data_11093 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the BTK motif of tyrosine-protein kinase ITK from human ; _BMRB_accession_number 11093 _BMRB_flat_file_name bmr11093.str _Entry_type original _Submission_date 2010-01-19 _Accession_date 2010-01-19 _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 Li H. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Watanabe S. . . 5 Harada T. . . 6 Kigawa T. . . 7 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" 343 "13C chemical shifts" 245 "15N chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-01-19 original author . stop_ _Original_release_date 2011-01-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the BTK motif of tyrosine-protein kinase ITK from human' _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 Li H. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Watanabe S. . . 5 Harada T. . . 6 Kigawa T. . . 7 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 'Tyrosine-protein kinase ITK/TSK (E.C.2.7.10.2)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'BTK motif' $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 motif' _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; GSSGSSGNNSLVPKYHPNFW MDGKWRCCSQLEKLATGCAQ YDPTKNASKKPLPPTPEDNR RPLW ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ASN 9 ASN 10 SER 11 LEU 12 VAL 13 PRO 14 LYS 15 TYR 16 HIS 17 PRO 18 ASN 19 PHE 20 TRP 21 MET 22 ASP 23 GLY 24 LYS 25 TRP 26 ARG 27 CYS 28 CYS 29 SER 30 GLN 31 LEU 32 GLU 33 LYS 34 LEU 35 ALA 36 THR 37 GLY 38 CYS 39 ALA 40 GLN 41 TYR 42 ASP 43 PRO 44 THR 45 LYS 46 ASN 47 ALA 48 SER 49 LYS 50 LYS 51 PRO 52 LEU 53 PRO 54 PRO 55 THR 56 PRO 57 GLU 58 ASP 59 ASN 60 ARG 61 ARG 62 PRO 63 LEU 64 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2E6I "Solution Structure Of The Btk Motif Of Tyrosine-protein Kinase Itk From Human" 100.00 64 100.00 100.00 6.59e-39 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' 'E. coli' Escherichia coli . P060123-02 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.12mM BTK motif [U-15N, 13C], 20mM d-Tris-HCl(pH7.0), 100mM NaCl, 1mM d-DTT, 0.02% NaN3, 90% H2O, 10% D2O ZnCl2 50 uM (micro-molar) and IDA 1 mM(mili-molar) ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.12 mM '[U-13C; U-15N]' TRIS 20 mM [U-2H] 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM [U-2H] 'sodium azide' 0.02 % 'natural abundance' ZnCl2 50 uM 'natural abundance' IDA 1 mM '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 0.932 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_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-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 15N-separated NOESY' '3D 13C-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 motif' _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 10 10 SER HA H 4.403 0.030 1 2 10 10 SER HB2 H 3.824 0.030 1 3 10 10 SER HB3 H 3.824 0.030 1 4 10 10 SER C C 174.419 0.300 1 5 10 10 SER CA C 58.786 0.300 1 6 10 10 SER CB C 63.744 0.300 1 7 11 11 LEU H H 8.207 0.030 1 8 11 11 LEU HA H 4.357 0.030 1 9 11 11 LEU HB2 H 1.641 0.030 2 10 11 11 LEU HB3 H 1.575 0.030 2 11 11 11 LEU HD1 H 0.896 0.030 1 12 11 11 LEU HD2 H 0.833 0.030 1 13 11 11 LEU HG H 1.574 0.030 1 14 11 11 LEU C C 177.035 0.300 1 15 11 11 LEU CA C 55.205 0.300 1 16 11 11 LEU CB C 42.188 0.300 1 17 11 11 LEU CD1 C 25.014 0.300 2 18 11 11 LEU CD2 C 23.292 0.300 2 19 11 11 LEU CG C 26.892 0.300 1 20 11 11 LEU N N 123.718 0.300 1 21 12 12 VAL H H 7.960 0.030 1 22 12 12 VAL HA H 4.402 0.030 1 23 12 12 VAL HB H 2.044 0.030 1 24 12 12 VAL HG1 H 0.974 0.030 1 25 12 12 VAL HG2 H 0.920 0.030 1 26 12 12 VAL C C 174.216 0.300 1 27 12 12 VAL CA C 59.788 0.300 1 28 12 12 VAL CB C 32.690 0.300 1 29 12 12 VAL CG1 C 21.249 0.300 2 30 12 12 VAL CG2 C 20.510 0.300 2 31 12 12 VAL N N 122.409 0.300 1 32 13 13 PRO HA H 4.454 0.030 1 33 13 13 PRO HB2 H 2.279 0.030 2 34 13 13 PRO HB3 H 1.962 0.030 2 35 13 13 PRO HD2 H 3.854 0.030 2 36 13 13 PRO HD3 H 3.744 0.030 2 37 13 13 PRO HG2 H 2.073 0.030 2 38 13 13 PRO HG3 H 1.964 0.030 2 39 13 13 PRO C C 176.107 0.300 1 40 13 13 PRO CA C 63.443 0.300 1 41 13 13 PRO CB C 32.089 0.300 1 42 13 13 PRO CD C 51.075 0.300 1 43 13 13 PRO CG C 27.507 0.300 1 44 14 14 LYS H H 8.176 0.030 1 45 14 14 LYS HA H 5.163 0.030 1 46 14 14 LYS HB2 H 1.405 0.030 1 47 14 14 LYS HB3 H 1.405 0.030 1 48 14 14 LYS HD2 H 1.444 0.030 2 49 14 14 LYS HD3 H 1.383 0.030 2 50 14 14 LYS HE2 H 2.782 0.030 1 51 14 14 LYS HE3 H 2.782 0.030 1 52 14 14 LYS HG2 H 1.123 0.030 2 53 14 14 LYS HG3 H 1.444 0.030 2 54 14 14 LYS C C 176.264 0.300 1 55 14 14 LYS CA C 54.816 0.300 1 56 14 14 LYS CB C 35.625 0.300 1 57 14 14 LYS CD C 28.800 0.300 1 58 14 14 LYS CE C 42.121 0.300 1 59 14 14 LYS CG C 25.480 0.300 1 60 14 14 LYS N N 119.687 0.300 1 61 15 15 TYR H H 9.257 0.030 1 62 15 15 TYR HA H 4.808 0.030 1 63 15 15 TYR HB2 H 2.926 0.030 2 64 15 15 TYR HB3 H 2.818 0.030 2 65 15 15 TYR HD1 H 6.716 0.030 1 66 15 15 TYR HD2 H 6.716 0.030 1 67 15 15 TYR HE1 H 6.491 0.030 1 68 15 15 TYR HE2 H 6.491 0.030 1 69 15 15 TYR C C 172.308 0.300 1 70 15 15 TYR CA C 55.045 0.300 1 71 15 15 TYR CB C 41.051 0.300 1 72 15 15 TYR CD1 C 133.453 0.300 1 73 15 15 TYR CD2 C 133.453 0.300 1 74 15 15 TYR CE1 C 117.444 0.300 1 75 15 15 TYR CE2 C 117.444 0.300 1 76 15 15 TYR N N 119.897 0.300 1 77 16 16 HIS H H 8.555 0.030 1 78 16 16 HIS HA H 5.214 0.030 1 79 16 16 HIS HB2 H 2.465 0.030 2 80 16 16 HIS HB3 H 3.399 0.030 2 81 16 16 HIS HD2 H 6.051 0.030 1 82 16 16 HIS HE1 H 6.716 0.030 1 83 16 16 HIS C C 175.160 0.300 1 84 16 16 HIS CA C 52.752 0.300 1 85 16 16 HIS CB C 32.822 0.300 1 86 16 16 HIS CD2 C 118.947 0.300 1 87 16 16 HIS CE1 C 138.378 0.300 1 88 16 16 HIS N N 120.132 0.300 1 89 17 17 PRO HA H 4.435 0.030 1 90 17 17 PRO HB2 H 2.199 0.030 2 91 17 17 PRO HB3 H 1.950 0.030 2 92 17 17 PRO HD2 H 3.581 0.030 2 93 17 17 PRO HD3 H 3.764 0.030 2 94 17 17 PRO HG2 H 1.728 0.030 2 95 17 17 PRO HG3 H 1.501 0.030 2 96 17 17 PRO C C 175.405 0.300 1 97 17 17 PRO CA C 62.993 0.300 1 98 17 17 PRO CB C 32.260 0.300 1 99 17 17 PRO CD C 53.105 0.300 1 100 17 17 PRO CG C 26.827 0.300 1 101 18 18 ASN H H 7.652 0.030 1 102 18 18 ASN HA H 4.719 0.030 1 103 18 18 ASN HB2 H 2.967 0.030 2 104 18 18 ASN HB3 H 2.638 0.030 2 105 18 18 ASN HD21 H 7.759 0.030 2 106 18 18 ASN HD22 H 7.112 0.030 2 107 18 18 ASN C C 172.659 0.300 1 108 18 18 ASN CA C 50.688 0.300 1 109 18 18 ASN CB C 42.179 0.300 1 110 18 18 ASN N N 118.421 0.300 1 111 18 18 ASN ND2 N 113.313 0.300 1 112 19 19 PHE H H 8.918 0.030 1 113 19 19 PHE HA H 5.182 0.030 1 114 19 19 PHE HB2 H 3.267 0.030 2 115 19 19 PHE HB3 H 2.825 0.030 2 116 19 19 PHE HD1 H 7.374 0.030 1 117 19 19 PHE HD2 H 7.374 0.030 1 118 19 19 PHE HE1 H 7.435 0.030 1 119 19 19 PHE HE2 H 7.435 0.030 1 120 19 19 PHE HZ H 7.365 0.030 1 121 19 19 PHE C C 174.489 0.300 1 122 19 19 PHE CA C 56.986 0.300 1 123 19 19 PHE CB C 41.910 0.300 1 124 19 19 PHE CD1 C 131.956 0.300 1 125 19 19 PHE CD2 C 131.956 0.300 1 126 19 19 PHE CE1 C 131.569 0.300 1 127 19 19 PHE CE2 C 131.569 0.300 1 128 19 19 PHE CZ C 129.970 0.300 1 129 19 19 PHE N N 116.892 0.300 1 130 20 20 TRP H H 8.291 0.030 1 131 20 20 TRP HA H 3.997 0.030 1 132 20 20 TRP HB2 H 2.474 0.030 2 133 20 20 TRP HB3 H 0.314 0.030 2 134 20 20 TRP CA C 57.208 0.300 1 135 20 20 TRP CB C 27.879 0.300 1 136 20 20 TRP N N 125.105 0.300 1 137 21 21 MET H H 8.035 0.030 1 138 21 21 MET HA H 4.354 0.030 1 139 21 21 MET HB2 H 1.753 0.030 2 140 21 21 MET HB3 H 1.826 0.030 2 141 21 21 MET HE H 2.025 0.030 1 142 21 21 MET HG2 H 2.353 0.030 1 143 21 21 MET HG3 H 2.353 0.030 1 144 21 21 MET CA C 54.946 0.300 1 145 21 21 MET CB C 36.118 0.300 1 146 21 21 MET CE C 16.990 0.300 1 147 21 21 MET CG C 31.539 0.300 1 148 21 21 MET N N 126.691 0.300 1 149 22 22 ASP H H 9.036 0.030 1 150 22 22 ASP HA H 4.013 0.030 1 151 22 22 ASP HB2 H 2.371 0.030 2 152 22 22 ASP HB3 H 2.715 0.030 2 153 22 22 ASP CA C 54.953 0.300 1 154 22 22 ASP CB C 39.470 0.300 1 155 23 23 GLY H H 7.306 0.030 1 156 23 23 GLY HA2 H 3.216 0.030 2 157 23 23 GLY HA3 H 3.905 0.030 2 158 23 23 GLY CA C 45.573 0.300 1 159 24 24 LYS H H 6.144 0.030 1 160 24 24 LYS HA H 4.518 0.030 1 161 24 24 LYS HB2 H 1.184 0.030 2 162 24 24 LYS HB3 H 1.611 0.030 2 163 24 24 LYS HD2 H 1.424 0.030 1 164 24 24 LYS HD3 H 1.424 0.030 1 165 24 24 LYS HE2 H 2.829 0.030 1 166 24 24 LYS HE3 H 2.829 0.030 1 167 24 24 LYS HG2 H 0.974 0.030 2 168 24 24 LYS HG3 H 0.824 0.030 2 169 24 24 LYS CA C 54.782 0.300 1 170 24 24 LYS CB C 35.460 0.300 1 171 24 24 LYS CD C 29.503 0.300 1 172 24 24 LYS CE C 41.997 0.300 1 173 24 24 LYS CG C 22.824 0.300 1 174 24 24 LYS N N 112.782 0.300 1 175 25 25 TRP H H 8.564 0.030 1 176 25 25 TRP HA H 4.385 0.030 1 177 25 25 TRP HB2 H 3.876 0.030 2 178 25 25 TRP HB3 H 3.292 0.030 2 179 25 25 TRP HD1 H 6.985 0.030 1 180 25 25 TRP HE1 H 9.533 0.030 1 181 25 25 TRP HE3 H 7.211 0.030 1 182 25 25 TRP HH2 H 7.291 0.030 1 183 25 25 TRP HZ2 H 7.751 0.030 1 184 25 25 TRP HZ3 H 7.453 0.030 1 185 25 25 TRP C C 179.461 0.300 1 186 25 25 TRP CA C 58.009 0.300 1 187 25 25 TRP CB C 31.907 0.300 1 188 25 25 TRP CD1 C 125.744 0.300 1 189 25 25 TRP CE3 C 121.109 0.300 1 190 25 25 TRP CH2 C 124.602 0.300 1 191 25 25 TRP CZ2 C 114.488 0.300 1 192 25 25 TRP CZ3 C 123.445 0.300 1 193 26 26 ARG H H 9.084 0.030 1 194 26 26 ARG HA H 4.096 0.030 1 195 26 26 ARG HB2 H 1.928 0.030 1 196 26 26 ARG HB3 H 1.928 0.030 1 197 26 26 ARG HD2 H 3.034 0.030 2 198 26 26 ARG HD3 H 3.169 0.030 2 199 26 26 ARG HG2 H 1.733 0.030 2 200 26 26 ARG HG3 H 1.852 0.030 2 201 26 26 ARG C C 176.382 0.300 1 202 26 26 ARG CA C 58.363 0.300 1 203 26 26 ARG CB C 30.203 0.300 1 204 26 26 ARG CD C 43.271 0.300 1 205 26 26 ARG CG C 27.485 0.300 1 206 26 26 ARG N N 124.124 0.300 1 207 27 27 CYS H H 9.033 0.030 1 208 27 27 CYS HA H 4.403 0.030 1 209 27 27 CYS HB2 H 3.046 0.030 1 210 27 27 CYS HB3 H 3.046 0.030 1 211 27 27 CYS C C 177.071 0.300 1 212 27 27 CYS CA C 54.181 0.300 1 213 27 27 CYS CB C 30.445 0.300 1 214 27 27 CYS N N 118.093 0.300 1 215 28 28 CYS H H 7.576 0.030 1 216 28 28 CYS HA H 4.956 0.030 1 217 28 28 CYS HB2 H 3.332 0.030 2 218 28 28 CYS HB3 H 2.803 0.030 2 219 28 28 CYS C C 176.340 0.300 1 220 28 28 CYS CA C 56.580 0.300 1 221 28 28 CYS CB C 32.747 0.300 1 222 28 28 CYS N N 113.863 0.300 1 223 29 29 SER H H 8.310 0.030 1 224 29 29 SER HA H 4.163 0.030 1 225 29 29 SER HB2 H 4.233 0.030 2 226 29 29 SER HB3 H 4.094 0.030 2 227 29 29 SER C C 176.372 0.300 1 228 29 29 SER CA C 60.877 0.300 1 229 29 29 SER CB C 61.083 0.300 1 230 29 29 SER N N 114.767 0.300 1 231 30 30 GLN H H 7.434 0.030 1 232 30 30 GLN HA H 4.522 0.030 1 233 30 30 GLN HB2 H 2.364 0.030 2 234 30 30 GLN HB3 H 2.154 0.030 2 235 30 30 GLN HE21 H 7.125 0.030 2 236 30 30 GLN HE22 H 8.501 0.030 2 237 30 30 GLN HG2 H 2.284 0.030 2 238 30 30 GLN HG3 H 2.847 0.030 2 239 30 30 GLN CA C 57.824 0.300 1 240 30 30 GLN CB C 31.245 0.300 1 241 30 30 GLN CG C 36.855 0.300 1 242 30 30 GLN N N 117.650 0.300 1 243 30 30 GLN NE2 N 114.607 0.300 1 244 31 31 LEU H H 8.711 0.030 1 245 31 31 LEU HA H 4.673 0.030 1 246 31 31 LEU HB2 H 1.842 0.030 1 247 31 31 LEU HB3 H 1.842 0.030 1 248 31 31 LEU HD1 H 1.035 0.030 1 249 31 31 LEU HD2 H 0.943 0.030 1 250 31 31 LEU HG H 1.924 0.030 1 251 31 31 LEU CA C 57.335 0.300 1 252 31 31 LEU CB C 42.971 0.300 1 253 31 31 LEU CD1 C 25.389 0.300 2 254 31 31 LEU CD2 C 23.227 0.300 2 255 31 31 LEU CG C 27.617 0.300 1 256 31 31 LEU N N 121.520 0.300 1 257 32 32 GLU HA H 4.214 0.030 1 258 32 32 GLU HB2 H 2.076 0.030 2 259 32 32 GLU HB3 H 2.016 0.030 2 260 32 32 GLU HG2 H 2.383 0.030 1 261 32 32 GLU HG3 H 2.383 0.030 1 262 32 32 GLU CA C 57.771 0.300 1 263 32 32 GLU CB C 29.416 0.300 1 264 32 32 GLU CG C 36.336 0.300 1 265 33 33 LYS HB2 H 1.254 0.030 2 266 33 33 LYS HB3 H 1.027 0.030 2 267 33 33 LYS HD2 H 0.789 0.030 2 268 33 33 LYS HD3 H 0.914 0.030 2 269 33 33 LYS HE2 H 3.146 0.030 2 270 33 33 LYS HG2 H 0.387 0.030 2 271 33 33 LYS C C 177.943 0.300 1 272 33 33 LYS CA C 59.950 0.300 1 273 33 33 LYS CB C 31.923 0.300 1 274 33 33 LYS CD C 28.621 0.300 1 275 33 33 LYS CE C 41.380 0.300 1 276 33 33 LYS CG C 25.012 0.300 1 277 34 34 LEU H H 8.075 0.030 1 278 34 34 LEU HA H 4.539 0.030 1 279 34 34 LEU HB2 H 1.764 0.030 2 280 34 34 LEU HB3 H 1.614 0.030 2 281 34 34 LEU HD1 H 0.874 0.030 1 282 34 34 LEU HD2 H 0.819 0.030 1 283 34 34 LEU HG H 1.528 0.030 1 284 34 34 LEU C C 176.484 0.300 1 285 34 34 LEU CA C 53.828 0.300 1 286 34 34 LEU CB C 40.106 0.300 1 287 34 34 LEU CD1 C 25.101 0.300 2 288 34 34 LEU CD2 C 22.474 0.300 2 289 34 34 LEU CG C 26.909 0.300 1 290 34 34 LEU N N 114.780 0.300 1 291 35 35 ALA H H 7.576 0.030 1 292 35 35 ALA HA H 4.205 0.030 1 293 35 35 ALA HB H 1.503 0.030 1 294 35 35 ALA C C 179.125 0.300 1 295 35 35 ALA CA C 53.000 0.300 1 296 35 35 ALA CB C 19.082 0.300 1 297 35 35 ALA N N 122.411 0.300 1 298 36 36 THR H H 8.679 0.030 1 299 36 36 THR HA H 3.729 0.030 1 300 36 36 THR HB H 3.931 0.030 1 301 36 36 THR HG2 H 1.306 0.030 1 302 36 36 THR C C 173.092 0.300 1 303 36 36 THR CA C 63.637 0.300 1 304 36 36 THR CB C 69.211 0.300 1 305 36 36 THR CG2 C 22.134 0.300 1 306 36 36 THR N N 122.385 0.300 1 307 37 37 GLY H H 8.255 0.030 1 308 37 37 GLY HA2 H 2.438 0.030 2 309 37 37 GLY HA3 H 1.009 0.030 2 310 37 37 GLY C C 170.307 0.300 1 311 37 37 GLY CA C 45.220 0.300 1 312 37 37 GLY N N 108.907 0.300 1 313 38 38 CYS H H 6.484 0.030 1 314 38 38 CYS HA H 4.299 0.030 1 315 38 38 CYS HB2 H 3.029 0.030 2 316 38 38 CYS HB3 H 2.457 0.030 2 317 38 38 CYS C C 174.809 0.300 1 318 38 38 CYS CA C 55.910 0.300 1 319 38 38 CYS CB C 32.336 0.300 1 320 38 38 CYS N N 119.258 0.300 1 321 39 39 ALA H H 8.424 0.030 1 322 39 39 ALA HA H 4.689 0.030 1 323 39 39 ALA HB H 0.920 0.030 1 324 39 39 ALA C C 175.443 0.300 1 325 39 39 ALA CA C 50.548 0.300 1 326 39 39 ALA CB C 21.812 0.300 1 327 39 39 ALA N N 128.243 0.300 1 328 40 40 GLN H H 8.485 0.030 1 329 40 40 GLN HA H 4.600 0.030 1 330 40 40 GLN HB2 H 1.982 0.030 2 331 40 40 GLN HB3 H 1.924 0.030 2 332 40 40 GLN HE21 H 7.587 0.030 2 333 40 40 GLN HE22 H 6.873 0.030 2 334 40 40 GLN HG2 H 2.302 0.030 2 335 40 40 GLN HG3 H 2.241 0.030 2 336 40 40 GLN C C 175.678 0.300 1 337 40 40 GLN CA C 55.469 0.300 1 338 40 40 GLN CB C 30.198 0.300 1 339 40 40 GLN CG C 34.145 0.300 1 340 40 40 GLN N N 118.549 0.300 1 341 40 40 GLN NE2 N 112.067 0.300 1 342 41 41 TYR H H 8.586 0.030 1 343 41 41 TYR HA H 4.400 0.030 1 344 41 41 TYR HB2 H 2.733 0.030 2 345 41 41 TYR HB3 H 2.682 0.030 2 346 41 41 TYR HD1 H 6.686 0.030 1 347 41 41 TYR HD2 H 6.686 0.030 1 348 41 41 TYR HE1 H 6.557 0.030 1 349 41 41 TYR HE2 H 6.557 0.030 1 350 41 41 TYR C C 174.060 0.300 1 351 41 41 TYR CA C 58.221 0.300 1 352 41 41 TYR CB C 38.945 0.300 1 353 41 41 TYR CD1 C 132.766 0.300 1 354 41 41 TYR CD2 C 132.766 0.300 1 355 41 41 TYR CE1 C 117.899 0.300 1 356 41 41 TYR CE2 C 117.899 0.300 1 357 41 41 TYR N N 124.596 0.300 1 358 42 42 ASP H H 8.057 0.030 1 359 42 42 ASP HA H 4.815 0.030 1 360 42 42 ASP HB2 H 2.718 0.030 2 361 42 42 ASP HB3 H 2.456 0.030 2 362 42 42 ASP C C 174.676 0.300 1 363 42 42 ASP CA C 50.530 0.300 1 364 42 42 ASP CB C 41.824 0.300 1 365 42 42 ASP N N 124.680 0.300 1 366 43 43 PRO HA H 4.254 0.030 1 367 43 43 PRO HB2 H 2.275 0.030 2 368 43 43 PRO HB3 H 2.024 0.030 2 369 43 43 PRO HD2 H 3.450 0.030 2 370 43 43 PRO HD3 H 3.820 0.030 2 371 43 43 PRO HG2 H 1.955 0.030 1 372 43 43 PRO HG3 H 1.955 0.030 1 373 43 43 PRO C C 177.687 0.300 1 374 43 43 PRO CA C 63.796 0.300 1 375 43 43 PRO CB C 32.171 0.300 1 376 43 43 PRO CD C 50.810 0.300 1 377 43 43 PRO CG C 26.786 0.300 1 378 44 44 THR H H 8.194 0.030 1 379 44 44 THR HA H 4.214 0.030 1 380 44 44 THR HB H 4.242 0.030 1 381 44 44 THR HG2 H 1.201 0.030 1 382 44 44 THR C C 175.381 0.300 1 383 44 44 THR CA C 63.178 0.300 1 384 44 44 THR CB C 69.252 0.300 1 385 44 44 THR CG2 C 21.686 0.300 1 386 44 44 THR N N 111.305 0.300 1 387 45 45 LYS H H 7.561 0.030 1 388 45 45 LYS HA H 4.274 0.030 1 389 45 45 LYS HB2 H 1.833 0.030 2 390 45 45 LYS HB3 H 1.704 0.030 2 391 45 45 LYS HD2 H 1.634 0.030 1 392 45 45 LYS HD3 H 1.634 0.030 1 393 45 45 LYS HE2 H 2.954 0.030 1 394 45 45 LYS HE3 H 2.954 0.030 1 395 45 45 LYS HG2 H 1.375 0.030 2 396 45 45 LYS HG3 H 1.295 0.030 2 397 45 45 LYS C C 176.450 0.300 1 398 45 45 LYS CA C 56.281 0.300 1 399 45 45 LYS CB C 32.917 0.300 1 400 45 45 LYS CD C 28.957 0.300 1 401 45 45 LYS CE C 42.102 0.300 1 402 45 45 LYS CG C 24.827 0.300 1 403 45 45 LYS N N 121.778 0.300 1 404 46 46 ASN H H 8.146 0.030 1 405 46 46 ASN HA H 4.657 0.030 1 406 46 46 ASN HB2 H 2.852 0.030 2 407 46 46 ASN HB3 H 2.669 0.030 2 408 46 46 ASN C C 174.965 0.300 1 409 46 46 ASN CA C 53.458 0.300 1 410 46 46 ASN CB C 39.078 0.300 1 411 46 46 ASN N N 118.867 0.300 1 412 47 47 ALA H H 8.208 0.030 1 413 47 47 ALA HA H 4.308 0.030 1 414 47 47 ALA HB H 1.391 0.030 1 415 47 47 ALA C C 177.835 0.300 1 416 47 47 ALA CA C 52.929 0.300 1 417 47 47 ALA CB C 19.181 0.300 1 418 47 47 ALA N N 124.269 0.300 1 419 48 48 SER H H 8.234 0.030 1 420 48 48 SER HA H 4.391 0.030 1 421 48 48 SER HB2 H 3.866 0.030 1 422 48 48 SER HB3 H 3.866 0.030 1 423 48 48 SER C C 174.482 0.300 1 424 48 48 SER CA C 58.503 0.300 1 425 48 48 SER CB C 63.785 0.300 1 426 48 48 SER N N 114.637 0.300 1 427 49 49 LYS H H 8.221 0.030 1 428 49 49 LYS HA H 4.314 0.030 1 429 49 49 LYS HB2 H 1.775 0.030 1 430 49 49 LYS HB3 H 1.775 0.030 1 431 49 49 LYS HD2 H 1.672 0.030 1 432 49 49 LYS HD3 H 1.672 0.030 1 433 49 49 LYS HE2 H 2.972 0.030 1 434 49 49 LYS HE3 H 2.972 0.030 1 435 49 49 LYS HG2 H 1.428 0.030 1 436 49 49 LYS HG3 H 1.428 0.030 1 437 49 49 LYS C C 176.141 0.300 1 438 49 49 LYS CA C 56.104 0.300 1 439 49 49 LYS CB C 32.952 0.300 1 440 49 49 LYS CD C 29.047 0.300 1 441 49 49 LYS CE C 42.120 0.300 1 442 49 49 LYS CG C 24.607 0.300 1 443 49 49 LYS N N 123.032 0.300 1 444 50 50 LYS H H 8.244 0.030 1 445 50 50 LYS HA H 4.554 0.030 1 446 50 50 LYS HB2 H 1.806 0.030 2 447 50 50 LYS HB3 H 1.692 0.030 2 448 50 50 LYS HD2 H 1.674 0.030 1 449 50 50 LYS HD3 H 1.674 0.030 1 450 50 50 LYS HE2 H 2.976 0.030 1 451 50 50 LYS HE3 H 2.976 0.030 1 452 50 50 LYS HG2 H 1.445 0.030 1 453 50 50 LYS HG3 H 1.445 0.030 1 454 50 50 LYS C C 174.337 0.300 1 455 50 50 LYS CA C 54.270 0.300 1 456 50 50 LYS CB C 32.911 0.300 1 457 50 50 LYS CD C 29.065 0.300 1 458 50 50 LYS CE C 42.171 0.300 1 459 50 50 LYS CG C 24.697 0.300 1 460 50 50 LYS N N 124.046 0.300 1 461 51 51 PRO HA H 4.413 0.030 1 462 51 51 PRO HB2 H 2.233 0.030 2 463 51 51 PRO HB3 H 1.865 0.030 2 464 51 51 PRO HD2 H 3.597 0.030 2 465 51 51 PRO HD3 H 3.765 0.030 2 466 51 51 PRO HG2 H 1.727 0.030 2 467 51 51 PRO HG3 H 1.501 0.030 2 468 51 51 PRO C C 176.533 0.300 1 469 51 51 PRO CA C 62.808 0.300 1 470 51 51 PRO CB C 32.034 0.300 1 471 51 51 PRO CD C 50.753 0.300 1 472 51 51 PRO CG C 26.867 0.300 1 473 52 52 LEU H H 8.321 0.030 1 474 52 52 LEU HA H 4.576 0.030 1 475 52 52 LEU HB2 H 1.554 0.030 1 476 52 52 LEU HB3 H 1.554 0.030 1 477 52 52 LEU HD1 H 0.934 0.030 1 478 52 52 LEU HD2 H 0.913 0.030 1 479 52 52 LEU HG H 1.714 0.030 1 480 52 52 LEU C C 174.918 0.300 1 481 52 52 LEU CA C 52.929 0.300 1 482 52 52 LEU CB C 41.602 0.300 1 483 52 52 LEU CD1 C 25.264 0.300 2 484 52 52 LEU CD2 C 23.434 0.300 2 485 52 52 LEU CG C 27.182 0.300 1 486 52 52 LEU N N 124.001 0.300 1 487 53 53 PRO HA H 4.656 0.030 1 488 53 53 PRO HB2 H 2.314 0.030 2 489 53 53 PRO HB3 H 1.885 0.030 2 490 53 53 PRO HD2 H 3.815 0.030 2 491 53 53 PRO HD3 H 3.603 0.030 2 492 53 53 PRO HG2 H 2.005 0.030 1 493 53 53 PRO HG3 H 2.005 0.030 1 494 53 53 PRO CA C 61.344 0.300 1 495 53 53 PRO CB C 30.772 0.300 1 496 53 53 PRO CD C 50.429 0.300 1 497 53 53 PRO CG C 27.356 0.300 1 498 54 54 PRO HA H 4.501 0.030 1 499 54 54 PRO HB2 H 2.279 0.030 2 500 54 54 PRO HB3 H 1.893 0.030 2 501 54 54 PRO HD2 H 3.781 0.030 2 502 54 54 PRO HD3 H 3.625 0.030 2 503 54 54 PRO HG2 H 1.993 0.030 1 504 54 54 PRO HG3 H 1.993 0.030 1 505 54 54 PRO C C 176.871 0.300 1 506 54 54 PRO CA C 62.878 0.300 1 507 54 54 PRO CB C 31.925 0.300 1 508 54 54 PRO CD C 50.489 0.300 1 509 54 54 PRO CG C 27.238 0.300 1 510 55 55 THR H H 8.305 0.030 1 511 55 55 THR HA H 4.601 0.030 1 512 55 55 THR HB H 4.203 0.030 1 513 55 55 THR HG2 H 1.243 0.030 1 514 55 55 THR C C 173.222 0.300 1 515 55 55 THR CA C 59.703 0.300 1 516 55 55 THR CB C 69.737 0.300 1 517 55 55 THR CG2 C 21.595 0.300 1 518 55 55 THR N N 116.356 0.300 1 519 56 56 PRO HA H 4.373 0.030 1 520 56 56 PRO HB2 H 2.298 0.030 2 521 56 56 PRO HB3 H 1.913 0.030 2 522 56 56 PRO HD2 H 3.711 0.030 2 523 56 56 PRO HD3 H 3.836 0.030 2 524 56 56 PRO HG2 H 2.046 0.030 2 525 56 56 PRO HG3 H 1.944 0.030 2 526 56 56 PRO C C 177.235 0.300 1 527 56 56 PRO CA C 63.619 0.300 1 528 56 56 PRO CB C 32.007 0.300 1 529 56 56 PRO CD C 50.749 0.300 1 530 56 56 PRO CG C 27.517 0.300 1 531 57 57 GLU H H 8.500 0.030 1 532 57 57 GLU HA H 4.179 0.030 1 533 57 57 GLU HB2 H 2.017 0.030 2 534 57 57 GLU HB3 H 1.918 0.030 2 535 57 57 GLU HG2 H 2.261 0.030 1 536 57 57 GLU HG3 H 2.261 0.030 1 537 57 57 GLU C C 176.424 0.300 1 538 57 57 GLU CA C 57.004 0.300 1 539 57 57 GLU CB C 29.993 0.300 1 540 57 57 GLU CG C 36.365 0.300 1 541 57 57 GLU N N 120.493 0.300 1 542 58 58 ASP H H 8.234 0.030 1 543 58 58 ASP HA H 4.542 0.030 1 544 58 58 ASP HB2 H 2.709 0.030 2 545 58 58 ASP HB3 H 2.635 0.030 2 546 58 58 ASP C C 176.204 0.300 1 547 58 58 ASP CA C 54.464 0.300 1 548 58 58 ASP CB C 41.215 0.300 1 549 58 58 ASP N N 121.048 0.300 1 550 59 59 ASN H H 8.317 0.030 1 551 59 59 ASN HA H 4.660 0.030 1 552 59 59 ASN HB2 H 2.758 0.030 2 553 59 59 ASN HB3 H 2.829 0.030 2 554 59 59 ASN HD21 H 7.560 0.030 2 555 59 59 ASN HD22 H 6.871 0.030 2 556 59 59 ASN C C 175.260 0.300 1 557 59 59 ASN CA C 53.352 0.300 1 558 59 59 ASN CB C 38.708 0.300 1 559 59 59 ASN N N 119.344 0.300 1 560 59 59 ASN ND2 N 112.416 0.300 1 561 60 60 ARG H H 8.142 0.030 1 562 60 60 ARG HA H 4.274 0.030 1 563 60 60 ARG HB2 H 1.834 0.030 2 564 60 60 ARG HB3 H 1.771 0.030 2 565 60 60 ARG HD2 H 3.174 0.030 1 566 60 60 ARG HD3 H 3.174 0.030 1 567 60 60 ARG HG2 H 1.607 0.030 1 568 60 60 ARG HG3 H 1.607 0.030 1 569 60 60 ARG C C 176.083 0.300 1 570 60 60 ARG CA C 56.110 0.300 1 571 60 60 ARG CB C 30.527 0.300 1 572 60 60 ARG CD C 43.436 0.300 1 573 60 60 ARG CG C 26.827 0.300 1 574 60 60 ARG N N 120.541 0.300 1 575 61 61 ARG H H 8.142 0.030 1 576 61 61 ARG HA H 4.543 0.030 1 577 61 61 ARG HB2 H 1.684 0.030 2 578 61 61 ARG HB3 H 1.782 0.030 2 579 61 61 ARG HD2 H 3.143 0.030 1 580 61 61 ARG HD3 H 3.143 0.030 1 581 61 61 ARG HG2 H 1.607 0.030 1 582 61 61 ARG HG3 H 1.607 0.030 1 583 61 61 ARG C C 174.022 0.300 1 584 61 61 ARG CA C 54.023 0.300 1 585 61 61 ARG CB C 30.116 0.300 1 586 61 61 ARG CD C 43.391 0.300 1 587 61 61 ARG CG C 26.746 0.300 1 588 61 61 ARG N N 122.967 0.300 1 589 62 62 PRO HA H 4.284 0.030 1 590 62 62 PRO HB2 H 2.073 0.030 2 591 62 62 PRO HB3 H 1.671 0.030 2 592 62 62 PRO HD2 H 3.727 0.030 2 593 62 62 PRO HD3 H 3.552 0.030 2 594 62 62 PRO HG2 H 1.910 0.030 1 595 62 62 PRO HG3 H 1.910 0.030 1 596 62 62 PRO C C 176.594 0.300 1 597 62 62 PRO CA C 62.919 0.300 1 598 62 62 PRO CB C 31.847 0.300 1 599 62 62 PRO CD C 50.589 0.300 1 600 62 62 PRO CG C 27.156 0.300 1 601 63 63 LEU H H 8.118 0.030 1 602 63 63 LEU HA H 4.183 0.030 1 603 63 63 LEU HB2 H 1.408 0.030 1 604 63 63 LEU HB3 H 1.408 0.030 1 605 63 63 LEU HD1 H 0.847 0.030 1 606 63 63 LEU HD2 H 0.785 0.030 1 607 63 63 LEU HG H 1.521 0.030 1 608 63 63 LEU C C 176.052 0.300 1 609 63 63 LEU CA C 55.292 0.300 1 610 63 63 LEU CB C 42.325 0.300 1 611 63 63 LEU CD1 C 24.936 0.300 2 612 63 63 LEU CD2 C 23.210 0.300 2 613 63 63 LEU CG C 26.867 0.300 1 614 63 63 LEU N N 122.093 0.300 1 615 64 64 TRP H H 7.396 0.030 1 616 64 64 TRP HA H 4.479 0.030 1 617 64 64 TRP HB2 H 3.328 0.030 2 618 64 64 TRP HB3 H 3.152 0.030 2 619 64 64 TRP HD1 H 7.163 0.030 1 620 64 64 TRP HE1 H 10.037 0.030 1 621 64 64 TRP HE3 H 7.626 0.030 1 622 64 64 TRP HH2 H 7.216 0.030 1 623 64 64 TRP HZ2 H 7.458 0.030 1 624 64 64 TRP HZ3 H 7.134 0.030 1 625 64 64 TRP C C 180.659 0.300 1 626 64 64 TRP CA C 58.151 0.300 1 627 64 64 TRP CB C 30.116 0.300 1 628 64 64 TRP CD1 C 126.937 0.300 1 629 64 64 TRP CE3 C 121.427 0.300 1 630 64 64 TRP CH2 C 124.455 0.300 1 631 64 64 TRP CZ2 C 114.413 0.300 1 632 64 64 TRP CZ3 C 121.557 0.300 1 633 64 64 TRP N N 124.921 0.300 1 634 64 64 TRP NE1 N 128.690 0.300 1 stop_ save_