data_7141 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SH2 domain of Human Csk, complex with Cbp ; _BMRB_accession_number 7141 _BMRB_flat_file_name bmr7141.str _Entry_type original _Submission_date 2006-06-02 _Accession_date 2006-06-02 _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 Liu Dongsheng . . 2 Cowburn David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 96 "13C chemical shifts" 196 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-26 original author . stop_ _Original_release_date 2011-05-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Domain interactions in protein tyrosine kinase Csk identified by segmental labeling NMR methods' _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 Liu Dongsheng . . 2 Cowburn David . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _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 'SH2 domain of human Csk with Cbp ligand' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH2 of Csk' $SH2_of_Csk Cbp $entity_CBP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SH2_of_Csk _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SH2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; AGTKLSLMPWFHGKITREQA ERLLYPPETGLFLVRESTNY PGDYTLCVSCDGKVEHYRIM YHASKLSIDEEVYFENLMQL VEHYTSDADGLCTRLIKPKV MEGTVA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 73 ALA 2 74 GLY 3 75 THR 4 76 LYS 5 77 LEU 6 78 SER 7 79 LEU 8 80 MET 9 81 PRO 10 82 TRP 11 83 PHE 12 84 HIS 13 85 GLY 14 86 LYS 15 87 ILE 16 88 THR 17 89 ARG 18 90 GLU 19 91 GLN 20 92 ALA 21 93 GLU 22 94 ARG 23 95 LEU 24 96 LEU 25 97 TYR 26 98 PRO 27 99 PRO 28 100 GLU 29 101 THR 30 102 GLY 31 103 LEU 32 104 PHE 33 105 LEU 34 106 VAL 35 107 ARG 36 108 GLU 37 109 SER 38 110 THR 39 111 ASN 40 112 TYR 41 113 PRO 42 114 GLY 43 115 ASP 44 116 TYR 45 117 THR 46 118 LEU 47 119 CYS 48 120 VAL 49 121 SER 50 122 CYS 51 123 ASP 52 124 GLY 53 125 LYS 54 126 VAL 55 127 GLU 56 128 HIS 57 129 TYR 58 130 ARG 59 131 ILE 60 132 MET 61 133 TYR 62 134 HIS 63 135 ALA 64 136 SER 65 137 LYS 66 138 LEU 67 139 SER 68 140 ILE 69 141 ASP 70 142 GLU 71 143 GLU 72 144 VAL 73 145 TYR 74 146 PHE 75 147 GLU 76 148 ASN 77 149 LEU 78 150 MET 79 151 GLN 80 152 LEU 81 153 VAL 82 154 GLU 83 155 HIS 84 156 TYR 85 157 THR 86 158 SER 87 159 ASP 88 160 ALA 89 161 ASP 90 162 GLY 91 163 LEU 92 164 CYS 93 165 THR 94 166 ARG 95 167 LEU 96 168 ILE 97 169 LYS 98 170 PRO 99 171 LYS 100 172 VAL 101 173 MET 102 174 GLU 103 175 GLY 104 176 THR 105 177 VAL 106 178 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 BMRB 7140 SH2 100.00 106 100.00 100.00 1.17e-72 PDB 1K9A "Crystal Structure Analysis Of Full-Length Carboxyl-Terminal Src Kinase At 2.5 A Resolution" 100.00 450 98.11 100.00 6.79e-68 PDB 3EAC "Crystal Structure Of Sh2 Domain Of Human Csk (carboxyl-terminal Src Kinase), Oxidized Form" 100.00 106 100.00 100.00 1.17e-72 PDB 3EAZ "Crystal Structure Of Sh2 Domain Of Human Csk (Carboxyl- Terminal Src Kinase), C122s Mutant" 100.00 106 99.06 99.06 1.16e-71 DBJ BAD97346 "c-src tyrosine kinase variant [Homo sapiens]" 100.00 449 100.00 100.00 4.78e-69 DBJ BAE23297 "unnamed protein product [Mus musculus]" 100.00 450 98.11 100.00 6.04e-68 DBJ BAE33565 "unnamed protein product [Mus musculus]" 100.00 450 98.11 100.00 6.51e-68 DBJ BAE42047 "unnamed protein product [Mus musculus]" 100.00 450 98.11 100.00 6.51e-68 DBJ BAF83220 "unnamed protein product [Homo sapiens]" 100.00 450 99.06 99.06 1.88e-68 EMBL CAA41484 "protein-tyrosine kinase (CSK) [Rattus sp.]" 100.00 450 98.11 100.00 6.79e-68 EMBL CAA42556 "c-src-kinase [Homo sapiens]" 100.00 450 100.00 100.00 4.59e-69 EMBL CAA42713 "put. cytoplasmic tyrosine kinase [Homo sapiens]" 100.00 450 100.00 100.00 4.59e-69 EMBL CAB58562 "protein tyrosine kinase [Homo sapiens]" 100.00 450 100.00 100.00 4.59e-69 EMBL CAG46758 "CSK [Homo sapiens]" 100.00 450 100.00 100.00 4.59e-69 GB AAA18766 "Csk [Mus musculus]" 100.00 450 98.11 100.00 3.94e-68 GB AAH18394 "C-src tyrosine kinase [Mus musculus]" 100.00 450 98.11 100.00 6.51e-68 GB AAH52006 "C-src tyrosine kinase [Mus musculus]" 100.00 450 98.11 100.00 6.51e-68 GB AAH98863 "C-src tyrosine kinase [Rattus norvegicus]" 100.00 450 98.11 100.00 6.79e-68 GB AAI04848 "C-src tyrosine kinase [Homo sapiens]" 100.00 450 100.00 100.00 4.59e-69 PRF 1709363A "protein Tyr kinase CSK" 100.00 450 98.11 100.00 6.79e-68 REF NP_001025210 "tyrosine-protein kinase CSK [Rattus norvegicus]" 100.00 450 98.11 100.00 6.79e-68 REF NP_001068865 "tyrosine-protein kinase CSK [Bos taurus]" 100.00 450 99.06 99.06 7.56e-68 REF NP_001120662 "tyrosine-protein kinase CSK [Homo sapiens]" 100.00 450 100.00 100.00 4.59e-69 REF NP_001177102 "c-src tyrosine kinase [Sus scrofa]" 100.00 450 98.11 99.06 2.45e-67 REF NP_001248565 "tyrosine-protein kinase CSK [Macaca mulatta]" 100.00 450 100.00 100.00 4.30e-69 SP P32577 "RecName: Full=Tyrosine-protein kinase CSK; AltName: Full=C-Src kinase [Rattus norvegicus]" 100.00 450 98.11 100.00 6.79e-68 SP P41240 "RecName: Full=Tyrosine-protein kinase CSK; AltName: Full=C-Src kinase; AltName: Full=Protein-tyrosine kinase CYL [Homo sapiens]" 100.00 450 100.00 100.00 4.59e-69 SP P41241 "RecName: Full=Tyrosine-protein kinase CSK; AltName: Full=C-Src kinase; AltName: Full=Protein-tyrosine kinase MPK-2; AltName: Fu" 100.00 450 98.11 100.00 6.51e-68 SP Q0VBZ0 "RecName: Full=Tyrosine-protein kinase CSK; AltName: Full=C-Src kinase [Bos taurus]" 100.00 450 99.06 99.06 7.56e-68 TPG DAA17512 "TPA: tyrosine-protein kinase CSK [Bos taurus]" 100.00 450 99.06 99.06 7.56e-68 stop_ save_ ############# # Ligands # ############# save_CBP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-N-HYDROXY-ACETAMIDE _BMRB_code CBP _PDB_code CBP _Molecular_mass 425.883 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O1 O1 O . 0 . ? N2 N2 N . 0 . ? C3 C3 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? O9 O9 O . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? S12 S12 S . 0 . ? O13 O13 O . 0 . ? O14 O14 O . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? O21 O21 O . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? CL28 CL28 CL . 0 . ? HO1I HO1I H . 0 . ? HN21 HN21 H . 0 . ? HC51 HC51 H . 0 . ? HC52 HC52 H . 0 . ? HC71 HC71 H . 0 . ? HC72 HC72 H . 0 . ? HC81 HC81 H . 0 . ? HC82 HC82 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H161 H161 H . 0 . ? H171 H171 H . 0 . ? H191 H191 H . 0 . ? H201 H201 H . 0 . ? H231 H231 H . 0 . ? H241 H241 H . 0 . ? H261 H261 H . 0 . ? H271 H271 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O1 N2 ? ? SING O1 HO1I ? ? SING N2 C3 ? ? SING N2 HN21 ? ? DOUB C3 O4 ? ? SING C3 C5 ? ? SING C5 C6 ? ? SING C5 HC51 ? ? SING C5 HC52 ? ? SING C6 C7 ? ? SING C6 C11 ? ? SING C6 S12 ? ? SING C7 C8 ? ? SING C7 HC71 ? ? SING C7 HC72 ? ? SING C8 O9 ? ? SING C8 HC81 ? ? SING C8 HC82 ? ? SING O9 C10 ? ? SING C10 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C11 H111 ? ? SING C11 H112 ? ? DOUB S12 O13 ? ? DOUB S12 O14 ? ? SING S12 C15 ? ? DOUB C15 C16 ? ? SING C15 C20 ? ? SING C16 C17 ? ? SING C16 H161 ? ? DOUB C17 C18 ? ? SING C17 H171 ? ? SING C18 C19 ? ? SING C18 O21 ? ? DOUB C19 C20 ? ? SING C19 H191 ? ? SING C20 H201 ? ? SING O21 C22 ? ? DOUB C22 C23 ? ? SING C22 C27 ? ? SING C23 C24 ? ? SING C23 H231 ? ? DOUB C24 C25 ? ? SING C24 H241 ? ? SING C25 C26 ? ? SING C25 CL28 ? ? DOUB C26 C27 ? ? SING C26 H261 ? ? SING C27 H271 ? ? 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 $SH2_of_Csk Human 9606 Eukaryota Metazoa Homo sapiens $entity_CBP 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 $SH2_of_Csk 'recombinant technology' . . . . . $entity_CBP 'chemical synthesis' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SH2_of_Csk 0.8 mM 0.1 1.5 . $entity_CBP . mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_(example)_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC_(example) _Sample_label $sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.1 pH pressure 1 0.01 atm temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'SH2 of Csk' _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 77 5 LEU H H 8.252 0.02 1 2 77 5 LEU CA C 56.154 0.2 1 3 77 5 LEU CB C 41.786 0.2 1 4 77 5 LEU N N 123.629 0.1 1 5 78 6 SER H H 8.070 0.02 1 6 78 6 SER CA C 59.100 0.2 1 7 78 6 SER CB C 63.384 0.2 1 8 78 6 SER N N 114.548 0.1 1 9 79 7 LEU H H 7.885 0.02 1 10 79 7 LEU CA C 54.904 0.2 1 11 79 7 LEU CB C 42.300 0.2 1 12 79 7 LEU N N 122.114 0.1 1 13 80 8 MET H H 7.857 0.02 1 14 80 8 MET CA C 51.994 0.2 1 15 80 8 MET CB C 32.955 0.2 1 16 80 8 MET N N 116.880 0.1 1 17 81 9 PRO CA C 64.837 0.2 1 18 81 9 PRO CB C 32.101 0.2 1 19 82 10 TRP H H 5.618 0.02 1 20 82 10 TRP CA C 52.915 0.2 1 21 82 10 TRP CB C 30.206 0.2 1 22 82 10 TRP N N 108.635 0.1 1 23 83 11 PHE H H 7.841 0.02 1 24 83 11 PHE CA C 57.518 0.2 1 25 83 11 PHE CB C 39.134 0.2 1 26 83 11 PHE N N 124.254 0.1 1 27 84 12 HIS H H 8.786 0.02 1 28 84 12 HIS CA C 56.740 0.2 1 29 84 12 HIS CB C 33.831 0.2 1 30 84 12 HIS N N 125.553 0.1 1 31 85 13 GLY H H 5.187 0.02 1 32 85 13 GLY CA C 47.579 0.2 1 33 85 13 GLY N N 102.990 0.1 1 34 86 14 LYS H H 8.893 0.02 1 35 86 14 LYS CA C 56.170 0.2 1 36 86 14 LYS CB C 30.850 0.2 1 37 86 14 LYS N N 129.506 0.1 1 38 87 15 ILE H H 7.082 0.02 1 39 87 15 ILE CA C 59.671 0.2 1 40 87 15 ILE CB C 40.833 0.2 1 41 87 15 ILE N N 116.508 0.1 1 42 88 16 THR H H 8.747 0.02 1 43 88 16 THR CA C 61.186 0.2 1 44 88 16 THR CB C 71.860 0.2 1 45 88 16 THR N N 112.648 0.1 1 46 89 17 ARG H H 9.250 0.02 1 47 89 17 ARG CA C 60.337 0.2 1 48 89 17 ARG CB C 31.260 0.2 1 49 89 17 ARG N N 122.060 0.1 1 50 90 18 GLU H H 8.642 0.02 1 51 90 18 GLU CA C 60.172 0.2 1 52 90 18 GLU CB C 28.998 0.2 1 53 90 18 GLU N N 117.884 0.1 1 54 91 19 GLN H H 8.017 0.02 1 55 91 19 GLN CA C 58.874 0.2 1 56 91 19 GLN CB C 28.980 0.2 1 57 91 19 GLN N N 119.850 0.1 1 58 92 20 ALA H H 8.442 0.02 1 59 92 20 ALA CA C 55.097 0.2 1 60 92 20 ALA CB C 19.174 0.2 1 61 92 20 ALA N N 120.923 0.1 1 62 93 21 GLU H H 8.113 0.02 1 63 93 21 GLU CA C 60.629 0.2 1 64 93 21 GLU CB C 28.485 0.2 1 65 93 21 GLU N N 113.985 0.1 1 66 94 22 ARG H H 7.601 0.02 1 67 94 22 ARG CA C 58.449 0.2 1 68 94 22 ARG CB C 30.056 0.2 1 69 94 22 ARG N N 117.898 0.1 1 70 95 23 LEU H H 7.748 0.02 1 71 95 23 LEU CA C 56.832 0.2 1 72 95 23 LEU CB C 43.078 0.2 1 73 95 23 LEU N N 118.683 0.1 1 74 96 24 LEU H H 7.123 0.02 1 75 96 24 LEU CA C 52.696 0.2 1 76 96 24 LEU CB C 39.775 0.2 1 77 96 24 LEU N N 120.539 0.1 1 78 97 25 TYR H H 7.334 0.02 1 79 97 25 TYR CA C 56.171 0.2 1 80 97 25 TYR CB C 42.152 0.2 1 81 97 25 TYR N N 120.138 0.1 1 82 99 27 PRO CA C 63.657 0.2 1 83 99 27 PRO CB C 31.945 0.2 1 84 100 28 GLU H H 7.198 0.02 1 85 100 28 GLU CA C 56.002 0.2 1 86 100 28 GLU CB C 32.219 0.2 1 87 100 28 GLU N N 122.616 0.1 1 88 101 29 THR H H 8.691 0.02 1 89 101 29 THR CA C 65.533 0.2 1 90 101 29 THR CB C 68.940 0.2 1 91 101 29 THR N N 124.002 0.1 1 92 102 30 GLY H H 9.355 0.02 1 93 102 30 GLY CA C 45.743 0.2 1 94 102 30 GLY N N 113.856 0.1 1 95 103 31 LEU H H 8.148 0.02 1 96 103 31 LEU CA C 54.881 0.2 1 97 103 31 LEU CB C 44.608 0.2 1 98 103 31 LEU N N 127.245 0.1 1 99 104 32 PHE H H 8.381 0.02 1 100 104 32 PHE CA C 56.060 0.2 1 101 104 32 PHE CB C 45.092 0.2 1 102 104 32 PHE N N 122.854 0.1 1 103 105 33 LEU H H 9.179 0.02 1 104 105 33 LEU CA C 54.724 0.2 1 105 105 33 LEU CB C 45.054 0.2 1 106 105 33 LEU N N 113.624 0.1 1 107 106 34 VAL H H 9.450 0.02 1 108 106 34 VAL CA C 61.153 0.2 1 109 106 34 VAL CB C 35.537 0.2 1 110 106 34 VAL N N 119.713 0.1 1 111 107 35 ARG H H 9.317 0.02 1 112 107 35 ARG CA C 52.583 0.2 1 113 107 35 ARG CB C 34.736 0.2 1 114 107 35 ARG N N 122.714 0.1 1 115 108 36 GLU H H 8.396 0.02 1 116 108 36 GLU CA C 58.001 0.2 1 117 108 36 GLU CB C 30.647 0.2 1 118 108 36 GLU N N 121.298 0.1 1 119 109 37 SER H H 8.202 0.02 1 120 109 37 SER CA C 58.184 0.2 1 121 109 37 SER CB C 63.672 0.2 1 122 109 37 SER N N 118.249 0.1 1 123 110 38 THR H H 8.471 0.02 1 124 110 38 THR CA C 66.035 0.2 1 125 110 38 THR CB C 69.192 0.2 1 126 110 38 THR N N 124.335 0.1 1 127 111 39 ASN H H 10.585 0.02 1 128 111 39 ASN CA C 56.584 0.2 1 129 111 39 ASN CB C 39.539 0.2 1 130 111 39 ASN N N 122.449 0.1 1 131 112 40 TYR H H 8.849 0.02 1 132 112 40 TYR CA C 56.252 0.2 1 133 112 40 TYR CB C 32.670 0.2 1 134 112 40 TYR N N 126.245 0.1 1 135 113 41 PRO CA C 64.236 0.2 1 136 113 41 PRO CB C 31.482 0.2 1 137 114 42 GLY H H 8.936 0.02 1 138 114 42 GLY CA C 45.592 0.2 1 139 114 42 GLY N N 116.114 0.1 1 140 115 43 ASP H H 8.049 0.02 1 141 115 43 ASP CA C 53.544 0.2 1 142 115 43 ASP CB C 41.950 0.2 1 143 115 43 ASP N N 119.328 0.1 1 144 116 44 TYR H H 8.709 0.02 1 145 116 44 TYR CA C 56.871 0.2 1 146 116 44 TYR CB C 43.000 0.2 1 147 116 44 TYR N N 117.328 0.1 1 148 117 45 THR H H 9.725 0.02 1 149 117 45 THR CA C 62.070 0.2 1 150 117 45 THR CB C 70.820 0.2 1 151 117 45 THR N N 117.510 0.1 1 152 118 46 LEU H H 9.641 0.02 1 153 118 46 LEU CA C 53.820 0.2 1 154 118 46 LEU CB C 44.316 0.2 1 155 118 46 LEU N N 129.513 0.1 1 156 119 47 CYS H H 9.276 0.02 1 157 119 47 CYS CA C 56.588 0.2 1 158 119 47 CYS CB C 29.253 0.2 1 159 119 47 CYS N N 127.927 0.1 1 160 120 48 VAL H H 9.038 0.02 1 161 120 48 VAL CA C 59.078 0.2 1 162 120 48 VAL CB C 36.068 0.2 1 163 120 48 VAL N N 122.210 0.1 1 164 121 49 SER H H 8.936 0.02 1 165 121 49 SER CA C 57.349 0.2 1 166 121 49 SER CB C 64.403 0.2 1 167 121 49 SER N N 121.424 0.1 1 168 122 50 CYS H H 9.466 0.02 1 169 122 50 CYS CA C 60.800 0.2 1 170 122 50 CYS CB C 29.218 0.2 1 171 122 50 CYS N N 129.472 0.1 1 172 123 51 ASP H H 9.051 0.02 1 173 123 51 ASP CA C 55.962 0.2 1 174 123 51 ASP CB C 39.969 0.2 1 175 123 51 ASP N N 130.734 0.1 1 176 124 52 GLY H H 9.135 0.02 1 177 124 52 GLY CA C 45.497 0.2 1 178 124 52 GLY N N 103.727 0.1 1 179 125 53 LYS H H 7.872 0.02 1 180 125 53 LYS CA C 54.294 0.2 1 181 125 53 LYS CB C 35.248 0.2 1 182 125 53 LYS N N 120.882 0.1 1 183 126 54 VAL H H 8.304 0.02 1 184 126 54 VAL CA C 62.072 0.2 1 185 126 54 VAL CB C 33.009 0.2 1 186 126 54 VAL N N 119.918 0.1 1 187 127 55 GLU H H 8.925 0.02 1 188 127 55 GLU CA C 54.875 0.2 1 189 127 55 GLU CB C 30.830 0.2 1 190 127 55 GLU N N 127.983 0.1 1 191 128 56 HIS H H 8.073 0.02 1 192 128 56 HIS CA C 55.055 0.2 1 193 128 56 HIS CB C 33.400 0.2 1 194 128 56 HIS N N 121.610 0.1 1 195 129 57 TYR H H 10.012 0.02 1 196 129 57 TYR CA C 57.123 0.2 1 197 129 57 TYR CB C 40.779 0.2 1 198 129 57 TYR N N 122.443 0.1 1 199 130 58 ARG H H 9.428 0.02 1 200 130 58 ARG CA C 57.237 0.2 1 201 130 58 ARG CB C 30.705 0.2 1 202 130 58 ARG N N 125.985 0.1 1 203 131 59 ILE H H 9.433 0.02 1 204 131 59 ILE CA C 60.594 0.2 1 205 131 59 ILE CB C 37.998 0.2 1 206 131 59 ILE N N 127.919 0.1 1 207 132 60 MET H H 8.621 0.02 1 208 132 60 MET CA C 56.548 0.2 1 209 132 60 MET CB C 33.988 0.2 1 210 132 60 MET N N 125.903 0.1 1 211 133 61 TYR H H 8.915 0.02 1 212 133 61 TYR CA C 56.657 0.2 1 213 133 61 TYR CB C 39.355 0.2 1 214 133 61 TYR N N 126.026 0.1 1 215 134 62 HIS H H 7.974 0.02 1 216 134 62 HIS CA C 55.287 0.2 1 217 134 62 HIS CB C 37.483 0.2 1 218 134 62 HIS N N 118.332 0.1 1 219 135 63 ALA CA C 53.446 0.2 1 220 135 63 ALA CB C 16.506 0.2 1 221 136 64 SER H H 7.991 0.02 1 222 136 64 SER CA C 60.531 0.2 1 223 136 64 SER CB C 62.932 0.2 1 224 136 64 SER N N 106.319 0.1 1 225 137 65 LYS H H 7.911 0.02 1 226 137 65 LYS CA C 54.666 0.2 1 227 137 65 LYS CB C 36.907 0.2 1 228 137 65 LYS N N 120.462 0.1 1 229 138 66 LEU H H 9.038 0.02 1 230 138 66 LEU CA C 53.544 0.2 1 231 138 66 LEU CB C 46.206 0.2 1 232 138 66 LEU N N 119.205 0.1 1 233 139 67 SER H H 8.519 0.02 1 234 139 67 SER CA C 59.205 0.2 1 235 139 67 SER CB C 67.289 0.2 1 236 139 67 SER N N 112.133 0.1 1 237 140 68 ILE H H 9.795 0.02 1 238 140 68 ILE CA C 62.462 0.2 1 239 140 68 ILE CB C 39.781 0.2 1 240 140 68 ILE N N 125.136 0.1 1 241 141 69 ASP H H 8.185 0.02 1 242 141 69 ASP CA C 53.459 0.2 1 243 141 69 ASP CB C 42.099 0.2 1 244 141 69 ASP N N 118.613 0.1 1 245 142 70 GLU H H 8.514 0.02 1 246 142 70 GLU CA C 59.027 0.2 1 247 142 70 GLU CB C 27.834 0.2 1 248 142 70 GLU N N 114.294 0.1 1 249 143 71 GLU H H 8.514 0.02 1 250 143 71 GLU CA C 57.514 0.2 1 251 143 71 GLU CB C 32.406 0.2 1 252 143 71 GLU N N 118.524 0.1 1 253 144 72 VAL H H 9.644 0.02 1 254 144 72 VAL CA C 61.090 0.2 1 255 144 72 VAL CB C 32.821 0.2 1 256 144 72 VAL N N 123.438 0.1 1 257 145 73 TYR H H 8.265 0.02 1 258 145 73 TYR CA C 56.295 0.2 1 259 145 73 TYR CB C 42.231 0.2 1 260 145 73 TYR N N 126.694 0.1 1 261 146 74 PHE H H 9.345 0.02 1 262 146 74 PHE CA C 56.413 0.2 1 263 146 74 PHE CB C 43.985 0.2 1 264 146 74 PHE N N 117.502 0.1 1 265 147 75 GLU H H 8.987 0.02 1 266 147 75 GLU CA C 58.260 0.2 1 267 147 75 GLU CB C 31.113 0.2 1 268 147 75 GLU N N 118.805 0.1 1 269 148 76 ASN H H 7.568 0.02 1 270 148 76 ASN CA C 52.266 0.2 1 271 148 76 ASN CB C 40.451 0.2 1 272 148 76 ASN N N 108.513 0.1 1 273 149 77 LEU H H 9.042 0.02 1 274 149 77 LEU CA C 57.335 0.2 1 275 149 77 LEU CB C 43.702 0.2 1 276 149 77 LEU N N 118.057 0.1 1 277 150 78 MET H H 8.304 0.02 1 278 150 78 MET CA C 60.646 0.2 1 279 150 78 MET CB C 31.104 0.2 1 280 150 78 MET N N 119.382 0.1 1 281 151 79 GLN H H 8.343 0.02 1 282 151 79 GLN CA C 58.464 0.2 1 283 151 79 GLN CB C 29.728 0.2 1 284 151 79 GLN N N 118.776 0.1 1 285 152 80 LEU H H 6.771 0.02 1 286 152 80 LEU CA C 58.861 0.2 1 287 152 80 LEU CB C 41.777 0.2 1 288 152 80 LEU N N 121.766 0.1 1 289 153 81 VAL H H 8.027 0.02 1 290 153 81 VAL CA C 66.983 0.2 1 291 153 81 VAL CB C 31.468 0.2 1 292 153 81 VAL N N 120.123 0.1 1 293 154 82 GLU H H 8.233 0.02 1 294 154 82 GLU CA C 59.925 0.2 1 295 154 82 GLU CB C 29.505 0.2 1 296 154 82 GLU N N 121.281 0.1 1 297 155 83 HIS H H 7.756 0.02 1 298 155 83 HIS CA C 60.600 0.2 1 299 155 83 HIS CB C 30.460 0.2 1 300 155 83 HIS N N 119.397 0.1 1 301 156 84 TYR H H 7.492 0.02 1 302 156 84 TYR CA C 60.375 0.2 1 303 156 84 TYR CB C 37.705 0.2 1 304 156 84 TYR N N 115.680 0.1 1 305 157 85 THR H H 7.582 0.02 1 306 157 85 THR CA C 64.335 0.2 1 307 157 85 THR CB C 69.409 0.2 1 308 157 85 THR N N 115.796 0.1 1 309 158 86 SER H H 7.122 0.02 1 310 158 86 SER CA C 60.672 0.2 1 311 158 86 SER CB C 63.638 0.2 1 312 158 86 SER N N 116.513 0.1 1 313 159 87 ASP H H 7.478 0.02 1 314 159 87 ASP CA C 53.813 0.2 1 315 159 87 ASP CB C 44.495 0.2 1 316 159 87 ASP N N 119.626 0.1 1 317 160 88 ALA H H 8.302 0.02 1 318 160 88 ALA CA C 55.486 0.2 1 319 160 88 ALA CB C 18.271 0.2 1 320 160 88 ALA N N 124.323 0.1 1 321 161 89 ASP H H 8.091 0.02 1 322 161 89 ASP CA C 54.047 0.2 1 323 161 89 ASP CB C 40.200 0.2 1 324 161 89 ASP N N 111.232 0.1 1 325 162 90 GLY H H 8.285 0.02 1 326 162 90 GLY CA C 45.114 0.2 1 327 162 90 GLY N N 102.918 0.1 1 328 163 91 LEU H H 8.365 0.02 1 329 163 91 LEU CA C 54.315 0.2 1 330 163 91 LEU CB C 42.248 0.2 1 331 163 91 LEU N N 119.955 0.1 1 332 164 92 CYS H H 7.607 0.02 1 333 164 92 CYS CA C 58.606 0.2 1 334 164 92 CYS CB C 28.348 0.2 1 335 164 92 CYS N N 115.593 0.1 1 336 165 93 THR H H 7.174 0.02 1 337 165 93 THR CA C 59.653 0.2 1 338 165 93 THR CB C 68.954 0.2 1 339 165 93 THR N N 114.958 0.1 1 340 166 94 ARG H H 7.554 0.02 1 341 166 94 ARG CA C 56.410 0.2 1 342 166 94 ARG CB C 30.920 0.2 1 343 166 94 ARG N N 121.491 0.1 1 344 167 95 LEU H H 7.967 0.02 1 345 167 95 LEU CA C 54.516 0.2 1 346 167 95 LEU CB C 38.260 0.2 1 347 167 95 LEU N N 121.099 0.1 1 348 168 96 ILE H H 8.519 0.02 1 349 168 96 ILE CA C 62.790 0.2 1 350 168 96 ILE CB C 39.805 0.2 1 351 168 96 ILE N N 121.196 0.1 1 352 169 97 LYS H H 7.810 0.02 1 353 169 97 LYS CA C 52.712 0.2 1 354 169 97 LYS CB C 35.832 0.2 1 355 169 97 LYS N N 121.018 0.1 1 356 170 98 PRO CA C 61.435 0.2 1 357 170 98 PRO CB C 32.550 0.2 1 358 171 99 LYS H H 8.870 0.02 1 359 171 99 LYS CA C 53.856 0.2 1 360 171 99 LYS CB C 30.915 0.2 1 361 171 99 LYS N N 124.960 0.1 1 362 172 100 VAL H H 8.164 0.02 1 363 172 100 VAL CA C 62.416 0.2 1 364 172 100 VAL CB C 32.564 0.2 1 365 172 100 VAL N N 125.584 0.1 1 366 173 101 MET H H 8.213 0.02 1 367 173 101 MET CA C 56.378 0.2 1 368 173 101 MET CB C 32.183 0.2 1 369 173 101 MET N N 124.706 0.1 1 370 174 102 GLU H H 8.564 0.02 1 371 174 102 GLU CA C 56.461 0.2 1 372 174 102 GLU CB C 30.638 0.2 1 373 174 102 GLU N N 125.291 0.1 1 374 175 103 GLY H H 8.422 0.02 1 375 175 103 GLY CA C 45.030 0.2 1 376 175 103 GLY N N 110.584 0.1 1 377 176 104 THR H H 8.026 0.02 1 378 176 104 THR CA C 62.019 0.2 1 379 176 104 THR CB C 70.299 0.2 1 380 176 104 THR N N 114.274 0.1 1 381 177 105 VAL H H 8.215 0.02 1 382 177 105 VAL CA C 62.337 0.2 1 383 177 105 VAL CB C 32.922 0.2 1 384 177 105 VAL N N 123.113 0.1 1 385 178 106 ALA H H 7.996 0.02 1 386 178 106 ALA CA C 53.815 0.2 1 387 178 106 ALA CB C 20.363 0.2 1 388 178 106 ALA N N 133.701 0.1 1 stop_ save_