data_5094 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemosensory Protein from Moth Mamestra brassicae. Expression and Secondary Structure from 1H and 15N NMR ; _BMRB_accession_number 5094 _BMRB_flat_file_name bmr5094.str _Entry_type original _Submission_date 2001-08-02 _Accession_date 2001-08-02 _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 Campanacci V. . . 2 Mosbah A. . . 3 Bornet O. . . 4 Wechselberger R. . . 5 Jacquin-Joly E. . . 6 Cambillau C. . . 7 Darbon H. . . 8 Tegoni M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 626 "15N chemical shifts" 116 "coupling constants" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-01-07 original BMRB . stop_ _Original_release_date 2001-08-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Chemosensory Protein from Moth Mamestra brassicae. Expression and Secondary Structure from 1H and 15N NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21423492 _PubMed_ID 11532009 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Campanacci V. . . 2 Mosbah A. . . 3 Bornet O. . . 4 Wechselberger R. . . 5 Jacquin-Joly E. . . 6 Cambillau C. . . 7 Darbon H. . . 8 Tegoni M. . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 268 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4731 _Page_last 4739 _Year 2001 _Details . loop_ _Keyword NMR 'chemosensory protein' membrane moth pheromone stop_ save_ ################################## # Molecular system description # ################################## save_system_cs_protein _Saveframe_category molecular_system _Mol_system_name 'chemosensory protein' _Abbreviation_common 'chemosensory protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'chemosensory protein' $cs_protein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cs_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'chemosensory protein' _Abbreviation_common 'chemosensory protein' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; EDKYTDKYDNINLDEILANK RLLVAYVNCVMERGKCSPEG KELKEHLQDAIENGCKKCTE NQEKGAYRVIEHLIKNEIEI WRELTAKYDPTGNWRKKYED RAKAAGIVIPEE ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ASP 3 LYS 4 TYR 5 THR 6 ASP 7 LYS 8 TYR 9 ASP 10 ASN 11 ILE 12 ASN 13 LEU 14 ASP 15 GLU 16 ILE 17 LEU 18 ALA 19 ASN 20 LYS 21 ARG 22 LEU 23 LEU 24 VAL 25 ALA 26 TYR 27 VAL 28 ASN 29 CYS 30 VAL 31 MET 32 GLU 33 ARG 34 GLY 35 LYS 36 CYS 37 SER 38 PRO 39 GLU 40 GLY 41 LYS 42 GLU 43 LEU 44 LYS 45 GLU 46 HIS 47 LEU 48 GLN 49 ASP 50 ALA 51 ILE 52 GLU 53 ASN 54 GLY 55 CYS 56 LYS 57 LYS 58 CYS 59 THR 60 GLU 61 ASN 62 GLN 63 GLU 64 LYS 65 GLY 66 ALA 67 TYR 68 ARG 69 VAL 70 ILE 71 GLU 72 HIS 73 LEU 74 ILE 75 LYS 76 ASN 77 GLU 78 ILE 79 GLU 80 ILE 81 TRP 82 ARG 83 GLU 84 LEU 85 THR 86 ALA 87 LYS 88 TYR 89 ASP 90 PRO 91 THR 92 GLY 93 ASN 94 TRP 95 ARG 96 LYS 97 LYS 98 TYR 99 GLU 100 ASP 101 ARG 102 ALA 103 LYS 104 ALA 105 ALA 106 GLY 107 ILE 108 VAL 109 ILE 110 PRO 111 GLU 112 GLU stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1K19 'Nmr Solution Structure Of The Chemosensory Protein Csp2 From Moth Mamestra Brassicae' 100.00 112 100.00 100.00 2.90e-58 PDB 1KX8 'Antennal Chemosensory Protein A6 From Mamestra Brassicae, Tetragonal Form' 100.00 112 100.00 100.00 2.90e-58 PDB 1KX9 'Antennal Chemosensory Protein A6 From The Moth Mamestra Brassicae' 100.00 112 100.00 100.00 2.90e-58 PDB 1N8U 'Chemosensory Protein In Complex With Bromo-Dodecanol' 100.00 112 100.00 100.00 2.90e-58 PDB 1N8V 'Chemosensory Protein In Complex With Bromo-Dodecanol' 100.00 112 100.00 100.00 2.90e-58 GenBank AAF19647 'chemosensory protein [Mamestra brassicae]' 100.00 112 99.11 99.11 1.10e-57 GenBank AAF19648 'chemosensory protein [Mamestra brassicae]' 100.00 112 98.21 99.11 2.88e-57 GenBank AAF19649 'chemosensory protein [Mamestra brassicae]' 100.00 112 100.00 100.00 2.90e-58 GenBank AAF19650 'chemosensory protein [Mamestra brassicae]' 100.00 112 99.11 99.11 2.50e-57 GenBank AAF19651 'chemosensory protein [Mamestra brassicae]' 100.00 112 99.11 99.11 8.45e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cs_protein 'Mamestra brassicae' 55057 Eukaryota Metazoa Mamestra brassicae 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 $cs_protein 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cs_protein 2 mM . 'sodium phosphate buffer' 2 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cs_protein 0.5 mM [U-15N] 'sodium phosphate buffer' 0.5 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.1 loop_ _Task processing stop_ _Details bruker save_ save_DIANA _Saveframe_category software _Name DIANA _Version 2.8 loop_ _Task 'structure solution' stop_ _Details 'Guntert et al., 1991; Guntert & Wuthrich, 1991' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Peter Guntert, Christian Mumenthaler & Torsten Herrmann' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.8 loop_ _Task processing stop_ _Details 'F. Delaglio' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task refinement stop_ _Details Brunger save_ save_turbo_frodo _Saveframe_category software _Name 'turbo frodo' _Version 'March 2001 release a' loop_ _Task 'data analysis' stop_ _Details 'A. Roussel , A.G. Inisan , E. Knoops-Mouthuy and C. Cambillau' save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'data analysis' stop_ _Details 'Tai-he Xia and Christian Bartels' save_ save_Spscan _Saveframe_category software _Name Spscan _Version 1.1 loop_ _Task processing stop_ _Details 'Ralf W. Glaser' save_ save_MOLMOL _Saveframe_category software _Name MOLMOL _Version 2.6 loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_clean-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name clean-TOCSY _Sample_label . save_ save_3D_15N-1H-HSQC_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-1H-HSQC NOESY' _Sample_label . save_ save_3D_15N-1H-HSQC_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-1H-HSQC TOCSY' _Sample_label . save_ save_2D_15N-1H-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-1H-HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.9 . n/a pressure 1 . atm temperature 296 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 . H 1 . ppm . . . . . . . N 15 . ppm . . . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' DQF-COSY clean-TOCSY '3D 15N-1H-HSQC NOESY' '3D 15N-1H-HSQC TOCSY' '2D 15N-1H-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'chemosensory protein' _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 . 4 TYR N N 121.91 . . 2 . 4 TYR H H 8.40 . . 3 . 4 TYR HA H 4.60 . . 4 . 4 TYR HB2 H 3.08 . . 5 . 4 TYR HB3 H 2.97 . . 6 . 4 TYR HD1 H 7.10 . . 7 . 4 TYR HD2 H 7.10 . . 8 . 4 TYR HE1 H 6.80 . . 9 . 4 TYR HE2 H 6.80 . . 10 . 5 THR N N 117.20 . . 11 . 5 THR H H 8.02 . . 12 . 5 THR HA H 4.27 . . 13 . 5 THR HB H 4.16 . . 14 . 5 THR HG2 H 1.14 . . 15 . 6 ASP N N 124.41 . . 16 . 6 ASP H H 8.27 . . 17 . 6 ASP HA H 4.54 . . 18 . 6 ASP HB2 H 2.64 . . 19 . 6 ASP HB3 H 2.64 . . 20 . 7 LYS N N 122.49 . . 21 . 7 LYS H H 8.14 . . 22 . 7 LYS HA H 4.22 . . 23 . 7 LYS HB2 H 1.62 . . 24 . 7 LYS HB3 H 1.59 . . 25 . 7 LYS HG2 H 1.23 . . 26 . 7 LYS HG3 H 1.23 . . 27 . 7 LYS HD2 H 3.07 . . 28 . 7 LYS HD3 H 3.07 . . 29 . 8 TYR N N 118.75 . . 30 . 8 TYR H H 8.30 . . 31 . 8 TYR HA H 4.49 . . 32 . 8 TYR HB2 H 3.05 . . 33 . 8 TYR HB3 H 2.90 . . 34 . 8 TYR HD1 H 7.06 . . 35 . 8 TYR HD2 H 7.06 . . 36 . 8 TYR HE1 H 6.75 . . 37 . 8 TYR HE2 H 6.75 . . 38 . 9 ASP N N 124.64 . . 39 . 9 ASP H H 7.76 . . 40 . 9 ASP HA H 4.80 . . 41 . 9 ASP HB2 H 2.50 . . 42 . 9 ASP HB3 H 2.27 . . 43 . 10 ASN N N 118.84 . . 44 . 10 ASN H H 8.29 . . 45 . 10 ASN HA H 4.59 . . 46 . 10 ASN HB2 H 2.80 . . 47 . 10 ASN HB3 H 2.70 . . 48 . 10 ASN HD21 H 6.90 . . 49 . 10 ASN HD22 H 7.65 . . 50 . 10 ASN ND2 N 113.49 . . 51 . 11 ILE N N 124.79 . . 52 . 11 ILE H H 7.93 . . 53 . 11 ILE HA H 3.99 . . 54 . 11 ILE HB H 1.76 . . 55 . 11 ILE HG12 H 1.07 . . 56 . 11 ILE HG13 H 1.07 . . 57 . 11 ILE HG2 H 0.76 . . 58 . 12 ASN N N 123.21 . . 59 . 12 ASN H H 8.47 . . 60 . 12 ASN HA H 4.65 . . 61 . 12 ASN HB2 H 2.92 . . 62 . 12 ASN HB3 H 2.73 . . 63 . 12 ASN HD21 H 7.17 . . 64 . 12 ASN HD22 H 7.65 . . 65 . 12 ASN ND2 N 114.49 . . 66 . 13 LEU N N 122.41 . . 67 . 13 LEU H H 8.31 . . 68 . 13 LEU HA H 3.83 . . 69 . 13 LEU HB2 H 1.60 . . 70 . 13 LEU HB3 H 1.60 . . 71 . 13 LEU HG H 1.34 . . 72 . 13 LEU HD1 H 0.78 . . 73 . 13 LEU HD2 H 0.67 . . 74 . 14 ASP N N 118.85 . . 75 . 14 ASP H H 8.10 . . 76 . 14 ASP HA H 4.11 . . 77 . 14 ASP HB2 H 2.75 . . 78 . 14 ASP HB3 H 2.56 . . 79 . 15 GLU N N 119.83 . . 80 . 15 GLU H H 7.46 . . 81 . 15 GLU HA H 3.98 . . 82 . 15 GLU HB2 H 1.96 . . 83 . 15 GLU HB3 H 1.96 . . 84 . 15 GLU HG2 H 2.24 . . 85 . 15 GLU HG3 H 2.18 . . 86 . 16 ILE N N 120.26 . . 87 . 16 ILE H H 7.34 . . 88 . 16 ILE HA H 3.57 . . 89 . 16 ILE HB H 1.60 . . 90 . 16 ILE HG12 H 0.76 . . 91 . 16 ILE HG13 H 0.76 . . 92 . 16 ILE HG2 H 0.52 . . 93 . 16 ILE HD1 H 0.32 . . 94 . 17 LEU N N 119.02 . . 95 . 17 LEU H H 7.57 . . 96 . 17 LEU HA H 3.58 . . 97 . 17 LEU HB2 H 2.07 . . 98 . 17 LEU HB3 H 2.07 . . 99 . 17 LEU HG H 1.50 . . 100 . 17 LEU HD1 H 0.60 . . 101 . 17 LEU HD2 H 0.39 . . 102 . 18 ALA N N 121.15 . . 103 . 18 ALA H H 7.19 . . 104 . 18 ALA HA H 4.29 . . 105 . 18 ALA HB H 1.42 . . 106 . 19 ASN N N 119.06 . . 107 . 19 ASN H H 7.32 . . 108 . 19 ASN HA H 4.82 . . 109 . 19 ASN HB2 H 2.98 . . 110 . 19 ASN HB3 H 2.74 . . 111 . 19 ASN HD21 H 6.98 . . 112 . 19 ASN HD22 H 8.04 . . 113 . 19 ASN ND2 N 115.30 . . 114 . 20 LYS N N 117.36 . . 115 . 20 LYS H H 8.16 . . 116 . 20 LYS HA H 4.04 . . 117 . 20 LYS HB2 H 1.90 . . 118 . 20 LYS HB3 H 1.85 . . 119 . 20 LYS HG2 H 1.73 . . 120 . 20 LYS HG3 H 1.61 . . 121 . 20 LYS HD2 H 0.91 . . 122 . 20 LYS HD3 H 0.91 . . 123 . 20 LYS HE2 H 3.24 . . 124 . 20 LYS HE3 H 3.22 . . 125 . 21 ARG N N 121.78 . . 126 . 21 ARG H H 7.51 . . 127 . 21 ARG HA H 4.22 . . 128 . 21 ARG HB2 H 2.09 . . 129 . 21 ARG HB3 H 2.07 . . 130 . 21 ARG HG2 H 1.56 . . 131 . 21 ARG HG3 H 1.52 . . 132 . 22 LEU N N 124.71 . . 133 . 22 LEU H H 8.54 . . 134 . 22 LEU HA H 3.98 . . 135 . 22 LEU HB2 H 2.18 . . 136 . 22 LEU HB3 H 1.99 . . 137 . 22 LEU HG H 1.77 . . 138 . 22 LEU HD1 H 1.37 . . 139 . 22 LEU HD2 H 0.97 . . 140 . 23 LEU N N 125.99 . . 141 . 23 LEU H H 8.42 . . 142 . 23 LEU HA H 4.34 . . 143 . 23 LEU HB2 H 1.87 . . 144 . 23 LEU HB3 H 1.49 . . 145 . 23 LEU HG H 1.17 . . 146 . 23 LEU HD1 H 0.92 . . 147 . 23 LEU HD2 H 0.84 . . 148 . 24 VAL N N 119.72 . . 149 . 24 VAL H H 8.57 . . 150 . 24 VAL HA H 3.46 . . 151 . 24 VAL HB H 2.08 . . 152 . 24 VAL HG1 H 1.06 . . 153 . 24 VAL HG2 H 0.92 . . 154 . 25 ALA N N 123.01 . . 155 . 25 ALA H H 7.46 . . 156 . 25 ALA HA H 4.15 . . 157 . 25 ALA HB H 1.57 . . 158 . 26 TYR N N 122.17 . . 159 . 26 TYR H H 8.42 . . 160 . 26 TYR HA H 4.34 . . 161 . 26 TYR HB2 H 3.17 . . 162 . 26 TYR HB3 H 2.93 . . 163 . 26 TYR HD1 H 7.01 . . 164 . 26 TYR HD2 H 7.01 . . 165 . 26 TYR HE1 H 6.67 . . 166 . 26 TYR HE2 H 6.67 . . 167 . 27 VAL N N 122.93 . . 168 . 27 VAL H H 9.17 . . 169 . 27 VAL HA H 3.18 . . 170 . 27 VAL HB H 2.19 . . 171 . 27 VAL HG1 H 0.98 . . 172 . 27 VAL HG2 H 0.87 . . 173 . 28 ASN N N 123.34 . . 174 . 28 ASN H H 8.78 . . 175 . 28 ASN HA H 4.29 . . 176 . 28 ASN HB2 H 3.18 . . 177 . 28 ASN HB3 H 2.93 . . 178 . 28 ASN HD21 H 7.15 . . 179 . 28 ASN HD22 H 7.60 . . 180 . 28 ASN ND2 N 113.25 . . 181 . 29 CYS N N 120.23 . . 182 . 29 CYS H H 7.40 . . 183 . 29 CYS HA H 4.46 . . 184 . 29 CYS HB2 H 3.55 . . 185 . 29 CYS HB3 H 3.42 . . 186 . 30 VAL N N 124.15 . . 187 . 30 VAL H H 8.27 . . 188 . 30 VAL HA H 3.41 . . 189 . 30 VAL HB H 2.14 . . 190 . 30 VAL HG1 H 0.87 . . 191 . 30 VAL HG2 H 0.70 . . 192 . 31 MET N N 116.88 . . 193 . 31 MET H H 8.47 . . 194 . 31 MET HA H 4.55 . . 195 . 31 MET HB2 H 1.96 . . 196 . 31 MET HB3 H 1.96 . . 197 . 31 MET HG2 H 2.42 . . 198 . 31 MET HG3 H 2.26 . . 199 . 32 GLU N N 116.31 . . 200 . 32 GLU H H 7.89 . . 201 . 32 GLU HA H 4.28 . . 202 . 32 GLU HB2 H 2.24 . . 203 . 32 GLU HB3 H 2.24 . . 204 . 33 ARG N N 119.10 . . 205 . 33 ARG H H 8.59 . . 206 . 33 ARG HA H 4.69 . . 207 . 33 ARG HB2 H 1.75 . . 208 . 33 ARG HB3 H 1.70 . . 209 . 33 ARG HG2 H 1.50 . . 210 . 33 ARG HG3 H 1.41 . . 211 . 33 ARG HD2 H 3.09 . . 212 . 33 ARG HD3 H 3.09 . . 213 . 34 GLY N N 108.86 . . 214 . 34 GLY H H 7.23 . . 215 . 34 GLY HA2 H 3.70 . . 216 . 34 GLY HA3 H 4.17 . . 217 . 35 LYS N N 120.47 . . 218 . 35 LYS H H 8.41 . . 219 . 35 LYS HA H 4.19 . . 220 . 35 LYS HB2 H 1.75 . . 221 . 35 LYS HB3 H 1.75 . . 222 . 35 LYS HG2 H 1.39 . . 223 . 35 LYS HG3 H 1.39 . . 224 . 35 LYS HD2 H 2.97 . . 225 . 35 LYS HD3 H 2.97 . . 226 . 36 CYS N N 112.61 . . 227 . 36 CYS H H 7.48 . . 228 . 36 CYS HA H 3.89 . . 229 . 36 CYS HB2 H 2.23 . . 230 . 36 CYS HB3 H 1.94 . . 231 . 37 SER N N 117.60 . . 232 . 37 SER H H 7.31 . . 233 . 37 SER HA H 4.58 . . 234 . 37 SER HB2 H 3.21 . . 235 . 37 SER HB3 H 3.21 . . 236 . 38 PRO HA H 4.05 . . 237 . 38 PRO HB2 H 1.83 . . 238 . 38 PRO HB3 H 1.70 . . 239 . 38 PRO HG2 H 1.42 . . 240 . 38 PRO HG3 H 1.31 . . 241 . 38 PRO HD2 H 3.64 . . 242 . 38 PRO HD3 H 3.27 . . 243 . 39 GLU N N 118.97 . . 244 . 39 GLU H H 9.19 . . 245 . 39 GLU HA H 4.06 . . 246 . 39 GLU HB2 H 2.40 . . 247 . 39 GLU HB3 H 2.20 . . 248 . 39 GLU HG2 H 2.01 . . 249 . 39 GLU HG3 H 1.90 . . 250 . 40 GLY N N 124.57 . . 251 . 40 GLY H H 8.19 . . 252 . 40 GLY HA2 H 3.75 . . 253 . 40 GLY HA3 H 3.92 . . 254 . 41 LYS N N 124.87 . . 255 . 41 LYS H H 8.51 . . 256 . 41 LYS HA H 3.84 . . 257 . 41 LYS HG2 H 1.67 . . 258 . 41 LYS HG3 H 1.67 . . 259 . 41 LYS HD2 H 1.39 . . 260 . 41 LYS HD3 H 1.39 . . 261 . 42 GLU N N 121.66 . . 262 . 42 GLU H H 7.38 . . 263 . 42 GLU HA H 4.02 . . 264 . 42 GLU HB2 H 2.16 . . 265 . 42 GLU HB3 H 1.94 . . 266 . 42 GLU HG2 H 2.28 . . 267 . 42 GLU HG3 H 2.15 . . 268 . 43 LEU N N 119.85 . . 269 . 43 LEU H H 7.80 . . 270 . 43 LEU HA H 4.01 . . 271 . 43 LEU HB2 H 2.38 . . 272 . 43 LEU HB3 H 2.18 . . 273 . 43 LEU HG H 1.77 . . 274 . 43 LEU HD1 H 0.95 . . 275 . 43 LEU HD2 H 0.95 . . 276 . 44 LYS N N 115.43 . . 277 . 44 LYS H H 8.66 . . 278 . 44 LYS HA H 3.86 . . 279 . 45 GLU N N 117.57 . . 280 . 45 GLU H H 7.77 . . 281 . 45 GLU HA H 5.46 . . 282 . 45 GLU HB2 H 2.04 . . 283 . 45 GLU HB3 H 2.04 . . 284 . 45 GLU HG2 H 1.68 . . 285 . 45 GLU HG3 H 1.62 . . 286 . 46 HIS N N 113.35 . . 287 . 46 HIS H H 7.77 . . 288 . 46 HIS HA H 5.24 . . 289 . 46 HIS HB2 H 2.89 . . 290 . 46 HIS HB3 H 2.81 . . 291 . 46 HIS HD2 H 7.93 . . 292 . 46 HIS HE1 H 7.14 . . 293 . 46 HIS ND1 N 118.54 . . 294 . 47 LEU N N 121.65 . . 295 . 47 LEU H H 8.64 . . 296 . 47 LEU HA H 4.64 . . 297 . 47 LEU HB2 H 2.66 . . 298 . 47 LEU HB3 H 2.56 . . 299 . 47 LEU HG H 2.106 . . 300 . 48 GLN N N 119.24 . . 301 . 48 GLN H H 8.59 . . 302 . 48 GLN HA H 4.29 . . 303 . 49 ASP N N 123.56 . . 304 . 49 ASP H H 8.33 . . 305 . 49 ASP HA H 4.05 . . 306 . 50 ALA N N 125.38 . . 307 . 50 ALA H H 8.61 . . 308 . 50 ALA HA H 3.94 . . 309 . 50 ALA HB H 1.509 . . 310 . 51 ILE N N 120.11 . . 311 . 51 ILE H H 8.60 . . 312 . 51 ILE HA H 3.18 . . 313 . 53 ASN N N 114.00 . . 314 . 53 ASN H H 7.62 . . 315 . 53 ASN HA H 4.76 . . 316 . 53 ASN HB2 H 3.23 . . 317 . 53 ASN HB3 H 2.56 . . 318 . 53 ASN HD21 H 6.70 . . 319 . 53 ASN HD22 H 7.26 . . 320 . 53 ASN ND2 N 114.48 . . 321 . 54 GLY N N 109.94 . . 322 . 54 GLY H H 6.31 . . 323 . 54 GLY HA2 H 3.08 . . 324 . 54 GLY HA3 H 3.18 . . 325 . 55 CYS N N 122.78 . . 326 . 55 CYS H H 8.67 . . 327 . 55 CYS HA H 4.29 . . 328 . 55 CYS HB2 H 3.04 . . 329 . 55 CYS HB3 H 3.01 . . 330 . 56 LYS N N 118.46 . . 331 . 56 LYS H H 7.18 . . 332 . 56 LYS HA H 3.93 . . 333 . 56 LYS HB2 H 1.87 . . 334 . 56 LYS HB3 H 1.85 . . 335 . 56 LYS HG2 H 1.91 . . 336 . 56 LYS HG3 H 1.91 . . 337 . 56 LYS HD2 H 3.23 . . 338 . 56 LYS HD3 H 3.23 . . 339 . 57 LYS N N 119.00 . . 340 . 57 LYS H H 9.51 . . 341 . 57 LYS HA H 4.42 . . 342 . 57 LYS HB2 H 1.91 . . 343 . 57 LYS HB3 H 1.67 . . 344 . 57 LYS HG2 H 1.37 . . 345 . 57 LYS HG3 H 1.37 . . 346 . 57 LYS HD2 H 2.96 . . 347 . 57 LYS HD3 H 2.96 . . 348 . 58 CYS N N 120.79 . . 349 . 58 CYS H H 7.44 . . 350 . 58 CYS HA H 4.42 . . 351 . 58 CYS HB2 H 3.37 . . 352 . 58 CYS HB3 H 3.13 . . 353 . 59 THR N N 116.44 . . 354 . 59 THR H H 8.51 . . 355 . 59 THR HA H 4.14 . . 356 . 59 THR HB H 4.48 . . 357 . 59 THR HG2 H 1.25 . . 358 . 60 GLU N N 123.32 . . 359 . 60 GLU H H 9.00 . . 360 . 60 GLU HA H 4.12 . . 361 . 60 GLU HB2 H 3.10 . . 362 . 60 GLU HB3 H 2.00 . . 363 . 60 GLU HG2 H 2.37 . . 364 . 60 GLU HG3 H 2.19 . . 365 . 61 ASN N N 120.05 . . 366 . 61 ASN H H 8.78 . . 367 . 61 ASN HA H 4.45 . . 368 . 61 ASN HB2 H 2.73 . . 369 . 61 ASN HB3 H 2.65 . . 370 . 61 ASN HD21 H 7.43 . . 371 . 61 ASN HD22 H 7.36 . . 372 . 61 ASN ND2 N 114.49 . . 373 . 62 GLN N N 122.30 . . 374 . 62 GLN H H 7.58 . . 375 . 62 GLN HA H 3.86 . . 376 . 62 GLN HB2 H 2.12 . . 377 . 62 GLN HB3 H 1.93 . . 378 . 62 GLN HG2 H 2.34 . . 379 . 62 GLN HG3 H 2.29 . . 380 . 62 GLN HE21 H 7.33 . . 381 . 62 GLN HE22 H 6.80 . . 382 . 62 GLN NE2 N 111.41 . . 383 . 63 GLU N N 123.46 . . 384 . 63 GLU H H 8.69 . . 385 . 63 GLU HA H 4.15 . . 386 . 63 GLU HB2 H 1.94 . . 387 . 63 GLU HB3 H 1.91 . . 388 . 63 GLU HG2 H 2.31 . . 389 . 63 GLU HG3 H 2.19 . . 390 . 64 LYS N N 119.92 . . 391 . 64 LYS H H 8.01 . . 392 . 64 LYS HA H 4.00 . . 393 . 64 LYS HB2 H 1.92 . . 394 . 64 LYS HB3 H 1.76 . . 395 . 64 LYS HG2 H 1.68 . . 396 . 64 LYS HG3 H 1.68 . . 397 . 64 LYS HD2 H 1.46 . . 398 . 64 LYS HD3 H 1.46 . . 399 . 64 LYS HE2 H 2.97 . . 400 . 64 LYS HE3 H 2.63 . . 401 . 65 GLY N N 108.75 . . 402 . 65 GLY H H 7.83 . . 403 . 65 GLY HA2 H 3.83 . . 404 . 65 GLY HA3 H 3.83 . . 405 . 66 ALA N N 124.42 . . 406 . 66 ALA H H 7.96 . . 407 . 66 ALA HA H 3.99 . . 408 . 66 ALA HB H 1.31 . . 409 . 67 TYR N N 128.62 . . 410 . 67 TYR H H 8.82 . . 411 . 67 TYR HA H 3.98 . . 412 . 67 TYR HB2 H 3.20 . . 413 . 67 TYR HB3 H 2.92 . . 414 . 67 TYR HD1 H 7.00 . . 415 . 67 TYR HD2 H 7.00 . . 416 . 67 TYR HE1 H 6.72 . . 417 . 67 TYR HE2 H 6.72 . . 418 . 68 ARG N N 119.96 . . 419 . 68 ARG H H 7.93 . . 420 . 68 ARG HA H 3.80 . . 421 . 68 ARG HB2 H 1.99 . . 422 . 68 ARG HB3 H 1.91 . . 423 . 68 ARG HG2 H 1.76 . . 424 . 68 ARG HG3 H 1.76 . . 425 . 68 ARG HD2 H 3.24 . . 426 . 68 ARG HD3 H 3.00 . . 427 . 69 VAL N N 119.12 . . 428 . 69 VAL H H 7.27 . . 429 . 69 VAL HA H 3.53 . . 430 . 69 VAL HB H 2.29 . . 431 . 69 VAL HG1 H 1.02 . . 432 . 69 VAL HG2 H 0.84 . . 433 . 70 ILE N N 112.94 . . 434 . 70 ILE H H 8.23 . . 435 . 70 ILE HA H 3.07 . . 436 . 70 ILE HB H 1.50 . . 437 . 70 ILE HG12 H 0.23 . . 438 . 70 ILE HG13 H 0.08 . . 439 . 70 ILE HG2 H 0.05 . . 440 . 70 ILE HD1 H 0.77 . . 441 . 71 GLU N N 117.93 . . 442 . 71 GLU H H 8.78 . . 443 . 71 GLU HA H 4.17 . . 444 . 71 GLU HB2 H 1.75 . . 445 . 71 GLU HB3 H 1.75 . . 446 . 71 GLU HG2 H 2.33 . . 447 . 71 GLU HG3 H 2.33 . . 448 . 72 HIS N N 117.84 . . 449 . 72 HIS H H 7.20 . . 450 . 72 HIS HA H 3.93 . . 451 . 72 HIS HB2 H 3.37 . . 452 . 72 HIS HB3 H 3.08 . . 453 . 72 HIS HD2 H 7.75 . . 454 . 72 HIS HE1 H 6.435 . . 455 . 72 HIS ND1 N 112.66 . . 456 . 73 LEU N N 120.17 . . 457 . 73 LEU H H 8.53 . . 458 . 73 LEU HA H 3.76 . . 459 . 73 LEU HB2 H 1.56 . . 460 . 73 LEU HB3 H 1.56 . . 461 . 74 ILE N N 111.38 . . 462 . 74 ILE H H 8.18 . . 463 . 74 ILE HA H 2.97 . . 464 . 74 ILE HB H 1.13 . . 465 . 74 ILE HG12 H -0.75 . . 466 . 74 ILE HG13 H -0.75 . . 467 . 74 ILE HG2 H 0.14 . . 468 . 74 ILE HD1 H -0.09 . . 469 . 75 LYS N N 114.76 . . 470 . 75 LYS H H 7.60 . . 471 . 75 LYS HA H 3.80 . . 472 . 75 LYS HB2 H 1.63 . . 473 . 75 LYS HB3 H 1.57 . . 474 . 75 LYS HG2 H 1.36 . . 475 . 75 LYS HG3 H 1.23 . . 476 . 76 ASN N N 123.33 . . 477 . 76 ASN H H 8.23 . . 478 . 76 ASN HA H 4.83 . . 479 . 76 ASN HB2 H 2.66 . . 480 . 76 ASN HB3 H 2.07 . . 481 . 76 ASN HD21 H 5.89 . . 482 . 76 ASN HD22 H 7.20 . . 483 . 76 ASN ND2 N 116.78 . . 484 . 77 GLU N N 123.56 . . 485 . 77 GLU H H 8.64 . . 486 . 77 GLU HA H 5.02 . . 487 . 77 GLU HB2 H 1.91 . . 488 . 77 GLU HB3 H 1.83 . . 489 . 77 GLU HG2 H 2.39 . . 490 . 77 GLU HG3 H 2.17 . . 491 . 78 ILE N N 119.83 . . 492 . 78 ILE H H 8.18 . . 493 . 78 ILE HA H 4.20 . . 494 . 78 ILE HB H 1.14 . . 495 . 78 ILE HG12 H 0.97 . . 496 . 78 ILE HG13 H 0.97 . . 497 . 78 ILE HG2 H 0.45 . . 498 . 78 ILE HD1 H -0.05 . . 499 . 79 GLU N N 122.21 . . 500 . 79 GLU H H 8.75 . . 501 . 79 GLU HA H 4.10 . . 502 . 79 GLU HB2 H 1.36 . . 503 . 79 GLU HB3 H 1.22 . . 504 . 79 GLU HG2 H 1.79 . . 505 . 79 GLU HG3 H 1.70 . . 506 . 80 ILE N N 122.80 . . 507 . 80 ILE H H 7.77 . . 508 . 80 ILE HA H 3.98 . . 509 . 80 ILE HB H 2.25 . . 510 . 80 ILE HG12 H 1.51 . . 511 . 80 ILE HG13 H 1.51 . . 512 . 80 ILE HG2 H 0.21 . . 513 . 80 ILE HD1 H 0.39 . . 514 . 81 TRP N N 122.44 . . 515 . 81 TRP H H 8.29 . . 516 . 81 TRP HA H 3.69 . . 517 . 81 TRP HB2 H 2.73 . . 518 . 81 TRP HB3 H 2.64 . . 519 . 81 TRP HD1 H 7.24 . . 520 . 81 TRP HE1 H 7.84 . . 521 . 81 TRP HE3 H 7.36 . . 522 . 81 TRP HZ2 H 7.08 . . 523 . 81 TRP HZ3 H 7.00 . . 524 . 81 TRP HH2 H 6.79 . . 525 . 82 ARG N N 116.08 . . 526 . 82 ARG H H 8.59 . . 527 . 82 ARG HA H 3.53 . . 528 . 82 ARG HB2 H 2.02 . . 529 . 82 ARG HB3 H 2.02 . . 530 . 82 ARG HG2 H 1.86 . . 531 . 82 ARG HG3 H 1.86 . . 532 . 82 ARG HD2 H 3.18 . . 533 . 82 ARG HD3 H 3.18 . . 534 . 83 GLU N N 121.44 . . 535 . 83 GLU H H 7.76 . . 536 . 83 GLU HA H 4.02 . . 537 . 83 GLU HB2 H 1.83 . . 538 . 83 GLU HB3 H 1.83 . . 539 . 83 GLU HG2 H 2.26 . . 540 . 83 GLU HG3 H 2.26 . . 541 . 84 LEU N N 118.17 . . 542 . 84 LEU H H 8.78 . . 543 . 84 LEU HA H 3.18 . . 544 . 84 LEU HB2 H 1.92 . . 545 . 84 LEU HB3 H 1.71 . . 546 . 84 LEU HG H 1.49 . . 547 . 84 LEU HD1 H 1.47 . . 548 . 84 LEU HD2 H 1.47 . . 549 . 85 THR N N 110.01 . . 550 . 85 THR H H 7.84 . . 551 . 85 THR HA H 3.68 . . 552 . 85 THR HB H 3.74 . . 553 . 85 THR HG2 H 0.206 . . 554 . 86 ALA N N 125.75 . . 555 . 86 ALA H H 7.64 . . 556 . 86 ALA HA H 3.78 . . 557 . 86 ALA HB H 1.39 . . 558 . 87 LYS N N 116.05 . . 559 . 87 LYS H H 7.09 . . 560 . 87 LYS HA H 3.94 . . 561 . 87 LYS HB2 H 1.43 . . 562 . 87 LYS HB3 H 1.27 . . 563 . 87 LYS HG2 H 0.80 . . 564 . 87 LYS HG3 H 0.80 . . 565 . 87 LYS HD2 H 0.04 . . 566 . 87 LYS HD3 H 0.04 . . 567 . 87 LYS HE2 H 2.80 . . 568 . 87 LYS HE3 H 2.64 . . 569 . 88 TYR N N 119.58 . . 570 . 88 TYR H H 8.63 . . 571 . 88 TYR HA H 5.41 . . 572 . 88 TYR HB2 H 3.12 . . 573 . 88 TYR HB3 H 2.67 . . 574 . 88 TYR HD1 H 7.53 . . 575 . 88 TYR HD2 H 7.53 . . 576 . 88 TYR HE1 H 7.02 . . 577 . 88 TYR HE2 H 7.02 . . 578 . 89 ASP N N 124.35 . . 579 . 89 ASP H H 7.63 . . 580 . 89 ASP HA H 4.43 . . 581 . 89 ASP HB2 H 2.57 . . 582 . 89 ASP HB3 H 2.57 . . 583 . 90 PRO HA H 4.35 . . 584 . 90 PRO HB2 H 2.47 . . 585 . 90 PRO HB3 H 2.05 . . 586 . 90 PRO HG2 H 2.15 . . 587 . 90 PRO HG3 H 2.0 . . 588 . 90 PRO HD2 H 3.914 . . 589 . 90 PRO HD3 H 3.34 . . 590 . 91 THR N N 109.50 . . 591 . 91 THR H H 8.30 . . 592 . 91 THR HA H 4.37 . . 593 . 91 THR HB H 4.36 . . 594 . 91 THR HG2 H 1.29 . . 595 . 92 GLY N N 112.85 . . 596 . 92 GLY H H 7.93 . . 597 . 92 GLY HA2 H 3.89 . . 598 . 92 GLY HA3 H 4.00 . . 599 . 93 ASN N N 122.55 . . 600 . 93 ASN H H 8.90 . . 601 . 93 ASN HA H 4.21 . . 602 . 93 ASN HB2 H 2.46 . . 603 . 93 ASN HB3 H 2.10 . . 604 . 93 ASN HD21 H 6.77 . . 605 . 93 ASN HD22 H 7.04 . . 606 . 94 TRP N N 126.59 . . 607 . 94 TRP H H 9.67 . . 608 . 94 TRP HA H 4.73 . . 609 . 94 TRP HB2 H 3.59 . . 610 . 94 TRP HB3 H 3.59 . . 611 . 94 TRP HD1 H 7.29 . . 612 . 94 TRP HE1 H 9.96 . . 613 . 94 TRP HE3 H 6.98 . . 614 . 94 TRP HZ2 H 7.38 . . 615 . 94 TRP HZ3 H 7.10 . . 616 . 94 TRP HH2 H 7.07 . . 617 . 94 TRP NE1 N 129.05 . . 618 . 95 ARG N N 124.00 . . 619 . 95 ARG H H 9.21 . . 620 . 95 ARG HA H 4.41 . . 621 . 95 ARG HB2 H 1.90 . . 622 . 95 ARG HB3 H 1.90 . . 623 . 96 LYS N N 117.79 . . 624 . 96 LYS H H 7.89 . . 625 . 96 LYS HA H 4.15 . . 626 . 96 LYS HB2 H 1.88 . . 627 . 96 LYS HB3 H 1.88 . . 628 . 96 LYS HG2 H 1.72 . . 629 . 96 LYS HG3 H 1.72 . . 630 . 96 LYS HD2 H 1.75 . . 631 . 96 LYS HD3 H 1.75 . . 632 . 96 LYS HE2 H 3.03 . . 633 . 96 LYS HE3 H 3.03 . . 634 . 97 LYS N N 120.29 . . 635 . 97 LYS H H 7.40 . . 636 . 97 LYS HA H 4.09 . . 637 . 97 LYS HB2 H 1.95 . . 638 . 97 LYS HB3 H 1.87 . . 639 . 97 LYS HG2 H 1.39 . . 640 . 97 LYS HG3 H 1.39 . . 641 . 97 LYS HD2 H 1.07 . . 642 . 97 LYS HD3 H 1.07 . . 643 . 97 LYS HE2 H 2.70 . . 644 . 97 LYS HE3 H 2.70 . . 645 . 98 TYR N N 119.59 . . 646 . 98 TYR H H 8.35 . . 647 . 98 TYR HA H 4.41 . . 648 . 98 TYR HB2 H 3.26 . . 649 . 98 TYR HB3 H 3.09 . . 650 . 98 TYR HD1 H 7.35 . . 651 . 98 TYR HD2 H 7.35 . . 652 . 98 TYR HE1 H 7.00 . . 653 . 98 TYR HE2 H 7.00 . . 654 . 99 GLU N N 121.64 . . 655 . 99 GLU H H 8.83 . . 656 . 99 GLU HA H 3.94 . . 657 . 99 GLU HB2 H 2.07 . . 658 . 99 GLU HB3 H 2.07 . . 659 . 99 GLU HG2 H 2.32 . . 660 . 99 GLU HG3 H 2.26 . . 661 . 100 ASP N N 121.43 . . 662 . 100 ASP H H 8.89 . . 663 . 100 ASP HA H 4.46 . . 664 . 100 ASP HB2 H 2.89 . . 665 . 100 ASP HB3 H 2.59 . . 666 . 101 ARG N N 119.00 . . 667 . 101 ARG H H 7.63 . . 668 . 101 ARG HA H 4.04 . . 669 . 101 ARG HB2 H 2.23 . . 670 . 101 ARG HB3 H 2.01 . . 671 . 101 ARG HG2 H 1.74 . . 672 . 101 ARG HG3 H 1.53 . . 673 . 101 ARG HD2 H 2.83 . . 674 . 101 ARG HD3 H 2.57 . . 675 . 102 ALA N N 123.18 . . 676 . 102 ALA H H 8.40 . . 677 . 102 ALA HA H 4.27 . . 678 . 102 ALA HB H 1.42 . . 679 . 103 LYS N N 120.19 . . 680 . 103 LYS H H 8.80 . . 681 . 103 LYS HA H 4.50 . . 682 . 103 LYS HB2 H 1.95 . . 683 . 103 LYS HB3 H 1.95 . . 684 . 103 LYS HG2 H 1.74 . . 685 . 103 LYS HG3 H 1.74 . . 686 . 103 LYS HD2 H 1.57 . . 687 . 103 LYS HD3 H 1.57 . . 688 . 104 ALA N N 122.25 . . 689 . 104 ALA H H 7.94 . . 690 . 104 ALA HA H 4.20 . . 691 . 104 ALA HB H 1.53 . . 692 . 105 ALA N N 121.84 . . 693 . 105 ALA H H 7.54 . . 694 . 105 ALA HA H 4.46 . . 695 . 105 ALA HB H 1.60 . . 696 . 106 GLY N N 108.20 . . 697 . 106 GLY H H 7.94 . . 698 . 106 GLY HA2 H 3.68 . . 699 . 106 GLY HA3 H 4.20 . . 700 . 107 ILE N N 124.57 . . 701 . 107 ILE H H 7.76 . . 702 . 107 ILE HA H 3.94 . . 703 . 107 ILE HB H 1.52 . . 704 . 107 ILE HG12 H 0.818 . . 705 . 107 ILE HG13 H 0.818 . . 706 . 107 ILE HG2 H 0.99 . . 707 . 107 ILE HD1 H 0.66 . . 708 . 108 VAL N N 129.48 . . 709 . 108 VAL H H 8.38 . . 710 . 108 VAL HA H 3.98 . . 711 . 108 VAL HB H 1.92 . . 712 . 108 VAL HG1 H 0.94 . . 713 . 108 VAL HG2 H 0.82 . . 714 . 109 ILE N N 130.43 . . 715 . 109 ILE H H 8.50 . . 716 . 109 ILE HA H 4.47 . . 717 . 109 ILE HB H 1.83 . . 718 . 109 ILE HG12 H 0.82 . . 719 . 109 ILE HG13 H 0.82 . . 720 . 109 ILE HG2 H 1.47 . . 721 . 109 ILE HD1 H 0.90 . . 722 . 110 PRO HA H 4.42 . . 723 . 110 PRO HB2 H 2.33 . . 724 . 110 PRO HB3 H 2.33 . . 725 . 110 PRO HG2 H 2.07 . . 726 . 110 PRO HG3 H 1.96 . . 727 . 110 PRO HD2 H 3.95 . . 728 . 110 PRO HD3 H 3.67 . . 729 . 111 GLU N N 123.31 . . 730 . 111 GLU H H 8.51 . . 731 . 111 GLU HA H 4.23 . . 732 . 111 GLU HB2 H 2.10 . . 733 . 111 GLU HB3 H 1.94 . . 734 . 111 GLU HG2 H 2.34 . . 735 . 111 GLU HG3 H 2.34 . . 736 . 112 GLU N N 128.22 . . 737 . 112 GLU H H 8.07 . . 738 . 112 GLU HA H 4.08 . . 739 . 112 GLU HB2 H 2.02 . . 740 . 112 GLU HB3 H 1.88 . . 741 . 112 GLU HG2 H 1.18 . . 742 . 112 GLU HG3 H 1.18 . . stop_ save_ ######################## # Coupling constants # ######################## save_cc_set_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D NOESY' DQF-COSY clean-TOCSY '3D 15N-1H-HSQC NOESY' '3D 15N-1H-HSQC TOCSY' '2D 15N-1H-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 750 _Mol_system_component_name 'chemosensory protein' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 4 TYR H 4 TYR HA 5.4 . . . 2 3JHNHA 5 THR H 5 THR HA 6.9 . . . 3 3JHNHA 6 ASP H 6 ASP HA 5.0 . . . 4 3JHNHA 7 LYS H 7 LYS HA 6.4 . . . 5 3JHNHA 8 TYR H 8 TYR HA 6.8 . . . 6 3JHNHA 9 ASP H 9 ASP HA 5.8 . . . 7 3JHNHA 10 ASN H 10 ASN HA 7.8 . . . 8 3JHNHA 11 ILE H 11 ILE HA 5.7 . . . 9 3JHNHA 12 ASN H 12 ASN HA 6.6 . . . 10 3JHNHA 13 LEU H 13 LEU HA 8.3 . . . 11 3JHNHA 14 ASP H 14 ASP HA 5.5 . . . 12 3JHNHA 15 GLU H 15 GLU HA 6.0 . . . 13 3JHNHA 16 ILE H 16 ILE HA 5.1 . . . 14 3JHNHA 17 LEU H 17 LEU HA 6.8 . . . 15 3JHNHA 18 ALA H 18 ALA HA 7.6 . . . 16 3JHNHA 19 ASN H 19 ASN HA 10.9 . . . 17 3JHNHA 20 LYS H 20 LYS HA 6.1 . . . 18 3JHNHA 21 ARG H 21 ARG HA 7.4 . . . 19 3JHNHA 22 LEU H 22 LEU HA 5.7 . . . 20 3JHNHA 23 LEU H 23 LEU HA 6.2 . . . 21 3JHNHA 24 VAL H 24 VAL HA 6.0 . . . 22 3JHNHA 25 ALA H 25 ALA HA 6.1 . . . 23 3JHNHA 26 TYR H 26 TYR HA 5.6 . . . 24 3JHNHA 27 VAL H 27 VAL HA 7.6 . . . 25 3JHNHA 28 ASN H 28 ASN HA 5.4 . . . 26 3JHNHA 29 CYS H 29 CYS HA 5.4 . . . 27 3JHNHA 30 VAL H 30 VAL HA 6.0 . . . 28 3JHNHA 31 MET H 31 MET HA 7.9 . . . 29 3JHNHA 32 GLU H 32 GLU HA 7.1 . . . 30 3JHNHA 33 ARG H 33 ARG HA 7.2 . . . 31 3JHNHA 35 LYS H 35 LYS HA 5.9 . . . 32 3JHNHA 36 CYS H 36 CYS HA 7.4 . . . 33 3JHNHA 37 SER H 37 SER HA 10.4 . . . 34 3JHNHA 39 GLU H 39 GLU HA 7.4 . . . 35 3JHNHA 41 LYS H 41 LYS HA 6.9 . . . 36 3JHNHA 42 GLU H 42 GLU HA 9.0 . . . 37 3JHNHA 43 LEU H 43 LEU HA 6.6 . . . 38 3JHNHA 44 LYS H 44 LYS HA 8.3 . . . 39 3JHNHA 45 GLU H 45 GLU HA 7.9 . . . 40 3JHNHA 46 HIS H 46 HIS HA 8.8 . . . 41 3JHNHA 47 LEU H 47 LEU HA 5.3 . . . 42 3JHNHA 48 GLN H 48 GLN HA 6.5 . . . 43 3JHNHA 49 ASP H 49 ASP HA 5.8 . . . 44 3JHNHA 50 ALA H 50 ALA HA 7.4 . . . 45 3JHNHA 53 ASN H 53 ASN HA 9.3 . . . 46 3JHNHA 55 CYS H 55 CYS HA 7.1 . . . 47 3JHNHA 56 LYS H 56 LYS HA 7.0 . . . 48 3JHNHA 57 LYS H 57 LYS HA 8.8 . . . 49 3JHNHA 58 CYS H 58 CYS HA 5.8 . . . 50 3JHNHA 59 THR H 59 THR HA 5.6 . . . 51 3JHNHA 60 GLU H 60 GLU HA 5.5 . . . 52 3JHNHA 61 ASN H 61 ASN HA 5.9 . . . 53 3JHNHA 62 GLN H 62 GLN HA 7.4 . . . 54 3JHNHA 63 GLU H 63 GLU HA 5.5 . . . 55 3JHNHA 64 LYS H 64 LYS HA 6.3 . . . 56 3JHNHA 67 TYR H 67 TYR HA 5.0 . . . 57 3JHNHA 68 ARG H 68 ARG HA 5.7 . . . 58 3JHNHA 69 VAL H 69 VAL HA 5.6 . . . 59 3JHNHA 70 ILE H 70 ILE HA 5.4 . . . 60 3JHNHA 71 GLU H 71 GLU HA 4.9 . . . 61 3JHNHA 72 HIS H 72 HIS HA 6.4 . . . 62 3JHNHA 73 LEU H 73 LEU HA 4.1 . . . 63 3JHNHA 74 ILE H 74 ILE HA 5.6 . . . 64 3JHNHA 75 LYS H 75 LYS HA 6.4 . . . 65 3JHNHA 76 ASN H 76 ASN HA 9.2 . . . 66 3JHNHA 77 GLU H 77 GLU HA 7.7 . . . 67 3JHNHA 78 ILE H 78 ILE HA 5.4 . . . 68 3JHNHA 79 GLU H 79 GLU HA 5.6 . . . 69 3JHNHA 80 ILE H 80 ILE HA 5.2 . . . 70 3JHNHA 81 TRP H 81 TRP HA 6.5 . . . 71 3JHNHA 82 ARG H 82 ARG HA 6.5 . . . 72 3JHNHA 83 GLU H 83 GLU HA 5.6 . . . 73 3JHNHA 84 LEU H 84 LEU HA 5.4 . . . 74 3JHNHA 85 THR H 85 THR HA 6.5 . . . 75 3JHNHA 86 ALA H 86 ALA HA 5.1 . . . 76 3JHNHA 87 LYS H 87 LYS HA 5.7 . . . 77 3JHNHA 88 TYR H 88 TYR HA 9.3 . . . 78 3JHNHA 91 THR H 91 THR HA 7.1 . . . 79 3JHNHA 93 ASN H 93 ASN HA 6.1 . . . 80 3JHNHA 94 TRP H 94 TRP HA 8.0 . . . 81 3JHNHA 95 ARG H 95 ARG HA 8.1 . . . 82 3JHNHA 96 LYS H 96 LYS HA 5.7 . . . 83 3JHNHA 97 LYS H 97 LYS HA 5.4 . . . 84 3JHNHA 98 TYR H 98 TYR HA 6.2 . . . 85 3JHNHA 99 GLU H 99 GLU HA 5.9 . . . 86 3JHNHA 100 ASP H 100 ASP HA 5.5 . . . 87 3JHNHA 101 ARG H 101 ARG HA 5.4 . . . 88 3JHNHA 102 ALA H 102 ALA HA 5.6 . . . 89 3JHNHA 103 LYS H 103 LYS HA 5.0 . . . 90 3JHNHA 104 ALA H 104 ALA HA 5.7 . . . 91 3JHNHA 105 ALA H 105 ALA HA 7.0 . . . 92 3JHNHA 107 ILE H 107 ILE HA 6.8 . . . 93 3JHNHA 108 VAL H 108 VAL HA 7.1 . . . 94 3JHNHA 109 ILE H 109 ILE HA 7.7 . . . 95 3JHNHA 111 GLU H 111 GLU HA 5.9 . . . 96 3JHNHA 112 GLU H 112 GLU HA 6.4 . . . stop_ save_