data_19710 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of CDYL2 chromodomain ; _BMRB_accession_number 19710 _BMRB_flat_file_name bmr19710.str _Entry_type original _Submission_date 2013-12-28 _Accession_date 2013-12-28 _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 Qin Su . . 2 Houliston Scott . . 3 Arrowsmith Cheryl H. . 4 Edwards Aled M. . 5 Wu Hong . . 6 Min Jinrong . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 322 "13C chemical shifts" 232 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-22 original author . stop_ _Original_release_date 2014-04-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of CDYL2 chromodomain' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Qin Su . . 2 Houliston Scott . . 3 Arrowsmith Cheryl H. . 4 Wu Hong . . 5 Min Jinrong . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CDYL2 chromodomain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CDYL2 chromodomain' $CDYL2_CD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CDYL2_CD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 7695.667 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; GASGDLYEVERIVDKRKNKK GKWEYLIRWKGYGSTEDTWE PEHHLLHCEEFIDEFNGLHM SKDK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 SER 4 4 GLY 5 5 ASP 6 6 LEU 7 7 TYR 8 8 GLU 9 9 VAL 10 10 GLU 11 11 ARG 12 12 ILE 13 13 VAL 14 14 ASP 15 15 LYS 16 16 ARG 17 17 LYS 18 18 ASN 19 19 LYS 20 20 LYS 21 21 GLY 22 22 LYS 23 23 TRP 24 24 GLU 25 25 TYR 26 26 LEU 27 27 ILE 28 28 ARG 29 29 TRP 30 30 LYS 31 31 GLY 32 32 TYR 33 33 GLY 34 34 SER 35 35 THR 36 36 GLU 37 37 ASP 38 38 THR 39 39 TRP 40 40 GLU 41 41 PRO 42 42 GLU 43 43 HIS 44 44 HIS 45 45 LEU 46 46 LEU 47 47 HIS 48 48 CYS 49 49 GLU 50 50 GLU 51 51 PHE 52 52 ILE 53 53 ASP 54 54 GLU 55 55 PHE 56 56 ASN 57 57 GLY 58 58 LEU 59 59 HIS 60 60 MET 61 61 SER 62 62 LYS 63 63 ASP 64 64 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 2MJ8 "Solution Structure Of Cdyl2 Chromodomain" 100.00 64 100.00 100.00 3.86e-38 PDB 4HAE "Crystal Structure Of The Cdyl2-Chromodomain" 100.00 81 100.00 100.00 2.91e-38 DBJ BAB29852 "unnamed protein product [Mus musculus]" 98.44 503 98.41 100.00 5.60e-36 DBJ BAC04720 "unnamed protein product [Homo sapiens]" 98.44 506 100.00 100.00 2.70e-36 DBJ BAE24934 "unnamed protein product [Mus musculus]" 98.44 503 98.41 100.00 6.12e-36 DBJ BAJ21089 "chromodomain protein, Y-like 2 [synthetic construct]" 98.44 506 100.00 100.00 2.75e-36 GB AAH58956 "Chromodomain protein, Y chromosome-like 2 [Mus musculus]" 98.44 503 98.41 100.00 5.60e-36 GB AAH69440 "Chromodomain protein, Y-like 2 [Homo sapiens]" 98.44 506 100.00 100.00 2.75e-36 GB AAI00804 "Chromodomain protein, Y-like 2 [Homo sapiens]" 98.44 506 100.00 100.00 2.75e-36 GB AAI00805 "Chromodomain protein, Y-like 2 [Homo sapiens]" 98.44 506 100.00 100.00 2.75e-36 GB AAI00806 "Chromodomain protein, Y-like 2 [Homo sapiens]" 98.44 506 100.00 100.00 2.75e-36 REF NP_083717 "chromodomain Y-like protein 2 [Mus musculus]" 98.44 503 98.41 100.00 5.60e-36 REF NP_689555 "chromodomain Y-like protein 2 [Homo sapiens]" 98.44 506 100.00 100.00 2.75e-36 REF XP_003791470 "PREDICTED: chromodomain Y-like protein 2 [Otolemur garnettii]" 87.50 520 98.21 100.00 3.19e-32 REF XP_004392121 "PREDICTED: chromodomain Y-like protein 2 [Odobenus rosmarus divergens]" 98.44 505 98.41 100.00 9.82e-36 REF XP_004690411 "PREDICTED: chromodomain Y-like protein 2 [Condylura cristata]" 98.44 506 98.41 100.00 7.93e-36 SP Q8N8U2 "RecName: Full=Chromodomain Y-like protein 2; Short=CDY-like 2" 98.44 506 100.00 100.00 2.75e-36 SP Q9D5D8 "RecName: Full=Chromodomain Y-like protein 2; Short=CDY-like 2" 98.44 503 98.41 100.00 5.60e-36 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CDYL2_CD 'E. coli' 562 Bacteria . Escherichia coli 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 $CDYL2_CD 'recombinant technology' . Escherichia coli . pET28-MHL 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 TRIS 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_fmcgui _Saveframe_category software _Name fmcgui _Version 2.5 loop_ _Vendor _Address _Electronic_address 'Lemak A.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.5 . pH pressure 1 . atm temperature 298 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D 1H-13C NOESY' 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 'CDYL2 chromodomain' _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 2 2 ALA HA H 4.257 0.04 1 2 2 2 ALA HB H 1.262 0.04 1 3 2 2 ALA CA C 52.527 0.40 1 4 2 2 ALA CB C 19.363 0.40 1 5 4 4 GLY HA2 H 3.837 0.04 2 6 4 4 GLY HA3 H 3.837 0.04 2 7 4 4 GLY C C 173.756 0.40 1 8 4 4 GLY CA C 45.291 0.40 1 9 5 5 ASP H H 8.028 0.04 1 10 5 5 ASP HA H 4.451 0.04 1 11 5 5 ASP HB2 H 2.503 0.04 2 12 5 5 ASP HB3 H 2.503 0.04 2 13 5 5 ASP C C 175.671 0.40 1 14 5 5 ASP CA C 54.422 0.40 1 15 5 5 ASP CB C 41.179 0.40 1 16 5 5 ASP N N 120.203 0.40 1 17 6 6 LEU H H 7.873 0.04 1 18 6 6 LEU HA H 4.135 0.04 1 19 6 6 LEU HB2 H 1.278 0.04 2 20 6 6 LEU HB3 H 1.278 0.04 2 21 6 6 LEU HG H 1.350 0.04 1 22 6 6 LEU HD1 H 0.709 0.04 2 23 6 6 LEU HD2 H 0.651 0.04 2 24 6 6 LEU C C 176.638 0.40 1 25 6 6 LEU CA C 55.097 0.40 1 26 6 6 LEU CB C 42.364 0.40 1 27 6 6 LEU CG C 26.782 0.40 1 28 6 6 LEU CD1 C 24.647 0.40 2 29 6 6 LEU CD2 C 23.500 0.40 2 30 6 6 LEU N N 121.200 0.40 1 31 7 7 TYR H H 8.011 0.04 1 32 7 7 TYR HA H 4.631 0.04 1 33 7 7 TYR HB2 H 2.593 0.04 2 34 7 7 TYR HB3 H 2.331 0.04 2 35 7 7 TYR C C 175.047 0.40 1 36 7 7 TYR CA C 57.261 0.40 1 37 7 7 TYR CB C 38.921 0.40 1 38 7 7 TYR N N 121.938 0.40 1 39 8 8 GLU H H 9.047 0.04 1 40 8 8 GLU HA H 4.769 0.04 1 41 8 8 GLU HB2 H 2.044 0.04 2 42 8 8 GLU HB3 H 2.044 0.04 2 43 8 8 GLU HG2 H 2.268 0.04 2 44 8 8 GLU HG3 H 2.183 0.04 2 45 8 8 GLU C C 175.583 0.40 1 46 8 8 GLU CA C 54.988 0.40 1 47 8 8 GLU CB C 32.551 0.40 1 48 8 8 GLU CG C 36.659 0.40 1 49 8 8 GLU N N 122.393 0.40 1 50 9 9 VAL H H 8.677 0.04 1 51 9 9 VAL HA H 3.092 0.04 1 52 9 9 VAL HB H 1.454 0.04 1 53 9 9 VAL HG1 H 0.640 0.04 2 54 9 9 VAL HG2 H -0.116 0.04 2 55 9 9 VAL C C 175.170 0.40 1 56 9 9 VAL CA C 64.309 0.40 1 57 9 9 VAL CB C 32.983 0.40 1 58 9 9 VAL CG1 C 22.049 0.40 2 59 9 9 VAL CG2 C 20.224 0.40 2 60 9 9 VAL N N 126.546 0.40 1 61 10 10 GLU H H 9.120 0.04 1 62 10 10 GLU HA H 4.234 0.04 1 63 10 10 GLU HB2 H 1.638 0.04 2 64 10 10 GLU HB3 H 1.638 0.04 2 65 10 10 GLU HG2 H 2.058 0.04 2 66 10 10 GLU HG3 H 1.886 0.04 2 67 10 10 GLU C C 175.505 0.40 1 68 10 10 GLU CA C 57.459 0.40 1 69 10 10 GLU CB C 31.296 0.40 1 70 10 10 GLU CG C 36.517 0.40 1 71 10 10 GLU N N 126.674 0.40 1 72 11 11 ARG H H 7.476 0.04 1 73 11 11 ARG HA H 4.115 0.04 1 74 11 11 ARG HB2 H 1.859 0.04 2 75 11 11 ARG HB3 H 1.620 0.04 2 76 11 11 ARG HG2 H 1.205 0.04 2 77 11 11 ARG HG3 H 1.075 0.04 2 78 11 11 ARG HD2 H 3.051 0.04 2 79 11 11 ARG HD3 H 3.051 0.04 2 80 11 11 ARG C C 172.330 0.40 1 81 11 11 ARG CA C 54.723 0.40 1 82 11 11 ARG CB C 32.309 0.40 1 83 11 11 ARG CG C 26.261 0.40 1 84 11 11 ARG CD C 43.223 0.40 1 85 11 11 ARG N N 111.321 0.40 1 86 12 12 ILE H H 8.295 0.04 1 87 12 12 ILE HA H 4.085 0.04 1 88 12 12 ILE HB H 1.327 0.04 1 89 12 12 ILE HG12 H 1.032 0.04 2 90 12 12 ILE HG13 H 0.648 0.04 2 91 12 12 ILE HG2 H 0.217 0.04 1 92 12 12 ILE HD1 H 0.187 0.04 1 93 12 12 ILE C C 175.353 0.40 1 94 12 12 ILE CA C 60.515 0.40 1 95 12 12 ILE CB C 38.338 0.40 1 96 12 12 ILE CG1 C 28.168 0.40 1 97 12 12 ILE CG2 C 18.286 0.40 1 98 12 12 ILE CD1 C 13.317 0.40 1 99 12 12 ILE N N 120.610 0.40 1 100 13 13 VAL H H 8.939 0.04 1 101 13 13 VAL HA H 4.047 0.04 1 102 13 13 VAL HB H 1.648 0.04 1 103 13 13 VAL HG1 H 0.678 0.04 2 104 13 13 VAL HG2 H 0.474 0.04 2 105 13 13 VAL C C 175.311 0.40 1 106 13 13 VAL CA C 62.460 0.40 1 107 13 13 VAL CB C 33.344 0.40 1 108 13 13 VAL CG1 C 21.707 0.40 2 109 13 13 VAL CG2 C 20.555 0.40 2 110 13 13 VAL N N 122.026 0.40 1 111 14 14 ASP H H 7.236 0.04 1 112 14 14 ASP HA H 4.776 0.04 1 113 14 14 ASP HB2 H 2.568 0.04 2 114 14 14 ASP HB3 H 2.417 0.04 2 115 14 14 ASP C C 173.374 0.40 1 116 14 14 ASP CA C 53.034 0.40 1 117 14 14 ASP CB C 43.749 0.40 1 118 14 14 ASP N N 117.407 0.40 1 119 15 15 LYS H H 9.430 0.04 1 120 15 15 LYS HA H 5.517 0.04 1 121 15 15 LYS HB2 H 1.540 0.04 2 122 15 15 LYS HB3 H 1.450 0.04 2 123 15 15 LYS HG2 H 1.269 0.04 2 124 15 15 LYS HG3 H 0.922 0.04 2 125 15 15 LYS HD2 H 1.336 0.04 2 126 15 15 LYS HD3 H 0.761 0.04 2 127 15 15 LYS HE2 H 2.115 0.04 2 128 15 15 LYS HE3 H 2.035 0.04 2 129 15 15 LYS C C 173.885 0.40 1 130 15 15 LYS CA C 55.716 0.40 1 131 15 15 LYS CB C 37.575 0.40 1 132 15 15 LYS CG C 23.748 0.40 1 133 15 15 LYS CD C 30.553 0.40 1 134 15 15 LYS CE C 41.305 0.40 1 135 15 15 LYS N N 118.628 0.40 1 136 16 16 ARG H H 9.326 0.04 1 137 16 16 ARG HA H 4.872 0.04 1 138 16 16 ARG HB2 H 1.620 0.04 2 139 16 16 ARG HB3 H 1.437 0.04 2 140 16 16 ARG HG2 H 1.069 0.04 2 141 16 16 ARG HG3 H 0.667 0.04 2 142 16 16 ARG HD2 H 2.127 0.04 2 143 16 16 ARG HD3 H 1.050 0.04 2 144 16 16 ARG C C 172.365 0.40 1 145 16 16 ARG CA C 54.680 0.40 1 146 16 16 ARG CB C 32.460 0.40 1 147 16 16 ARG CG C 25.264 0.40 1 148 16 16 ARG CD C 42.520 0.40 1 149 16 16 ARG N N 120.175 0.40 1 150 17 17 LYS H H 8.480 0.04 1 151 17 17 LYS HA H 4.306 0.04 1 152 17 17 LYS HB2 H 1.145 0.04 2 153 17 17 LYS HB3 H 0.899 0.04 2 154 17 17 LYS HG2 H 0.448 0.04 2 155 17 17 LYS HG3 H 0.253 0.04 2 156 17 17 LYS HD2 H 0.877 0.04 2 157 17 17 LYS HD3 H 0.790 0.04 2 158 17 17 LYS HE2 H 1.989 0.04 2 159 17 17 LYS HE3 H 1.926 0.04 2 160 17 17 LYS C C 176.978 0.40 1 161 17 17 LYS CA C 54.557 0.40 1 162 17 17 LYS CB C 33.310 0.40 1 163 17 17 LYS CG C 24.142 0.40 1 164 17 17 LYS CD C 28.825 0.40 1 165 17 17 LYS CE C 41.151 0.40 1 166 17 17 LYS N N 122.374 0.40 1 167 18 18 ASN H H 8.736 0.04 1 168 18 18 ASN HA H 4.482 0.04 1 169 18 18 ASN HB2 H 3.320 0.04 2 170 18 18 ASN HB3 H 2.382 0.04 2 171 18 18 ASN CA C 50.611 0.40 1 172 18 18 ASN CB C 39.055 0.40 1 173 18 18 ASN N N 123.092 0.40 1 174 19 19 LYS HA H 3.939 0.04 1 175 19 19 LYS HB2 H 1.737 0.04 2 176 19 19 LYS HB3 H 1.737 0.04 2 177 19 19 LYS HG2 H 1.367 0.04 2 178 19 19 LYS HG3 H 1.367 0.04 2 179 19 19 LYS HD2 H 1.571 0.04 2 180 19 19 LYS HD3 H 1.571 0.04 2 181 19 19 LYS HE2 H 2.887 0.04 2 182 19 19 LYS HE3 H 2.887 0.04 2 183 19 19 LYS C C 177.548 0.40 1 184 19 19 LYS CA C 58.543 0.40 1 185 19 19 LYS CB C 31.933 0.40 1 186 19 19 LYS CG C 24.909 0.40 1 187 19 19 LYS CD C 28.920 0.40 1 188 19 19 LYS CE C 41.978 0.40 1 189 20 20 LYS H H 7.491 0.04 1 190 20 20 LYS HA H 4.262 0.04 1 191 20 20 LYS HB2 H 1.929 0.04 2 192 20 20 LYS HB3 H 1.638 0.04 2 193 20 20 LYS HE2 H 2.865 0.04 2 194 20 20 LYS HE3 H 2.865 0.04 2 195 20 20 LYS C C 176.514 0.40 1 196 20 20 LYS CA C 55.489 0.40 1 197 20 20 LYS CB C 32.105 0.40 1 198 20 20 LYS CE C 42.170 0.40 1 199 20 20 LYS N N 117.362 0.40 1 200 21 21 GLY H H 7.966 0.04 1 201 21 21 GLY HA2 H 3.985 0.04 2 202 21 21 GLY HA3 H 3.305 0.04 2 203 21 21 GLY C C 173.503 0.40 1 204 21 21 GLY CA C 45.413 0.40 1 205 21 21 GLY N N 107.275 0.40 1 206 22 22 LYS H H 7.457 0.04 1 207 22 22 LYS HA H 4.380 0.04 1 208 22 22 LYS HB2 H 1.986 0.04 2 209 22 22 LYS HB3 H 1.651 0.04 2 210 22 22 LYS HG2 H 1.367 0.04 2 211 22 22 LYS HG3 H 1.192 0.04 2 212 22 22 LYS HD2 H 1.587 0.04 2 213 22 22 LYS HD3 H 1.587 0.04 2 214 22 22 LYS HE2 H 2.935 0.04 2 215 22 22 LYS HE3 H 2.935 0.04 2 216 22 22 LYS C C 175.319 0.40 1 217 22 22 LYS CA C 53.197 0.40 1 218 22 22 LYS CB C 33.531 0.40 1 219 22 22 LYS CG C 24.566 0.40 1 220 22 22 LYS CD C 28.140 0.40 1 221 22 22 LYS CE C 42.147 0.40 1 222 22 22 LYS N N 119.753 0.40 1 223 23 23 TRP H H 8.564 0.04 1 224 23 23 TRP HA H 4.837 0.04 1 225 23 23 TRP HB2 H 3.005 0.04 2 226 23 23 TRP HB3 H 2.554 0.04 2 227 23 23 TRP C C 176.246 0.40 1 228 23 23 TRP CA C 57.338 0.40 1 229 23 23 TRP CB C 31.142 0.40 1 230 23 23 TRP N N 120.227 0.40 1 231 24 24 GLU H H 9.257 0.04 1 232 24 24 GLU HA H 4.921 0.04 1 233 24 24 GLU HB2 H 1.799 0.04 2 234 24 24 GLU HB3 H 1.799 0.04 2 235 24 24 GLU HG2 H 2.071 0.04 2 236 24 24 GLU HG3 H 2.071 0.04 2 237 24 24 GLU C C 174.505 0.40 1 238 24 24 GLU CA C 54.223 0.40 1 239 24 24 GLU CB C 33.711 0.40 1 240 24 24 GLU CG C 36.192 0.40 1 241 24 24 GLU N N 120.044 0.40 1 242 25 25 TYR H H 9.119 0.04 1 243 25 25 TYR HA H 5.017 0.04 1 244 25 25 TYR HB2 H 2.605 0.04 2 245 25 25 TYR HB3 H 2.364 0.04 2 246 25 25 TYR C C 173.068 0.40 1 247 25 25 TYR CA C 57.173 0.40 1 248 25 25 TYR CB C 41.873 0.40 1 249 25 25 TYR N N 118.993 0.40 1 250 26 26 LEU H H 7.788 0.04 1 251 26 26 LEU HA H 3.632 0.04 1 252 26 26 LEU HB2 H 0.718 0.04 2 253 26 26 LEU HB3 H 0.718 0.04 2 254 26 26 LEU HG H 0.479 0.04 1 255 26 26 LEU HD1 H 0.320 0.04 2 256 26 26 LEU HD2 H -0.683 0.04 2 257 26 26 LEU C C 173.813 0.40 1 258 26 26 LEU CA C 53.371 0.40 1 259 26 26 LEU CB C 39.946 0.40 1 260 26 26 LEU CG C 25.709 0.40 1 261 26 26 LEU CD1 C 25.709 0.40 2 262 26 26 LEU CD2 C 20.254 0.40 2 263 26 26 LEU N N 128.028 0.40 1 264 27 27 ILE H H 8.752 0.04 1 265 27 27 ILE HA H 3.604 0.04 1 266 27 27 ILE HB H 1.320 0.04 1 267 27 27 ILE HG12 H 1.364 0.04 2 268 27 27 ILE HG13 H 0.650 0.04 2 269 27 27 ILE HD1 H 0.215 0.04 1 270 27 27 ILE C C 173.398 0.40 1 271 27 27 ILE CA C 58.760 0.40 1 272 27 27 ILE CB C 38.186 0.40 1 273 27 27 ILE CG1 C 26.936 0.40 1 274 27 27 ILE CD1 C 11.718 0.40 1 275 27 27 ILE N N 130.050 0.40 1 276 28 28 ARG H H 7.453 0.04 1 277 28 28 ARG HA H 4.474 0.04 1 278 28 28 ARG HB2 H 1.522 0.04 2 279 28 28 ARG HB3 H 1.171 0.04 2 280 28 28 ARG HG2 H 1.564 0.04 2 281 28 28 ARG HG3 H 1.105 0.04 2 282 28 28 ARG HD2 H 3.208 0.04 2 283 28 28 ARG HD3 H 3.208 0.04 2 284 28 28 ARG C C 174.476 0.40 1 285 28 28 ARG CA C 52.104 0.40 1 286 28 28 ARG CB C 29.007 0.40 1 287 28 28 ARG CG C 23.948 0.40 1 288 28 28 ARG CD C 39.773 0.40 1 289 28 28 ARG N N 123.071 0.40 1 290 29 29 TRP H H 9.197 0.04 1 291 29 29 TRP HA H 4.731 0.04 1 292 29 29 TRP HB2 H 3.225 0.04 2 293 29 29 TRP HB3 H 2.895 0.04 2 294 29 29 TRP C C 176.623 0.40 1 295 29 29 TRP CA C 55.653 0.40 1 296 29 29 TRP CB C 31.065 0.40 1 297 29 29 TRP N N 132.787 0.40 1 298 30 30 LYS H H 9.134 0.04 1 299 30 30 LYS HA H 4.212 0.04 1 300 30 30 LYS HB2 H 1.789 0.04 2 301 30 30 LYS HB3 H 1.574 0.04 2 302 30 30 LYS HG2 H 1.288 0.04 2 303 30 30 LYS HG3 H 1.288 0.04 2 304 30 30 LYS C C 177.688 0.40 1 305 30 30 LYS CA C 58.203 0.40 1 306 30 30 LYS CB C 33.152 0.40 1 307 30 30 LYS CG C 25.038 0.40 1 308 30 30 LYS N N 122.843 0.40 1 309 31 31 GLY H H 8.646 0.04 1 310 31 31 GLY HA2 H 3.926 0.04 2 311 31 31 GLY HA3 H 3.507 0.04 2 312 31 31 GLY C C 173.562 0.40 1 313 31 31 GLY CA C 44.973 0.40 1 314 31 31 GLY N N 113.057 0.40 1 315 32 32 TYR H H 8.119 0.04 1 316 32 32 TYR HA H 4.620 0.04 1 317 32 32 TYR HB2 H 3.257 0.04 2 318 32 32 TYR HB3 H 2.859 0.04 2 319 32 32 TYR C C 175.254 0.40 1 320 32 32 TYR CA C 57.742 0.40 1 321 32 32 TYR CB C 40.377 0.40 1 322 32 32 TYR N N 119.993 0.40 1 323 33 33 GLY H H 8.510 0.04 1 324 33 33 GLY HA2 H 4.327 0.04 2 325 33 33 GLY HA3 H 3.894 0.04 2 326 33 33 GLY CA C 44.052 0.40 1 327 33 33 GLY N N 106.930 0.40 1 328 34 34 SER HA H 4.437 0.04 1 329 34 34 SER HB2 H 3.897 0.04 2 330 34 34 SER HB3 H 3.768 0.04 2 331 34 34 SER C C 176.594 0.40 1 332 34 34 SER CA C 60.033 0.40 1 333 34 34 SER CB C 63.310 0.40 1 334 35 35 THR H H 7.788 0.04 1 335 35 35 THR HA H 4.117 0.04 1 336 35 35 THR HB H 4.243 0.04 1 337 35 35 THR HG2 H 1.188 0.04 1 338 35 35 THR C C 175.474 0.40 1 339 35 35 THR CA C 63.751 0.40 1 340 35 35 THR CB C 68.542 0.40 1 341 35 35 THR CG2 C 22.106 0.40 1 342 35 35 THR N N 113.722 0.40 1 343 36 36 GLU H H 7.825 0.04 1 344 36 36 GLU HA H 4.386 0.04 1 345 36 36 GLU HB2 H 2.145 0.04 2 346 36 36 GLU HB3 H 2.217 0.04 2 347 36 36 GLU HG2 H 2.199 0.04 2 348 36 36 GLU HG3 H 2.165 0.04 2 349 36 36 GLU C C 175.013 0.40 1 350 36 36 GLU CA C 55.865 0.40 1 351 36 36 GLU CB C 29.794 0.40 1 352 36 36 GLU CG C 37.162 0.40 1 353 36 36 GLU N N 120.073 0.40 1 354 37 37 ASP H H 7.386 0.04 1 355 37 37 ASP HA H 5.075 0.04 1 356 37 37 ASP HB2 H 2.269 0.04 2 357 37 37 ASP HB3 H 2.067 0.04 2 358 37 37 ASP C C 178.071 0.40 1 359 37 37 ASP CA C 55.606 0.40 1 360 37 37 ASP CB C 39.712 0.40 1 361 37 37 ASP N N 121.647 0.40 1 362 38 38 THR H H 7.821 0.04 1 363 38 38 THR HA H 4.675 0.04 1 364 38 38 THR HB H 4.275 0.04 1 365 38 38 THR HG2 H 1.262 0.04 1 366 38 38 THR C C 173.399 0.40 1 367 38 38 THR CA C 59.483 0.40 1 368 38 38 THR CB C 71.810 0.40 1 369 38 38 THR CG2 C 23.279 0.40 1 370 38 38 THR N N 111.963 0.40 1 371 39 39 TRP H H 8.546 0.04 1 372 39 39 TRP HA H 4.835 0.04 1 373 39 39 TRP HB2 H 2.928 0.04 2 374 39 39 TRP HB3 H 2.707 0.04 2 375 39 39 TRP C C 177.090 0.40 1 376 39 39 TRP CA C 56.443 0.40 1 377 39 39 TRP CB C 29.574 0.40 1 378 39 39 TRP N N 123.340 0.40 1 379 40 40 GLU H H 9.710 0.04 1 380 40 40 GLU HA H 5.196 0.04 1 381 40 40 GLU HB2 H 2.096 0.04 2 382 40 40 GLU HB3 H 1.722 0.04 2 383 40 40 GLU HG2 H 2.401 0.04 2 384 40 40 GLU HG3 H 2.308 0.04 2 385 40 40 GLU CA C 51.859 0.40 1 386 40 40 GLU CB C 31.934 0.40 1 387 40 40 GLU CG C 35.203 0.40 1 388 40 40 GLU N N 124.822 0.40 1 389 41 41 PRO HA H 4.783 0.04 1 390 41 41 PRO HB2 H 2.331 0.04 2 391 41 41 PRO HB3 H 1.750 0.04 2 392 41 41 PRO HG2 H 1.691 0.04 2 393 41 41 PRO HG3 H 1.012 0.04 2 394 41 41 PRO HD2 H 3.708 0.04 2 395 41 41 PRO HD3 H 3.563 0.04 2 396 41 41 PRO C C 178.201 0.40 1 397 41 41 PRO CA C 62.030 0.40 1 398 41 41 PRO CB C 32.833 0.40 1 399 41 41 PRO CG C 26.358 0.40 1 400 41 41 PRO CD C 50.379 0.40 1 401 42 42 GLU H H 8.531 0.04 1 402 42 42 GLU HA H 3.984 0.04 1 403 42 42 GLU HB2 H 2.398 0.04 2 404 42 42 GLU HB3 H 2.467 0.04 2 405 42 42 GLU HG2 H 2.530 0.04 2 406 42 42 GLU HG3 H 2.417 0.04 2 407 42 42 GLU C C 177.841 0.40 1 408 42 42 GLU CA C 60.156 0.40 1 409 42 42 GLU CB C 30.554 0.40 1 410 42 42 GLU CG C 36.497 0.40 1 411 42 42 GLU N N 118.959 0.40 1 412 43 43 HIS H H 7.998 0.04 1 413 43 43 HIS HA H 4.592 0.04 1 414 43 43 HIS HB2 H 3.400 0.04 2 415 43 43 HIS HB3 H 3.065 0.04 2 416 43 43 HIS C C 176.547 0.40 1 417 43 43 HIS CA C 58.187 0.40 1 418 43 43 HIS CB C 29.362 0.40 1 419 43 43 HIS N N 113.679 0.40 1 420 44 44 HIS H H 7.755 0.04 1 421 44 44 HIS HA H 4.886 0.04 1 422 44 44 HIS HB2 H 3.382 0.04 2 423 44 44 HIS HB3 H 3.084 0.04 2 424 44 44 HIS C C 175.566 0.40 1 425 44 44 HIS CA C 55.392 0.40 1 426 44 44 HIS CB C 30.049 0.40 1 427 44 44 HIS N N 119.428 0.40 1 428 45 45 LEU H H 7.601 0.04 1 429 45 45 LEU HA H 4.580 0.04 1 430 45 45 LEU HB2 H 1.566 0.04 2 431 45 45 LEU HB3 H 1.566 0.04 2 432 45 45 LEU HG H 1.591 0.04 1 433 45 45 LEU HD1 H 0.640 0.04 2 434 45 45 LEU HD2 H 0.609 0.04 2 435 45 45 LEU C C 176.926 0.40 1 436 45 45 LEU CA C 53.930 0.40 1 437 45 45 LEU CB C 42.010 0.40 1 438 45 45 LEU CG C 27.017 0.40 1 439 45 45 LEU CD1 C 26.878 0.40 2 440 45 45 LEU CD2 C 22.808 0.40 2 441 45 45 LEU N N 119.789 0.40 1 442 46 46 LEU H H 7.696 0.04 1 443 46 46 LEU HA H 4.100 0.04 1 444 46 46 LEU HB2 H 1.718 0.04 2 445 46 46 LEU HB3 H 1.442 0.04 2 446 46 46 LEU HD1 H 0.938 0.04 2 447 46 46 LEU HD2 H 0.851 0.04 2 448 46 46 LEU CA C 56.925 0.40 1 449 46 46 LEU CB C 41.703 0.40 1 450 46 46 LEU CD1 C 24.934 0.40 2 451 46 46 LEU CD2 C 23.332 0.40 2 452 46 46 LEU N N 121.462 0.40 1 453 47 47 HIS HA H 4.742 0.04 1 454 47 47 HIS HB2 H 3.308 0.04 2 455 47 47 HIS HB3 H 3.117 0.04 2 456 47 47 HIS C C 175.940 0.40 1 457 47 47 HIS CA C 56.483 0.40 1 458 47 47 HIS CB C 29.209 0.40 1 459 48 48 CYS H H 7.823 0.04 1 460 48 48 CYS HA H 4.902 0.04 1 461 48 48 CYS HB2 H 2.733 0.04 2 462 48 48 CYS HB3 H 2.733 0.04 2 463 48 48 CYS C C 174.988 0.40 1 464 48 48 CYS CA C 57.439 0.40 1 465 48 48 CYS CB C 28.038 0.40 1 466 48 48 CYS N N 118.214 0.40 1 467 49 49 GLU H H 8.524 0.04 1 468 49 49 GLU HA H 3.718 0.04 1 469 49 49 GLU HB2 H 1.993 0.04 2 470 49 49 GLU HB3 H 1.993 0.04 2 471 49 49 GLU HG2 H 2.289 0.04 2 472 49 49 GLU HG3 H 2.289 0.04 2 473 49 49 GLU C C 177.607 0.40 1 474 49 49 GLU CA C 60.496 0.40 1 475 49 49 GLU CB C 29.391 0.40 1 476 49 49 GLU CG C 36.723 0.40 1 477 49 49 GLU N N 122.478 0.40 1 478 50 50 GLU H H 9.192 0.04 1 479 50 50 GLU HA H 4.035 0.04 1 480 50 50 GLU HB2 H 1.710 0.04 2 481 50 50 GLU HB3 H 1.710 0.04 2 482 50 50 GLU HG2 H 1.966 0.04 2 483 50 50 GLU HG3 H 1.876 0.04 2 484 50 50 GLU C C 178.942 0.40 1 485 50 50 GLU CA C 59.341 0.40 1 486 50 50 GLU CB C 28.492 0.40 1 487 50 50 GLU CG C 35.890 0.40 1 488 50 50 GLU N N 118.424 0.40 1 489 51 51 PHE H H 7.350 0.04 1 490 51 51 PHE HA H 4.345 0.04 1 491 51 51 PHE HB2 H 3.007 0.04 2 492 51 51 PHE HB3 H 2.772 0.04 2 493 51 51 PHE C C 179.013 0.40 1 494 51 51 PHE CA C 59.916 0.40 1 495 51 51 PHE CB C 38.425 0.40 1 496 51 51 PHE N N 117.631 0.40 1 497 52 52 ILE H H 7.625 0.04 1 498 52 52 ILE HA H 3.260 0.04 1 499 52 52 ILE HB H 1.746 0.04 1 500 52 52 ILE HG12 H 1.142 0.04 2 501 52 52 ILE HG13 H -0.030 0.04 2 502 52 52 ILE HG2 H 0.675 0.04 1 503 52 52 ILE HD1 H 0.491 0.04 1 504 52 52 ILE C C 177.036 0.40 1 505 52 52 ILE CA C 65.356 0.40 1 506 52 52 ILE CB C 38.172 0.40 1 507 52 52 ILE CG1 C 28.626 0.40 1 508 52 52 ILE CG2 C 17.286 0.40 1 509 52 52 ILE CD1 C 13.424 0.40 1 510 52 52 ILE N N 123.512 0.40 1 511 53 53 ASP H H 8.144 0.04 1 512 53 53 ASP HA H 4.302 0.04 1 513 53 53 ASP HB2 H 2.593 0.04 2 514 53 53 ASP HB3 H 2.524 0.04 2 515 53 53 ASP C C 179.243 0.40 1 516 53 53 ASP CA C 57.343 0.40 1 517 53 53 ASP CB C 40.085 0.40 1 518 53 53 ASP N N 120.257 0.40 1 519 54 54 GLU H H 7.875 0.04 1 520 54 54 GLU HA H 3.944 0.04 1 521 54 54 GLU HB2 H 2.059 0.04 2 522 54 54 GLU HB3 H 2.059 0.04 2 523 54 54 GLU HG2 H 2.240 0.04 2 524 54 54 GLU HG3 H 2.127 0.04 2 525 54 54 GLU C C 178.652 0.40 1 526 54 54 GLU CA C 59.071 0.40 1 527 54 54 GLU CB C 29.765 0.40 1 528 54 54 GLU CG C 36.216 0.40 1 529 54 54 GLU N N 119.707 0.40 1 530 55 55 PHE H H 7.784 0.04 1 531 55 55 PHE HA H 4.138 0.04 1 532 55 55 PHE HB2 H 3.129 0.04 2 533 55 55 PHE HB3 H 2.985 0.04 2 534 55 55 PHE C C 177.460 0.40 1 535 55 55 PHE CA C 61.425 0.40 1 536 55 55 PHE CB C 39.347 0.40 1 537 55 55 PHE N N 120.573 0.40 1 538 56 56 ASN H H 8.563 0.04 1 539 56 56 ASN HA H 4.349 0.04 1 540 56 56 ASN HB2 H 2.722 0.04 2 541 56 56 ASN HB3 H 2.722 0.04 2 542 56 56 ASN C C 177.227 0.40 1 543 56 56 ASN CA C 54.592 0.40 1 544 56 56 ASN CB C 37.947 0.40 1 545 56 56 ASN N N 117.284 0.40 1 546 57 57 GLY H H 7.890 0.04 1 547 57 57 GLY HA2 H 3.850 0.04 2 548 57 57 GLY HA3 H 3.808 0.04 2 549 57 57 GLY C C 174.906 0.40 1 550 57 57 GLY CA C 46.079 0.40 1 551 57 57 GLY N N 107.640 0.40 1 552 58 58 LEU H H 7.528 0.04 1 553 58 58 LEU HA H 4.110 0.04 1 554 58 58 LEU HB2 H 1.441 0.04 2 555 58 58 LEU HB3 H 1.254 0.04 2 556 58 58 LEU HG H 1.493 0.04 1 557 58 58 LEU HD1 H 0.784 0.04 2 558 58 58 LEU HD2 H 0.723 0.04 2 559 58 58 LEU C C 177.607 0.40 1 560 58 58 LEU CA C 55.836 0.40 1 561 58 58 LEU CB C 42.340 0.40 1 562 58 58 LEU CG C 26.574 0.40 1 563 58 58 LEU CD1 C 24.902 0.40 2 564 58 58 LEU CD2 C 23.239 0.40 2 565 58 58 LEU N N 120.735 0.40 1 566 59 59 HIS H H 7.875 0.04 1 567 59 59 HIS HA H 4.417 0.04 1 568 59 59 HIS HB2 H 2.969 0.04 2 569 59 59 HIS HB3 H 2.674 0.04 2 570 59 59 HIS C C 175.499 0.40 1 571 59 59 HIS CA C 56.604 0.40 1 572 59 59 HIS CB C 30.480 0.40 1 573 59 59 HIS N N 118.359 0.40 1 574 60 60 MET H H 7.884 0.04 1 575 60 60 MET HA H 4.365 0.04 1 576 60 60 MET HB2 H 2.003 0.04 2 577 60 60 MET HB3 H 1.926 0.04 2 578 60 60 MET HG2 H 2.466 0.04 2 579 60 60 MET HG3 H 2.392 0.04 2 580 60 60 MET CA C 55.643 0.40 1 581 60 60 MET CB C 32.684 0.40 1 582 60 60 MET CG C 31.838 0.40 1 583 60 60 MET N N 120.255 0.40 1 584 62 62 LYS HA H 4.301 0.04 1 585 62 62 LYS HB2 H 1.818 0.04 2 586 62 62 LYS HB3 H 1.697 0.04 2 587 62 62 LYS HG2 H 1.357 0.04 2 588 62 62 LYS HG3 H 1.357 0.04 2 589 62 62 LYS HD2 H 1.604 0.04 2 590 62 62 LYS HD3 H 1.604 0.04 2 591 62 62 LYS HE2 H 2.944 0.04 2 592 62 62 LYS HE3 H 2.944 0.04 2 593 62 62 LYS C C 176.168 0.40 1 594 62 62 LYS CA C 56.312 0.40 1 595 62 62 LYS CB C 32.975 0.40 1 596 62 62 LYS CG C 24.595 0.40 1 597 62 62 LYS CD C 29.036 0.40 1 598 62 62 LYS CE C 42.221 0.40 1 599 63 63 ASP H H 8.263 0.04 1 600 63 63 ASP HA H 4.540 0.04 1 601 63 63 ASP HB2 H 2.668 0.04 2 602 63 63 ASP HB3 H 2.668 0.04 2 603 63 63 ASP C C 175.024 0.40 1 604 63 63 ASP CA C 54.569 0.40 1 605 63 63 ASP CB C 41.120 0.40 1 606 63 63 ASP N N 121.259 0.40 1 607 64 64 LYS H H 7.721 0.04 1 608 64 64 LYS N N 125.685 0.40 1 stop_ save_