HB H 1.98 0.02 1 152 16 16 VAL HG1 H 0.91 0.02 2 153 16 16 VAL HG2 H 0.97 0.02 2 154 16 16 VAL C C 177.7 0.2 1 155 16 16 VAL CA C 67.2 0.2 1 156 16 16 VAL CB C 31.9 0.2 1 157 16 16 VAL CG1 C 20.9 0.02 2 158 16 16 VAL CG2 C 23.2 0.02 2 159 16 16 VAL N N 120.4 0.2 1 160 17 17 ASN H H 8.86 0.02 1 161 17 17 ASN HA H 4.44 0.02 1 162 17 17 ASN HB2 H 2.76 0.02 2 163 17 17 ASN HB3 H 2.84 0.02 2 164 17 17 ASN HD21 H 6.90 0.02 2 165 17 17 ASN HD22 H 7.47 0.02 2 166 17 17 ASN C C 179.0 0.2 1 167 17 17 ASN CA C 56.2 0.2 1 168 17 17 ASN CB C 37.3 0.2 1 169 17 17 ASN N N 116.9 0.2 1 170 17 17 ASN ND2 N 111.7 0.2 1 171 18 18 ASP H H 7.43 0.02 1 172 18 18 ASP HA H 4.67 0.02 1 173 18 18 ASP HB2 H 2.75 0.02 2 174 18 18 ASP HB3 H 2.94 0.02 2 175 18 18 ASP C C 179.1 0.2 1 176 18 18 ASP CA C 56.9 0.2 1 177 18 18 ASP CB C 41.5 0.2 1 178 18 18 ASP N N 121.0 0.2 1 179 19 19 MET H H 8.50 0.02 1 180 19 19 MET HA H 4.11 0.02 1 181 19 19 MET HB2 H 1.85 0.02 2 182 19 19 MET HB3 H 2.73 0.02 2 183 19 19 MET HE H 1.95 0.02 1 184 19 19 MET HG2 H 2.47 0.02 2 185 19 19 MET HG3 H 2.82 0.02 2 186 19 19 MET C C 178.4 0.2 1 187 19 19 MET CA C 60.3 0.2 1 188 19 19 MET CB C 33.2 0.2 1 189 19 19 MET CE C 18.5 0.2 1 190 19 19 MET CG C 34.4 0.2 1 191 19 19 MET N N 122.2 0.2 1 192 20 20 ILE H H 8.95 0.02 1 193 20 20 ILE HA H 3.54 0.02 1 194 20 20 ILE HB H 1.97 0.02 1 195 20 20 ILE HD1 H 0.84 0.02 1 196 20 20 ILE HG12 H 1.03 0.02 2 197 20 20 ILE HG13 H 1.92 0.02 2 198 20 20 ILE HG2 H 0.89 0.02 1 199 20 20 ILE C C 178.3 0.2 1 200 20 20 ILE CA C 65.7 0.2 1 201 20 20 ILE CB C 38.0 0.2 1 202 20 20 ILE CD1 C 13.6 0.2 1 203 20 20 ILE CG1 C 29.6 0.2 1 204 20 20 ILE CG2 C 16.7 0.2 1 205 20 20 ILE N N 121.8 0.2 1 206 21 21 ALA H H 7.57 0.02 1 207 21 21 ALA HA H 4.24 0.02 1 208 21 21 ALA HB H 1.58 0.02 1 209 21 21 ALA C C 180.8 0.2 1 210 21 21 ALA CA C 54.9 0.2 1 211 21 21 ALA CB C 17.7 0.2 1 212 21 21 ALA N N 120.4 0.2 1 213 22 22 VAL H H 7.65 0.02 1 214 22 22 VAL HA H 3.76 0.02 1 215 22 22 VAL HB H 2.59 0.02 1 216 22 22 VAL HG1 H 1.15 0.02 2 217 22 22 VAL HG2 H 1.15 0.02 2 218 22 22 VAL C C 178.2 0.2 1 219 22 22 VAL CA C 66.8 0.2 1 220 22 22 VAL CB C 31.8 0.2 1 221 22 22 VAL CG1 C 23.5 0.02 2 222 22 22 VAL CG2 C 23.5 0.02 2 223 22 22 VAL N N 120.0 0.2 1 224 23 23 LEU H H 7.71 0.02 1 225 23 23 LEU HA H 3.92 0.02 1 226 23 23 LEU HB2 H 1.52 0.02 2 227 23 23 LEU HB3 H 2.14 0.02 2 228 23 23 LEU HD1 H 0.77 0.02 2 229 23 23 LEU HD2 H 0.86 0.02 2 230 23 23 LEU HG H 1.92 0.02 1 231 23 23 LEU C C 179.8 0.2 1 232 23 23 LEU CA C 58.6 0.2 1 233 23 23 LEU CB C 40.0 0.2 1 234 23 23 LEU CD1 C 21.5 0.02 2 235 23 23 LEU CD2 C 25.6 0.02 2 236 23 23 LEU CG C 26.5 0.2 1 237 23 23 LEU N N 119.2 0.2 1 238 24 24 GLU H H 8.39 0.02 1 239 24 24 GLU HA H 4.11 0.02 1 240 24 24 GLU HB2 H 2.02 0.02 2 241 24 24 GLU HB3 H 2.08 0.02 2 242 24 24 GLU HG2 H 2.22 0.02 2 243 24 24 GLU HG3 H 2.42 0.02 2 244 24 24 GLU C C 180.5 0.2 1 245 24 24 GLU CA C 58.9 0.2 1 246 24 24 GLU CB C 29.4 0.2 1 247 24 24 GLU CG C 36.1 0.2 1 248 24 24 GLU N N 118.4 0.2 1 249 25 25 LYS H H 8.45 0.02 1 250 25 25 LYS HA H 3.97 0.02 1 251 25 25 LYS HB2 H 1.95 0.02 2 252 25 25 LYS HB3 H 1.95 0.02 2 253 25 25 LYS HD2 H 1.47 0.02 2 254 25 25 LYS HD3 H 1.47 0.02 2 255 25 25 LYS HE2 H 2.76 0.02 2 256 25 25 LYS HE3 H 2.76 0.02 2 257 25 25 LYS HG2 H 0.94 0.02 2 258 25 25 LYS HG3 H 1.33 0.02 2 259 25 25 LYS C C 178.4 0.2 1 260 25 25 LYS CA C 59.2 0.2 1 261 25 25 LYS CB C 32.0 0.2 1 262 25 25 LYS CD C 29.4 0.2 1 263 25 25 LYS CE C 42.0 0.2 1 264 25 25 LYS CG C 24.7 0.2 1 265 25 25 LYS N N 123.2 0.2 1 266 26 26 HIS H H 7.44 0.02 1 267 26 26 HIS HA H 4.37 0.02 1 268 26 26 HIS HB2 H 2.72 0.02 2 269 26 26 HIS HB3 H 3.34 0.02 2 270 26 26 HIS HD2 H 7.66 0.02 1 271 26 26 HIS HE1 H 8.14 0.02 1 272 26 26 HIS C C 173.2 0.2 1 273 26 26 HIS CA C 56.6 0.2 1 274 26 26 HIS CB C 30.2 0.2 1 275 26 26 HIS CD2 C 120.0 0.2 1 276 26 26 HIS CE1 C 137.8 0.2 1 277 26 26 HIS N N 113.4 0.2 1 278 27 27 LYS H H 8.10 0.02 1 279 27 27 LYS HA H 3.92 0.02 1 280 27 27 LYS HB2 H 1.90 0.02 2 281 27 27 LYS HB3 H 1.90 0.02 2 282 27 27 LYS HD2 H 1.65 0.02 2 283 27 27 LYS HD3 H 1.77 0.02 2 284 27 27 LYS HE2 H 3.01 0.02 2 285 27 27 LYS HE3 H 3.01 0.02 2 286 27 27 LYS HG2 H 1.39 0.02 2 287 27 27 LYS HG3 H 1.39 0.02 2 288 27 27 LYS C C 176.8 0.2 1 289 27 27 LYS CA C 56.2 0.2 1 290 27 27 LYS CB C 29.4 0.2 1 291 27 27 LYS CD C 29.1 0.2 1 292 27 27 LYS CE C 42.4 0.2 1 293 27 27 LYS CG C 24.8 0.2 1 294 27 27 LYS N N 120.7 0.2 1 295 28 28 ALA H H 7.87 0.02 1 296 28 28 ALA HA H 4.42 0.02 1 297 28 28 ALA HB H 1.18 0.02 1 298 28 28 ALA CA C 50.9 0.2 1 299 28 28 ALA CB C 19.5 0.2 1 300 28 28 ALA N N 121.5 0.2 1 301 29 29 PRO HA H 4.71 0.02 1 302 29 29 PRO HB2 H 2.18 0.02 2 303 29 29 PRO HB3 H 2.57 0.02 2 304 29 29 PRO HD2 H 3.46 0.02 2 305 29 29 PRO HD3 H 4.29 0.02 2 306 29 29 PRO HG2 H 2.18 0.02 2 307 29 29 PRO HG3 H 2.18 0.02 2 308 29 29 PRO C C 177.9 0.2 1 309 29 29 PRO CA C 61.8 0.2 1 310 29 29 PRO CB C 32.7 0.2 1 311 29 29 PRO CD C 51.2 0.2 1 312 29 29 PRO CG C 28.2 0.2 1 313 30 30 VAL H H 8.91 0.02 1 314 30 30 VAL HA H 3.70 0.02 1 315 30 30 VAL HB H 2.10 0.02 1 316 30 30 VAL HG1 H 0.90 0.02 2 317 30 30 VAL HG2 H 1.05 0.02 2 318 30 30 VAL C C 176.4 0.2 1 319 30 30 VAL CA C 66.4 0.2 1 320 30 30 VAL CB C 31.5 0.2 1 321 30 30 VAL CG1 C 20.6 0.02 2 322 30 30 VAL CG2 C 23.2 0.02 2 323 30 30 VAL N N 123.5 0.2 1 324 31 31 ASP H H 8.66 0.02 1 325 31 31 ASP HA H 4.24 0.02 1 326 31 31 ASP HB2 H 2.80 0.02 2 327 31 31 ASP HB3 H 2.80 0.02 2 328 31 31 ASP C C 178.7 0.2 1 329 31 31 ASP CA C 56.9 0.2 1 330 31 31 ASP CB C 38.7 0.2 1 331 31 31 ASP N N 117.6 0.2 1 332 32 32 LEU H H 7.31 0.02 1 333 32 32 LEU HA H 3.83 0.02 1 334 32 32 LEU HB2 H 0.61 0.02 2 335 32 32 LEU HB3 H 1.48 0.02 2 336 32 32 LEU HD1 H 0.45 0.02 2 337 32 32 LEU HD2 H 0.56 0.02 2 338 32 32 LEU HG H 1.17 0.02 1 339 32 32 LEU C C 177.7 0.2 1 340 32 32 LEU CA C 57.0 0.2 1 341 32 32 LEU CB C 40.6 0.2 1 342 32 32 LEU CD1 C 22.5 0.02 2 343 32 32 LEU CD2 C 26.1 0.02 2 344 32 32 LEU CG C 26.6 0.2 1 345 32 32 LEU N N 122.7 0.2 1 346 33 33 SER H H 8.35 0.02 1 347 33 33 SER HA H 3.78 0.02 1 348 33 33 SER HB2 H 3.78 0.02 2 349 33 33 SER HB3 H 3.78 0.02 2 350 33 33 SER C C 175.7 0.2 1 351 33 33 SER CA C 63.0 0.2 1 352 33 33 SER CB C 62.4 0.2 1 353 33 33 SER N N 115.8 0.2 1 354 34 34 LEU H H 8.20 0.02 1 355 34 34 LEU HA H 4.07 0.02 1 356 34 34 LEU HB2 H 1.65 0.02 2 357 34 34 LEU HB3 H 2.06 0.02 2 358 34 34 LEU HD1 H 0.82 0.02 2 359 34 34 LEU HD2 H 0.82 0.02 2 360 34 34 LEU HG H 1.82 0.02 1 361 34 34 LEU C C 179.9 0.2 1 362 34 34 LEU CA C 58.6 0.2 1 363 34 34 LEU CB C 41.7 0.2 1 364 34 34 LEU CD1 C 23.4 0.02 2 365 34 34 LEU CD2 C 26.5 0.02 2 366 34 34 LEU CG C 26.5 0.2 1 367 34 34 LEU N N 119.9 0.2 1 368 35 35 ILE H H 7.90 0.02 1 369 35 35 ILE HA H 3.71 0.02 1 370 35 35 ILE HB H 1.89 0.02 1 371 35 35 ILE HD1 H 0.89 0.02 1 372 35 35 ILE HG12 H 1.08 0.02 2 373 35 35 ILE HG13 H 1.83 0.02 2 374 35 35 ILE HG2 H 0.85 0.02 1 375 35 35 ILE C C 178.6 0.2 1 376 35 35 ILE CA C 65.1 0.2 1 377 35 35 ILE CB C 37.7 0.2 1 378 35 35 ILE CD1 C 13.4 0.2 1 379 35 35 ILE CG1 C 29.2 0.2 1 380 35 35 ILE CG2 C 17.7 0.2 1 381 35 35 ILE N N 122.1 0.2 1 382 36 36 ALA H H 8.49 0.02 1 383 36 36 ALA HA H 3.73 0.02 1 384 36 36 ALA HB H 1.31 0.02 1 385 36 36 ALA C C 179.2 0.2 1 386 36 36 ALA CA C 55.9 0.2 1 387 36 36 ALA CB C 18.0 0.2 1 388 36 36 ALA N N 122.7 0.2 1 389 37 37 LEU H H 8.55 0.02 1 390 37 37 LEU HA H 4.00 0.02 1 391 37 37 LEU HB2 H 1.49 0.02 2 392 37 37 LEU HB3 H 1.49 0.02 2 393 37 37 LEU HD1 H 0.97 0.02 2 394 37 37 LEU HD2 H 0.97 0.02 2 395 37 37 LEU HG H 1.30 0.02 1 396 37 37 LEU C C 179.2 0.2 1 397 37 37 LEU CA C 58.2 0.2 1 398 37 37 LEU CB C 42.2 0.2 1 399 37 37 LEU CD1 C 24.0 0.02 2 400 37 37 LEU CD2 C 26.7 0.02 2 401 37 37 LEU CG C 26.7 0.2 1 402 37 37 LEU N N 116.8 0.2 1 403 38 38 GLY H H 8.47 0.02 1 404 38 38 GLY HA2 H 3.34 0.02 2 405 38 38 GLY HA3 H 3.45 0.02 2 406 38 38 GLY C C 176.1 0.2 1 407 38 38 GLY CA C 47.5 0.2 1 408 38 38 GLY N N 107.1 0.2 1 409 39 39 ASN H H 8.59 0.02 1 410 39 39 ASN HA H 4.26 0.02 1 411 39 39 ASN HB2 H 2.71 0.02 2 412 39 39 ASN HB3 H 2.82 0.02 2 413 39 39 ASN HD21 H 6.91 0.02 2 414 39 39 ASN HD22 H 7.25 0.02 2 415 39 39 ASN C C 178.1 0.2 1 416 39 39 ASN CA C 55.9 0.2 1 417 39 39 ASN CB C 37.9 0.2 1 418 39 39 ASN N N 123.6 0.2 1 419 39 39 ASN ND2 N 109.8 0.2 1 420 40 40 MET H H 8.39 0.02 1 421 40 40 MET HA H 4.16 0.02 1 422 40 40 MET HB2 H 2.07 0.02 2 423 40 40 MET HB3 H 2.27 0.02 2 424 40 40 MET HE H 1.94 0.02 1 425 40 40 MET HG2 H 2.60 0.02 2 426 40 40 MET HG3 H 2.60 0.02 2 427 40 40 MET C C 178.2 0.2 1 428 40 40 MET CA C 57.9 0.2 1 429 40 40 MET CB C 33.2 0.2 1 430 40 40 MET CE C 17.6 0.2 1 431 40 40 MET CG C 32.8 0.2 1 432 40 40 MET N N 119.4 0.2 1 433 41 41 ALA H H 8.44 0.02 1 434 41 41 ALA HA H 3.72 0.02 1 435 41 41 ALA HB H 1.07 0.02 1 436 41 41 ALA C C 178.5 0.2 1 437 41 41 ALA CA C 55.4 0.2 1 438 41 41 ALA CB C 17.7 0.2 1 439 41 41 ALA N N 121.1 0.2 1 440 42 42 SER H H 8.43 0.02 1 441 42 42 SER HA H 3.72 0.02 1 442 42 42 SER HB2 H 3.76 0.02 2 443 42 42 SER HB3 H 3.76 0.02 2 444 42 42 SER C C 176.9 0.2 1 445 42 42 SER CA C 62.3 0.2 1 446 42 42 SER CB C 62.3 0.2 1 447 42 42 SER N N 112.7 0.2 1 448 43 43 ASN H H 8.15 0.02 1 449 43 43 ASN HA H 4.26 0.02 1 450 43 43 ASN HB2 H 2.87 0.02 2 451 43 43 ASN HB3 H 2.91 0.02 2 452 43 43 ASN HD21 H 6.88 0.02 2 453 43 43 ASN HD22 H 7.46 0.02 2 454 43 43 ASN C C 178.2 0.2 1 455 43 43 ASN CA C 56.6 0.2 1 456 43 43 ASN CB C 38.3 0.2 1 457 43 43 ASN N N 121.6 0.2 1 458 43 43 ASN ND2 N 111.3 0.2 1 459 44 44 LEU H H 8.12 0.02 1 460 44 44 LEU HA H 3.99 0.02 1 461 44 44 LEU HB2 H 1.22 0.02 2 462 44 44 LEU HB3 H 1.88 0.02 2 463 44 44 LEU HD1 H 0.79 0.02 2 464 44 44 LEU HD2 H 0.84 0.02 2 465 44 44 LEU HG H 1.81 0.02 1 466 44 44 LEU C C 179.5 0.2 1 467 44 44 LEU CA C 58.7 0.2 1 468 44 44 LEU CB C 42.1 0.2 1 469 44 44 LEU CD1 C 23.1 0.02 2 470 44 44 LEU CD2 C 26.3 0.02 2 471 44 44 LEU CG C 27.2 0.2 1 472 44 44 LEU N N 121.3 0.2 1 473 45 45 LEU H H 8.21 0.02 1 474 45 45 LEU HA H 3.90 0.02 1 475 45 45 LEU HB2 H 1.28 0.02 2 476 45 45 LEU HB3 H 1.84 0.02 2 477 45 45 LEU HD1 H 0.60 0.02 2 478 45 45 LEU HD2 H 0.60 0.02 2 479 45 45 LEU HG H 1.67 0.02 1 480 45 45 LEU C C 176.6 0.2 1 481 45 45 LEU CA C 57.5 0.2 1 482 45 45 LEU CB C 42.5 0.2 1 483 45 45 LEU CD1 C 24.8 0.02 2 484 45 45 LEU CD2 C 25.9 0.02 2 485 45 45 LEU CG C 27.4 0.2 1 486 45 45 LEU N N 117.0 0.2 1 487 46 46 THR H H 7.77 0.02 1 488 46 46 THR HA H 4.38 0.02 1 489 46 46 THR HB H 4.34 0.02 1 490 46 46 THR HG2 H 1.24 0.02 1 491 46 46 THR C C 175.7 0.2 1 492 46 46 THR CA C 63.6 0.2 1 493 46 46 THR CB C 69.9 0.2 1 494 46 46 THR CG2 C 22.6 0.2 1 495 46 46 THR N N 104.9 0.2 1 496 47 47 THR H H 7.76 0.02 1 497 47 47 THR HA H 4.60 0.02 1 498 47 47 THR HB H 4.18 0.02 1 499 47 47 THR HG2 H 1.22 0.02 1 500 47 47 THR C C 176.4 0.2 1 501 47 47 THR CA C 63.0 0.2 1 502 47 47 THR CB C 71.5 0.2 1 503 47 47 THR CG2 C 21.1 0.2 1 504 47 47 THR N N 110.4 0.2 1 505 48 48 SER H H 8.08 0.02 1 506 48 48 SER HA H 4.74 0.02 1 507 48 48 SER HB2 H 3.88 0.02 2 508 48 48 SER HB3 H 4.07 0.02 2 509 48 48 SER C C 173.3 0.2 1 510 48 48 SER CA C 59.7 0.2 1 511 48 48 SER CB C 64.8 0.2 1 512 48 48 SER N N 115.8 0.2 1 513 49 49 VAL H H 7.27 0.02 1 514 49 49 VAL HA H 4.54 0.02 1 515 49 49 VAL HB H 2.09 0.02 1 516 49 49 VAL HG1 H 0.86 0.02 2 517 49 49 VAL HG2 H 0.95 0.02 2 518 49 49 VAL CA C 58.8 0.2 1 519 49 49 VAL CB C 33.2 0.2 1 520 49 49 VAL CG1 C 21.4 0.02 2 521 49 49 VAL CG2 C 21.4 0.02 2 522 49 49 VAL N N 117.3 0.2 1 523 50 50 PRO HA H 4.44 0.02 1 524 50 50 PRO HB2 H 1.74 0.02 2 525 50 50 PRO HB3 H 2.49 0.02 2 526 50 50 PRO HD2 H 3.51 0.02 2 527 50 50 PRO HD3 H 3.92 0.02 2 528 50 50 PRO HG2 H 2.04 0.02 2 529 50 50 PRO HG3 H 2.04 0.02 2 530 50 50 PRO C C 178.3 0.2 1 531 50 50 PRO CA C 63.3 0.2 1 532 50 50 PRO CB C 32.5 0.2 1 533 50 50 PRO CD C 51.2 0.2 1 534 50 50 PRO CG C 28.0 0.2 1 535 51 51 GLN H H 9.17 0.02 1 536 51 51 GLN HA H 4.12 0.02 1 537 51 51 GLN HB2 H 2.14 0.02 2 538 51 51 GLN HB3 H 2.14 0.02 2 539 51 51 GLN HE21 H 6.84 0.02 2 540 51 51 GLN HE22 H 7.56 0.02 2 541 51 51 GLN HG2 H 2.38 0.02 2 542 51 51 GLN HG3 H 2.38 0.02 2 543 51 51 GLN C C 177.7 0.2 1 544 51 51 GLN CA C 59.8 0.2 1 545 51 51 GLN CB C 28.5 0.2 1 546 51 51 GLN CG C 33.9 0.2 1 547 51 51 GLN N N 125.0 0.2 1 548 51 51 GLN NE2 N 111.9 0.2 1 549 52 52 THR H H 7.81 0.02 1 550 52 52 THR HA H 4.17 0.02 1 551 52 52 THR HB H 4.40 0.02 1 552 52 52 THR HG2 H 1.33 0.02 1 553 52 52 THR C C 175.4 0.2 1 554 52 52 THR CA C 63.2 0.2 1 555 52 52 THR CB C 68.9 0.2 1 556 52 52 THR CG2 C 22.4 0.2 1 557 52 52 THR N N 106.6 0.2 1 558 53 53 GLN H H 7.76 0.02 1 559 53 53 GLN HA H 4.72 0.02 1 560 53 53 GLN HB2 H 1.75 0.02 2 561 53 53 GLN HB3 H 1.75 0.02 2 562 53 53 GLN HE21 H 6.84 0.02 2 563 53 53 GLN HE22 H 7.42 0.02 2 564 53 53 GLN HG2 H 2.36 0.02 2 565 53 53 GLN HG3 H 2.36 0.02 2 566 53 53 GLN C C 176.6 0.2 1 567 53 53 GLN CA C 55.5 0.2 1 568 53 53 GLN CB C 31.3 0.2 1 569 53 53 GLN CG C 33.8 0.2 1 570 53 53 GLN N N 117.5 0.2 1 571 53 53 GLN NE2 N 111.0 0.2 1 572 54 54 CYS H H 7.30 0.02 1 573 54 54 CYS HA H 3.99 0.02 1 574 54 54 CYS HB2 H 2.93 0.02 2 575 54 54 CYS HB3 H 2.93 0.02 2 576 54 54 CYS C C 175.2 0.2 1 577 54 54 CYS CA C 62.6 0.2 1 578 54 54 CYS CB C 27.5 0.2 1 579 54 54 CYS N N 117.4 0.2 1 580 55 55 GLU H H 8.92 0.02 1 581 55 55 GLU HA H 3.91 0.02 1 582 55 55 GLU HB2 H 1.99 0.02 2 583 55 55 GLU HB3 H 2.06 0.02 2 584 55 55 GLU HG2 H 2.14 0.02 2 585 55 55 GLU HG3 H 2.29 0.02 2 586 55 55 GLU C C 178.5 0.2 1 587 55 55 GLU CA C 60.8 0.2 1 588 55 55 GLU CB C 29.3 0.2 1 589 55 55 GLU CG C 37.3 0.2 1 590 55 55 GLU N N 122.2 0.2 1 591 56 56 ALA H H 8.61 0.02 1 592 56 56 ALA HA H 4.17 0.02 1 593 56 56 ALA HB H 1.47 0.02 1 594 56 56 ALA C C 181.9 0.2 1 595 56 56 ALA CA C 55.0 0.2 1 596 56 56 ALA CB C 17.8 0.2 1 597 56 56 ALA N N 122.8 0.2 1 598 57 57 LEU H H 8.21 0.02 1 599 57 57 LEU HA H 4.26 0.02 1 600 57 57 LEU HB2 H 1.42 0.02 2 601 57 57 LEU HB3 H 1.77 0.02 2 602 57 57 LEU HD1 H 0.91 0.02 2 603 57 57 LEU HD2 H 0.89 0.02 2 604 57 57 LEU HG H 1.86 0.02 1 605 57 57 LEU C C 179.9 0.2 1 606 57 57 LEU CA C 57.8 0.2 1 607 57 57 LEU CB C 42.0 0.2 1 608 57 57 LEU CD1 C 23.0 0.02 2 609 57 57 LEU CD2 C 25.4 0.02 2 610 57 57 LEU CG C 27.2 0.2 1 611 57 57 LEU N N 119.2 0.2 1 612 58 58 ALA H H 8.51 0.02 1 613 58 58 ALA HA H 3.98 0.02 1 614 58 58 ALA HB H 1.48 0.02 1 615 58 58 ALA C C 179.6 0.2 1 616 58 58 ALA CA C 55.6 0.2 1 617 58 58 ALA CB C 18.6 0.2 1 618 58 58 ALA N N 123.6 0.2 1 619 59 59 GLN H H 8.37 0.02 1 620 59 59 GLN HA H 4.01 0.02 1 621 59 59 GLN HB2 H 2.18 0.02 2 622 59 59 GLN HB3 H 2.18 0.02 2 623 59 59 GLN HE21 H 6.89 0.02 2 624 59 59 GLN HE22 H 7.46 0.02 2 625 59 59 GLN HG2 H 2.45 0.02 2 626 59 59 GLN HG3 H 2.45 0.02 2 627 59 59 GLN C C 178.1 0.2 1 628 59 59 GLN CA C 58.7 0.2 1 629 59 59 GLN CB C 28.1 0.2 1 630 59 59 GLN CG C 33.5 0.2 1 631 59 59 GLN N N 118.7 0.2 1 632 59 59 GLN NE2 N 112.2 0.2 1 633 60 60 ALA H H 8.21 0.02 1 634 60 60 ALA HA H 4.22 0.02 1 635 60 60 ALA HB H 1.58 0.02 1 636 60 60 ALA C C 180.3 0.2 1 637 60 60 ALA CA C 55.3 0.2 1 638 60 60 ALA CB C 17.9 0.2 1 639 60 60 ALA N N 122.3 0.2 1 640 61 61 PHE H H 8.41 0.02 1 641 61 61 PHE HA H 4.11 0.02 1 642 61 61 PHE HB2 H 3.19 0.02 2 643 61 61 PHE HB3 H 3.41 0.02 2 644 61 61 PHE HD1 H 7.09 0.02 3 645 61 61 PHE HD2 H 7.09 0.02 3 646 61 61 PHE HE1 H 7.30 0.02 3 647 61 61 PHE HE2 H 7.30 0.02 3 648 61 61 PHE HZ H 6.82 0.02 1 649 61 61 PHE C C 178.8 0.2 1 650 61 61 PHE CA C 60.7 0.2 1 651 61 61 PHE CB C 39.4 0.2 1 652 61 61 PHE CD1 C 131.9 0.02 3 653 61 61 PHE CD2 C 131.9 0.02 3 654 61 61 PHE CE1 C 131.0 0.02 3 655 61 61 PHE CE2 C 131.0 0.02 3 656 61 61 PHE CZ C 127.9 0.2 1 657 61 61 PHE N N 121.4 0.2 1 658 62 62 SER H H 8.50 0.02 1 659 62 62 SER HA H 4.10 0.02 1 660 62 62 SER HB2 H 4.12 0.02 2 661 62 62 SER HB3 H 4.12 0.02 2 662 62 62 SER C C 175.6 0.2 1 663 62 62 SER CA C 62.7 0.2 1 664 62 62 SER CB C 62.7 0.2 1 665 62 62 SER N N 115.4 0.2 1 666 63 63 ASN H H 8.84 0.02 1 667 63 63 ASN HA H 4.40 0.02 1 668 63 63 ASN HB2 H 2.77 0.02 2 669 63 63 ASN HB3 H 2.92 0.02 2 670 63 63 ASN HD21 H 7.07 0.02 2 671 63 63 ASN HD22 H 7.65 0.02 2 672 63 63 ASN C C 177.9 0.2 1 673 63 63 ASN CA C 56.0 0.2 1 674 63 63 ASN CB C 37.8 0.2 1 675 63 63 ASN N N 118.7 0.2 1 676 63 63 ASN ND2 N 112.2 0.2 1 677 64 64 SER H H 8.13 0.02 1 678 64 64 SER HA H 4.18 0.02 1 679 64 64 SER HB2 H 3.89 0.02 2 680 64 64 SER HB3 H 3.89 0.02 2 681 64 64 SER C C 176.7 0.2 1 682 64 64 SER CA C 61.9 0.2 1 683 64 64 SER CB C 62.4 0.2 1 684 64 64 SER N N 115.5 0.2 1 685 65 65 LEU H H 7.69 0.02 1 686 65 65 LEU HA H 4.03 0.02 1 687 65 65 LEU HB2 H 1.55 0.02 2 688 65 65 LEU HB3 H 1.64 0.02 2 689 65 65 LEU HD1 H 0.59 0.02 2 690 65 65 LEU HD2 H 0.59 0.02 2 691 65 65 LEU HG H 1.55 0.02 1 692 65 65 LEU C C 178.0 0.2 1 693 65 65 LEU CA C 57.8 0.2 1 694 65 65 LEU CB C 41.6 0.2 1 695 65 65 LEU CD1 C 25.0 0.02 2 696 65 65 LEU CD2 C 25.0 0.02 2 697 65 65 LEU CG C 26.9 0.2 1 698 65 65 LEU N N 123.7 0.2 1 699 66 66 ILE H H 8.36 0.02 1 700 66 66 ILE HA H 3.52 0.02 1 701 66 66 ILE HB H 1.95 0.02 1 702 66 66 ILE HD1 H 0.81 0.02 1 703 66 66 ILE HG12 H 1.30 0.02 2 704 66 66 ILE HG13 H 1.61 0.02 2 705 66 66 ILE HG2 H 0.92 0.02 1 706 66 66 ILE C C 178.8 0.2 1 707 66 66 ILE CA C 64.3 0.2 1 708 66 66 ILE CB C 37.1 0.2 1 709 66 66 ILE CD1 C 12.0 0.2 1 710 66 66 ILE CG1 C 29.2 0.2 1 711 66 66 ILE CG2 C 17.2 0.2 1 712 66 66 ILE N N 118.8 0.2 1 713 67 67 ASN H H 8.29 0.02 1 714 67 67 ASN HA H 4.43 0.02 1 715 67 67 ASN HB2 H 2.74 0.02 2 716 67 67 ASN HB3 H 2.83 0.02 2 717 67 67 ASN HD21 H 6.91 0.02 2 718 67 67 ASN HD22 H 7.56 0.02 2 719 67 67 ASN C C 177.8 0.2 1 720 67 67 ASN CA C 56.3 0.2 1 721 67 67 ASN CB C 38.2 0.2 1 722 67 67 ASN N N 117.5 0.2 1 723 67 67 ASN ND2 N 112.7 0.2 1 724 68 68 ALA H H 8.06 0.02 1 725 68 68 ALA HA H 4.08 0.02 1 726 68 68 ALA HB H 1.50 0.02 1 727 68 68 ALA C C 180.6 0.2 1 728 68 68 ALA CA C 55.3 0.2 1 729 68 68 ALA CB C 17.8 0.2 1 730 68 68 ALA N N 124.2 0.2 1 731 69 69 VAL H H 7.91 0.02 1 732 69 69 VAL HA H 3.54 0.02 1 733 69 69 VAL HB H 2.18 0.02 1 734 69 69 VAL HG1 H 0.84 0.02 2 735 69 69 VAL HG2 H 0.97 0.02 2 736 69 69 VAL C C 177.2 0.2 1 737 69 69 VAL CA C 66.2 0.2 1 738 69 69 VAL CB C 31.6 0.2 1 739 69 69 VAL CG1 C 22.5 0.02 2 740 69 69 VAL CG2 C 22.5 0.02 2 741 69 69 VAL N N 117.3 0.2 1 742 70 70 LYS H H 8.31 0.02 1 743 70 70 LYS HA H 3.91 0.02 1 744 70 70 LYS HB2 H 1.91 0.02 2 745 70 70 LYS HB3 H 1.91 0.02 2 746 70 70 LYS HD2 H 1.65 0.02 2 747 70 70 LYS HD3 H 1.65 0.02 2 748 70 70 LYS HE2 H 2.91 0.02 2 749 70 70 LYS HE3 H 2.91 0.02 2 750 70 70 LYS HG2 H 1.39 0.02 2 751 70 70 LYS HG3 H 1.61 0.02 2 752 70 70 LYS C C 179.4 0.2 1 753 70 70 LYS CA C 60.1 0.2 1 754 70 70 LYS CB C 32.3 0.2 1 755 70 70 LYS CD C 29.2 0.2 1 756 70 70 LYS CE C 41.7 0.2 1 757 70 70 LYS CG C 25.3 0.2 1 758 70 70 LYS N N 120.0 0.2 1 759 71 71 THR H H 8.13 0.02 1 760 71 71 THR HA H 3.99 0.02 1 761 71 71 THR HB H 4.22 0.02 1 762 71 71 THR HG2 H 1.20 0.02 1 763 71 71 THR C C 176.2 0.2 1 764 71 71 THR CA C 65.8 0.2 1 765 71 71 THR CB C 68.9 0.2 1 766 71 71 THR CG2 C 21.5 0.2 1 767 71 71 THR N N 113.7 0.2 1 768 72 72 ARG H H 7.63 0.02 1 769 72 72 ARG HA H 4.14 0.02 1 770 72 72 ARG HB2 H 1.95 0.02 2 771 72 72 ARG HB3 H 2.07 0.02 2 772 72 72 ARG HD2 H 3.24 0.02 2 773 72 72 ARG HD3 H 3.24 0.02 2 774 72 72 ARG HG2 H 1.66 0.02 2 775 72 72 ARG HG3 H 1.82 0.02 2 776 72 72 ARG C C 178.1 0.2 1 777 72 72 ARG CA C 58.5 0.2 1 778 72 72 ARG CB C 29.9 0.2 1 779 72 72 ARG CD C 43.7 0.2 1 780 72 72 ARG CG C 27.0 0.2 1 781 72 72 ARG N N 121.9 0.2 1 782 73 73 LEU H H 8.05 0.02 1 783 73 73 LEU HA H 4.13 0.02 1 784 73 73 LEU HB2 H 1.54 0.02 2 785 73 73 LEU HB3 H 1.82 0.02 2 786 73 73 LEU HD1 H 0.87 0.02 2 787 73 73 LEU HD2 H 0.89 0.02 2 788 73 73 LEU HG H 1.67 0.02 1 789 73 73 LEU C C 178.5 0.2 1 790 73 73 LEU CA C 56.4 0.2 1 791 73 73 LEU CB C 41.6 0.2 1 792 73 73 LEU CD1 C 22.8 0.02 2 793 73 73 LEU CD2 C 25.6 0.02 2 794 73 73 LEU CG C 25.9 0.2 1 795 73 73 LEU N N 118.9 0.2 1 796 74 74 GLU H H 7.92 0.02 1 797 74 74 GLU HA H 4.08 0.02 1 798 74 74 GLU HB2 H 1.96 0.02 2 799 74 74 GLU HB3 H 2.03 0.02 2 800 74 74 GLU HG2 H 2.21 0.02 2 801 74 74 GLU HG3 H 2.34 0.02 2 802 74 74 GLU C C 177.2 0.2 1 803 74 74 GLU CA C 57.5 0.2 1 804 74 74 GLU CB C 29.7 0.2 1 805 74 74 GLU CG C 36.0 0.2 1 806 74 74 GLU N N 119.2 0.2 1 807 75 75 HIS H H 8.05 0.02 1 808 75 75 HIS HA H 4.55 0.02 1 809 75 75 HIS HB2 H 3.18 0.02 2 810 75 75 HIS HB3 H 3.18 0.02 2 811 75 75 HIS C C 174.9 0.2 1 812 75 75 HIS CA C 56.0 0.2 1 813 75 75 HIS CB C 28.8 0.2 1 814 75 75 HIS N N 117.2 0.2 1 815 76 76 HIS H H 8.23 0.02 1 816 76 76 HIS HA H 4.60 0.02 1 817 76 76 HIS HB2 H 3.11 0.02 2 818 76 76 HIS HB3 H 3.18 0.02 2 819 76 76 HIS C C 174.6 0.2 1 820 76 76 HIS CA C 55.8 0.2 1 821 76 76 HIS CB C 29.3 0.2 1 822 76 76 HIS N N 118.4 0.2 1 823 77 77 HIS H H 8.37 0.02 1 824 77 77 HIS HA H 4.62 0.02 1 825 77 77 HIS HB2 H 3.13 0.02 2 826 77 77 HIS HB3 H 3.13 0.02 2 827 77 77 HIS C C 174.4 0.2 1 828 77 77 HIS CA C 55.5 0.2 1 829 77 77 HIS CB C 29.4 0.2 1 830 77 77 HIS N N 119.1 0.2 1 831 78 78 HIS H H 8.48 0.02 1 832 78 78 HIS HA H 4.64 0.02 1 833 78 78 HIS HB2 H 3.12 0.02 2 834 78 78 HIS HB3 H 3.12 0.02 2 835 78 78 HIS C C 174.1 0.2 1 836 78 78 HIS CA C 55.4 0.2 1 837 78 78 HIS CB C 29.6 0.2 1 838 78 78 HIS N N 119.9 0.2 1 839 79 79 HIS H H 8.49 0.02 1 840 79 79 HIS HA H 4.62 0.02 1 841 79 79 HIS HB2 H 3.18 0.02 2 842 79 79 HIS HB3 H 3.18 0.02 2 843 79 79 HIS C C 173.6 0.2 1 844 79 79 HIS CA C 55.5 0.2 1 845 79 79 HIS CB C 29.5 0.2 1 846 79 79 HIS N N 120.5 0.2 1 847 80 80 HIS H H 8.32 0.02 1 848 80 80 HIS HA H 4.43 0.02 1 849 80 80 HIS HB2 H 3.10 0.02 2 850 80 80 HIS HB3 H 3.22 0.02 2 851 80 80 HIS CA C 57.0 0.2 1 852 80 80 HIS CB C 29.6 0.2 1 853 80 80 HIS N N 125.4 0.2 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Experiment_label "3D 1H-15N NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 1H H 2 15N N 3 1H HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 120.477 3.157 8.689 2089281 117.937 3.226 8.471 1768845 123.529 0.608 8.511 1686936 123.465 2.827 8.506 1149877 119.495 2.636 7.941 817361 122.098 0.793 7.592 734505 115.061 1.185 6.973 854723 120.359 1.340 8.247 1068332 116.913 6.929 8.863 1155241 116.915 2.877 8.862 6423823 116.916 0.936 8.862 3675036 120.956 1.963 7.433 1192306 122.162 3.487 8.500 1580533 122.159 2.483 8.500 2699210 121.764 2.488 8.950 732887 120.023 8.418 7.651 874004 120.038 0.887 7.652 1025544 120.030 0.787 7.651 748098 113.479 4.105 7.444 872048 113.407 3.794 7.448 951536 113.415 0.647 7.446 879523 121.448 3.366 7.872 1433604 121.435 2.179 7.870 883406 123.547 4.215 8.903 737223 123.575 4.125 8.908 618416 123.434 4.385 8.907 645826 117.637 8.228 8.656 1073862 122.701 8.237 7.307 789205 115.807 4.367 8.351 5202272 115.800 4.194 8.351 3222278 115.763 1.840 8.352 603113 119.903 3.480 8.207 1290220 119.860 4.366 8.205 1115594 119.858 4.203 8.207 2579009 122.137 1.683 7.894 1481219 116.761 2.114 8.551 4774218 116.772 0.660 8.552 651803 107.118 7.307 8.468 1131361 107.111 6.826 8.466 772568 107.106 4.033 8.467 1117348 107.117 3.476 8.467 4387032 107.115 2.217 8.467 1830767 123.621 1.073 8.591 684600 123.546 1.921 8.584 569346 119.383 2.627 8.395 4186549 119.338 0.819 8.395 1246976 121.125 0.606 8.437 1418795 112.644 7.947 8.424 682147 112.685 0.813 8.425 1064669 112.659 1.515 8.424 710968 117.341 6.818 7.259 975420 117.427 2.675 7.295 1545157 122.266 2.673 8.910 860371 122.170 4.163 8.917 754356 119.168 2.298 8.213 622638 119.116 2.171 8.219 626399 119.178 1.825 8.214 6363580 123.486 2.695 8.509 1018752 122.290 2.932 8.217 394994 115.421 8.162 8.497 995634 123.666 3.918 7.685 3132033 117.480 4.098 8.283 951772 124.213 7.653 8.049 951796 124.205 3.751 8.054 600197 124.199 1.276 8.056 632515 117.328 3.933 7.908 729240 117.336 1.948 7.907 1172233 119.955 1.246 8.307 630637 113.702 1.418 8.134 799234 113.692 0.875 8.132 595562 121.869 8.078 7.626 5556086 121.874 4.167 7.625 6073843 121.871 1.850 7.626 4122384 118.833 1.235 8.051 817373 117.273 7.197 8.046 1076892 117.240 7.606 8.043 820437 117.224 1.989 8.049 3865849 109.767 0.815 6.906 3434570 112.195 0.919 7.461 742651 112.170 0.819 7.462 881327 112.239 0.914 6.888 921410 112.252 0.814 6.890 1392140 112.170 4.119 7.461 647523 112.748 2.799 7.559 3206120 112.755 2.797 6.902 2687826 111.671 2.879 6.898 1882656 111.671 2.884 7.471 2417274 112.798 1.826 7.467 1813625 112.793 1.675 7.468 1384962 112.773 3.251 7.466 2397544 111.307 0.878 7.450 1448370 111.288 0.868 6.874 1294278 111.296 4.179 7.453 1052706 111.289 4.187 6.874 803422 117.945 7.971 8.467 1144133 115.097 1.978 6.972 917332 122.162 2.779 8.501 5181014 121.450 8.400 7.872 744462 123.539 4.243 8.909 808017 117.615 2.871 8.662 5074286 122.729 2.888 7.308 966233 115.805 0.791 8.351 2020415 121.450 0.606 8.137 860751 106.552 1.880 7.817 631851 117.442 2.308 7.294 1943233 122.170 0.873 8.918 2348126 123.562 2.193 8.512 915052 115.420 0.597 8.499 1420517 115.420 0.818 8.497 743519 118.860 2.767 8.355 648944 115.820 2.101 8.073 590287 118.601 0.537 9.023 644449 120.473 4.297 8.690 5704784 120.446 1.975 8.688 723047 117.944 4.695 8.470 11562219 117.945 4.404 8.470 5309509 117.940 3.857 8.471 7446212 123.495 4.400 8.492 21465960 123.496 3.867 8.494 7044932 123.506 4.072 8.495 8970845 123.507 0.937 8.498 5068014 123.507 1.071 8.493 4058472 123.512 1.515 8.497 20121192 123.509 2.908 8.500 1093863 123.496 7.963 8.492 9219362 123.496 7.083 8.494 970578 118.715 4.403 7.963 1894378 118.731 3.854 7.966 2851236 118.726 8.487 7.964 8334748 118.734 4.081 7.966 13208601 118.718 0.937 7.966 2021385 118.736 1.076 7.963 1693859 118.737 1.521 7.965 7107674 118.730 4.846 7.965 7061760 118.733 2.667 7.964 8240602 118.732 2.970 7.965 5220682 118.734 7.064 7.964 6082664 118.737 6.751 7.962 1421376 118.742 9.016 7.962 2241134 118.758 4.555 7.965 677779 118.727 0.462 7.965 833240 118.712 0.569 7.966 704191 118.612 8.512 9.020 701474 118.596 4.854 9.021 13198241 118.597 2.665 9.022 3090354 118.594 2.970 9.022 3737288 118.592 7.069 9.023 2014600 118.592 4.549 9.022 4495494 118.594 4.026 9.022 5245522 118.593 4.332 9.021 3085045 118.590 8.414 9.029 637262 118.584 2.026 9.022 1547405 118.587 2.508 9.023 1489186 118.602 7.744 9.022 796840 118.614 0.460 9.018 570681 118.592 7.953 9.023 2434612 118.596 2.357 9.021 3118322 122.813 4.551 8.896 14157993 122.825 4.030 8.897 3618254 122.807 4.344 8.897 6209199 122.816 2.670 8.895 9828612 122.825 8.390 8.895 5220979 122.807 1.433 8.896 1282815 122.827 7.939 8.894 1062026 122.397 4.536 8.389 2010914 122.393 4.333 8.390 3315197 122.385 8.895 8.391 5448270 122.405 4.433 8.390 3199683 122.399 2.672 8.391 5693659 122.392 4.144 8.391 6465386 122.401 1.419 8.390 14945577 122.404 7.934 8.390 7123866 122.404 2.354 8.388 1099065 122.373 7.755 8.396 1172175 119.508 9.017 7.937 923497 119.474 4.529 7.940 764869 119.502 4.330 7.941 1133728 119.490 8.905 7.940 809470 119.475 4.445 7.939 973501 119.500 8.394 7.941 5753252 119.495 1.427 7.942 7129366 119.499 2.501 7.940 4295906 119.485 7.744 7.943 6928250 119.536 0.775 7.940 555367 119.539 8.622 7.935 899076 119.272 4.101 7.922 10542047 119.485 2.361 7.941 8782700 111.699 2.382 7.117 2340542 111.696 2.384 7.767 3083038 111.702 2.505 7.116 1699391 111.671 2.500 7.767 2182852 111.724 0.571 7.118 554363 111.680 0.576 7.765 582931 119.194 4.436 7.739 2106246 119.191 4.084 7.737 2966838 119.197 2.359 7.739 3546330 119.192 3.927 7.735 5515091 119.195 1.858 7.735 7561456 119.198 8.634 7.742 5283394 119.205 0.463 7.740 1279210 119.195 1.502 7.737 8397504 119.190 0.791 7.719 4018921 113.968 4.437 8.637 1350838 113.984 2.673 8.636 542508 113.972 7.939 8.636 981128 113.963 7.739 8.635 6631203 113.966 1.496 8.636 4641604 113.965 1.849 8.636 4707528 113.969 0.788 8.637 1794502 113.966 4.005 8.636 6059010 113.963 3.871 8.636 10616136 113.966 7.587 8.637 5717674 113.984 6.957 8.636 845735 113.957 0.921 8.635 873534 122.144 8.636 7.590 6511934 122.137 3.872 7.590 6136150 122.140 1.428 7.590 17712758 122.149 6.970 7.590 6576204 122.128 0.644 7.589 991899 122.125 8.242 7.591 1243218 122.082 0.987 7.591 662097 122.137 4.073 7.590 10581722 115.068 3.932 6.973 1420521 115.075 7.587 6.971 3913744 115.074 1.420 6.972 7427376 115.078 3.024 6.972 2622801 115.072 1.683 6.972 5170168 115.071 0.354 6.973 2315614 115.069 0.645 6.972 3971625 115.071 8.245 6.972 4119278 115.083 0.978 6.972 1208957 115.066 4.065 6.972 1849296 120.303 0.777 8.247 1489153 120.353 4.012 8.245 2053896 120.345 1.422 8.244 1487535 120.360 6.969 8.244 4225467 120.357 3.019 8.246 1175179 120.350 1.684 8.246 3434791 120.352 0.352 8.246 606009 120.357 0.641 8.245 2647960 120.348 3.477 8.245 2439721 120.353 1.990 8.245 5565870 120.353 0.976 8.245 7003381 120.359 8.859 8.245 3326346 120.385 2.742 8.245 606399 120.344 2.832 8.247 561394 116.924 4.042 8.862 2600650 116.910 1.427 8.865 803566 116.920 0.648 8.864 642843 116.908 8.244 8.863 4410054 116.927 3.478 8.864 1352823 116.920 1.988 8.862 4727584 116.912 4.448 8.862 4197607 116.910 2.753 8.863 5332193 116.915 7.439 8.863 5239334 116.950 8.489 8.856 1185750 111.645 3.863 6.898 773555 111.641 3.868 7.474 751612 111.646 4.068 6.897 698167 111.613 4.057 7.470 786443 111.726 8.859 6.902 464320 111.664 8.859 7.470 613512 111.678 2.759 6.901 1659938 111.659 2.754 7.471 1982241 120.935 4.082 7.434 1074641 120.930 1.433 7.433 611986 120.940 6.951 7.432 693500 120.987 0.634 7.435 600361 120.950 8.248 7.436 520363 120.953 0.947 7.434 814702 120.952 8.864 7.433 4182802 120.944 4.448 7.434 1490551 120.952 4.682 7.434 3365212 120.952 2.962 7.434 7185249 120.951 8.498 7.434 5200258 120.976 1.590 7.433 644186 120.950 1.157 7.433 2758331 120.946 2.760 7.434 7223530 122.159 0.646 8.500 737594 122.280 4.430 8.492 817087 122.171 7.436 8.499 4112345 122.156 4.686 8.500 954302 122.174 2.949 8.499 2179516 122.177 4.118 8.498 2569996 122.179 8.940 8.499 3472651 122.154 1.006 8.501 999202 122.168 1.941 8.501 3067099 122.128 7.577 8.500 1106219 122.164 1.161 8.501 2646968 121.766 4.447 8.948 1373178 121.770 7.452 8.951 773304 121.767 8.496 8.949 3361168 121.771 4.119 8.951 975751 121.751 2.736 8.948 2038988 121.763 3.545 8.948 2653322 121.754 1.953 8.948 9353286 121.762 1.028 8.947 2811414 121.765 0.886 8.949 4437858 121.771 7.571 8.949 3334731 121.771 1.594 8.948 928949 120.368 4.449 7.571 1096370 120.375 4.682 7.571 1943616 120.349 2.755 7.572 884214 120.375 8.489 7.572 1036536 120.363 8.947 7.572 4504665 120.360 3.552 7.571 1446236 120.369 1.972 7.572 6004157 120.372 0.895 7.571 3906003 120.366 4.248 7.572 4947320 120.369 1.592 7.572 12453037 120.042 2.938 7.651 367958 120.024 4.120 7.653 2158082 120.090 8.943 7.653 517648 120.043 4.239 7.653 1546715 120.042 1.590 7.652 4331545 120.032 3.772 7.653 3591046 120.030 2.600 7.654 6668742 120.031 1.161 7.652 10655597 120.039 1.944 7.650 2045132 119.200 3.549 7.704 1120372 119.194 2.601 7.706 2939054 119.202 1.162 7.703 3234497 119.199 2.139 7.705 3232958 119.193 0.860 7.706 3208645 119.193 1.910 7.719 6587760 119.210 8.393 7.706 3645988 118.412 1.164 8.392 1077546 118.402 7.697 8.394 4462873 118.554 0.873 8.386 2319323 118.496 4.107 8.387 4866948 118.429 2.093 8.392 8847956 118.560 2.442 8.386 4573682 118.480 7.448 8.389 785450 123.247 4.244 8.450 1214623 123.220 3.781 8.454 2040092 123.234 1.173 8.450 1038645 123.199 2.434 8.451 758055 123.210 3.978 8.450 5489924 123.200 1.966 8.450 12208848 123.153 2.760 8.455 898148 123.195 7.443 8.452 4588036 123.190 3.340 8.444 376202 123.230 7.679 8.448 1354336 113.424 1.170 7.446 1484077 113.418 8.445 7.445 4485032 113.416 3.950 7.446 3411652 113.412 0.945 7.442 871769 113.425 1.952 7.446 4548434 113.430 4.386 7.445 3550473 113.411 2.736 7.446 4778010 113.423 3.358 7.446 3227281 113.436 7.668 7.444 2291740 113.432 8.100 7.446 5400903 113.417 3.011 7.439 432324 113.417 1.395 7.442 1227973 113.404 7.866 7.447 1321787 120.659 1.926 8.099 3118891 120.658 4.108 8.100 2848750 120.643 7.444 8.100 5793168 120.654 4.385 8.100 2481625 120.640 2.734 8.099 1173097 120.654 3.364 8.099 1028347 120.630 1.674 8.099 1046323 120.640 3.018 8.102 463352 120.647 1.399 8.100 5562680 120.641 7.873 8.101 5352767 120.664 1.185 8.100 1302436 120.648 3.932 8.100 14216163 121.445 0.642 7.873 1976271 121.446 4.113 7.870 2011906 121.456 0.785 7.872 1519534 121.497 1.929 7.873 1875364 121.452 7.444 7.870 2164679 121.454 2.734 7.873 1419193 121.454 1.396 7.870 2134967 121.452 4.417 7.872 5163992 121.450 1.185 7.872 13919638 121.443 3.450 7.873 1262234 121.451 3.929 7.873 9868890 123.508 4.717 8.907 8570823 123.512 2.571 8.908 2673369 123.507 3.722 8.907 3870697 123.506 2.114 8.907 8533323 123.513 0.910 8.906 3875086 123.503 1.056 8.907 5762332 123.518 8.658 8.909 3518805 117.635 4.716 8.660 980363 117.605 2.576 8.661 1600829 117.640 3.454 8.658 479714 117.625 8.904 8.660 3832754 117.615 3.725 8.662 1832578 117.615 2.121 8.661 5750191 117.617 0.906 8.661 5695175 117.620 1.046 8.660 2128370 117.616 4.252 8.661 5465926 117.620 7.303 8.662 6148820 117.620 0.609 8.661 925565 117.590 1.496 8.661 692717 117.616 8.348 8.658 1277956 117.630 1.662 8.662 350511 122.730 6.756 7.306 806728 122.732 2.575 7.305 822495 122.731 3.472 7.307 1051477 122.722 8.658 7.306 4138723 122.714 4.259 7.308 1510123 122.727 2.798 7.309 929988 122.729 3.831 7.307 2881491 122.722 0.605 7.307 4540440 122.724 1.482 7.307 3500155 122.735 1.187 7.306 1535099 122.736 8.348 7.307 3941490 122.731 0.894 7.306 1376288 122.724 2.193 7.307 3338440 115.811 1.183 8.350 2194264 115.797 3.476 8.351 2556784 115.820 2.187 8.348 893179 115.796 7.306 8.352 3807838 115.795 0.615 8.350 2318659 115.792 1.479 8.350 2057254 115.790 1.659 8.351 494560 115.821 7.885 8.349 857876 115.793 1.321 8.351 871367 115.800 3.788 8.351 3997064 119.897 4.094 8.204 2476067 119.923 1.661 8.206 2446518 119.883 2.071 8.205 3235563 119.883 7.889 8.206 2583408 119.885 3.759 8.206 1466227 119.876 0.828 8.206 4164731 119.855 1.813 8.207 3613004 122.156 4.232 7.892 629818 122.145 0.464 7.892 748461 122.158 8.207 7.893 2576528 122.128 4.077 7.891 960174 122.152 2.057 7.891 1879956 122.138 3.733 7.891 3220201 122.142 1.879 7.892 7243036 122.133 1.088 7.893 2217966 122.130 8.483 7.893 3668968 122.098 1.328 7.893 894355 122.138 1.482 7.892 578395 122.138 0.870 7.892 4643594 122.677 0.743 8.486 2880446 122.677 0.781 8.487 3163896 122.677 0.465 8.485 1030379 122.668 7.893 8.487 4073894 122.631 1.889 8.487 3398676 122.684 0.848 8.488 3564634 122.664 3.742 8.488 4759333 122.669 1.320 8.487 7250766 116.766 0.811 8.549 3130189 116.765 3.738 8.550 1284438 116.770 4.020 8.549 2669508 116.764 0.979 8.550 2462178 116.771 1.475 8.549 2169937 116.768 1.318 8.550 3154516 107.106 0.820 8.467 1410995 107.120 3.726 8.465 1369453 107.115 0.984 8.466 955264 107.119 1.321 8.464 555898 107.117 1.484 8.467 1268116 107.115 3.341 8.467 3760706 107.132 2.840 8.463 524722 107.125 1.074 8.468 819347 123.607 0.967 8.589 1339343 123.604 0.847 8.586 1599900 123.626 1.319 8.582 803940 123.624 3.345 8.591 2013095 123.621 3.475 8.590 2356875 123.629 4.268 8.589 4197174 123.620 2.714 8.592 4834328 123.628 2.827 8.590 6180309 123.639 6.893 8.587 601142 123.637 7.248 8.589 1071240 123.609 2.080 8.593 563498 123.595 2.250 8.589 752353 123.620 3.734 8.590 2516152 109.773 0.812 7.244 3515383 109.763 0.970 6.905 956284 109.763 0.970 7.245 1264301 109.766 3.736 6.908 656551 109.763 3.742 7.244 815655 109.743 8.600 6.907 475221 109.766 8.589 7.245 734640 109.789 4.262 6.906 576443 109.779 4.267 7.243 917364 109.756 2.716 6.906 1177360 109.769 2.709 7.244 1967276 109.761 2.820 6.904 1219630 109.783 2.823 7.245 1988604 109.773 6.902 7.245 38075736 109.760 7.245 6.907 35106228 119.397 0.981 8.395 1815088 119.371 3.730 8.393 1012340 119.389 4.021 8.397 1492595 119.458 1.482 8.404 620316 119.403 8.580 8.393 3760214 119.407 2.830 8.395 2460026 119.365 4.172 8.396 2885846 119.430 2.077 8.394 2413395 119.462 2.255 8.393 3567667 121.076 2.073 8.438 2259912 121.073 2.266 8.437 2495833 121.086 3.728 8.439 3574065 121.089 1.081 8.438 7532574 121.108 0.811 8.436 3374624 112.679 3.328 8.424 698622 112.675 4.264 8.425 1684316 112.686 1.080 8.425 4731448 112.697 2.893 8.424 877015 112.682 1.840 8.428 496401 112.680 0.596 8.425 3141482 112.686 8.137 8.426 4697566 112.677 3.745 8.425 10269391 121.452 1.085 8.134 1166736 121.532 2.898 8.144 9954261 121.546 4.270 8.144 5405387 121.543 8.420 8.144 5307874 121.529 3.745 8.144 5057280 111.274 4.240 6.873 771459 111.309 4.262 7.451 930597 111.341 2.894 6.877 1811516 111.473 2.890 6.892 1875048 111.467 2.882 7.464 2587110 111.340 2.896 7.456 2916366 111.291 0.840 6.869 1245039 111.291 0.840 7.446 1315146 111.299 1.948 6.871 467069 111.251 1.948 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8.073 2312034 115.780 4.182 8.075 2796999 115.793 4.070 8.077 3488440 115.829 7.258 8.073 6908748 115.821 0.876 8.072 2630673 115.801 1.230 8.074 1840709 115.793 3.896 8.074 5115158 117.320 1.238 7.265 777677 117.292 8.071 7.262 7669954 117.316 4.761 7.266 3138782 117.295 4.555 7.263 4002945 117.301 2.102 7.263 5430866 117.307 0.875 7.264 10036812 117.319 3.515 7.265 858986 117.344 3.937 7.270 3707208 124.994 4.454 9.170 7209175 124.994 1.753 9.170 1012198 124.996 4.130 9.170 2744170 124.996 2.164 9.170 4049488 124.999 2.385 9.169 2239253 125.006 7.806 9.168 1768810 111.905 0.865 6.835 1089082 111.908 0.869 7.556 1669184 111.924 4.143 6.836 722090 111.924 4.132 7.557 1014916 111.900 2.389 6.835 2185694 111.901 2.392 7.556 4704943 106.557 1.751 7.813 1915660 106.569 2.486 7.812 1153700 106.557 9.164 7.812 2116908 106.544 2.123 7.813 2470447 106.561 4.170 7.812 4213106 106.571 4.422 7.811 2510460 106.566 1.336 7.812 5768736 106.576 7.293 7.811 1455601 106.561 2.366 7.813 1932914 117.521 4.427 7.754 856051 117.488 2.146 7.755 962073 117.512 4.167 7.755 1940988 117.500 1.340 7.750 865594 117.503 4.726 7.754 2511977 117.506 2.344 7.754 4322740 117.510 7.292 7.753 9208619 117.471 4.001 7.752 921844 117.513 2.941 7.756 959524 117.525 1.456 7.750 509638 117.497 0.905 7.753 1484299 117.506 1.755 7.753 4649857 111.010 2.048 6.839 950125 111.000 2.051 7.425 820281 111.023 2.361 6.838 2085188 111.018 2.356 7.422 3438542 111.052 1.757 6.837 757725 111.036 1.758 7.425 845072 117.456 2.502 7.293 527461 117.421 4.120 7.290 2585031 117.431 1.331 7.289 527567 117.430 7.756 7.295 10632844 117.433 1.761 7.293 2365612 117.419 3.993 7.291 4509826 117.438 2.940 7.294 5500318 117.443 8.914 7.296 2713920 117.438 1.471 7.292 595460 122.192 7.757 8.917 581728 122.214 7.292 8.916 2711042 122.203 2.940 8.916 2214300 122.206 3.916 8.917 4258846 122.215 1.993 8.918 6501689 122.217 2.293 8.916 3418275 122.220 8.604 8.916 5234912 122.186 1.483 8.917 1552253 122.196 8.214 8.916 770600 122.762 4.723 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1.585 8.497 1041383 115.418 3.192 8.497 2163239 115.429 3.407 8.497 2853250 115.441 7.098 8.499 959469 115.426 8.838 8.497 2875551 115.467 2.940 8.496 552962 115.423 4.108 8.498 9985231 118.681 8.490 8.841 3865329 118.653 4.414 8.844 4528860 118.656 2.778 8.843 4503729 118.662 2.933 8.843 6066056 118.680 7.066 8.841 653131 118.680 7.660 8.842 1459697 118.668 8.131 8.843 4641486 118.631 0.826 8.843 677371 118.671 1.595 8.840 1191376 118.663 4.111 8.843 7521958 112.216 2.193 7.066 583880 112.253 2.199 7.654 496464 112.253 2.463 7.068 1677423 112.241 2.465 7.654 1287194 112.268 4.231 7.068 1156942 112.253 4.236 7.657 1261715 112.249 2.778 7.069 1799417 112.233 2.779 7.656 2205122 112.252 2.933 7.067 2381890 112.236 2.929 7.654 2681113 115.473 1.588 8.133 1596902 115.475 8.841 8.133 4609423 115.481 4.412 8.132 1569045 115.468 2.781 8.135 3033238 115.472 2.932 8.133 3357628 115.479 4.190 8.134 6139780 115.477 3.908 8.134 8164554 115.484 7.682 8.134 5515588 123.664 8.130 7.686 3869926 123.669 4.037 7.686 4075048 123.663 1.565 7.686 7616650 123.668 0.596 7.686 2478923 123.682 8.346 7.685 3715096 118.871 4.413 8.355 1458934 118.818 7.682 8.352 3171425 118.818 0.596 8.355 1689216 118.841 3.524 8.353 2673878 118.838 1.955 8.353 5527002 118.833 1.314 8.355 2923728 118.830 1.608 8.355 7008927 118.836 0.923 8.355 2893680 118.818 7.901 8.357 788273 117.474 4.192 8.286 1288403 117.481 3.519 8.283 1170710 117.503 1.948 8.284 3945250 117.494 1.315 8.288 608341 117.507 1.613 8.284 1477959 117.491 0.925 8.285 2371110 117.476 4.432 8.285 4585558 117.489 2.827 8.284 6638730 117.471 8.056 8.286 4276406 117.458 1.519 8.283 1420256 112.790 2.770 6.902 2655500 112.710 4.201 6.899 564406 112.744 4.191 7.562 822526 112.761 4.428 6.903 602665 112.681 4.431 7.562 720450 124.207 0.599 8.053 698796 124.233 3.532 8.055 783591 124.217 1.941 8.054 689200 124.204 4.437 8.054 1553557 124.199 2.759 8.054 2835515 124.201 2.823 8.053 2878274 124.201 4.081 8.054 5464781 124.201 1.506 8.054 10460732 124.195 2.186 8.053 550911 124.207 0.966 8.053 1097234 124.200 8.287 8.053 5166419 117.338 1.258 7.907 754886 117.338 0.603 7.905 779344 117.331 4.440 7.900 537383 117.330 4.082 7.910 1593989 117.337 1.508 7.906 4531256 117.339 2.187 7.906 4870239 117.333 0.860 7.907 3575320 117.341 0.978 7.906 5754634 117.341 3.539 7.906 3771313 117.352 8.309 7.907 4396442 119.958 4.442 8.308 1901309 119.931 1.484 8.311 1856454 119.969 7.904 8.309 4564558 119.961 2.185 8.311 2974533 119.995 0.961 8.309 2610696 119.958 3.920 8.311 4183968 119.936 1.410 8.313 1757483 119.975 1.624 8.310 3570441 119.964 1.917 8.310 7249534 119.942 2.921 8.308 528923 119.947 8.138 8.312 4383576 119.925 4.238 8.307 771732 119.938 7.630 8.311 597511 119.952 0.868 8.310 2850866 119.971 3.537 8.309 1738517 113.690 4.438 8.130 911557 113.712 3.535 8.132 602327 113.694 8.301 8.132 4224804 113.688 1.919 8.133 4721822 113.680 1.642 8.134 1169497 113.687 3.983 8.133 5262242 113.694 4.223 8.132 6323296 113.688 1.212 8.134 3159913 113.700 7.625 8.133 4583209 121.871 3.540 7.626 1618060 121.896 0.861 7.623 1102402 121.924 3.996 7.621 2535918 121.882 1.221 7.624 2392116 121.872 1.948 7.626 6097496 121.870 2.067 7.626 5023920 121.878 1.675 7.626 2179058 121.864 3.244 7.626 1134316 121.861 7.922 7.625 1042237 118.818 3.539 8.050 597408 118.829 3.934 8.052 1860429 118.846 7.623 8.051 4367952 118.861 2.058 8.049 2712791 118.846 3.231 8.045 615244 118.845 1.553 8.051 3653220 118.846 1.825 8.051 10641096 118.851 0.875 8.051 3922540 118.846 4.134 8.050 5286215 119.276 1.219 7.918 650092 119.314 1.534 7.921 2542268 119.196 1.833 7.919 4965690 119.174 0.876 7.917 1816572 119.249 2.016 7.921 10801253 119.236 2.211 7.921 3024062 119.199 3.178 7.915 637723 117.230 4.095 8.049 8752210 117.268 2.207 8.049 955178 117.226 2.347 8.048 797775 117.228 4.561 8.049 7896779 117.223 3.173 8.049 8797160 118.392 4.583 8.226 2847902 118.388 3.113 8.226 2220025 118.391 3.202 8.226 2121510 119.060 4.610 8.370 961910 119.054 3.116 8.368 714697 125.383 3.181 8.321 3736080 125.384 4.442 8.319 2828459 ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Experiment_label "3D 1H-13C NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 1H H 2 13C C 3 1H "Aliphatic H" stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 11.938 2.450 0.805 3120090 11.945 6.880 0.804 1413089 11.941 7.450 0.804 922818 14.324 2.365 0.641 745406 14.312 3.347 0.639 1071368 64.921 7.665 3.017 790476 64.936 1.944 3.018 556268 64.909 0.739 3.018 856633 58.775 1.746 4.546 517782 59.193 1.592 3.980 1508589 25.500 2.292 0.884 5261187 58.929 7.437 4.110 758098 23.326 7.298 0.803 2133143 23.331 7.094 0.803 2039178 23.283 2.169 0.971 8962303 26.630 2.603 0.801 1433906 26.581 1.946 0.798 4852528 26.202 3.715 0.773 2621412 26.621 8.432 0.802 3281193 22.970 8.190 0.860 2551113 23.005 8.080 1.046 1032916 23.106 8.052 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2386922 65.718 2.335 3.982 1049014 68.846 1.500 4.219 792663 68.854 8.122 4.220 4809366 68.829 3.980 4.220 4963691 68.864 1.201 4.218 11352646 68.851 7.616 4.220 2623614 68.808 1.932 4.218 829740 21.436 8.119 1.203 4749816 21.458 3.980 1.202 8346814 21.446 7.615 1.202 2392794 21.400 7.905 1.203 875802 21.547 1.930 1.204 1088478 58.551 1.205 4.142 1613800 58.562 7.615 4.148 3713340 58.512 1.666 4.140 2944063 58.552 1.825 4.144 4287178 58.505 3.222 4.149 1519670 58.525 8.049 4.141 1917328 29.827 7.613 1.948 2167652 29.843 7.615 2.067 2149308 29.652 8.044 1.955 2735567 43.755 7.453 3.243 727043 43.732 0.853 3.242 1648310 43.731 4.374 3.238 975916 43.728 1.233 3.240 1994549 43.746 7.614 3.241 631334 43.721 4.140 3.240 882253 43.728 1.938 3.241 2530308 43.722 2.066 3.240 2304359 43.721 1.663 3.241 3543756 43.720 1.821 3.240 3829500 43.757 8.045 3.248 342825 26.948 7.455 1.666 389929 26.929 7.617 1.666 1147056 26.921 7.617 1.825 1509313 26.977 4.139 1.667 1315330 26.962 4.130 1.821 2661480 26.982 2.064 1.667 2735935 27.080 2.061 1.817 4899306 26.949 3.230 1.666 2511897 26.948 3.233 1.823 2563215 27.003 8.043 1.668 725940 26.941 8.045 1.820 4780090 56.536 8.037 4.124 3447422 56.638 1.539 4.118 4536227 56.490 1.812 4.124 6464168 56.482 0.860 4.124 12078755 56.604 7.912 4.114 2190659 41.646 8.037 1.546 2247583 41.648 8.039 1.813 2874374 41.640 4.112 1.814 1862811 41.644 7.910 1.544 1266542 41.665 7.913 1.816 1522945 41.636 4.110 1.548 2655176 41.600 0.883 1.805 10010992 41.600 0.874 1.540 8342312 22.911 8.075 0.858 4092361 22.837 4.118 0.859 11569974 22.891 1.813 0.860 26835056 22.824 1.545 0.861 6457545 25.588 8.040 0.883 1706915 25.563 4.119 0.881 1640304 25.559 1.813 0.884 18499800 57.449 7.935 4.080 11096084 57.559 1.966 4.085 9099472 57.571 2.202 4.084 5323278 57.551 2.333 4.084 3068800 29.599 7.905 1.960 6078416 29.700 7.908 2.006 6106066 29.700 4.098 1.975 4892678 29.700 4.102 2.028 7043594 29.626 8.038 2.025 2306390 36.008 7.905 2.206 2640471 36.051 7.905 2.338 2695205 36.057 4.081 2.338 2164335 56.104 8.037 4.552 4320524 28.795 8.037 3.207 3160470 28.787 8.038 3.156 2538058 57.021 3.099 4.429 4404107 56.974 3.211 4.448 1779041 56.969 3.213 4.410 1667225 ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Experiment_label "3D 1H-13C Arom NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 1H H 2 13C C 3 1H "Aromatic H" stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 133.564 9.021 7.067 264586 133.581 7.961 7.064 821211 133.609 7.758 7.069 155049 133.578 6.754 7.068 4738379 133.575 1.521 7.066 507166 133.599 1.087 7.064 123260 133.584 0.897 7.068 929063 133.576 0.567 7.067 605654 133.581 0.460 7.065 782905 133.584 2.971 7.067 1138153 133.582 2.668 7.067 1396614 133.584 2.360 7.070 163906 133.559 2.194 7.067 93448 133.579 2.036 7.069 119346 133.620 1.880 7.076 130471 133.619 3.849 7.062 173453 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2802106 117.758 1.154 8.143 188506 117.760 0.634 8.133 124006 117.819 2.999 8.144 105775 117.761 2.763 8.143 254927 117.749 4.078 8.143 128343 117.733 7.630 8.142 137663 120.207 1.956 7.673 402746 120.200 1.153 7.674 1725712 120.198 0.638 7.675 314064 120.204 0.344 7.675 114487 120.181 0.965 7.669 171230 120.229 3.774 7.676 158750 120.204 3.013 7.678 168702 120.178 3.925 7.670 101216 120.189 3.354 7.664 119867 120.192 2.744 7.674 390650 120.185 7.447 7.673 539933 120.217 8.120 7.667 106894 120.184 8.444 7.680 116895 ; save_