data_17027 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR-derived spatial structure of water-soluble Lynx1 ; _BMRB_accession_number 17027 _BMRB_flat_file_name bmr17027.str _Entry_type original _Submission_date 2010-06-30 _Accession_date 2010-06-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR-derived spatial structure of water-soluble Lynx1' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mineev Konstantin S. . 2 Shenkarev Zakhar O. . 3 Arseniev Alexander S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 404 "13C chemical shifts" 40 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-04-08 update BMRB 'update entry citation' 2011-04-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structure and Action on Nicotinic Acetylcholine Receptors of Water-soluble Domain of Human LYNX1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21252236 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lyukmanova Ekaterina N. . 2 Shenkarev Zakhar O. . 3 Shulepko Mikhail A. . 4 Mineev Konstantin S. . 5 Kasheverov Dieter . . 6 Filkin Igor E. . 7 Krivolapova 'Sergey Yu' . . 8 Janickova Alexandra P. . 9 Dolezal Helena . . 10 Dolgikh Vladimir . . 11 Arseniev Dmitry A. . 12 Bertrand Alexander S. . 13 Tsetlin Daniel . . 14 Kirpichnikov Victor I. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10618 _Page_last 10627 _Year 2011 _Details . loop_ _Keyword 'acethylcholine receptor' Lynx1 NMR 'spatial structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name lynx1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Lynx1 $Lynx1 stop_ _System_molecular_weight 8409.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Lynx1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Lynx1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'modulation of the activity of nicotinic acetylcholine receptor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; MLDCHVCAYNGDNCFNPMRC PAMVAYCMTTRTYYTPTRMK VSKSCVPRCFETVYDGYSKH ASTTSCCQYDLCNG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 ASP 4 CYS 5 HIS 6 VAL 7 CYS 8 ALA 9 TYR 10 ASN 11 GLY 12 ASP 13 ASN 14 CYS 15 PHE 16 ASN 17 PRO 18 MET 19 ARG 20 CYS 21 PRO 22 ALA 23 MET 24 VAL 25 ALA 26 TYR 27 CYS 28 MET 29 THR 30 THR 31 ARG 32 THR 33 TYR 34 TYR 35 THR 36 PRO 37 THR 38 ARG 39 MET 40 LYS 41 VAL 42 SER 43 LYS 44 SER 45 CYS 46 VAL 47 PRO 48 ARG 49 CYS 50 PHE 51 GLU 52 THR 53 VAL 54 TYR 55 ASP 56 GLY 57 TYR 58 SER 59 LYS 60 HIS 61 ALA 62 SER 63 THR 64 THR 65 SER 66 CYS 67 CYS 68 GLN 69 TYR 70 ASP 71 LEU 72 CYS 73 ASN 74 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 2L03 "Spatial Structure Of Water-Soluble Lynx1" 100.00 74 100.00 100.00 4.65e-46 GB AAK01642 "Ly-6 neurotoxin-like protein Lynx1 [Homo sapiens]" 81.08 80 100.00 100.00 2.95e-36 GB AAR00319 "Ly-6 neurotoxin-like protein 1 [Macaca mulatta]" 98.65 118 97.26 97.26 4.67e-45 GB AAV74279 "Ly6/neurotoxin-1 [Saimiri boliviensis]" 98.65 116 98.63 98.63 6.44e-46 GB AAV74324 "Ly6/neurotoxin-1 [Pan troglodytes]" 98.65 116 100.00 100.00 6.64e-47 GB EAW82301 "hCG39311, isoform CRA_a [Homo sapiens]" 98.65 116 100.00 100.00 7.40e-47 REF NP_001012437 "ly-6/neurotoxin-like protein 1 precursor [Pan troglodytes]" 98.65 116 100.00 100.00 6.64e-47 REF NP_001028116 "ly-6/neurotoxin-like protein 1 precursor [Macaca mulatta]" 98.65 118 97.26 97.26 4.67e-45 REF NP_001266926 "ly-6/neurotoxin-like protein 1-like precursor [Saimiri boliviensis]" 98.65 116 98.63 98.63 6.44e-46 REF NP_803252 "ly-6/neurotoxin-like protein 1 isoform c precursor [Homo sapiens]" 98.65 116 100.00 100.00 7.40e-47 REF NP_803429 "ly-6/neurotoxin-like protein 1 isoform c precursor [Homo sapiens]" 98.65 116 100.00 100.00 7.40e-47 SP Q5IS42 "RecName: Full=Ly-6/neurotoxin-like protein 1; Flags: Precursor" 98.65 116 100.00 100.00 6.64e-47 SP Q5IS87 "RecName: Full=Ly-6/neurotoxin-like protein 1; Flags: Precursor [Saimiri boliviensis boliviensis]" 98.65 116 98.63 98.63 6.44e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Lynx1 Human 9606 Eukaryota Metazoa Homo sapiens LYNX1 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 $Lynx1 'recombinant technology' . Escherichia coli BL21 PET-22b 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 $Lynx1 0.5 mM '[U-99% 15N]' 'acetic acid' 20 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Lynx1 1.0 mM 'natural abundance' 'acetic acid' 20 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.3 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 21 . mM pH 5.3 0.1 pH pressure 1 . atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.80 internal indirect . . . 0.251449530 water H 1 protons ppm 4.80 internal direct . . . 1.000000000 water N 15 protons ppm 4.80 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Lynx1 _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 1 1 MET HA H 4.117 0.020 1 2 1 1 MET HB2 H 2.075 0.020 2 3 1 1 MET HB3 H 2.126 0.020 2 4 1 1 MET HG2 H 2.603 0.020 2 5 1 1 MET HG3 H 2.603 0.020 2 6 2 2 LEU H H 8.604 0.020 1 7 2 2 LEU HA H 4.644 0.020 1 8 2 2 LEU HB2 H 1.234 0.020 1 9 2 2 LEU HB3 H 1.365 0.020 1 10 2 2 LEU HD1 H 0.676 0.020 1 11 2 2 LEU HD2 H 0.599 0.020 1 12 2 2 LEU HG H 1.447 0.020 1 13 2 2 LEU CB C 42.947 0.400 1 14 2 2 LEU CD1 C 19.646 0.400 1 15 2 2 LEU CD2 C 22.979 0.400 1 16 2 2 LEU N N 127.066 0.400 1 17 3 3 ASP H H 8.257 0.020 1 18 3 3 ASP HA H 5.543 0.020 1 19 3 3 ASP HB2 H 2.179 0.020 2 20 3 3 ASP HB3 H 2.179 0.020 2 21 3 3 ASP N N 123.885 0.400 1 22 4 4 CYS H H 8.762 0.020 1 23 4 4 CYS HA H 4.910 0.020 1 24 4 4 CYS HB2 H 2.534 0.020 1 25 4 4 CYS HB3 H 2.937 0.020 1 26 4 4 CYS N N 117.757 0.400 1 27 5 5 HIS H H 9.153 0.020 1 28 5 5 HIS HA H 4.622 0.020 1 29 5 5 HIS HB2 H 2.818 0.020 1 30 5 5 HIS HB3 H 2.541 0.020 1 31 5 5 HIS HD2 H 6.608 0.020 1 32 5 5 HIS HE1 H 8.017 0.020 1 33 5 5 HIS CB C 29.087 0.400 1 34 5 5 HIS N N 120.923 0.400 1 35 6 6 VAL H H 8.245 0.020 1 36 6 6 VAL HA H 4.472 0.020 1 37 6 6 VAL HB H 1.983 0.020 1 38 6 6 VAL HG1 H 1.020 0.020 1 39 6 6 VAL HG2 H 0.896 0.020 1 40 6 6 VAL CG1 C 18.345 0.400 1 41 6 6 VAL CG2 C 19.541 0.400 1 42 6 6 VAL N N 122.825 0.400 1 43 7 7 CYS H H 8.349 0.020 1 44 7 7 CYS HA H 4.890 0.020 1 45 7 7 CYS HB2 H 3.216 0.020 1 46 7 7 CYS HB3 H 3.614 0.020 1 47 7 7 CYS N N 121.406 0.400 1 48 8 8 ALA H H 8.559 0.020 1 49 8 8 ALA HA H 5.289 0.020 1 50 8 8 ALA HB H 1.463 0.020 1 51 8 8 ALA CB C 18.889 0.400 1 52 8 8 ALA N N 121.675 0.400 1 53 9 9 TYR H H 8.805 0.020 1 54 9 9 TYR HA H 4.744 0.020 1 55 9 9 TYR HB2 H 3.060 0.020 1 56 9 9 TYR HB3 H 2.221 0.020 1 57 9 9 TYR HD1 H 7.019 0.020 1 58 9 9 TYR HD2 H 7.019 0.020 1 59 9 9 TYR HE1 H 6.935 0.020 1 60 9 9 TYR HE2 H 6.935 0.020 1 61 9 9 TYR N N 121.609 0.400 1 62 10 10 ASN H H 7.852 0.020 1 63 10 10 ASN HA H 5.104 0.020 1 64 10 10 ASN HB2 H 2.482 0.020 1 65 10 10 ASN HB3 H 2.736 0.020 1 66 10 10 ASN HD21 H 7.656 0.020 2 67 10 10 ASN HD22 H 7.820 0.020 2 68 10 10 ASN N N 128.652 0.400 1 69 10 10 ASN ND2 N 113.013 0.400 1 70 11 11 GLY H H 7.814 0.020 1 71 11 11 GLY HA2 H 3.968 0.020 1 72 11 11 GLY HA3 H 4.041 0.020 1 73 11 11 GLY N N 112.066 0.400 1 74 12 12 ASP H H 8.240 0.020 1 75 12 12 ASP HA H 4.375 0.020 1 76 12 12 ASP HB2 H 2.620 0.020 1 77 12 12 ASP HB3 H 2.705 0.020 1 78 12 12 ASP N N 114.806 0.400 1 79 13 13 ASN H H 7.872 0.020 1 80 13 13 ASN HA H 4.710 0.020 1 81 13 13 ASN HB2 H 2.513 0.020 2 82 13 13 ASN HB3 H 2.513 0.020 2 83 13 13 ASN HD21 H 7.488 0.020 2 84 13 13 ASN HD22 H 6.746 0.020 2 85 13 13 ASN N N 114.775 0.400 1 86 13 13 ASN ND2 N 112.029 0.400 1 87 14 14 CYS H H 7.498 0.020 1 88 14 14 CYS HA H 4.269 0.020 1 89 14 14 CYS HB2 H 3.117 0.020 1 90 14 14 CYS HB3 H 2.771 0.020 1 91 14 14 CYS N N 111.590 0.400 1 92 15 15 PHE H H 8.637 0.020 1 93 15 15 PHE HA H 4.241 0.020 1 94 15 15 PHE HB2 H 2.557 0.020 1 95 15 15 PHE HB3 H 3.002 0.020 1 96 15 15 PHE HD1 H 6.418 0.020 1 97 15 15 PHE HD2 H 6.418 0.020 1 98 15 15 PHE HE1 H 7.108 0.020 1 99 15 15 PHE HE2 H 7.108 0.020 1 100 15 15 PHE N N 120.451 0.400 1 101 16 16 ASN H H 11.122 0.020 1 102 16 16 ASN HA H 4.823 0.020 1 103 16 16 ASN HB2 H 3.384 0.020 1 104 16 16 ASN HB3 H 2.827 0.020 1 105 16 16 ASN HD21 H 7.823 0.020 1 106 16 16 ASN HD22 H 6.928 0.020 1 107 16 16 ASN N N 120.052 0.400 1 108 16 16 ASN ND2 N 113.591 0.400 1 109 17 17 PRO HA H 3.791 0.020 1 110 17 17 PRO HB2 H 1.953 0.020 1 111 17 17 PRO HB3 H 1.870 0.020 1 112 17 17 PRO HD2 H 3.885 0.020 1 113 17 17 PRO HD3 H 3.843 0.020 1 114 17 17 PRO HG2 H 1.898 0.020 1 115 17 17 PRO HG3 H 2.211 0.020 1 116 18 18 MET H H 8.874 0.020 1 117 18 18 MET HA H 4.568 0.020 1 118 18 18 MET HB2 H 1.909 0.020 1 119 18 18 MET HB3 H 2.053 0.020 1 120 18 18 MET HG2 H 2.538 0.020 2 121 18 18 MET HG3 H 2.538 0.020 2 122 18 18 MET CB C 29.618 0.400 1 123 18 18 MET CG C 30.313 0.400 1 124 18 18 MET N N 124.382 0.400 1 125 19 19 ARG H H 8.129 0.020 1 126 19 19 ARG HA H 4.789 0.020 1 127 19 19 ARG HB2 H 1.741 0.020 2 128 19 19 ARG HB3 H 1.741 0.020 2 129 19 19 ARG HD2 H 3.321 0.020 2 130 19 19 ARG HD3 H 3.321 0.020 2 131 19 19 ARG HE H 8.193 0.020 1 132 19 19 ARG HG2 H 1.576 0.020 2 133 19 19 ARG HG3 H 1.799 0.020 2 134 19 19 ARG N N 122.784 0.400 1 135 19 19 ARG NE N 84.190 0.400 1 136 20 20 CYS H H 9.289 0.020 1 137 20 20 CYS HA H 5.048 0.020 1 138 20 20 CYS HB2 H 3.099 0.020 1 139 20 20 CYS HB3 H 2.965 0.020 1 140 20 20 CYS N N 127.333 0.400 1 141 21 21 PRO HA H 4.527 0.020 1 142 21 21 PRO HB2 H 2.437 0.020 2 143 21 21 PRO HB3 H 2.437 0.020 2 144 21 21 PRO HD2 H 4.051 0.020 1 145 21 21 PRO HD3 H 3.362 0.020 1 146 21 21 PRO HG2 H 2.056 0.020 2 147 21 21 PRO HG3 H 1.933 0.020 2 148 22 22 ALA H H 8.280 0.020 1 149 22 22 ALA HA H 4.145 0.020 1 150 22 22 ALA HB H 1.440 0.020 1 151 22 22 ALA CB C 16.517 0.400 1 152 22 22 ALA N N 121.684 0.400 1 153 23 23 MET H H 8.507 0.020 1 154 23 23 MET HA H 4.230 0.020 1 155 23 23 MET HB2 H 2.232 0.020 1 156 23 23 MET HB3 H 2.299 0.020 1 157 23 23 MET HG2 H 2.615 0.020 2 158 23 23 MET HG3 H 2.489 0.020 2 159 23 23 MET N N 113.268 0.400 1 160 24 24 VAL H H 7.471 0.020 1 161 24 24 VAL HA H 3.839 0.020 1 162 24 24 VAL HB H 2.124 0.020 1 163 24 24 VAL HG1 H 0.921 0.020 1 164 24 24 VAL HG2 H 0.879 0.020 1 165 24 24 VAL CG1 C 18.444 0.400 1 166 24 24 VAL CG2 C 19.112 0.400 1 167 24 24 VAL N N 118.726 0.400 1 168 25 25 ALA H H 7.934 0.020 1 169 25 25 ALA HA H 4.519 0.020 1 170 25 25 ALA HB H 1.217 0.020 1 171 25 25 ALA CB C 19.124 0.400 1 172 25 25 ALA N N 126.081 0.400 1 173 26 26 TYR H H 8.464 0.020 1 174 26 26 TYR HA H 5.016 0.020 1 175 26 26 TYR HB2 H 2.823 0.020 2 176 26 26 TYR HB3 H 2.823 0.020 2 177 26 26 TYR HD1 H 6.793 0.020 1 178 26 26 TYR HD2 H 6.793 0.020 1 179 26 26 TYR HE1 H 7.098 0.020 1 180 26 26 TYR HE2 H 7.098 0.020 1 181 26 26 TYR N N 115.274 0.400 1 182 27 27 CYS H H 9.012 0.020 1 183 27 27 CYS HA H 5.663 0.020 1 184 27 27 CYS HB2 H 2.973 0.020 1 185 27 27 CYS HB3 H 3.091 0.020 1 186 27 27 CYS N N 116.055 0.400 1 187 28 28 MET H H 9.265 0.020 1 188 28 28 MET HA H 5.557 0.020 1 189 28 28 MET HB2 H 1.861 0.020 1 190 28 28 MET HB3 H 2.191 0.020 1 191 28 28 MET HG2 H 2.634 0.020 1 192 28 28 MET HG3 H 2.404 0.020 1 193 28 28 MET N N 123.975 0.400 1 194 29 29 THR H H 8.569 0.020 1 195 29 29 THR HA H 5.119 0.020 1 196 29 29 THR HB H 3.975 0.020 1 197 29 29 THR HG2 H 1.087 0.020 1 198 29 29 THR CG2 C 20.492 0.400 1 199 29 29 THR N N 122.585 0.400 1 200 30 30 THR H H 9.748 0.020 1 201 30 30 THR HA H 5.518 0.020 1 202 30 30 THR HB H 3.983 0.020 1 203 30 30 THR HG2 H 1.181 0.020 1 204 30 30 THR CG2 C 18.823 0.400 1 205 30 30 THR N N 124.847 0.400 1 206 31 31 ARG H H 8.977 0.020 1 207 31 31 ARG HA H 5.164 0.020 1 208 31 31 ARG HB2 H 1.442 0.020 1 209 31 31 ARG HB3 H 1.690 0.020 1 210 31 31 ARG HD2 H 3.156 0.020 2 211 31 31 ARG HD3 H 3.244 0.020 2 212 31 31 ARG HE H 7.399 0.020 1 213 31 31 ARG HG2 H 1.605 0.020 2 214 31 31 ARG HG3 H 1.297 0.020 2 215 31 31 ARG N N 127.968 0.400 1 216 31 31 ARG NE N 85.312 0.400 1 217 32 32 THR H H 8.678 0.020 1 218 32 32 THR HA H 4.702 0.020 1 219 32 32 THR HB H 3.660 0.020 1 220 32 32 THR HG2 H 0.835 0.020 1 221 32 32 THR CG2 C 18.491 0.400 1 222 32 32 THR N N 119.648 0.400 1 223 33 33 TYR H H 8.785 0.020 1 224 33 33 TYR HA H 4.530 0.020 1 225 33 33 TYR HB2 H 2.949 0.020 1 226 33 33 TYR HB3 H 2.734 0.020 1 227 33 33 TYR HD1 H 7.062 0.020 1 228 33 33 TYR HD2 H 7.062 0.020 1 229 33 33 TYR HE1 H 6.765 0.020 1 230 33 33 TYR HE2 H 6.765 0.020 1 231 33 33 TYR N N 126.214 0.400 1 232 34 34 TYR H H 8.533 0.020 1 233 34 34 TYR HA H 4.568 0.020 1 234 34 34 TYR HB2 H 2.930 0.020 1 235 34 34 TYR HB3 H 3.046 0.020 1 236 34 34 TYR HD1 H 6.901 0.020 1 237 34 34 TYR HD2 H 6.901 0.020 1 238 34 34 TYR HE1 H 6.602 0.020 1 239 34 34 TYR HE2 H 6.602 0.020 1 240 34 34 TYR N N 123.860 0.400 1 241 35 35 THR H H 8.478 0.020 1 242 35 35 THR HA H 4.744 0.020 1 243 35 35 THR HB H 4.790 0.020 1 244 35 35 THR HG2 H 1.159 0.020 1 245 35 35 THR CG2 C 19.578 0.400 1 246 35 35 THR N N 112.597 0.400 1 247 36 36 PRO HA H 4.740 0.020 1 248 36 36 PRO HB3 H 2.447 0.020 2 249 36 36 PRO HD2 H 3.833 0.020 2 250 36 36 PRO HD3 H 3.833 0.020 2 251 37 37 THR H H 7.621 0.020 1 252 37 37 THR HA H 4.558 0.020 1 253 37 37 THR HB H 4.473 0.020 1 254 37 37 THR HG2 H 1.133 0.020 1 255 37 37 THR CG2 C 19.141 0.400 1 256 37 37 THR N N 101.553 0.400 1 257 38 38 ARG H H 7.657 0.020 1 258 38 38 ARG HA H 4.687 0.020 1 259 38 38 ARG HB2 H 1.554 0.020 1 260 38 38 ARG HB3 H 1.804 0.020 1 261 38 38 ARG HD2 H 3.178 0.020 2 262 38 38 ARG HD3 H 3.087 0.020 2 263 38 38 ARG HE H 7.046 0.020 1 264 38 38 ARG HG2 H 1.578 0.020 2 265 38 38 ARG HG3 H 1.432 0.020 2 266 38 38 ARG CB C 29.676 0.400 1 267 38 38 ARG CD C 40.977 0.400 1 268 38 38 ARG CG C 24.785 0.400 1 269 38 38 ARG N N 124.634 0.400 1 270 38 38 ARG NE N 84.325 0.400 1 271 39 39 MET H H 8.469 0.020 1 272 39 39 MET HA H 5.219 0.020 1 273 39 39 MET HB2 H 1.563 0.020 1 274 39 39 MET HB3 H 1.622 0.020 1 275 39 39 MET HG2 H 2.053 0.020 2 276 39 39 MET HG3 H 1.913 0.020 2 277 39 39 MET N N 123.421 0.400 1 278 40 40 LYS H H 8.641 0.020 1 279 40 40 LYS HA H 5.166 0.020 1 280 40 40 LYS HB2 H 1.809 0.020 1 281 40 40 LYS HB3 H 1.909 0.020 1 282 40 40 LYS HE2 H 2.762 0.020 2 283 40 40 LYS HE3 H 2.762 0.020 2 284 40 40 LYS HG2 H 1.586 0.020 1 285 40 40 LYS HG3 H 1.343 0.020 1 286 40 40 LYS CB C 27.655 0.400 1 287 40 40 LYS CG C 23.635 0.400 1 288 40 40 LYS N N 118.014 0.400 1 289 41 41 VAL H H 9.025 0.020 1 290 41 41 VAL HA H 5.391 0.020 1 291 41 41 VAL HB H 2.003 0.020 1 292 41 41 VAL HG1 H 0.760 0.020 1 293 41 41 VAL HG2 H 0.878 0.020 1 294 41 41 VAL CG1 C 17.686 0.400 1 295 41 41 VAL CG2 C 20.492 0.400 1 296 41 41 VAL N N 122.933 0.400 1 297 42 42 SER H H 8.872 0.020 1 298 42 42 SER HA H 5.214 0.020 1 299 42 42 SER HB2 H 3.770 0.020 2 300 42 42 SER HB3 H 3.719 0.020 2 301 42 42 SER N N 120.798 0.400 1 302 43 43 LYS H H 9.787 0.020 1 303 43 43 LYS HA H 5.697 0.020 1 304 43 43 LYS HB2 H 1.962 0.020 2 305 43 43 LYS HB3 H 1.962 0.020 2 306 43 43 LYS HD2 H 1.452 0.020 2 307 43 43 LYS HD3 H 1.452 0.020 2 308 43 43 LYS HE2 H 2.800 0.020 2 309 43 43 LYS HG2 H 1.801 0.020 2 310 43 43 LYS HG3 H 1.292 0.020 2 311 43 43 LYS HZ H 7.153 0.020 1 312 43 43 LYS CG C 23.723 0.400 1 313 43 43 LYS N N 128.504 0.400 1 314 43 43 LYS NZ N 84.658 0.400 1 315 44 44 SER H H 8.711 0.020 1 316 44 44 SER HA H 4.943 0.020 1 317 44 44 SER HB2 H 3.885 0.020 1 318 44 44 SER HB3 H 3.854 0.020 1 319 44 44 SER N N 114.457 0.400 1 320 45 45 CYS H H 8.487 0.020 1 321 45 45 CYS HA H 5.503 0.020 1 322 45 45 CYS HB2 H 3.492 0.020 1 323 45 45 CYS HB3 H 2.923 0.020 1 324 45 45 CYS N N 118.693 0.400 1 325 46 46 VAL H H 9.163 0.020 1 326 46 46 VAL HA H 5.188 0.020 1 327 46 46 VAL HB H 2.319 0.020 1 328 46 46 VAL HG1 H 1.006 0.020 1 329 46 46 VAL HG2 H 0.784 0.020 1 330 46 46 VAL CG1 C 21.052 0.400 1 331 46 46 VAL CG2 C 22.448 0.400 1 332 46 46 VAL N N 116.703 0.400 1 333 47 47 PRO HA H 4.740 0.020 1 334 47 47 PRO HB2 H 2.155 0.020 2 335 47 47 PRO HB3 H 2.155 0.020 2 336 47 47 PRO HD2 H 4.050 0.020 1 337 47 47 PRO HD3 H 3.825 0.020 1 338 48 48 ARG H H 7.031 0.020 1 339 48 48 ARG HA H 4.275 0.020 1 340 48 48 ARG HB2 H 1.602 0.020 1 341 48 48 ARG HB3 H 1.634 0.020 1 342 48 48 ARG HD2 H 3.226 0.020 2 343 48 48 ARG HD3 H 3.226 0.020 2 344 48 48 ARG HE H 7.275 0.020 1 345 48 48 ARG HG2 H 1.606 0.020 2 346 48 48 ARG HG3 H 1.479 0.020 2 347 48 48 ARG N N 114.572 0.400 1 348 48 48 ARG NE N 84.190 0.400 1 349 49 49 CYS H H 7.214 0.020 1 350 49 49 CYS HA H 4.228 0.020 1 351 49 49 CYS HB2 H 1.974 0.020 2 352 49 49 CYS HB3 H 1.974 0.020 2 353 49 49 CYS N N 122.607 0.400 1 354 50 50 PHE H H 8.294 0.020 1 355 50 50 PHE HA H 4.623 0.020 1 356 50 50 PHE HB2 H 3.051 0.020 2 357 50 50 PHE HB3 H 2.786 0.020 2 358 50 50 PHE HD1 H 7.173 0.020 1 359 50 50 PHE HD2 H 7.173 0.020 1 360 50 50 PHE HE1 H 7.261 0.020 1 361 50 50 PHE HE2 H 7.261 0.020 1 362 50 50 PHE N N 127.910 0.400 1 363 51 51 GLU H H 8.626 0.020 1 364 51 51 GLU HA H 4.190 0.020 1 365 51 51 GLU HB2 H 2.018 0.020 2 366 51 51 GLU HB3 H 2.018 0.020 2 367 51 51 GLU HG2 H 2.373 0.020 2 368 51 51 GLU HG3 H 2.182 0.020 2 369 51 51 GLU CB C 26.629 0.400 1 370 51 51 GLU CG C 31.263 0.400 1 371 51 51 GLU N N 124.336 0.400 1 372 52 52 THR H H 8.385 0.020 1 373 52 52 THR HA H 4.426 0.020 1 374 52 52 THR HB H 4.120 0.020 1 375 52 52 THR HG2 H 1.131 0.020 1 376 52 52 THR CG2 C 19.180 0.400 1 377 52 52 THR N N 116.632 0.400 1 378 53 53 VAL H H 8.396 0.020 1 379 53 53 VAL HA H 4.319 0.020 1 380 53 53 VAL HB H 2.050 0.020 1 381 53 53 VAL HG1 H 0.936 0.020 2 382 53 53 VAL HG2 H 0.936 0.020 2 383 53 53 VAL CG1 C 19.754 0.400 1 384 53 53 VAL N N 123.065 0.400 1 385 54 54 TYR H H 8.635 0.020 1 386 54 54 TYR HA H 4.651 0.020 1 387 54 54 TYR HB2 H 3.001 0.020 2 388 54 54 TYR HB3 H 2.932 0.020 2 389 54 54 TYR HD1 H 7.094 0.020 1 390 54 54 TYR HD2 H 7.094 0.020 1 391 54 54 TYR HE1 H 6.634 0.020 1 392 54 54 TYR HE2 H 6.634 0.020 1 393 54 54 TYR N N 125.990 0.400 1 394 55 55 ASP H H 8.323 0.020 1 395 55 55 ASP HA H 4.478 0.020 1 396 55 55 ASP HB2 H 2.775 0.020 1 397 55 55 ASP HB3 H 2.613 0.020 1 398 55 55 ASP CB C 37.547 0.400 1 399 55 55 ASP N N 124.935 0.400 1 400 56 56 GLY H H 7.061 0.020 1 401 56 56 GLY HA2 H 3.565 0.020 2 402 56 56 GLY HA3 H 3.906 0.020 2 403 56 56 GLY N N 107.709 0.400 1 404 57 57 TYR H H 8.232 0.020 1 405 57 57 TYR HA H 4.628 0.020 1 406 57 57 TYR HB2 H 3.000 0.020 1 407 57 57 TYR HB3 H 2.911 0.020 1 408 57 57 TYR HD1 H 7.093 0.020 1 409 57 57 TYR HD2 H 7.093 0.020 1 410 57 57 TYR N N 119.302 0.400 1 411 58 58 SER H H 8.600 0.020 1 412 58 58 SER HA H 4.345 0.020 1 413 58 58 SER HB2 H 3.842 0.020 2 414 58 58 SER HB3 H 3.842 0.020 2 415 58 58 SER N N 117.811 0.400 1 416 59 59 LYS H H 8.316 0.020 1 417 59 59 LYS HA H 4.191 0.020 1 418 59 59 LYS HB2 H 1.676 0.020 2 419 59 59 LYS HB3 H 1.676 0.020 2 420 59 59 LYS HD2 H 1.629 0.020 2 421 59 59 LYS HD3 H 1.629 0.020 2 422 59 59 LYS HE2 H 2.957 0.020 2 423 59 59 LYS HE3 H 2.957 0.020 2 424 59 59 LYS HG2 H 1.301 0.020 2 425 59 59 LYS HG3 H 1.359 0.020 2 426 59 59 LYS N N 121.919 0.400 1 427 60 60 HIS H H 8.319 0.020 1 428 60 60 HIS HA H 4.661 0.020 1 429 60 60 HIS HB2 H 3.163 0.020 1 430 60 60 HIS HB3 H 3.021 0.020 1 431 60 60 HIS HD2 H 7.218 0.020 1 432 60 60 HIS HE1 H 8.593 0.020 1 433 60 60 HIS N N 118.272 0.400 1 434 61 61 ALA H H 8.355 0.020 1 435 61 61 ALA HA H 4.403 0.020 1 436 61 61 ALA HB H 1.424 0.020 1 437 61 61 ALA CB C 17.042 0.400 1 438 61 61 ALA N N 125.262 0.400 1 439 62 62 SER H H 8.081 0.020 1 440 62 62 SER HA H 5.577 0.020 1 441 62 62 SER HB2 H 3.761 0.020 2 442 62 62 SER HB3 H 3.710 0.020 2 443 62 62 SER N N 113.260 0.400 1 444 63 63 THR H H 8.992 0.020 1 445 63 63 THR HA H 4.859 0.020 1 446 63 63 THR HB H 4.247 0.020 1 447 63 63 THR HG2 H 1.316 0.020 1 448 63 63 THR CG2 C 19.165 0.400 1 449 63 63 THR N N 116.804 0.400 1 450 64 64 THR H H 8.933 0.020 1 451 64 64 THR HA H 5.463 0.020 1 452 64 64 THR HB H 4.061 0.020 1 453 64 64 THR HG2 H 1.233 0.020 1 454 64 64 THR CG2 C 20.332 0.400 1 455 64 64 THR N N 122.197 0.400 1 456 65 65 SER H H 9.335 0.020 1 457 65 65 SER HA H 5.003 0.020 1 458 65 65 SER HB2 H 3.878 0.020 1 459 65 65 SER HB3 H 3.799 0.020 1 460 65 65 SER N N 121.841 0.400 1 461 66 66 CYS H H 9.212 0.020 1 462 66 66 CYS HA H 5.601 0.020 1 463 66 66 CYS HB2 H 2.809 0.020 1 464 66 66 CYS HB3 H 2.969 0.020 1 465 66 66 CYS N N 121.560 0.400 1 466 67 67 CYS H H 9.214 0.020 1 467 67 67 CYS HA H 5.222 0.020 1 468 67 67 CYS HB2 H 3.241 0.020 1 469 67 67 CYS HB3 H 3.642 0.020 1 470 67 67 CYS N N 117.869 0.400 1 471 68 68 GLN H H 9.267 0.020 1 472 68 68 GLN HA H 4.877 0.020 1 473 68 68 GLN HB2 H 2.330 0.020 1 474 68 68 GLN HB3 H 1.855 0.020 1 475 68 68 GLN HE21 H 6.734 0.020 2 476 68 68 GLN HE22 H 6.471 0.020 2 477 68 68 GLN HG2 H 2.140 0.020 2 478 68 68 GLN HG3 H 2.026 0.020 2 479 68 68 GLN CB C 29.284 0.400 1 480 68 68 GLN CG C 33.336 0.400 1 481 68 68 GLN N N 119.056 0.400 1 482 68 68 GLN NE2 N 111.690 0.400 1 483 69 69 TYR H H 7.358 0.020 1 484 69 69 TYR HA H 4.944 0.020 1 485 69 69 TYR HB2 H 3.073 0.020 1 486 69 69 TYR HB3 H 3.134 0.020 1 487 69 69 TYR HD1 H 7.204 0.020 1 488 69 69 TYR HD2 H 7.204 0.020 1 489 69 69 TYR HE1 H 6.946 0.020 1 490 69 69 TYR HE2 H 6.946 0.020 1 491 69 69 TYR N N 117.048 0.400 1 492 70 70 ASP H H 8.352 0.020 1 493 70 70 ASP HA H 4.948 0.020 1 494 70 70 ASP HB2 H 2.567 0.020 1 495 70 70 ASP HB3 H 2.489 0.020 1 496 70 70 ASP N N 119.672 0.400 1 497 71 71 LEU H H 9.383 0.020 1 498 71 71 LEU HA H 3.430 0.020 1 499 71 71 LEU HB2 H 1.997 0.020 1 500 71 71 LEU HB3 H 1.414 0.020 1 501 71 71 LEU HD1 H 0.809 0.020 1 502 71 71 LEU HD2 H 0.005 0.020 1 503 71 71 LEU HG H 1.315 0.020 1 504 71 71 LEU CB C 34.840 0.400 1 505 71 71 LEU CD2 C 19.005 0.400 1 506 71 71 LEU N N 114.366 0.400 1 507 72 72 CYS H H 7.863 0.020 1 508 72 72 CYS HA H 3.990 0.020 1 509 72 72 CYS HB2 H 2.575 0.020 1 510 72 72 CYS HB3 H 1.650 0.020 1 511 72 72 CYS N N 112.881 0.400 1 512 73 73 ASN H H 8.688 0.020 1 513 73 73 ASN HA H 4.834 0.020 1 514 73 73 ASN HB2 H 3.306 0.020 1 515 73 73 ASN HB3 H 2.342 0.020 1 516 73 73 ASN HD21 H 6.583 0.020 2 517 73 73 ASN HD22 H 8.376 0.020 2 518 73 73 ASN N N 121.606 0.400 1 519 73 73 ASN ND2 N 111.041 0.400 1 520 74 74 GLY H H 7.825 0.020 1 521 74 74 GLY HA2 H 3.816 0.020 2 522 74 74 GLY HA3 H 3.699 0.020 2 523 74 74 GLY N N 115.227 0.400 1 stop_ save_