data_25541 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of MyUb (1080-1122) of human Myosin VI ; _BMRB_accession_number 25541 _BMRB_flat_file_name bmr25541.str _Entry_type original _Submission_date 2015-03-20 _Accession_date 2015-03-20 _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 He Fahu . . 2 Walters Kylie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 316 "13C chemical shifts" 232 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-25 update BMRB 'update entry citation' 2016-03-07 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25542 'MyUb (1080-1131) of human Myosin VI' 25543 'human Myosin VI isoform3 (998-1071)' 25544 'human Myosin VI isoform3 (1050-1131)' 25545 'MyUb (1080-1122) of human Myosin VI with K63-diUb' stop_ _Original_release_date 2016-03-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Myosin VI Contains a Compact Structural Motif that Binds to Ubiquitin Chains ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26971995 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Fahu . . 2 Wollscheid Hans-Peter . . 3 Nowicka Urszula . . 4 Biancospino Matteo . . 5 Valentini Eleonora . . 6 Ehlinger Aaron . . 7 Acconcia Filippo . . 8 Magistrati Elisa . . 9 Polo Simona . . 10 Walters Kylie J. . stop_ _Journal_abbreviation 'Cell Rep.' _Journal_volume 14 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2683 _Page_last 2694 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MyUb (1080-1122) of human Myosin VI' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 5213.026 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 51 _Mol_residue_sequence ; GPLGSPNSGTKKYDLSKWKY AELRDTINTSCDIELLAACR EEFHRRLKVYH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -7 GLY 2 -6 PRO 3 -5 LEU 4 -4 GLY 5 -3 SER 6 -2 PRO 7 -1 ASN 8 0 SER 9 1 GLY 10 2 THR 11 3 LYS 12 4 LYS 13 5 TYR 14 6 ASP 15 7 LEU 16 8 SER 17 9 LYS 18 10 TRP 19 11 LYS 20 12 TYR 21 13 ALA 22 14 GLU 23 15 LEU 24 16 ARG 25 17 ASP 26 18 THR 27 19 ILE 28 20 ASN 29 21 THR 30 22 SER 31 23 CYS 32 24 ASP 33 25 ILE 34 26 GLU 35 27 LEU 36 28 LEU 37 29 ALA 38 30 ALA 39 31 CYS 40 32 ARG 41 33 GLU 42 34 GLU 43 35 PHE 44 36 HIS 45 37 ARG 46 38 ARG 47 39 LEU 48 40 LYS 49 41 VAL 50 42 TYR 51 43 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 Uniprot Q9UM54 'Myosin VI' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . pGEX6p stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20mM sodium phosphate buffer (pH 6.5), 50 mM NaCl, 2mM DTT, 0.1% NaN3.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.3 mM '[U-13C; U-15N]' 'sodium phosphate buffer' 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' DTT 2 mM 'natural abundance' NaN3 0.1 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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_Kujira _Saveframe_category software _Name Kujira _Version . loop_ _Vendor _Address _Electronic_address 'Naohiro Kobayashi' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20mM sodium phosphate buffer (pH 6.5), 50 mM NaCl, 2mM DTT, 0.1% NaN3.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 283 . 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 '3D 1H-15N NOESY' '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 entity _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 -7 1 GLY HA2 H 3.924 0.030 2 2 -7 1 GLY HA3 H 3.924 0.030 2 3 -7 1 GLY CA C 43.298 0.300 1 4 -6 2 PRO HA H 4.392 0.030 1 5 -6 2 PRO HB2 H 2.235 0.030 2 6 -6 2 PRO HB3 H 1.869 0.030 2 7 -6 2 PRO HG2 H 1.953 0.030 2 8 -6 2 PRO HG3 H 1.953 0.030 2 9 -6 2 PRO HD2 H 3.515 0.030 2 10 -6 2 PRO HD3 H 3.515 0.030 2 11 -6 2 PRO C C 174.211 0.300 1 12 -6 2 PRO CA C 63.459 0.300 1 13 -6 2 PRO CB C 31.973 0.300 1 14 -6 2 PRO CG C 27.040 0.300 1 15 -6 2 PRO CD C 49.527 0.300 1 16 -5 3 LEU H H 8.595 0.030 1 17 -5 3 LEU HA H 4.292 0.030 1 18 -5 3 LEU HB2 H 1.631 0.030 2 19 -5 3 LEU HB3 H 1.549 0.030 2 20 -5 3 LEU HG H 1.622 0.030 1 21 -5 3 LEU HD1 H 0.845 0.030 2 22 -5 3 LEU HD2 H 0.889 0.030 2 23 -5 3 LEU C C 175.091 0.300 1 24 -5 3 LEU CA C 55.343 0.300 1 25 -5 3 LEU CB C 42.121 0.300 1 26 -5 3 LEU CG C 26.927 0.300 1 27 -5 3 LEU CD1 C 23.418 0.300 2 28 -5 3 LEU CD2 C 24.777 0.300 2 29 -5 3 LEU N N 122.658 0.300 1 30 -4 4 GLY H H 8.463 0.030 1 31 -4 4 GLY HA2 H 3.912 0.030 2 32 -4 4 GLY HA3 H 3.912 0.030 2 33 -4 4 GLY C C 170.952 0.300 1 34 -4 4 GLY CA C 44.907 0.300 1 35 -4 4 GLY N N 110.030 0.300 1 36 -3 5 SER H H 8.249 0.030 1 37 -3 5 SER HA H 4.728 0.030 1 38 -3 5 SER HB2 H 3.811 0.030 2 39 -3 5 SER HB3 H 3.811 0.030 2 40 -3 5 SER C C 170.110 0.300 1 41 -3 5 SER CA C 56.341 0.300 1 42 -3 5 SER CB C 63.261 0.300 1 43 -3 5 SER N N 116.875 0.300 1 44 -2 6 PRO HA H 4.421 0.030 1 45 -2 6 PRO HB2 H 2.262 0.030 2 46 -2 6 PRO HB3 H 1.893 0.030 2 47 -2 6 PRO HG2 H 1.963 0.030 2 48 -2 6 PRO HG3 H 1.963 0.030 2 49 -2 6 PRO HD2 H 3.770 0.030 2 50 -2 6 PRO HD3 H 3.670 0.030 2 51 -2 6 PRO C C 173.913 0.300 1 52 -2 6 PRO CA C 62.946 0.300 1 53 -2 6 PRO CB C 32.258 0.300 1 54 -2 6 PRO CG C 27.251 0.300 1 55 -2 6 PRO CD C 50.637 0.300 1 56 -1 7 ASN H H 8.581 0.030 1 57 -1 7 ASN HA H 4.672 0.030 1 58 -1 7 ASN HB2 H 2.805 0.030 2 59 -1 7 ASN HB3 H 2.725 0.030 2 60 -1 7 ASN HD21 H 7.679 0.030 2 61 -1 7 ASN HD22 H 6.968 0.030 2 62 -1 7 ASN C C 172.507 0.300 1 63 -1 7 ASN CA C 53.211 0.300 1 64 -1 7 ASN CB C 38.700 0.300 1 65 -1 7 ASN N N 118.641 0.300 1 66 -1 7 ASN ND2 N 113.620 0.300 1 67 0 8 SER H H 8.330 0.030 1 68 0 8 SER HA H 4.380 0.030 1 69 0 8 SER HB2 H 3.890 0.030 2 70 0 8 SER HB3 H 3.822 0.030 2 71 0 8 SER C C 172.210 0.300 1 72 0 8 SER CA C 58.659 0.300 1 73 0 8 SER CB C 63.734 0.300 1 74 0 8 SER N N 116.408 0.300 1 75 1 9 GLY H H 8.533 0.030 1 76 1 9 GLY HA2 H 3.971 0.030 2 77 1 9 GLY HA3 H 3.971 0.030 2 78 1 9 GLY C C 171.455 0.300 1 79 1 9 GLY CA C 45.232 0.300 1 80 1 9 GLY N N 110.919 0.300 1 81 2 10 THR H H 8.114 0.030 1 82 2 10 THR HA H 4.241 0.030 1 83 2 10 THR HB H 4.108 0.030 1 84 2 10 THR HG2 H 1.137 0.030 1 85 2 10 THR C C 171.741 0.300 1 86 2 10 THR CA C 62.002 0.300 1 87 2 10 THR CB C 69.796 0.300 1 88 2 10 THR CG2 C 21.604 0.300 1 89 2 10 THR N N 114.351 0.300 1 90 3 11 LYS H H 8.436 0.030 1 91 3 11 LYS HA H 4.164 0.030 1 92 3 11 LYS HB2 H 1.607 0.030 2 93 3 11 LYS HB3 H 1.607 0.030 2 94 3 11 LYS HG2 H 1.193 0.030 2 95 3 11 LYS HG3 H 1.284 0.030 2 96 3 11 LYS HD2 H 1.567 0.030 2 97 3 11 LYS HD3 H 1.567 0.030 2 98 3 11 LYS HE2 H 2.864 0.030 2 99 3 11 LYS HE3 H 2.864 0.030 2 100 3 11 LYS C C 172.964 0.300 1 101 3 11 LYS CA C 56.122 0.300 1 102 3 11 LYS CB C 32.819 0.300 1 103 3 11 LYS CG C 24.678 0.300 1 104 3 11 LYS CD C 28.959 0.300 1 105 3 11 LYS CE C 41.980 0.300 1 106 3 11 LYS N N 124.677 0.300 1 107 4 12 LYS H H 8.239 0.030 1 108 4 12 LYS HA H 4.093 0.030 1 109 4 12 LYS HB2 H 1.493 0.030 2 110 4 12 LYS HB3 H 1.512 0.030 2 111 4 12 LYS HG2 H 0.946 0.030 2 112 4 12 LYS HG3 H 1.141 0.030 2 113 4 12 LYS HD2 H 1.503 0.030 2 114 4 12 LYS HD3 H 1.503 0.030 2 115 4 12 LYS HE2 H 2.848 0.030 2 116 4 12 LYS HE3 H 2.848 0.030 2 117 4 12 LYS C C 173.147 0.300 1 118 4 12 LYS CA C 56.327 0.300 1 119 4 12 LYS CB C 33.223 0.300 1 120 4 12 LYS CG C 24.533 0.300 1 121 4 12 LYS CD C 29.007 0.300 1 122 4 12 LYS CE C 41.970 0.300 1 123 4 12 LYS N N 123.337 0.300 1 124 5 13 TYR H H 8.274 0.030 1 125 5 13 TYR HA H 4.401 0.030 1 126 5 13 TYR HB2 H 2.512 0.030 2 127 5 13 TYR HB3 H 2.523 0.030 2 128 5 13 TYR HD1 H 6.927 0.030 3 129 5 13 TYR HD2 H 6.927 0.030 3 130 5 13 TYR HE1 H 6.624 0.030 3 131 5 13 TYR HE2 H 6.624 0.030 3 132 5 13 TYR C C 172.016 0.300 1 133 5 13 TYR CA C 57.325 0.300 1 134 5 13 TYR CB C 39.864 0.300 1 135 5 13 TYR CD1 C 133.097 0.300 3 136 5 13 TYR CD2 C 133.097 0.300 3 137 5 13 TYR CE1 C 117.838 0.300 3 138 5 13 TYR CE2 C 117.838 0.300 3 139 5 13 TYR N N 119.233 0.300 1 140 6 14 ASP H H 8.603 0.030 1 141 6 14 ASP HA H 4.677 0.030 1 142 6 14 ASP HB2 H 2.503 0.030 2 143 6 14 ASP HB3 H 2.854 0.030 2 144 6 14 ASP C C 173.276 0.300 1 145 6 14 ASP CA C 52.719 0.300 1 146 6 14 ASP CB C 40.205 0.300 1 147 6 14 ASP N N 120.486 0.300 1 148 7 15 LEU H H 8.901 0.030 1 149 7 15 LEU HA H 3.765 0.030 1 150 7 15 LEU HB2 H 0.765 0.030 2 151 7 15 LEU HB3 H 1.014 0.030 2 152 7 15 LEU HG H 0.849 0.030 1 153 7 15 LEU HD1 H 0.143 0.030 2 154 7 15 LEU HD2 H -0.652 0.030 2 155 7 15 LEU C C 175.592 0.300 1 156 7 15 LEU CA C 53.255 0.300 1 157 7 15 LEU CB C 39.967 0.300 1 158 7 15 LEU CG C 26.156 0.300 1 159 7 15 LEU CD1 C 26.903 0.300 2 160 7 15 LEU CD2 C 20.451 0.300 2 161 7 15 LEU N N 126.405 0.300 1 162 8 16 SER H H 8.112 0.030 1 163 8 16 SER HA H 4.100 0.030 1 164 8 16 SER HB2 H 3.995 0.030 2 165 8 16 SER HB3 H 3.824 0.030 2 166 8 16 SER C C 173.247 0.300 1 167 8 16 SER CA C 61.720 0.300 1 168 8 16 SER CB C 62.797 0.300 1 169 8 16 SER N N 116.540 0.300 1 170 9 17 LYS H H 8.521 0.030 1 171 9 17 LYS HA H 4.501 0.030 1 172 9 17 LYS HB2 H 1.742 0.030 2 173 9 17 LYS HB3 H 2.088 0.030 2 174 9 17 LYS HG2 H 1.372 0.030 2 175 9 17 LYS HG3 H 1.484 0.030 2 176 9 17 LYS HD2 H 1.618 0.030 2 177 9 17 LYS HD3 H 1.618 0.030 2 178 9 17 LYS HE2 H 2.971 0.030 2 179 9 17 LYS HE3 H 2.971 0.030 2 180 9 17 LYS C C 175.079 0.300 1 181 9 17 LYS CA C 55.267 0.300 1 182 9 17 LYS CB C 31.977 0.300 1 183 9 17 LYS CG C 25.044 0.300 1 184 9 17 LYS CD C 28.605 0.300 1 185 9 17 LYS CE C 42.095 0.300 1 186 9 17 LYS N N 118.008 0.300 1 187 10 18 TRP H H 7.853 0.030 1 188 10 18 TRP HA H 4.578 0.030 1 189 10 18 TRP HB2 H 3.164 0.030 2 190 10 18 TRP HB3 H 3.196 0.030 2 191 10 18 TRP HD1 H 7.147 0.030 1 192 10 18 TRP HE1 H 10.203 0.030 1 193 10 18 TRP HE3 H 7.054 0.030 1 194 10 18 TRP HZ2 H 7.296 0.030 1 195 10 18 TRP HZ3 H 7.067 0.030 1 196 10 18 TRP HH2 H 7.004 0.030 1 197 10 18 TRP C C 174.862 0.300 1 198 10 18 TRP CA C 58.371 0.300 1 199 10 18 TRP CB C 28.544 0.300 1 200 10 18 TRP CD1 C 123.553 0.300 1 201 10 18 TRP CE3 C 119.354 0.300 1 202 10 18 TRP CZ2 C 114.910 0.300 1 203 10 18 TRP CZ3 C 121.873 0.300 1 204 10 18 TRP CH2 C 124.555 0.300 1 205 10 18 TRP N N 122.041 0.300 1 206 10 18 TRP NE1 N 128.949 0.300 1 207 11 19 LYS H H 9.544 0.030 1 208 11 19 LYS HA H 4.535 0.030 1 209 11 19 LYS HB2 H 2.273 0.030 2 210 11 19 LYS HB3 H 1.702 0.030 2 211 11 19 LYS HG2 H 1.582 0.030 2 212 11 19 LYS HG3 H 1.655 0.030 2 213 11 19 LYS HD2 H 1.661 0.030 2 214 11 19 LYS HD3 H 1.751 0.030 2 215 11 19 LYS HE2 H 3.001 0.030 2 216 11 19 LYS HE3 H 3.001 0.030 2 217 11 19 LYS C C 175.094 0.300 1 218 11 19 LYS CA C 55.427 0.300 1 219 11 19 LYS CB C 33.120 0.300 1 220 11 19 LYS CG C 25.561 0.300 1 221 11 19 LYS CD C 28.827 0.300 1 222 11 19 LYS CE C 42.103 0.300 1 223 11 19 LYS N N 123.185 0.300 1 224 12 20 TYR H H 9.266 0.030 1 225 12 20 TYR HA H 4.025 0.030 1 226 12 20 TYR HB2 H 3.049 0.030 2 227 12 20 TYR HB3 H 3.267 0.030 2 228 12 20 TYR HD1 H 7.086 0.030 3 229 12 20 TYR HD2 H 7.086 0.030 3 230 12 20 TYR HE1 H 6.720 0.030 3 231 12 20 TYR HE2 H 6.720 0.030 3 232 12 20 TYR C C 174.531 0.300 1 233 12 20 TYR CA C 63.149 0.300 1 234 12 20 TYR CB C 38.153 0.300 1 235 12 20 TYR CD1 C 133.016 0.300 3 236 12 20 TYR CD2 C 133.016 0.300 3 237 12 20 TYR CE1 C 118.382 0.300 3 238 12 20 TYR CE2 C 118.382 0.300 3 239 12 20 TYR N N 124.291 0.300 1 240 13 21 ALA H H 8.986 0.030 1 241 13 21 ALA HA H 3.873 0.030 1 242 13 21 ALA HB H 1.433 0.030 1 243 13 21 ALA C C 176.314 0.300 1 244 13 21 ALA CA C 55.335 0.300 1 245 13 21 ALA CB C 18.703 0.300 1 246 13 21 ALA N N 117.781 0.300 1 247 14 22 GLU H H 6.854 0.030 1 248 14 22 GLU HA H 4.119 0.030 1 249 14 22 GLU HB2 H 2.257 0.030 2 250 14 22 GLU HB3 H 1.701 0.030 2 251 14 22 GLU HG2 H 1.988 0.030 2 252 14 22 GLU HG3 H 2.084 0.030 2 253 14 22 GLU C C 177.380 0.300 1 254 14 22 GLU CA C 58.479 0.300 1 255 14 22 GLU CB C 29.870 0.300 1 256 14 22 GLU CG C 36.787 0.300 1 257 14 22 GLU N N 115.218 0.300 1 258 15 23 LEU H H 7.909 0.030 1 259 15 23 LEU HA H 4.156 0.030 1 260 15 23 LEU HB2 H 1.152 0.030 2 261 15 23 LEU HB3 H 2.040 0.030 2 262 15 23 LEU HG H 1.843 0.030 1 263 15 23 LEU HD1 H 0.809 0.030 2 264 15 23 LEU HD2 H 0.673 0.030 2 265 15 23 LEU C C 174.830 0.300 1 266 15 23 LEU CA C 58.522 0.300 1 267 15 23 LEU CB C 43.119 0.300 1 268 15 23 LEU CG C 26.848 0.300 1 269 15 23 LEU CD1 C 24.701 0.300 2 270 15 23 LEU CD2 C 25.374 0.300 2 271 15 23 LEU N N 122.132 0.300 1 272 16 24 ARG H H 8.250 0.030 1 273 16 24 ARG HA H 3.637 0.030 1 274 16 24 ARG HB2 H 1.549 0.030 2 275 16 24 ARG HB3 H 1.807 0.030 2 276 16 24 ARG HG2 H 1.351 0.030 2 277 16 24 ARG HG3 H 1.682 0.030 2 278 16 24 ARG HD2 H 3.082 0.030 2 279 16 24 ARG HD3 H 3.166 0.030 2 280 16 24 ARG HE H 7.055 0.030 1 281 16 24 ARG C C 175.240 0.300 1 282 16 24 ARG CA C 58.976 0.300 1 283 16 24 ARG CB C 29.862 0.300 1 284 16 24 ARG CG C 26.243 0.300 1 285 16 24 ARG CD C 43.113 0.300 1 286 16 24 ARG N N 118.051 0.300 1 287 16 24 ARG NE N 83.962 0.300 1 288 17 25 ASP H H 8.507 0.030 1 289 17 25 ASP HA H 4.385 0.030 1 290 17 25 ASP HB2 H 2.663 0.030 2 291 17 25 ASP HB3 H 2.699 0.030 2 292 17 25 ASP C C 176.554 0.300 1 293 17 25 ASP CA C 57.356 0.300 1 294 17 25 ASP CB C 40.042 0.300 1 295 17 25 ASP N N 118.179 0.300 1 296 18 26 THR H H 7.918 0.030 1 297 18 26 THR HA H 3.891 0.030 1 298 18 26 THR HB H 4.561 0.030 1 299 18 26 THR HG2 H 1.259 0.030 1 300 18 26 THR C C 173.365 0.300 1 301 18 26 THR CA C 67.787 0.300 1 302 18 26 THR CB C 68.120 0.300 1 303 18 26 THR CG2 C 22.847 0.300 1 304 18 26 THR N N 118.299 0.300 1 305 19 27 ILE H H 8.159 0.030 1 306 19 27 ILE HA H 3.625 0.030 1 307 19 27 ILE HB H 1.804 0.030 1 308 19 27 ILE HG12 H 1.668 0.030 2 309 19 27 ILE HG13 H 0.881 0.030 2 310 19 27 ILE HG2 H 0.790 0.030 1 311 19 27 ILE HD1 H 0.521 0.030 1 312 19 27 ILE C C 174.485 0.300 1 313 19 27 ILE CA C 64.711 0.300 1 314 19 27 ILE CB C 37.527 0.300 1 315 19 27 ILE CG1 C 30.457 0.300 1 316 19 27 ILE CG2 C 17.202 0.300 1 317 19 27 ILE CD1 C 13.421 0.300 1 318 19 27 ILE N N 122.576 0.300 1 319 20 28 ASN H H 7.713 0.030 1 320 20 28 ASN HA H 4.615 0.030 1 321 20 28 ASN HB2 H 2.882 0.030 2 322 20 28 ASN HB3 H 2.900 0.030 2 323 20 28 ASN HD21 H 7.753 0.030 2 324 20 28 ASN HD22 H 6.813 0.030 2 325 20 28 ASN C C 173.902 0.300 1 326 20 28 ASN CA C 54.460 0.300 1 327 20 28 ASN CB C 39.230 0.300 1 328 20 28 ASN N N 115.118 0.300 1 329 20 28 ASN ND2 N 111.824 0.300 1 330 21 29 THR H H 7.587 0.030 1 331 21 29 THR HA H 4.600 0.030 1 332 21 29 THR HB H 4.143 0.030 1 333 21 29 THR HG2 H 1.182 0.030 1 334 21 29 THR C C 172.290 0.300 1 335 21 29 THR CA C 62.595 0.300 1 336 21 29 THR CB C 72.291 0.300 1 337 21 29 THR CG2 C 21.354 0.300 1 338 21 29 THR N N 107.730 0.300 1 339 22 30 SER H H 8.698 0.030 1 340 22 30 SER HA H 4.296 0.030 1 341 22 30 SER HB2 H 3.608 0.030 2 342 22 30 SER HB3 H 4.139 0.030 2 343 22 30 SER C C 172.473 0.300 1 344 22 30 SER CA C 59.618 0.300 1 345 22 30 SER CB C 64.402 0.300 1 346 22 30 SER N N 117.784 0.300 1 347 23 31 CYS H H 8.713 0.030 1 348 23 31 CYS HA H 4.787 0.030 1 349 23 31 CYS HB2 H 2.931 0.030 2 350 23 31 CYS HB3 H 3.006 0.030 2 351 23 31 CYS C C 170.861 0.300 1 352 23 31 CYS CA C 57.372 0.300 1 353 23 31 CYS CB C 28.364 0.300 1 354 23 31 CYS N N 121.196 0.300 1 355 24 32 ASP H H 8.542 0.030 1 356 24 32 ASP HA H 4.613 0.030 1 357 24 32 ASP HB2 H 2.457 0.030 2 358 24 32 ASP HB3 H 2.988 0.030 2 359 24 32 ASP C C 172.541 0.300 1 360 24 32 ASP CA C 53.185 0.300 1 361 24 32 ASP CB C 41.137 0.300 1 362 24 32 ASP N N 124.610 0.300 1 363 25 33 ILE H H 8.459 0.030 1 364 25 33 ILE HA H 3.686 0.030 1 365 25 33 ILE HB H 1.925 0.030 1 366 25 33 ILE HG12 H 1.575 0.030 2 367 25 33 ILE HG13 H 1.343 0.030 2 368 25 33 ILE HG2 H 0.952 0.030 1 369 25 33 ILE HD1 H 0.869 0.030 1 370 25 33 ILE C C 175.743 0.300 1 371 25 33 ILE CA C 64.710 0.300 1 372 25 33 ILE CB C 37.815 0.300 1 373 25 33 ILE CG1 C 27.722 0.300 1 374 25 33 ILE CG2 C 17.511 0.300 1 375 25 33 ILE CD1 C 12.739 0.300 1 376 25 33 ILE N N 125.134 0.300 1 377 26 34 GLU H H 8.177 0.030 1 378 26 34 GLU HA H 4.131 0.030 1 379 26 34 GLU HB2 H 2.151 0.030 2 380 26 34 GLU HB3 H 2.237 0.030 2 381 26 34 GLU HG2 H 2.288 0.030 2 382 26 34 GLU HG3 H 2.394 0.030 2 383 26 34 GLU C C 176.406 0.300 1 384 26 34 GLU CA C 59.333 0.300 1 385 26 34 GLU CB C 29.675 0.300 1 386 26 34 GLU CG C 37.220 0.300 1 387 26 34 GLU N N 121.097 0.300 1 388 27 35 LEU H H 7.831 0.030 1 389 27 35 LEU HA H 3.611 0.030 1 390 27 35 LEU HB2 H 1.196 0.030 2 391 27 35 LEU HB3 H 1.748 0.030 2 392 27 35 LEU HG H 1.200 0.030 1 393 27 35 LEU HD1 H 0.933 0.030 2 394 27 35 LEU HD2 H 0.358 0.030 2 395 27 35 LEU C C 176.399 0.300 1 396 27 35 LEU CA C 57.068 0.300 1 397 27 35 LEU CB C 40.910 0.300 1 398 27 35 LEU CG C 27.127 0.300 1 399 27 35 LEU CD1 C 26.118 0.300 2 400 27 35 LEU CD2 C 21.843 0.300 2 401 27 35 LEU N N 124.890 0.300 1 402 28 36 LEU H H 8.843 0.030 1 403 28 36 LEU HA H 3.659 0.030 1 404 28 36 LEU HB2 H 1.307 0.030 2 405 28 36 LEU HB3 H 1.803 0.030 2 406 28 36 LEU HG H 1.568 0.030 1 407 28 36 LEU HD1 H 0.770 0.030 2 408 28 36 LEU HD2 H 0.902 0.030 2 409 28 36 LEU C C 176.280 0.300 1 410 28 36 LEU CA C 58.615 0.300 1 411 28 36 LEU CB C 42.469 0.300 1 412 28 36 LEU CG C 26.960 0.300 1 413 28 36 LEU CD1 C 24.842 0.300 2 414 28 36 LEU CD2 C 25.166 0.300 2 415 28 36 LEU N N 120.493 0.300 1 416 29 37 ALA H H 7.610 0.030 1 417 29 37 ALA HA H 3.997 0.030 1 418 29 37 ALA HB H 1.461 0.030 1 419 29 37 ALA C C 177.606 0.300 1 420 29 37 ALA CA C 55.169 0.300 1 421 29 37 ALA CB C 17.620 0.300 1 422 29 37 ALA N N 119.956 0.300 1 423 30 38 ALA H H 7.665 0.030 1 424 30 38 ALA HA H 4.103 0.030 1 425 30 38 ALA HB H 1.303 0.030 1 426 30 38 ALA C C 178.452 0.300 1 427 30 38 ALA CA C 54.855 0.300 1 428 30 38 ALA CB C 18.060 0.300 1 429 30 38 ALA N N 121.594 0.300 1 430 31 39 CYS H H 8.766 0.030 1 431 31 39 CYS HA H 3.731 0.030 1 432 31 39 CYS HB2 H 2.295 0.030 2 433 31 39 CYS HB3 H 3.073 0.030 2 434 31 39 CYS C C 173.860 0.300 1 435 31 39 CYS CA C 63.823 0.300 1 436 31 39 CYS CB C 27.225 0.300 1 437 31 39 CYS N N 119.263 0.300 1 438 32 40 ARG H H 8.327 0.030 1 439 32 40 ARG HA H 3.898 0.030 1 440 32 40 ARG HB2 H 1.816 0.030 2 441 32 40 ARG HB3 H 1.869 0.030 2 442 32 40 ARG HG2 H 1.470 0.030 2 443 32 40 ARG HG3 H 1.816 0.030 2 444 32 40 ARG HD2 H 3.111 0.030 2 445 32 40 ARG HD3 H 3.152 0.030 2 446 32 40 ARG HE H 7.270 0.030 1 447 32 40 ARG C C 176.108 0.300 1 448 32 40 ARG CA C 60.482 0.300 1 449 32 40 ARG CB C 29.864 0.300 1 450 32 40 ARG CG C 28.865 0.300 1 451 32 40 ARG CD C 43.203 0.300 1 452 32 40 ARG N N 119.658 0.300 1 453 32 40 ARG NE N 84.555 0.300 1 454 33 41 GLU H H 7.929 0.030 1 455 33 41 GLU HA H 4.099 0.030 1 456 33 41 GLU HB2 H 2.060 0.030 2 457 33 41 GLU HB3 H 2.098 0.030 2 458 33 41 GLU HG2 H 2.274 0.030 2 459 33 41 GLU HG3 H 2.371 0.030 2 460 33 41 GLU C C 171.786 0.300 1 461 33 41 GLU CA C 59.213 0.300 1 462 33 41 GLU CB C 29.277 0.300 1 463 33 41 GLU CG C 36.004 0.300 1 464 33 41 GLU N N 119.358 0.300 1 465 34 42 GLU H H 7.945 0.030 1 466 34 42 GLU HA H 4.223 0.030 1 467 34 42 GLU HB2 H 1.738 0.030 2 468 34 42 GLU HB3 H 1.945 0.030 2 469 34 42 GLU HG2 H 1.874 0.030 2 470 34 42 GLU HG3 H 2.179 0.030 2 471 34 42 GLU C C 173.408 0.300 1 472 34 42 GLU CA C 58.319 0.300 1 473 34 42 GLU CB C 28.215 0.300 1 474 34 42 GLU CG C 34.531 0.300 1 475 34 42 GLU N N 121.281 0.300 1 476 35 43 PHE H H 8.624 0.030 1 477 35 43 PHE HA H 4.077 0.030 1 478 35 43 PHE HB2 H 3.055 0.030 2 479 35 43 PHE HB3 H 3.099 0.030 2 480 35 43 PHE HD1 H 6.999 0.030 3 481 35 43 PHE HD2 H 6.999 0.030 3 482 35 43 PHE HE1 H 6.994 0.030 3 483 35 43 PHE HE2 H 6.994 0.030 3 484 35 43 PHE C C 175.299 0.300 1 485 35 43 PHE CA C 61.549 0.300 1 486 35 43 PHE CB C 39.134 0.300 1 487 35 43 PHE CD1 C 131.067 0.300 3 488 35 43 PHE CD2 C 131.067 0.300 3 489 35 43 PHE CE1 C 129.766 0.300 3 490 35 43 PHE CE2 C 129.766 0.300 3 491 35 43 PHE N N 119.271 0.300 1 492 36 44 HIS H H 7.976 0.030 1 493 36 44 HIS HA H 4.266 0.030 1 494 36 44 HIS HB2 H 3.230 0.030 2 495 36 44 HIS HB3 H 3.253 0.030 2 496 36 44 HIS HD2 H 7.066 0.030 1 497 36 44 HIS HE1 H 7.951 0.030 1 498 36 44 HIS C C 174.771 0.300 1 499 36 44 HIS CA C 59.343 0.300 1 500 36 44 HIS CB C 29.488 0.300 1 501 36 44 HIS CD2 C 120.404 0.300 1 502 36 44 HIS CE1 C 137.709 0.300 1 503 36 44 HIS N N 116.374 0.300 1 504 37 45 ARG H H 8.166 0.030 1 505 37 45 ARG HA H 3.946 0.030 1 506 37 45 ARG HB2 H 1.954 0.030 2 507 37 45 ARG HB3 H 1.996 0.030 2 508 37 45 ARG HG2 H 1.561 0.030 2 509 37 45 ARG HG3 H 1.710 0.030 2 510 37 45 ARG HD2 H 3.101 0.030 2 511 37 45 ARG HD3 H 3.261 0.030 2 512 37 45 ARG HE H 7.765 0.030 1 513 37 45 ARG C C 176.310 0.300 1 514 37 45 ARG CA C 59.206 0.300 1 515 37 45 ARG CB C 30.388 0.300 1 516 37 45 ARG CG C 27.668 0.300 1 517 37 45 ARG CD C 43.056 0.300 1 518 37 45 ARG N N 120.170 0.300 1 519 37 45 ARG NE N 83.189 0.300 1 520 38 46 ARG H H 7.764 0.030 1 521 38 46 ARG HA H 4.065 0.030 1 522 38 46 ARG HB2 H 1.840 0.030 2 523 38 46 ARG HB3 H 1.985 0.030 2 524 38 46 ARG HG2 H 1.685 0.030 2 525 38 46 ARG HG3 H 1.924 0.030 2 526 38 46 ARG HD2 H 2.751 0.030 2 527 38 46 ARG HD3 H 3.235 0.030 2 528 38 46 ARG HE H 8.813 0.030 1 529 38 46 ARG C C 176.046 0.300 1 530 38 46 ARG CA C 57.691 0.300 1 531 38 46 ARG CB C 30.248 0.300 1 532 38 46 ARG CG C 27.445 0.300 1 533 38 46 ARG CD C 43.252 0.300 1 534 38 46 ARG N N 116.229 0.300 1 535 38 46 ARG NE N 86.236 0.300 1 536 39 47 LEU H H 7.557 0.030 1 537 39 47 LEU HA H 4.135 0.030 1 538 39 47 LEU HB2 H 1.483 0.030 2 539 39 47 LEU HB3 H 1.676 0.030 2 540 39 47 LEU HG H 1.613 0.030 1 541 39 47 LEU HD1 H 0.746 0.030 2 542 39 47 LEU HD2 H 0.750 0.030 2 543 39 47 LEU CA C 55.957 0.300 1 544 39 47 LEU CB C 42.024 0.300 1 545 39 47 LEU CG C 26.531 0.300 1 546 39 47 LEU CD1 C 25.067 0.300 2 547 39 47 LEU CD2 C 23.124 0.300 2 548 39 47 LEU N N 119.010 0.300 1 549 40 48 LYS H H 7.662 0.030 1 550 40 48 LYS HA H 4.075 0.030 1 551 40 48 LYS HB2 H 1.710 0.030 2 552 40 48 LYS HB3 H 1.710 0.030 2 553 40 48 LYS HG2 H 1.227 0.030 2 554 40 48 LYS HG3 H 1.323 0.030 2 555 40 48 LYS HD2 H 1.569 0.030 2 556 40 48 LYS HD3 H 1.569 0.030 2 557 40 48 LYS HE2 H 2.853 0.030 2 558 40 48 LYS HE3 H 2.853 0.030 2 559 40 48 LYS C C 176.354 0.300 1 560 40 48 LYS CA C 56.655 0.300 1 561 40 48 LYS CB C 32.410 0.300 1 562 40 48 LYS CG C 24.670 0.300 1 563 40 48 LYS CD C 28.950 0.300 1 564 40 48 LYS CE C 41.957 0.300 1 565 40 48 LYS N N 119.277 0.300 1 566 41 49 VAL H H 7.688 0.030 1 567 41 49 VAL HA H 3.972 0.030 1 568 41 49 VAL HB H 1.886 0.030 1 569 41 49 VAL HG1 H 0.795 0.030 2 570 41 49 VAL HG2 H 0.693 0.030 2 571 41 49 VAL C C 174.195 0.300 1 572 41 49 VAL CA C 62.214 0.300 1 573 41 49 VAL CB C 32.747 0.300 1 574 41 49 VAL CG1 C 20.430 0.300 2 575 41 49 VAL CG2 C 20.972 0.300 2 576 41 49 VAL N N 119.095 0.300 1 577 42 50 TYR H H 8.164 0.030 1 578 42 50 TYR HA H 4.482 0.030 1 579 42 50 TYR HB2 H 2.978 0.030 2 580 42 50 TYR HB3 H 2.814 0.030 2 581 42 50 TYR HD1 H 7.039 0.030 3 582 42 50 TYR HD2 H 7.039 0.030 3 583 42 50 TYR HE1 H 6.719 0.030 3 584 42 50 TYR HE2 H 6.719 0.030 3 585 42 50 TYR CA C 57.855 0.300 1 586 42 50 TYR CB C 38.721 0.300 1 587 42 50 TYR CD1 C 133.067 0.300 3 588 42 50 TYR CD2 C 133.067 0.300 3 589 42 50 TYR CE1 C 118.015 0.300 3 590 42 50 TYR CE2 C 118.015 0.300 3 591 42 50 TYR N N 123.606 0.300 1 592 43 51 HIS H H 7.761 0.030 1 593 43 51 HIS HA H 4.327 0.030 1 594 43 51 HIS HB2 H 2.993 0.030 2 595 43 51 HIS HB3 H 3.142 0.030 2 596 43 51 HIS HD2 H 7.059 0.030 1 597 43 51 HIS HE1 H 8.273 0.030 1 598 43 51 HIS C C 174.214 0.300 1 599 43 51 HIS CA C 57.010 0.300 1 600 43 51 HIS CB C 30.428 0.300 1 601 43 51 HIS CD2 C 119.563 0.300 1 602 43 51 HIS CE1 C 136.489 0.300 1 603 43 51 HIS N N 125.118 0.300 1 stop_ save_