data_11157 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the BTK motif of human Cytoplasmic tyrosine-protein kinase BMX ; _BMRB_accession_number 11157 _BMRB_flat_file_name bmr11157.str _Entry_type original _Submission_date 2010-04-15 _Accession_date 2010-04-15 _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 Abe H. . . 2 Tochio N. . . 3 Tomizawa T. . . 4 Koshiba S. . . 5 Yoneyama M. . . 6 Inoue M. . . 7 Kigawa T. . . 8 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 232 "13C chemical shifts" 176 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-05 original author . stop_ _Original_release_date 2011-05-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the BTK motif of human Cytoplasmic tyrosine-protein kinase BMX ; _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 Abe H. . . 2 Tochio N. . . 3 Tomizawa T. . . 4 Koshiba S. . . 5 Yoneyama M. . . 6 Inoue M. . . 7 Kigawa T. . . 8 Yokoyama S. . . stop_ _Journal_abbreviation . _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 'Cytoplasmic tyrosine-protein kinase BMX' _Enzyme_commission_number E.C.2.7.10.2 loop_ _Mol_system_component_name _Mol_label BTK $entity_1 'ZINC ION' $ZN 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BTK _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; GSSGSSGNPHLLVKYHSGFF VDGKFLCCQQSCKAAPGCTL WEAYSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ASN 9 PRO 10 HIS 11 LEU 12 LEU 13 VAL 14 LYS 15 TYR 16 HIS 17 SER 18 GLY 19 PHE 20 PHE 21 VAL 22 ASP 23 GLY 24 LYS 25 PHE 26 LEU 27 CYS 28 CYS 29 GLN 30 GLN 31 SER 32 CYS 33 LYS 34 ALA 35 ALA 36 PRO 37 GLY 38 CYS 39 THR 40 LEU 41 TRP 42 GLU 43 ALA 44 TYR 45 SER 46 GLY 47 PRO 48 SER 49 SER 50 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 2YS2 "Solution Structure Of The Btk Motif Of Human Cytoplasmic Tyrosine-Protein Kinase Bmx" 100.00 50 100.00 100.00 1.14e-26 DBJ BAG36341 "unnamed protein product [Homo sapiens]" 78.00 675 97.44 100.00 2.08e-20 GB AAC08966 "Etk/Bmx cytosolic tyrosine kinase [Homo sapiens]" 78.00 697 97.44 100.00 1.66e-20 REF XP_002831455 "PREDICTED: cytoplasmic tyrosine-protein kinase BMX isoform X1 [Pongo abelii]" 78.00 679 97.44 100.00 2.05e-20 REF XP_003261130 "PREDICTED: cytoplasmic tyrosine-protein kinase BMX isoform X2 [Nomascus leucogenys]" 78.00 679 97.44 100.00 1.81e-20 REF XP_003805761 "PREDICTED: cytoplasmic tyrosine-protein kinase BMX isoform X1 [Pan paniscus]" 78.00 679 97.44 100.00 2.07e-20 REF XP_012356387 "PREDICTED: cytoplasmic tyrosine-protein kinase BMX isoform X1 [Nomascus leucogenys]" 78.00 680 97.44 100.00 1.81e-20 REF XP_012640214 "PREDICTED: cytoplasmic tyrosine-protein kinase BMX isoform X1 [Microcebus murinus]" 76.00 662 97.37 100.00 4.55e-20 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 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_1 'cell free synthesis' . Escherichia coli . P050905-12 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.29mM sample {U-15N,13C;} 20mM {d-Tris-HCl;} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O 50 uM ZnCl2 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.29 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' ZnCl2 50 uM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20030801 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9820 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' 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_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 296 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRVIEW $Kujira $CYANA stop_ loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name BTK _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 8 8 ASN HD21 H 7.062 0.030 2 2 8 8 ASN HD22 H 7.564 0.030 2 3 8 8 ASN ND2 N 113.043 0.300 1 4 9 9 PRO HA H 4.364 0.030 1 5 9 9 PRO HB2 H 1.794 0.030 2 6 9 9 PRO HB3 H 2.221 0.030 2 7 9 9 PRO HD2 H 3.739 0.030 1 8 9 9 PRO HD3 H 3.739 0.030 1 9 9 9 PRO HG2 H 1.976 0.030 2 10 9 9 PRO HG3 H 1.769 0.030 2 11 9 9 PRO C C 179.202 0.300 1 12 9 9 PRO CA C 66.041 0.300 1 13 9 9 PRO CB C 34.255 0.300 1 14 9 9 PRO CD C 53.035 0.300 1 15 9 9 PRO CG C 29.224 0.300 1 16 10 10 HIS H H 8.273 0.030 1 17 10 10 HIS HA H 4.577 0.030 1 18 10 10 HIS HB2 H 3.114 0.030 2 19 10 10 HIS HB3 H 3.030 0.030 2 20 10 10 HIS HD2 H 6.999 0.030 1 21 10 10 HIS HE1 H 7.873 0.030 1 22 10 10 HIS C C 177.480 0.300 1 23 10 10 HIS CA C 58.606 0.300 1 24 10 10 HIS CB C 32.438 0.300 1 25 10 10 HIS CD2 C 122.149 0.300 1 26 10 10 HIS CE1 C 140.660 0.300 1 27 10 10 HIS N N 118.829 0.300 1 28 11 11 LEU H H 7.826 0.030 1 29 11 11 LEU HA H 4.280 0.030 1 30 11 11 LEU HB2 H 1.595 0.030 1 31 11 11 LEU HB3 H 1.595 0.030 1 32 11 11 LEU HD1 H 0.909 0.030 1 33 11 11 LEU HD2 H 0.833 0.030 1 34 11 11 LEU HG H 1.425 0.030 1 35 11 11 LEU C C 178.813 0.300 1 36 11 11 LEU CA C 57.258 0.300 1 37 11 11 LEU CB C 44.630 0.300 1 38 11 11 LEU CD1 C 27.203 0.300 2 39 11 11 LEU CD2 C 25.732 0.300 2 40 11 11 LEU CG C 29.120 0.300 1 41 11 11 LEU N N 122.156 0.300 1 42 12 12 LEU H H 8.057 0.030 1 43 12 12 LEU HA H 4.463 0.030 1 44 12 12 LEU HB2 H 1.653 0.030 2 45 12 12 LEU HB3 H 1.497 0.030 2 46 12 12 LEU HD1 H 0.914 0.030 1 47 12 12 LEU HD2 H 0.849 0.030 1 48 12 12 LEU HG H 1.598 0.030 1 49 12 12 LEU C C 178.860 0.300 1 50 12 12 LEU CA C 57.090 0.300 1 51 12 12 LEU CB C 44.602 0.300 1 52 12 12 LEU CD1 C 27.369 0.300 2 53 12 12 LEU CD2 C 25.732 0.300 2 54 12 12 LEU CG C 29.318 0.300 1 55 12 12 LEU N N 122.890 0.300 1 56 13 13 VAL H H 8.347 0.030 1 57 13 13 VAL HA H 4.156 0.030 1 58 13 13 VAL HB H 2.142 0.030 1 59 13 13 VAL HG1 H 0.951 0.030 1 60 13 13 VAL HG2 H 0.908 0.030 1 61 13 13 VAL C C 177.473 0.300 1 62 13 13 VAL CA C 64.993 0.300 1 63 13 13 VAL CB C 35.466 0.300 1 64 13 13 VAL CG1 C 23.270 0.300 2 65 13 13 VAL CG2 C 23.611 0.300 2 66 13 13 VAL N N 122.993 0.300 1 67 14 14 LYS H H 8.303 0.030 1 68 14 14 LYS HA H 5.220 0.030 1 69 14 14 LYS HB2 H 1.453 0.030 2 70 14 14 LYS HB3 H 1.287 0.030 2 71 14 14 LYS HD2 H 1.483 0.030 1 72 14 14 LYS HD3 H 1.483 0.030 1 73 14 14 LYS HE2 H 2.789 0.030 1 74 14 14 LYS HE3 H 2.789 0.030 1 75 14 14 LYS HG2 H 1.082 0.030 2 76 14 14 LYS HG3 H 1.413 0.030 2 77 14 14 LYS C C 178.058 0.300 1 78 14 14 LYS CA C 57.322 0.300 1 79 14 14 LYS CB C 37.556 0.300 1 80 14 14 LYS CD C 31.461 0.300 1 81 14 14 LYS CE C 44.205 0.300 1 82 14 14 LYS CG C 27.944 0.300 1 83 14 14 LYS N N 123.641 0.300 1 84 15 15 TYR H H 9.378 0.030 1 85 15 15 TYR HA H 4.901 0.030 1 86 15 15 TYR HB2 H 3.005 0.030 2 87 15 15 TYR HB3 H 2.890 0.030 2 88 15 15 TYR HD1 H 6.849 0.030 1 89 15 15 TYR HD2 H 6.849 0.030 1 90 15 15 TYR HE1 H 6.522 0.030 1 91 15 15 TYR HE2 H 6.522 0.030 1 92 15 15 TYR C C 175.689 0.300 1 93 15 15 TYR CA C 57.470 0.300 1 94 15 15 TYR CB C 43.310 0.300 1 95 15 15 TYR CD1 C 136.097 0.300 1 96 15 15 TYR CD2 C 136.097 0.300 1 97 15 15 TYR CE1 C 119.495 0.300 1 98 15 15 TYR CE2 C 119.495 0.300 1 99 15 15 TYR N N 120.604 0.300 1 100 16 16 HIS H H 9.003 0.030 1 101 16 16 HIS HA H 5.018 0.030 1 102 16 16 HIS HB2 H 2.754 0.030 2 103 16 16 HIS HB3 H 3.258 0.030 2 104 16 16 HIS HD2 H 6.686 0.030 1 105 16 16 HIS HE1 H 7.219 0.030 1 106 16 16 HIS C C 176.692 0.300 1 107 16 16 HIS CA C 58.411 0.300 1 108 16 16 HIS CB C 33.087 0.300 1 109 16 16 HIS CD2 C 122.589 0.300 1 110 16 16 HIS CE1 C 142.246 0.300 1 111 16 16 HIS N N 120.124 0.300 1 112 17 17 SER H H 6.739 0.030 1 113 17 17 SER HA H 4.310 0.030 1 114 17 17 SER HB2 H 3.524 0.030 2 115 17 17 SER HB3 H 4.134 0.030 2 116 17 17 SER C C 176.273 0.300 1 117 17 17 SER CA C 60.511 0.300 1 118 17 17 SER CB C 65.584 0.300 1 119 17 17 SER N N 117.621 0.300 1 120 18 18 GLY H H 8.624 0.030 1 121 18 18 GLY HA2 H 3.448 0.030 2 122 18 18 GLY HA3 H 4.618 0.030 2 123 18 18 GLY C C 174.456 0.300 1 124 18 18 GLY CA C 45.423 0.300 1 125 18 18 GLY N N 111.273 0.300 1 126 19 19 PHE H H 7.995 0.030 1 127 19 19 PHE HA H 4.964 0.030 1 128 19 19 PHE HB2 H 2.823 0.030 2 129 19 19 PHE HB3 H 3.298 0.030 2 130 19 19 PHE HD1 H 7.410 0.030 1 131 19 19 PHE HD2 H 7.410 0.030 1 132 19 19 PHE HE1 H 7.466 0.030 1 133 19 19 PHE HE2 H 7.466 0.030 1 134 19 19 PHE HZ H 7.399 0.030 1 135 19 19 PHE C C 176.361 0.300 1 136 19 19 PHE CA C 58.841 0.300 1 137 19 19 PHE CB C 43.013 0.300 1 138 19 19 PHE CD1 C 133.558 0.300 1 139 19 19 PHE CD2 C 133.558 0.300 1 140 19 19 PHE CE1 C 133.828 0.300 1 141 19 19 PHE CE2 C 133.828 0.300 1 142 19 19 PHE CZ C 132.280 0.300 1 143 19 19 PHE N N 117.101 0.300 1 144 20 20 PHE H H 8.848 0.030 1 145 20 20 PHE HA H 4.377 0.030 1 146 20 20 PHE HB2 H 2.042 0.030 2 147 20 20 PHE HB3 H 2.900 0.030 2 148 20 20 PHE HD1 H 5.818 0.030 1 149 20 20 PHE HD2 H 5.818 0.030 1 150 20 20 PHE HE1 H 6.786 0.030 1 151 20 20 PHE HE2 H 6.786 0.030 1 152 20 20 PHE C C 177.123 0.300 1 153 20 20 PHE CA C 60.186 0.300 1 154 20 20 PHE CB C 41.366 0.300 1 155 20 20 PHE CD1 C 133.815 0.300 1 156 20 20 PHE CD2 C 133.815 0.300 1 157 20 20 PHE CE1 C 132.563 0.300 1 158 20 20 PHE CE2 C 132.563 0.300 1 159 20 20 PHE N N 123.995 0.300 1 160 21 21 VAL H H 8.386 0.030 1 161 21 21 VAL HA H 4.165 0.030 1 162 21 21 VAL HB H 1.799 0.030 1 163 21 21 VAL HG1 H 0.896 0.030 1 164 21 21 VAL HG2 H 0.937 0.030 1 165 21 21 VAL C C 176.529 0.300 1 166 21 21 VAL CA C 63.573 0.300 1 167 21 21 VAL CB C 37.973 0.300 1 168 21 21 VAL CG1 C 23.041 0.300 2 169 21 21 VAL CG2 C 23.778 0.300 2 170 21 21 VAL N N 129.925 0.300 1 171 22 22 ASP H H 9.038 0.030 1 172 22 22 ASP HA H 4.145 0.030 1 173 22 22 ASP HB2 H 2.491 0.030 2 174 22 22 ASP HB3 H 2.850 0.030 2 175 22 22 ASP C C 178.519 0.300 1 176 22 22 ASP CA C 57.380 0.300 1 177 22 22 ASP CB C 41.707 0.300 1 178 22 22 ASP N N 126.341 0.300 1 179 23 23 GLY H H 7.816 0.030 1 180 23 23 GLY HA2 H 3.308 0.030 2 181 23 23 GLY HA3 H 3.899 0.030 2 182 23 23 GLY C C 175.387 0.300 1 183 23 23 GLY CA C 48.120 0.300 1 184 23 23 GLY N N 101.751 0.300 1 185 24 24 LYS H H 6.669 0.030 1 186 24 24 LYS HA H 4.464 0.030 1 187 24 24 LYS HB2 H 1.185 0.030 2 188 24 24 LYS HB3 H 1.408 0.030 2 189 24 24 LYS HD2 H 1.483 0.030 1 190 24 24 LYS HD3 H 1.483 0.030 1 191 24 24 LYS HE2 H 2.918 0.030 1 192 24 24 LYS HE3 H 2.918 0.030 1 193 24 24 LYS HG2 H 1.061 0.030 2 194 24 24 LYS HG3 H 1.013 0.030 2 195 24 24 LYS C C 176.871 0.300 1 196 24 24 LYS CA C 57.007 0.300 1 197 24 24 LYS CB C 38.248 0.300 1 198 24 24 LYS CD C 31.684 0.300 1 199 24 24 LYS CE C 44.523 0.300 1 200 24 24 LYS CG C 26.084 0.300 1 201 24 24 LYS N N 115.727 0.300 1 202 25 25 PHE H H 8.212 0.030 1 203 25 25 PHE HA H 4.746 0.030 1 204 25 25 PHE HB2 H 2.908 0.030 2 205 25 25 PHE HB3 H 4.173 0.030 2 206 25 25 PHE HD1 H 7.024 0.030 1 207 25 25 PHE HD2 H 7.024 0.030 1 208 25 25 PHE HE1 H 7.385 0.030 1 209 25 25 PHE HE2 H 7.385 0.030 1 210 25 25 PHE HZ H 7.175 0.030 1 211 25 25 PHE C C 182.009 0.300 1 212 25 25 PHE CA C 62.410 0.300 1 213 25 25 PHE CB C 44.630 0.300 1 214 25 25 PHE CD1 C 133.717 0.300 1 215 25 25 PHE CD2 C 133.717 0.300 1 216 25 25 PHE CE1 C 134.411 0.300 1 217 25 25 PHE CE2 C 134.411 0.300 1 218 25 25 PHE CZ C 132.366 0.300 1 219 25 25 PHE N N 118.937 0.300 1 220 26 26 LEU H H 9.193 0.030 1 221 26 26 LEU HA H 4.183 0.030 1 222 26 26 LEU HB2 H 1.669 0.030 2 223 26 26 LEU HB3 H 1.929 0.030 2 224 26 26 LEU HD1 H 1.042 0.030 1 225 26 26 LEU HD2 H 0.891 0.030 1 226 26 26 LEU HG H 1.959 0.030 1 227 26 26 LEU C C 179.744 0.300 1 228 26 26 LEU CA C 59.428 0.300 1 229 26 26 LEU CB C 44.759 0.300 1 230 26 26 LEU CD1 C 28.292 0.300 2 231 26 26 LEU CD2 C 25.002 0.300 2 232 26 26 LEU CG C 29.397 0.300 1 233 26 26 LEU N N 122.951 0.300 1 234 27 27 CYS H H 8.603 0.030 1 235 27 27 CYS HA H 4.360 0.030 1 236 27 27 CYS HB2 H 3.062 0.030 2 237 27 27 CYS HB3 H 2.939 0.030 2 238 27 27 CYS C C 179.646 0.300 1 239 27 27 CYS CA C 57.484 0.300 1 240 27 27 CYS CB C 32.633 0.300 1 241 27 27 CYS N N 116.678 0.300 1 242 28 28 CYS H H 7.431 0.030 1 243 28 28 CYS HA H 5.032 0.030 1 244 28 28 CYS HB2 H 2.736 0.030 2 245 28 28 CYS HB3 H 3.357 0.030 2 246 28 28 CYS C C 178.312 0.300 1 247 28 28 CYS CA C 59.158 0.300 1 248 28 28 CYS CB C 34.665 0.300 1 249 28 28 CYS N N 114.031 0.300 1 250 29 29 GLN H H 8.256 0.030 1 251 29 29 GLN HA H 4.087 0.030 1 252 29 29 GLN HB2 H 2.458 0.030 2 253 29 29 GLN HB3 H 2.393 0.030 2 254 29 29 GLN HE21 H 7.366 0.030 2 255 29 29 GLN HE22 H 6.663 0.030 2 256 29 29 GLN HG2 H 2.338 0.030 2 257 29 29 GLN HG3 H 2.254 0.030 2 258 29 29 GLN C C 177.004 0.300 1 259 29 29 GLN CA C 60.191 0.300 1 260 29 29 GLN CB C 27.690 0.300 1 261 29 29 GLN CG C 36.342 0.300 1 262 29 29 GLN N N 116.639 0.300 1 263 29 29 GLN NE2 N 113.333 0.300 1 264 30 30 GLN H H 7.447 0.030 1 265 30 30 GLN HA H 4.600 0.030 1 266 30 30 GLN HB2 H 2.415 0.030 2 267 30 30 GLN HB3 H 2.225 0.030 2 268 30 30 GLN HE21 H 7.202 0.030 2 269 30 30 GLN HE22 H 8.375 0.030 2 270 30 30 GLN HG2 H 2.479 0.030 2 271 30 30 GLN HG3 H 2.809 0.030 2 272 30 30 GLN C C 179.135 0.300 1 273 30 30 GLN CA C 60.544 0.300 1 274 30 30 GLN CB C 33.183 0.300 1 275 30 30 GLN CG C 38.561 0.300 1 276 30 30 GLN N N 117.834 0.300 1 277 30 30 GLN NE2 N 115.028 0.300 1 278 31 31 SER H H 8.745 0.030 1 279 31 31 SER HA H 5.114 0.030 1 280 31 31 SER HB2 H 3.909 0.030 2 281 31 31 SER HB3 H 4.282 0.030 2 282 31 31 SER C C 175.481 0.300 1 283 31 31 SER CA C 60.773 0.300 1 284 31 31 SER CB C 66.657 0.300 1 285 31 31 SER N N 116.693 0.300 1 286 32 32 CYS H H 7.509 0.030 1 287 32 32 CYS HA H 4.681 0.030 1 288 32 32 CYS HB2 H 3.094 0.030 2 289 32 32 CYS HB3 H 2.867 0.030 2 290 32 32 CYS C C 177.768 0.300 1 291 32 32 CYS CA C 60.097 0.300 1 292 32 32 CYS CB C 31.290 0.300 1 293 32 32 CYS N N 120.240 0.300 1 294 33 33 LYS H H 8.732 0.030 1 295 33 33 LYS HA H 3.448 0.030 1 296 33 33 LYS HB2 H 1.140 0.030 2 297 33 33 LYS HB3 H 1.337 0.030 2 298 33 33 LYS HD2 H 1.260 0.030 2 299 33 33 LYS HD3 H 1.230 0.030 2 300 33 33 LYS HE2 H 2.652 0.030 1 301 33 33 LYS HE3 H 2.652 0.030 1 302 33 33 LYS HG2 H 0.665 0.030 1 303 33 33 LYS HG3 H 0.665 0.030 1 304 33 33 LYS C C 178.370 0.300 1 305 33 33 LYS CA C 61.348 0.300 1 306 33 33 LYS CB C 34.127 0.300 1 307 33 33 LYS CD C 31.503 0.300 1 308 33 33 LYS CE C 44.232 0.300 1 309 33 33 LYS CG C 27.323 0.300 1 310 33 33 LYS N N 129.550 0.300 1 311 34 34 ALA H H 8.230 0.030 1 312 34 34 ALA HA H 4.530 0.030 1 313 34 34 ALA HB H 1.402 0.030 1 314 34 34 ALA CA C 53.480 0.300 1 315 34 34 ALA CB C 21.030 0.300 1 316 35 35 ALA H H 7.840 0.030 1 317 35 35 ALA HA H 4.492 0.030 1 318 35 35 ALA HB H 1.583 0.030 1 319 35 35 ALA CA C 53.417 0.300 1 320 35 35 ALA CB C 20.011 0.300 1 321 35 35 ALA N N 124.638 0.300 1 322 36 36 PRO HA H 4.317 0.030 1 323 36 36 PRO HB2 H 1.894 0.030 2 324 36 36 PRO HB3 H 2.318 0.030 2 325 36 36 PRO HD2 H 3.919 0.030 2 326 36 36 PRO HD3 H 3.716 0.030 2 327 36 36 PRO HG2 H 2.115 0.030 2 328 36 36 PRO HG3 H 2.063 0.030 2 329 36 36 PRO C C 178.296 0.300 1 330 36 36 PRO CA C 65.337 0.300 1 331 36 36 PRO CB C 34.475 0.300 1 332 36 36 PRO CD C 53.041 0.300 1 333 36 36 PRO CG C 29.909 0.300 1 334 37 37 GLY H H 8.374 0.030 1 335 37 37 GLY HA2 H 2.547 0.030 2 336 37 37 GLY HA3 H 1.419 0.030 2 337 37 37 GLY C C 173.013 0.300 1 338 37 37 GLY CA C 47.427 0.300 1 339 37 37 GLY N N 106.207 0.300 1 340 38 38 CYS H H 6.342 0.030 1 341 38 38 CYS HA H 4.574 0.030 1 342 38 38 CYS HB2 H 2.612 0.030 2 343 38 38 CYS HB3 H 3.103 0.030 2 344 38 38 CYS C C 178.040 0.300 1 345 38 38 CYS CA C 58.742 0.300 1 346 38 38 CYS CB C 35.337 0.300 1 347 38 38 CYS N N 118.017 0.300 1 348 39 39 THR H H 8.610 0.030 1 349 39 39 THR HA H 4.384 0.030 1 350 39 39 THR HB H 3.183 0.030 1 351 39 39 THR HG2 H 1.106 0.030 1 352 39 39 THR C C 174.495 0.300 1 353 39 39 THR CA C 64.333 0.300 1 354 39 39 THR CB C 72.794 0.300 1 355 39 39 THR CG2 C 23.170 0.300 1 356 39 39 THR N N 122.374 0.300 1 357 40 40 LEU H H 8.689 0.030 1 358 40 40 LEU HA H 4.577 0.030 1 359 40 40 LEU HB2 H 1.641 0.030 2 360 40 40 LEU HB3 H 1.586 0.030 2 361 40 40 LEU HD1 H 0.953 0.030 1 362 40 40 LEU HD2 H 0.884 0.030 1 363 40 40 LEU HG H 1.603 0.030 1 364 40 40 LEU C C 179.185 0.300 1 365 40 40 LEU CA C 57.566 0.300 1 366 40 40 LEU CB C 45.295 0.300 1 367 40 40 LEU CD1 C 27.193 0.300 2 368 40 40 LEU CD2 C 27.061 0.300 2 369 40 40 LEU CG C 29.405 0.300 1 370 40 40 LEU N N 127.411 0.300 1 371 41 41 TRP H H 8.846 0.030 1 372 41 41 TRP HA H 4.673 0.030 1 373 41 41 TRP HB2 H 3.018 0.030 2 374 41 41 TRP HB3 H 3.259 0.030 2 375 41 41 TRP HD1 H 6.969 0.030 1 376 41 41 TRP HE1 H 9.973 0.030 1 377 41 41 TRP HE3 H 7.202 0.030 1 378 41 41 TRP HH2 H 7.098 0.030 1 379 41 41 TRP HZ2 H 7.323 0.030 1 380 41 41 TRP HZ3 H 6.906 0.030 1 381 41 41 TRP C C 177.811 0.300 1 382 41 41 TRP CA C 60.405 0.300 1 383 41 41 TRP CB C 32.215 0.300 1 384 41 41 TRP CD1 C 129.045 0.300 1 385 41 41 TRP CE3 C 122.782 0.300 1 386 41 41 TRP CH2 C 126.758 0.300 1 387 41 41 TRP CZ2 C 116.699 0.300 1 388 41 41 TRP CZ3 C 124.056 0.300 1 389 41 41 TRP N N 125.930 0.300 1 390 41 41 TRP NE1 N 129.644 0.300 1 391 42 42 GLU H H 7.990 0.030 1 392 42 42 GLU HA H 4.156 0.030 1 393 42 42 GLU HB2 H 1.872 0.030 2 394 42 42 GLU HB3 H 1.736 0.030 2 395 42 42 GLU HG2 H 2.091 0.030 2 396 42 42 GLU C C 177.273 0.300 1 397 42 42 GLU CA C 58.287 0.300 1 398 42 42 GLU CB C 33.321 0.300 1 399 42 42 GLU CG C 38.620 0.300 1 400 42 42 GLU N N 124.833 0.300 1 401 43 43 ALA H H 7.839 0.030 1 402 43 43 ALA HA H 3.971 0.030 1 403 43 43 ALA HB H 1.218 0.030 1 404 43 43 ALA C C 179.452 0.300 1 405 43 43 ALA CA C 54.611 0.300 1 406 43 43 ALA CB C 21.395 0.300 1 407 43 43 ALA N N 124.629 0.300 1 408 44 44 TYR H H 8.094 0.030 1 409 44 44 TYR HA H 4.474 0.030 1 410 44 44 TYR HB2 H 2.978 0.030 2 411 44 44 TYR HB3 H 2.947 0.030 2 412 44 44 TYR HD1 H 7.073 0.030 1 413 44 44 TYR HD2 H 7.073 0.030 1 414 44 44 TYR HE1 H 6.792 0.030 1 415 44 44 TYR HE2 H 6.792 0.030 1 416 44 44 TYR C C 178.118 0.300 1 417 44 44 TYR CA C 60.507 0.300 1 418 44 44 TYR CB C 41.089 0.300 1 419 44 44 TYR CD1 C 135.711 0.300 1 420 44 44 TYR CD2 C 135.711 0.300 1 421 44 44 TYR CE1 C 120.595 0.300 1 422 44 44 TYR CE2 C 120.595 0.300 1 423 44 44 TYR N N 120.058 0.300 1 424 45 45 SER H H 8.174 0.030 1 425 45 45 SER HA H 4.427 0.030 1 426 45 45 SER HB2 H 3.772 0.030 2 427 45 45 SER HB3 H 3.727 0.030 2 428 45 45 SER C C 176.331 0.300 1 429 45 45 SER CA C 60.108 0.300 1 430 45 45 SER CB C 66.299 0.300 1 431 45 45 SER N N 119.563 0.300 1 432 46 46 GLY H H 7.328 0.030 1 433 46 46 GLY HA2 H 3.996 0.030 2 434 46 46 GLY C C 173.669 0.300 1 435 46 46 GLY CA C 46.892 0.300 1 436 46 46 GLY N N 110.368 0.300 1 437 47 47 PRO HA H 4.498 0.030 1 438 47 47 PRO HB2 H 2.308 0.030 2 439 47 47 PRO HB3 H 1.998 0.030 2 440 47 47 PRO HD2 H 3.623 0.030 2 441 47 47 PRO HD3 H 3.592 0.030 2 442 47 47 PRO HG2 H 2.039 0.030 1 443 47 47 PRO HG3 H 2.039 0.030 1 444 47 47 PRO CA C 65.471 0.300 1 445 47 47 PRO CB C 34.513 0.300 1 446 47 47 PRO CD C 52.016 0.300 1 447 47 47 PRO CG C 29.518 0.300 1 stop_ save_