data_5288 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of Backbone 1H, 13C, and 15N Resonances of Human Grb7-SH2 Domain in Complex with a Phosphorylated Peptide Ligand ; _BMRB_accession_number 5288 _BMRB_flat_file_name bmr5288.str _Entry_type original _Submission_date 2002-02-14 _Accession_date 2002-02-14 _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 Brescoa Peter J. . 2 Ivancic Monika . . 3 Lyons Barbara A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 114 "13C chemical shifts" 198 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-08-23 original author . stop_ _Original_release_date 2002-08-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Assignment of Backbone 1H, 13C, and 15N Resonances of Human Grb7-SH2 Domain in Complex with a Phosphorylated Peptide Ligand ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22056596 _PubMed_ID 12061724 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brescoa Peter J. . 2 Ivancic Monika . . 3 Lyons Barbara A . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 23 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 77 _Page_last 78 _Year 2002 _Details . loop_ _Keyword 'Cell Signaling' 'Growth Factor Receptor Bound' 'NMR assignments' Protein 'Src homology 2' stop_ save_ ################################## # Molecular system description # ################################## save_system_Grb7 _Saveframe_category molecular_system _Mol_system_name 'Grb7 SH2 domain / phosphorylated peptide complex' _Abbreviation_common Grb7 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Grb7 SH2 domain' $Grb7 'phosphorylated peptide, pY1139' $pY1139 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state complex _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function 'Grb7:adapter protein, binds RTKs, up-regulated in subset of breast and esophageal cancers.' 'Downstream eff. of RTK cell signaling, upreg. in breast and esophageal cancer, involv. in cell spreading and migr.' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Grb7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'growth factor receptor bound protein 7' _Abbreviation_common Grb7 _Molecular_mass 13672 _Mol_thiol_state 'not reported' _Details ; Grb7 SH2 domain preferentially binds phosphorylated tyrosine ligands containing asparagine in the +2 position subsequent to the tyrosine. ; ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; GSPASGTSLSAAIHRTQLWF HGRISREESQRLIGQQGLVD GLFLVRESQRNPQGFVLSLC HLQKVKHYLILPSEEEGRLY FSMDDGQTRFTDLLQLVEFH QLNRGILPCLLRHCCTRVAL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PRO 4 ALA 5 SER 6 GLY 7 THR 8 SER 9 LEU 10 SER 11 ALA 12 ALA 13 ILE 14 HIS 15 ARG 16 THR 17 GLN 18 LEU 19 TRP 20 PHE 21 HIS 22 GLY 23 ARG 24 ILE 25 SER 26 ARG 27 GLU 28 GLU 29 SER 30 GLN 31 ARG 32 LEU 33 ILE 34 GLY 35 GLN 36 GLN 37 GLY 38 LEU 39 VAL 40 ASP 41 GLY 42 LEU 43 PHE 44 LEU 45 VAL 46 ARG 47 GLU 48 SER 49 GLN 50 ARG 51 ASN 52 PRO 53 GLN 54 GLY 55 PHE 56 VAL 57 LEU 58 SER 59 LEU 60 CYS 61 HIS 62 LEU 63 GLN 64 LYS 65 VAL 66 LYS 67 HIS 68 TYR 69 LEU 70 ILE 71 LEU 72 PRO 73 SER 74 GLU 75 GLU 76 GLU 77 GLY 78 ARG 79 LEU 80 TYR 81 PHE 82 SER 83 MET 84 ASP 85 ASP 86 GLY 87 GLN 88 THR 89 ARG 90 PHE 91 THR 92 ASP 93 LEU 94 LEU 95 GLN 96 LEU 97 VAL 98 GLU 99 PHE 100 HIS 101 GLN 102 LEU 103 ASN 104 ARG 105 GLY 106 ILE 107 LEU 108 PRO 109 CYS 110 LEU 111 LEU 112 ARG 113 HIS 114 CYS 115 CYS 116 THR 117 ARG 118 VAL 119 ALA 120 LEU stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 REF XP_001091846 'PREDICTED: similar to growth factor receptor-bound protein 7 isoform 3 [Macaca mulatta]' 99.17 532 99.16 100.00 4.09e-63 SWISS-PROT Q14451 'Growth factor receptor-bound protein 7 (GRB7 adapter protein) (Epidermal growth factor receptor GRB-7) (B47)' 98.33 532 100.00 100.00 4.09e-63 REF XP_001091612 'PREDICTED: similar to growth factor receptor-bound protein 7 isoform 1 [Macaca mulatta]' 99.17 532 99.16 100.00 4.09e-63 REF XP_001091728 'PREDICTED: similar to growth factor receptor-bound protein 7 isoform 2 [Macaca mulatta]' 99.17 532 99.16 100.00 4.09e-63 REF NP_001025173 'growth factor receptor-bound protein 7 [Homo sapiens]' 98.33 532 100.00 100.00 4.09e-63 REF NP_005301 'growth factor receptor-bound protein 7 [Homo sapiens]' 98.33 532 100.00 100.00 4.09e-63 GenBank AAP36681 'Homo sapiens growth factor receptor-bound protein 7 [synthetic construct]' 98.33 533 100.00 100.00 3.92e-63 GenBank AAX29563 'growth factor receptor-bound protein 7 [synthetic construct]' 98.33 533 100.00 100.00 3.92e-63 GenBank AAH06535 'Growth factor receptor-bound protein 7 [Homo sapiens]' 98.33 532 100.00 100.00 4.09e-63 GenBank AAP35332 'growth factor receptor-bound protein 7 [Homo sapiens]' 98.33 532 100.00 100.00 4.09e-63 DBJ BAF82804 'unnamed protein product [Homo sapiens]' 98.33 532 100.00 100.00 4.09e-63 GenBank AAG25938 'growth factor receptor-bound protein 7 [Homo sapiens]' 98.33 532 100.00 100.00 4.06e-63 DBJ BAD96569 'growth factor receptor-bound protein 7 variant [Homo sapiens]' 98.33 532 100.00 100.00 4.09e-63 DBJ BAD96590 'growth factor receptor-bound protein 7 variant [Homo sapiens]' 98.33 532 100.00 100.00 4.09e-63 DBJ BAA07827 'GRB-7 SH2 domain protein [Homo sapiens]' 98.33 532 100.00 100.00 4.06e-63 DBJ BAA29059 'grb7 protein [Homo sapiens]' 98.33 532 100.00 100.00 4.06e-63 PDB 1MW4 'Solution Structure Of The Human Grb7-Sh2 Domain In Complex With A 10 Amino Acid Peptide Py1139' 100.00 120 100.00 100.00 1.87e-63 PDB 2QMS 'Crystal Structure Of A Signaling Molecule' 100.00 120 100.00 100.00 1.87e-63 stop_ save_ save_pY1139 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'phosphorylated peptide, pY1139' _Abbreviation_common pY1139 _Molecular_mass . _Mol_thiol_state 'not reported' _Details . _Residue_count . _Mol_residue_sequence X loop_ _Residue_seq_code _Residue_label 1 PTR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PTR _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common O-PHOSPHOTYROSINE _BMRB_code . _PDB_code PTR _Standard_residue_derivative . _Molecular_mass 261.168 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 11:48:37 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO2P HO2P H . 0 . ? HO3P HO3P 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 N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HO2P ? ? SING O3P HO3P ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Fraction $Grb7 Human 9606 Eukaryota Metazoa . . cytoplasm $pY1139 . . . . . . . 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 $Grb7 'recombinant technology' . . . . . $pY1139 . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Grb7 0.8 mM '[U-98% 13C; U-98% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Grb7 0.8 mM '[U-98% 13C; U-98% 15N]' $pY1139 0.8 mM . stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Saveframe_category software _Name AZARA _Version . loop_ _Task 'data processing' 'assignment analysis' stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version . loop_ _Task 'data processing' 'assignment analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCOCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label . save_ save_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_EX-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 0.1 n/a temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details 'Chemical shift assignments for residues 1 and 2 were not obtained.' loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $EX-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Grb7 SH2 domain' _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 . 3 PRO CA C 63.5 0.1 1 2 . 3 PRO CB C 32.2 0.1 1 3 . 4 ALA H H 8.51 0.02 1 4 . 4 ALA CA C 52.8 0.1 1 5 . 4 ALA CB C 19.3 0.1 1 6 . 4 ALA N N 126.8 0.05 1 7 . 5 SER H H 8.36 0.02 1 8 . 5 SER CA C 58.6 0.1 1 9 . 5 SER CB C 64.1 0.1 1 10 . 5 SER N N 117.4 0.05 1 11 . 6 GLY H H 8.53 0.02 1 12 . 6 GLY CA C 45.8 0.1 1 13 . 6 GLY N N 113.2 0.05 1 14 . 7 THR H H 8.19 0.02 1 15 . 7 THR CA C 62.1 0.1 1 16 . 7 THR CB C 70.0 0.1 1 17 . 7 THR N N 115.9 0.05 1 18 . 8 SER H H 8.46 0.02 1 19 . 8 SER CA C 58.7 0.1 1 20 . 8 SER CB C 63.8 0.1 1 21 . 8 SER N N 120.7 0.05 1 22 . 9 LEU H H 8.48 0.02 1 23 . 9 LEU CA C 56.3 0.1 1 24 . 9 LEU CB C 42.2 0.1 1 25 . 9 LEU N N 126.9 0.05 1 26 . 10 SER H H 8.33 0.02 1 27 . 10 SER CA C 59.7 0.1 1 28 . 10 SER CB C 63.6 0.1 1 29 . 10 SER N N 117.4 0.05 1 30 . 11 ALA H H 8.18 0.02 1 31 . 11 ALA CA C 53.0 0.1 1 32 . 11 ALA CB C 19.1 0.1 1 33 . 11 ALA N N 126.9 0.05 1 34 . 12 ALA H H 8.03 0.02 1 35 . 12 ALA CA C 52.5 0.1 1 36 . 12 ALA CB C 19.2 0.1 1 37 . 12 ALA N N 123.6 0.05 1 38 . 13 ILE H H 8.09 0.02 1 39 . 13 ILE CA C 62.9 0.1 1 40 . 13 ILE CB C 38.7 0.1 1 41 . 13 ILE N N 122.2 0.05 1 42 . 14 HIS H H 7.17 0.02 1 43 . 14 HIS CA C 54.3 0.1 1 44 . 14 HIS CB C 30.8 0.1 1 45 . 14 HIS N N 114.6 0.05 1 46 . 15 ARG H H 8.49 0.02 1 47 . 15 ARG CA C 55.9 0.1 1 48 . 15 ARG CB C 30.0 0.1 1 49 . 15 ARG N N 123.1 0.05 1 50 . 16 THR H H 8.77 0.02 1 51 . 16 THR CA C 59.7 0.1 1 52 . 16 THR CB C 70.1 0.1 1 53 . 16 THR N N 119.7 0.05 1 54 . 17 GLN H H 8.26 0.02 1 55 . 17 GLN CA C 52.4 0.1 1 56 . 17 GLN CB C 30.5 0.1 1 57 . 17 GLN N N 125.8 0.05 1 58 . 18 LEU H H 8.40 0.02 1 59 . 18 LEU CA C 54.3 0.1 1 60 . 18 LEU CB C 47.2 0.1 1 61 . 18 LEU N N 131.8 0.05 1 62 . 19 TRP H H 8.94 0.02 1 63 . 19 TRP CA C 56.9 0.1 1 64 . 19 TRP N N 130.9 0.05 1 65 . 20 PHE H H 7.93 0.02 1 66 . 20 PHE CA C 57.4 0.1 1 67 . 20 PHE N N 118.6 0.05 1 68 . 21 HIS H H 7.09 0.02 1 69 . 21 HIS CA C 59.0 0.1 1 70 . 21 HIS CB C 30.1 0.1 1 71 . 21 HIS N N 119.9 0.05 1 72 . 22 GLY H H 8.45 0.02 1 73 . 22 GLY CA C 46.3 0.1 1 74 . 22 GLY N N 106.8 0.05 1 75 . 23 ARG H H 8.03 0.02 1 76 . 23 ARG CA C 59.8 0.1 1 77 . 23 ARG N N 123.5 0.05 1 78 . 24 ILE H H 8.33 0.02 1 79 . 24 ILE CA C 64.5 0.1 1 80 . 24 ILE N N 118.6 0.05 1 81 . 25 SER H H 8.59 0.02 1 82 . 25 SER CA C 62.6 0.1 1 83 . 25 SER CB C 63.9 0.1 1 84 . 25 SER N N 118.6 0.05 1 85 . 26 ARG H H 7.61 0.02 1 86 . 26 ARG CA C 59.2 0.1 1 87 . 26 ARG N N 119.6 0.05 1 88 . 27 GLU H H 7.02 0.02 1 89 . 27 GLU CA C 59.1 0.1 1 90 . 27 GLU N N 121.6 0.05 1 91 . 28 GLU H H 8.62 0.02 1 92 . 28 GLU CA C 62.5 0.1 1 93 . 28 GLU N N 124.7 0.05 1 94 . 29 SER H H 8.34 0.02 1 95 . 29 SER CA C 58.8 0.1 1 96 . 29 SER CB C 61.8 0.1 1 97 . 29 SER N N 118.2 0.05 1 98 . 30 GLN H H 8.62 0.02 1 99 . 30 GLN CA C 62.5 0.1 1 100 . 30 GLN N N 118.6 0.05 1 101 . 31 ARG H H 7.35 0.02 1 102 . 31 ARG CA C 54.0 0.1 1 103 . 31 ARG CB C 22.0 0.1 1 104 . 31 ARG N N 118.8 0.05 1 105 . 32 LEU H H 7.80 0.02 1 106 . 32 LEU CA C 58.2 0.1 1 107 . 32 LEU CB C 39.9 0.1 1 108 . 32 LEU N N 125.9 0.05 1 109 . 33 ILE H H 7.79 0.02 1 110 . 33 ILE CA C 65.4 0.1 1 111 . 33 ILE CB C 38.7 0.1 1 112 . 33 ILE N N 122.1 0.05 1 113 . 34 GLY H H 8.17 0.02 1 114 . 34 GLY CA C 47.3 0.1 1 115 . 34 GLY N N 109.1 0.05 1 116 . 35 GLN H H 8.35 0.02 1 117 . 35 GLN CA C 58.2 0.1 1 118 . 35 GLN CB C 32.8 0.1 1 119 . 35 GLN N N 124.0 0.05 1 120 . 36 GLN H H 8.52 0.02 1 121 . 36 GLN CA C 56.3 0.1 1 122 . 36 GLN CB C 28.2 0.1 1 123 . 36 GLN N N 118.7 0.05 1 124 . 37 GLY H H 7.53 0.02 1 125 . 37 GLY CA C 45.7 0.1 1 126 . 37 GLY N N 107.7 0.05 1 127 . 38 LEU H H 8.14 0.02 1 128 . 38 LEU CA C 56.1 0.1 1 129 . 38 LEU CB C 41.0 0.1 1 130 . 38 LEU N N 120.3 0.05 1 131 . 39 VAL H H 6.43 0.02 1 132 . 39 VAL CA C 61.1 0.1 1 133 . 39 VAL CB C 33.8 0.1 1 134 . 39 VAL N N 120.3 0.05 1 135 . 40 ASP H H 8.70 0.02 1 136 . 40 ASP CA C 55.3 0.1 1 137 . 40 ASP CB C 39.6 0.1 1 138 . 40 ASP N N 128.1 0.05 1 139 . 41 GLY H H 8.65 0.02 1 140 . 41 GLY CA C 45.5 0.1 1 141 . 41 GLY N N 104.6 0.05 1 142 . 42 LEU H H 8.20 0.02 1 143 . 42 LEU CA C 53.1 0.1 1 144 . 42 LEU N N 126.4 0.05 1 145 . 43 PHE H H 8.44 0.02 1 146 . 43 PHE CA C 55.8 0.1 1 147 . 43 PHE CB C 44.7 0.1 1 148 . 43 PHE N N 121.8 0.05 1 149 . 44 LEU H H 9.11 0.02 1 150 . 44 LEU CA C 54.6 0.1 1 151 . 44 LEU N N 116.8 0.05 1 152 . 45 VAL H H 9.51 0.02 1 153 . 45 VAL CA C 61.0 0.1 1 154 . 45 VAL N N 122.1 0.05 1 155 . 46 ARG H H 8.72 0.02 1 156 . 46 ARG CA C 56.4 0.1 1 157 . 46 ARG CB C 32.8 0.1 1 158 . 46 ARG N N 126.3 0.05 1 159 . 47 GLU H H 9.59 0.02 1 160 . 47 GLU CA C 57.2 0.1 1 161 . 47 GLU CB C 28.1 0.1 1 162 . 47 GLU N N 129.0 0.05 1 163 . 48 SER H H 8.64 0.02 1 164 . 48 SER CA C 58.2 0.1 1 165 . 48 SER CB C 66.5 0.1 1 166 . 48 SER N N 129.9 0.05 1 167 . 49 GLN H H 7.66 0.02 1 168 . 49 GLN CA C 57.7 0.1 1 169 . 49 GLN N N 119.3 0.05 1 170 . 50 ARG H H 9.04 0.02 1 171 . 50 ARG CA C 57.3 0.1 1 172 . 50 ARG CB C 28.9 0.1 1 173 . 50 ARG N N 131.1 0.05 1 174 . 51 ASN H H 7.45 0.02 1 175 . 51 ASN CA C 50.6 0.1 1 176 . 51 ASN CB C 39.8 0.1 1 177 . 51 ASN N N 118.2 0.05 1 178 . 52 PRO CA C 58.2 0.1 1 179 . 52 PRO CB C 28.2 0.1 1 180 . 53 GLN H H 7.55 0.02 1 181 . 53 GLN CA C 56.4 0.1 1 182 . 53 GLN CB C 28.9 0.1 1 183 . 53 GLN N N 119.2 0.05 1 184 . 54 GLY H H 8.01 0.02 1 185 . 54 GLY CA C 44.0 0.1 1 186 . 54 GLY N N 107.5 0.05 1 187 . 55 PHE H H 8.49 0.02 1 188 . 55 PHE CA C 57.0 0.1 1 189 . 55 PHE N N 131.0 0.05 1 190 . 56 VAL H H 9.24 0.02 1 191 . 56 VAL CA C 60.8 0.1 1 192 . 56 VAL CB C 29.2 0.1 1 193 . 56 VAL N N 123.5 0.05 1 194 . 57 LEU H H 9.53 0.02 1 195 . 57 LEU CA C 54.0 0.1 1 196 . 57 LEU CB C 44.9 0.1 1 197 . 57 LEU N N 131.6 0.05 1 198 . 58 SER H H 8.41 0.02 1 199 . 58 SER CA C 58.8 0.1 1 200 . 58 SER CB C 64.2 0.1 1 201 . 58 SER N N 121.3 0.05 1 202 . 59 LEU H H 9.12 0.02 1 203 . 59 LEU CA C 53.1 0.1 1 204 . 59 LEU CB C 47.6 0.1 1 205 . 59 LEU N N 127.0 0.05 1 206 . 60 CYS H H 8.46 0.02 1 207 . 60 CYS CA C 54.2 0.1 1 208 . 60 CYS CB C 20.1 0.1 1 209 . 60 CYS N N 122.2 0.05 1 210 . 61 HIS H H 8.32 0.02 1 211 . 61 HIS CA C 57.5 0.1 1 212 . 61 HIS N N 130.9 0.05 1 213 . 62 LEU H H 9.35 0.02 1 214 . 62 LEU CA C 55.6 0.1 1 215 . 62 LEU CB C 38.3 0.1 1 216 . 62 LEU N N 131.1 0.05 1 217 . 63 GLN H H 9.24 0.02 1 218 . 63 GLN CA C 58.1 0.1 1 219 . 63 GLN N N 110.4 0.05 1 220 . 64 LYS H H 8.97 0.02 1 221 . 64 LYS CA C 56.7 0.1 1 222 . 64 LYS CB C 34.9 0.1 1 223 . 64 LYS N N 128.0 0.05 1 224 . 65 VAL H H 8.21 0.02 1 225 . 65 VAL CA C 62.4 0.1 1 226 . 65 VAL N N 123.1 0.05 1 227 . 66 LYS H H 9.20 0.02 1 228 . 66 LYS CA C 54.5 0.1 1 229 . 66 LYS N N 131.0 0.05 1 230 . 67 HIS H H 7.64 0.02 1 231 . 67 HIS CA C 54.9 0.1 1 232 . 67 HIS N N 117.1 0.05 1 233 . 68 TYR H H 8.73 0.02 1 234 . 68 TYR CA C 56.3 0.1 1 235 . 68 TYR N N 127.4 0.05 1 236 . 69 LEU H H 9.62 0.02 1 237 . 69 LEU CA C 56.9 0.1 1 238 . 69 LEU CB C 44.8 0.1 1 239 . 69 LEU N N 118.3 0.05 1 240 . 70 ILE H H 9.80 0.02 1 241 . 70 ILE CA C 60.9 0.1 1 242 . 70 ILE CB C 36.7 0.1 1 243 . 70 ILE N N 122.9 0.05 1 244 . 71 LEU H H 9.58 0.02 1 245 . 71 LEU CA C 53.2 0.1 1 246 . 71 LEU CB C 34.4 0.1 1 247 . 71 LEU N N 125.8 0.05 1 248 . 72 PRO CA C 63.0 0.1 1 249 . 73 SER H H 8.84 0.02 1 250 . 73 SER CA C 57.3 0.1 1 251 . 73 SER CB C 66.2 0.1 1 252 . 73 SER N N 120.6 0.05 1 253 . 74 GLU H H 6.37 0.02 1 254 . 74 GLU CA C 54.0 0.1 1 255 . 74 GLU CB C 30.8 0.1 1 256 . 74 GLU N N 110.1 0.05 1 257 . 75 GLU H H 9.00 0.02 1 258 . 75 GLU CA C 57.0 0.1 1 259 . 75 GLU CB C 34.7 0.1 1 260 . 75 GLU N N 124.5 0.05 1 261 . 76 GLU H H 8.63 0.02 1 262 . 76 GLU CA C 54.7 0.1 1 263 . 76 GLU CB C 28.2 0.1 1 264 . 76 GLU N N 114.2 0.05 1 265 . 77 GLY H H 8.81 0.02 1 266 . 77 GLY CA C 45.6 0.1 1 267 . 77 GLY N N 107.3 0.05 1 268 . 78 ARG H H 7.94 0.02 1 269 . 78 ARG CA C 54.9 0.1 1 270 . 78 ARG CB C 32.0 0.1 1 271 . 78 ARG N N 123.7 0.05 1 272 . 79 LEU H H 8.22 0.02 1 273 . 79 LEU CA C 53.2 0.1 1 274 . 79 LEU CB C 44.0 0.1 1 275 . 79 LEU N N 128.1 0.05 1 276 . 80 TYR H H 9.02 0.02 1 277 . 80 TYR CA C 56.9 0.1 1 278 . 80 TYR N N 120.6 0.05 1 279 . 81 PHE H H 8.33 0.02 1 280 . 81 PHE CA C 58.8 0.1 1 281 . 81 PHE CB C 45.1 0.1 1 282 . 81 PHE N N 125.0 0.05 1 283 . 82 SER H H 8.29 0.02 1 284 . 82 SER CA C 58.3 0.1 1 285 . 82 SER CB C 64.0 0.1 1 286 . 82 SER N N 121.8 0.05 1 287 . 83 MET H H 8.02 0.02 1 288 . 83 MET CA C 55.1 0.1 1 289 . 83 MET CB C 27.8 0.1 1 290 . 83 MET N N 127.2 0.05 1 291 . 84 ASP H H 8.49 0.02 1 292 . 84 ASP CA C 52.7 0.1 1 293 . 84 ASP N N 128.4 0.05 1 294 . 85 ASP H H 9.02 0.02 1 295 . 85 ASP CA C 55.4 0.1 1 296 . 85 ASP CB C 39.4 0.1 1 297 . 85 ASP N N 119.7 0.05 1 298 . 86 GLY H H 8.62 0.02 1 299 . 86 GLY CA C 45.3 0.1 1 300 . 86 GLY N N 104.6 0.05 1 301 . 87 GLN H H 7.44 0.02 1 302 . 87 GLN CA C 59.0 0.1 1 303 . 87 GLN CB C 30.0 0.1 1 304 . 87 GLN N N 125.3 0.05 1 305 . 88 THR H H 7.37 0.02 1 306 . 88 THR CA C 61.3 0.1 1 307 . 88 THR CB C 69.1 0.1 1 308 . 88 THR N N 108.6 0.05 1 309 . 89 ARG H H 7.27 0.02 1 310 . 89 ARG CA C 54.2 0.1 1 311 . 89 ARG CB C 27.0 0.1 1 312 . 89 ARG N N 122.2 0.05 1 313 . 90 PHE H H 9.33 0.02 1 314 . 90 PHE CA C 55.7 0.1 1 315 . 90 PHE CB C 45.1 0.1 1 316 . 90 PHE N N 130.1 0.05 1 317 . 91 THR H H 7.64 0.02 1 318 . 91 THR CA C 59.8 0.1 1 319 . 91 THR CB C 66.8 0.1 1 320 . 91 THR N N 123.4 0.05 1 321 . 92 ASP H H 9.25 0.02 1 322 . 92 ASP CA C 60.3 0.1 1 323 . 92 ASP N N 123.7 0.05 1 324 . 93 LEU H H 8.89 0.02 1 325 . 93 LEU CA C 54.2 0.1 1 326 . 93 LEU N N 124.0 0.05 1 327 . 94 LEU H H 8.90 0.02 1 328 . 94 LEU CA C 54.7 0.1 1 329 . 94 LEU CB C 40.1 0.1 1 330 . 94 LEU N N 124.9 0.05 1 331 . 95 GLN H H 8.37 0.02 1 332 . 95 GLN CA C 58.0 0.1 1 333 . 95 GLN CB C 26.2 0.1 1 334 . 95 GLN N N 123.3 0.05 1 335 . 96 LEU H H 7.72 0.02 1 336 . 96 LEU CA C 54.3 0.1 1 337 . 96 LEU CB C 35.6 0.1 1 338 . 96 LEU N N 121.3 0.05 1 339 . 97 VAL H H 8.63 0.02 1 340 . 97 VAL CA C 62.3 0.1 1 341 . 97 VAL CB C 32.1 0.1 1 342 . 97 VAL N N 124.0 0.05 1 343 . 98 GLU H H 8.51 0.02 1 344 . 98 GLU CA C 56.3 0.1 1 345 . 98 GLU CB C 28.7 0.1 1 346 . 98 GLU N N 119.0 0.05 1 347 . 99 PHE H H 7.27 0.02 1 348 . 99 PHE CA C 59.9 0.1 1 349 . 99 PHE CB C 41.7 0.1 1 350 . 99 PHE N N 120.1 0.05 1 351 . 100 HIS H H 8.23 0.02 1 352 . 100 HIS CA C 52.5 0.1 1 353 . 100 HIS CB C 29.3 0.1 1 354 . 100 HIS N N 125.8 0.05 1 355 . 101 GLN H H 8.23 0.02 1 356 . 101 GLN CA C 57.6 0.1 1 357 . 101 GLN CB C 31.3 0.1 1 358 . 101 GLN N N 119.9 0.05 1 359 . 102 LEU H H 7.44 0.02 1 360 . 102 LEU CA C 59.7 0.1 1 361 . 102 LEU CB C 39.7 0.1 1 362 . 102 LEU N N 118.8 0.05 1 363 . 103 ASN H H 8.51 0.02 1 364 . 103 ASN CA C 52.9 0.1 1 365 . 103 ASN CB C 41.8 0.1 1 366 . 103 ASN N N 122.9 0.05 1 367 . 104 ARG H H 9.07 0.02 1 368 . 104 ARG CA C 56.3 0.1 1 369 . 104 ARG CB C 28.8 0.1 1 370 . 104 ARG N N 127.7 0.05 1 371 . 105 GLY H H 9.28 0.02 1 372 . 105 GLY CA C 46.3 0.1 1 373 . 105 GLY N N 112.4 0.05 1 374 . 106 ILE H H 10.76 0.02 1 375 . 106 ILE CA C 63.5 0.1 1 376 . 106 ILE N N 123.1 0.05 1 377 . 107 LEU H H 7.65 0.02 1 378 . 107 LEU CA C 53.4 0.1 1 379 . 107 LEU CB C 43.4 0.1 1 380 . 107 LEU N N 114.4 0.05 1 381 . 108 PRO CA C 66.3 0.1 1 382 . 108 PRO CB C 32.9 0.1 1 383 . 109 CYS H H 7.99 0.02 1 384 . 109 CYS CA C 55.5 0.1 1 385 . 109 CYS N N 127.2 0.05 1 386 . 110 LEU H H 8.89 0.02 1 387 . 110 LEU CB C 40.5 0.1 1 388 . 110 LEU N N 123.3 0.05 1 389 . 111 LEU H H 8.50 0.02 1 390 . 111 LEU CA C 55.7 0.1 1 391 . 111 LEU N N 123.4 0.05 1 392 . 112 ARG H H 8.95 0.02 1 393 . 112 ARG CA C 54.3 0.1 1 394 . 112 ARG N N 122.6 0.05 1 395 . 113 HIS H H 8.56 0.02 1 396 . 113 HIS CA C 57.0 0.1 1 397 . 113 HIS CB C 34.3 0.1 1 398 . 113 HIS N N 124.3 0.05 1 399 . 114 CYS H H 7.96 0.02 1 400 . 114 CYS CA C 54.0 0.1 1 401 . 114 CYS CB C 33.2 0.1 1 402 . 114 CYS N N 119.3 0.05 1 403 . 115 CYS H H 9.85 0.02 1 404 . 115 CYS CA C 58.7 0.1 1 405 . 115 CYS CB C 26.3 0.1 1 406 . 115 CYS N N 126.5 0.05 1 407 . 116 THR H H 8.77 0.02 1 408 . 116 THR CA C 62.5 0.1 1 409 . 116 THR CB C 69.8 0.1 1 410 . 116 THR N N 126.1 0.05 1 411 . 117 ARG H H 8.32 0.02 1 412 . 117 ARG CA C 56.2 0.1 1 413 . 117 ARG CB C 30.4 0.1 1 414 . 117 ARG N N 125.7 0.05 1 415 . 118 VAL H H 8.30 0.02 1 416 . 118 VAL CA C 62.5 0.1 1 417 . 118 VAL CB C 32.8 0.1 1 418 . 118 VAL N N 124.3 0.05 1 419 . 119 ALA H H 8.26 0.02 1 420 . 119 ALA CA C 52.2 0.1 1 421 . 119 ALA CB C 19.5 0.1 1 422 . 119 ALA N N 130.7 0.05 1 423 . 120 LEU H H 7.91 0.02 1 424 . 120 LEU CA C 56.9 0.1 1 425 . 120 LEU CB C 43.5 0.1 1 426 . 120 LEU N N 130.7 0.05 1 stop_ save_