data_18662 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of SH3 domain of growth arrest-specific protein 7 (GAS7)(fragment 1-60)from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR8574A ; _BMRB_accession_number 18662 _BMRB_flat_file_name bmr18662.str _Entry_type original _Submission_date 2012-08-15 _Accession_date 2012-08-15 _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 Yang Yunhuang . . 2 Ramelot Theresa A. . 3 Dan Lee . . 4 Kohan Eitan . . 5 Janjua Haleema . . 6 Xiao Rong . . 7 Acton Thomas . . 8 Everett John K. . 9 Montelione Gaetano T. . 10 Kennedy Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 357 "13C chemical shifts" 266 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-10-09 original author . stop_ _Original_release_date 2012-10-09 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of SH3 domain of growth arrest-specific protein 7 (GAS7) (fragment 1-60)from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR8574A' _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 Yang Yunhuang . . 2 Ramelot Theresa A. . 3 Dan Lee . . 4 Kohan Eitan . . 5 Janjua Haleema . . 6 Xiao Rong . . 7 Acton Thomas . . 8 Everett John K. . 9 Montelione Gaetano T. . 10 Kennedy Michael A. . stop_ _Journal_abbreviation 'To be published' _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 . loop_ _Keyword GAS7 NESG 'NMR structure' SH3 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SH3_domain_of_GAS7 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SH3_domain_of_GAS7 $SH3_domain_of_GAS7 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_SH3_domain_of_GAS7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SH3_domain_of_GAS7 _Molecular_mass 6718.633 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; MSGARCRTLYPFSGERHGQG LRFAAGELITLLQVPDGGWW EGEKEDGLRGWFPASYVQLL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 GLY 4 4 ALA 5 5 ARG 6 6 CYS 7 7 ARG 8 8 THR 9 9 LEU 10 10 TYR 11 11 PRO 12 12 PHE 13 13 SER 14 14 GLY 15 15 GLU 16 16 ARG 17 17 HIS 18 18 GLY 19 19 GLN 20 20 GLY 21 21 LEU 22 22 ARG 23 23 PHE 24 24 ALA 25 25 ALA 26 26 GLY 27 27 GLU 28 28 LEU 29 29 ILE 30 30 THR 31 31 LEU 32 32 LEU 33 33 GLN 34 34 VAL 35 35 PRO 36 36 ASP 37 37 GLY 38 38 GLY 39 39 TRP 40 40 TRP 41 41 GLU 42 42 GLY 43 43 GLU 44 44 LYS 45 45 GLU 46 46 ASP 47 47 GLY 48 48 LEU 49 49 ARG 50 50 GLY 51 51 TRP 52 52 PHE 53 53 PRO 54 54 ALA 55 55 SER 56 56 TYR 57 57 VAL 58 58 GLN 59 59 LEU 60 60 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 2LX7 "Solution Nmr Structure Of Sh3 Domain Of Growth Arrest-Specific Protein 7 (Gas7) (Fragment 1-60) From Homo Sapiens, Northeast St" 100.00 60 100.00 100.00 1.10e-34 DBJ BAC21639 "hypothetical protein [Macaca fascicularis]" 100.00 476 100.00 100.00 6.25e-34 DBJ BAE89369 "unnamed protein product [Macaca fascicularis]" 100.00 476 100.00 100.00 6.25e-34 GB AAP92798 "hypothetical protein [Homo sapiens]" 100.00 476 100.00 100.00 5.83e-34 GB EAW90011 "growth arrest-specific 7, isoform CRA_a [Homo sapiens]" 100.00 476 100.00 100.00 5.83e-34 GB ELK03871 "Growth arrest-specific protein 7 [Pteropus alecto]" 100.00 102 100.00 100.00 1.57e-34 GB ELW53078 "Growth arrest-specific protein 7 [Tupaia chinensis]" 100.00 99 100.00 100.00 2.74e-34 REF NP_958839 "growth arrest-specific protein 7 isoform c [Homo sapiens]" 100.00 476 100.00 100.00 5.83e-34 REF XP_002747958 "PREDICTED: growth arrest-specific protein 7 isoform X1 [Callithrix jacchus]" 100.00 476 98.33 100.00 1.41e-33 REF XP_002827074 "PREDICTED: growth arrest-specific protein 7 [Pongo abelii]" 100.00 476 100.00 100.00 6.06e-34 REF XP_003274725 "PREDICTED: growth arrest-specific protein 7 isoform X1 [Nomascus leucogenys]" 100.00 476 100.00 100.00 5.83e-34 REF XP_003315707 "PREDICTED: LOW QUALITY PROTEIN: growth arrest-specific protein 7 [Pan troglodytes]" 100.00 476 100.00 100.00 5.89e-34 SP O60861 "RecName: Full=Growth arrest-specific protein 7; Short=GAS-7" 100.00 476 100.00 100.00 5.83e-34 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $SH3_domain_of_GAS7 Humans 9606 Eukaryota Metazoa Homo sapiens GAS7 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 $SH3_domain_of_GAS7 'recombinant technology' . Escherichia coli BL21(DE3)pMgK HR8574A-1-60-AV6HT.2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_sample _Saveframe_category sample _Sample_type solution _Details '0.262 mM HR8574A.005, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3_domain_of_GAS7 0.26 mM '[U-100% 13C; U-100% 15N]' NaN3 0.02 % 'natural abundance' DTT 10 mM 'natural abundance' CaCL2 5 mM 'natural abundance' NaCL 100 mM 'natural abundance' 'Proteinase Inhibitors' 1 x 'natural abundance' 'MES pH 6.5' 20 mM 'natural abundance' D2O 10 % 'natural abundance' DSS 50 uM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_NC5_sample _Saveframe_category sample _Sample_type solution _Details '0.45 mM HR8574A.006, U-15N/U-5%13C' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3_domain_of_GAS7 0.45 mM '[U-10% 13C; U-100% 15N]' NaN3 0.02 % 'natural abundance' DTT 10 mM 'natural abundance' CaCL2 5 mM 'natural abundance' NaCL 100 mM 'natural abundance' 'Proteinase Inhibitors' 1 x 'natural abundance' 'MES pH 6.5' 20 mM 'natural abundance' D2O 10 % 'natural abundance' DSS 50 uM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_NC_sample_in_D2O _Saveframe_category sample _Sample_type solution _Details '0.26 mM HR8574A.005, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3_domain_of_GAS7 0.26 mM '[U-100% 13C; U-100% 15N]' NaN3 0.02 % 'natural abundance' DTT 10 mM 'natural abundance' CaCL2 5 mM 'natural abundance' NaCL 100 mM 'natural abundance' 'Proteinase Inhibitors' 1 x 'natural abundance' 'MES pH 6.5' 20 mM 'natural abundance' DSS 50 uM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'refinemen,structure solution,geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'refinement,geometry optimization,structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis,refinement' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'data analysis,chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya, Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC_sample save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC_sample save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC_sample save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC_sample save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC_sample save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $NC_sample save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $NC_sample save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $NC_sample save_ save_4D_CC-NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '4D CC-NOESY' _Sample_label $NC_sample_in_D2O save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $NC_sample save_ save_3D_HN(CO)CA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $NC_sample save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $NC_sample save_ save_3D_C(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $NC_sample save_ save_3D_HBHA(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC_sample save_ save_3D_HCCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC_sample save_ save_3D_HCCH-COSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $NC_sample save_ save_3D_HNHA_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $NC_sample save_ save_3D_(H)CCH-TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $NC_sample_in_D2O save_ save_2D_1H-13C_HSQC-arom_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC-arom' _Sample_label $NC_sample save_ save_2D_1H-15N_HSQC-Histidine_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC-Histidine' _Sample_label $NC_sample save_ save_2D_1H-13C_HSQC_-_NC5_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC - NC5' _Sample_label $NC5_sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $NC_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SH3_domain_of_GAS7 _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 1 1 MET HA H 4.39 0.02 1 2 1 1 MET HB2 H 1.98 0.02 2 3 1 1 MET HB3 H 1.83 0.02 2 4 1 1 MET HG2 H 2.39 0.02 2 5 1 1 MET HG3 H 2.3 0.02 2 6 1 1 MET C C 175.6 0.2 1 7 1 1 MET CA C 55.4 0.2 1 8 1 1 MET CB C 33 0.2 1 9 1 1 MET CG C 31.9 0.2 1 10 1 1 MET CE C 17.1 0.2 1 11 2 2 SER H H 8.12 0.02 1 12 2 2 SER HA H 4.09 0.02 1 13 2 2 SER HB2 H 3.8 0.02 2 14 2 2 SER HB3 H 3.8 0.02 2 15 2 2 SER C C 175.2 0.2 1 16 2 2 SER CA C 59.4 0.2 1 17 2 2 SER CB C 63.3 0.2 1 18 2 2 SER N N 116.1 0.2 1 19 3 3 GLY H H 8.66 0.02 1 20 3 3 GLY HA2 H 4.15 0.02 2 21 3 3 GLY HA3 H 3.72 0.02 2 22 3 3 GLY C C 173.6 0.2 1 23 3 3 GLY CA C 45.3 0.2 1 24 3 3 GLY N N 112.9 0.2 1 25 4 4 ALA H H 7.95 0.02 1 26 4 4 ALA HA H 4.36 0.02 1 27 4 4 ALA HB H 1.4 0.02 1 28 4 4 ALA C C 176.3 0.2 1 29 4 4 ALA CA C 52.4 0.2 1 30 4 4 ALA CB C 19.8 0.2 1 31 4 4 ALA N N 123.3 0.2 1 32 5 5 ARG H H 8.47 0.02 1 33 5 5 ARG HA H 5.28 0.02 1 34 5 5 ARG HB2 H 1.77 0.02 2 35 5 5 ARG HB3 H 1.77 0.02 2 36 5 5 ARG HG2 H 1.76 0.02 2 37 5 5 ARG HG3 H 1.7 0.02 2 38 5 5 ARG HD2 H 3.14 0.02 2 39 5 5 ARG HD3 H 3.14 0.02 2 40 5 5 ARG C C 175.8 0.2 1 41 5 5 ARG CA C 54.7 0.2 1 42 5 5 ARG CB C 33.6 0.2 1 43 5 5 ARG CG C 27.7 0.2 1 44 5 5 ARG CD C 43.9 0.2 1 45 5 5 ARG N N 119.1 0.2 1 46 6 6 CYS H H 9.15 0.02 1 47 6 6 CYS HA H 5.38 0.02 1 48 6 6 CYS HB2 H 2.89 0.02 2 49 6 6 CYS HB3 H 2.51 0.02 2 50 6 6 CYS C C 170.6 0.2 1 51 6 6 CYS CA C 55.9 0.2 1 52 6 6 CYS CB C 33.1 0.2 1 53 6 6 CYS N N 115.9 0.2 1 54 7 7 ARG H H 8.79 0.02 1 55 7 7 ARG HA H 5.47 0.02 1 56 7 7 ARG HB2 H 1.61 0.02 2 57 7 7 ARG HB3 H 1.53 0.02 2 58 7 7 ARG HG2 H 1.5 0.02 2 59 7 7 ARG HG3 H 1.31 0.02 2 60 7 7 ARG HD2 H 3.09 0.02 2 61 7 7 ARG HD3 H 3.09 0.02 2 62 7 7 ARG C C 176.5 0.2 1 63 7 7 ARG CA C 53 0.2 1 64 7 7 ARG CB C 33.9 0.2 1 65 7 7 ARG CG C 27.4 0.2 1 66 7 7 ARG CD C 43.2 0.2 1 67 7 7 ARG N N 119.6 0.2 1 68 8 8 THR H H 9.14 0.02 1 69 8 8 THR HA H 4.29 0.02 1 70 8 8 THR HB H 4.16 0.02 1 71 8 8 THR HG1 H 6.06 0.02 1 72 8 8 THR HG2 H -0.19 0.02 1 73 8 8 THR C C 176.5 0.2 1 74 8 8 THR CA C 61.3 0.2 1 75 8 8 THR CB C 70 0.2 1 76 8 8 THR CG2 C 22 0.2 1 77 8 8 THR N N 116.9 0.2 1 78 9 9 LEU H H 9.34 0.02 1 79 9 9 LEU HA H 4.09 0.02 1 80 9 9 LEU HB2 H 0.87 0.02 2 81 9 9 LEU HB3 H 0.53 0.02 2 82 9 9 LEU HG H 1.24 0.02 1 83 9 9 LEU HD1 H 0.66 0.02 2 84 9 9 LEU HD2 H 0.63 0.02 2 85 9 9 LEU C C 175.7 0.2 1 86 9 9 LEU CA C 55.5 0.2 1 87 9 9 LEU CB C 43.9 0.2 1 88 9 9 LEU CG C 26.8 0.2 1 89 9 9 LEU CD1 C 25.4 0.2 2 90 9 9 LEU CD2 C 22.1 0.2 2 91 9 9 LEU N N 124.1 0.2 1 92 10 10 TYR H H 7.21 0.02 1 93 10 10 TYR HA H 5.05 0.02 1 94 10 10 TYR HB2 H 3.23 0.02 2 95 10 10 TYR HB3 H 2.14 0.02 2 96 10 10 TYR HD1 H 6.64 0.02 3 97 10 10 TYR HD2 H 6.64 0.02 3 98 10 10 TYR HE1 H 6.69 0.02 3 99 10 10 TYR HE2 H 6.69 0.02 3 100 10 10 TYR CA C 53 0.2 1 101 10 10 TYR CB C 40.7 0.2 1 102 10 10 TYR CD1 C 133.9 0.2 3 103 10 10 TYR CD2 C 133.9 0.2 3 104 10 10 TYR CE1 C 117.7 0.2 3 105 10 10 TYR CE2 C 117.7 0.2 3 106 10 10 TYR N N 115.2 0.2 1 107 11 11 PRO HA H 4.78 0.02 1 108 11 11 PRO HB2 H 2.49 0.02 2 109 11 11 PRO HB3 H 2.12 0.02 2 110 11 11 PRO HG2 H 2.25 0.02 2 111 11 11 PRO HG3 H 2.21 0.02 2 112 11 11 PRO HD2 H 3.93 0.02 2 113 11 11 PRO HD3 H 3.85 0.02 2 114 11 11 PRO C C 175.7 0.2 1 115 11 11 PRO CA C 62.4 0.2 1 116 11 11 PRO CB C 32.7 0.2 1 117 11 11 PRO CG C 27.5 0.2 1 118 11 11 PRO CD C 50.1 0.2 1 119 12 12 PHE H H 8.59 0.02 1 120 12 12 PHE HA H 5.12 0.02 1 121 12 12 PHE HB2 H 2.87 0.02 2 122 12 12 PHE HB3 H 1.54 0.02 2 123 12 12 PHE HD1 H 7.5 0.02 3 124 12 12 PHE HD2 H 7.5 0.02 3 125 12 12 PHE HE1 H 7.71 0.02 3 126 12 12 PHE HE2 H 7.71 0.02 3 127 12 12 PHE HZ H 7.61 0.02 1 128 12 12 PHE C C 174.9 0.2 1 129 12 12 PHE CA C 56.6 0.2 1 130 12 12 PHE CB C 43.3 0.2 1 131 12 12 PHE CD1 C 133.2 0.2 3 132 12 12 PHE CD2 C 133.2 0.2 3 133 12 12 PHE CE1 C 131.8 0.2 3 134 12 12 PHE CE2 C 131.8 0.2 3 135 12 12 PHE CZ C 130 0.2 1 136 12 12 PHE N N 119.8 0.2 1 137 13 13 SER H H 8.41 0.02 1 138 13 13 SER HA H 4.23 0.02 1 139 13 13 SER HB2 H 3.9 0.02 2 140 13 13 SER HB3 H 3.79 0.02 2 141 13 13 SER CA C 58.4 0.2 1 142 13 13 SER CB C 64 0.2 1 143 13 13 SER N N 121.6 0.2 1 144 14 14 GLY H H 5.12 0.02 1 145 14 14 GLY HA2 H 3.78 0.02 2 146 14 14 GLY HA3 H 3.23 0.02 2 147 14 14 GLY C C 172.8 0.2 1 148 14 14 GLY CA C 45.7 0.2 1 149 14 14 GLY N N 106.8 0.2 1 150 15 15 GLU H H 7.63 0.02 1 151 15 15 GLU HA H 4.19 0.02 1 152 15 15 GLU HB2 H 2.03 0.02 2 153 15 15 GLU HB3 H 1.89 0.02 2 154 15 15 GLU HG2 H 2.2 0.02 2 155 15 15 GLU HG3 H 2.2 0.02 2 156 15 15 GLU C C 176 0.2 1 157 15 15 GLU CA C 57.3 0.2 1 158 15 15 GLU CB C 30.4 0.2 1 159 15 15 GLU CG C 36.3 0.2 1 160 15 15 GLU N N 118.5 0.2 1 161 16 16 ARG H H 8.05 0.02 1 162 16 16 ARG HA H 3.99 0.02 1 163 16 16 ARG HB2 H 2.02 0.02 2 164 16 16 ARG HB3 H 2.02 0.02 2 165 16 16 ARG HG2 H 1.51 0.02 2 166 16 16 ARG HG3 H 1.51 0.02 2 167 16 16 ARG HD2 H 3.1 0.02 2 168 16 16 ARG HD3 H 3.1 0.02 2 169 16 16 ARG HE H 7.15 0.02 1 170 16 16 ARG C C 174.5 0.2 1 171 16 16 ARG CA C 57 0.2 1 172 16 16 ARG CB C 29.6 0.2 1 173 16 16 ARG CG C 27.8 0.2 1 174 16 16 ARG CD C 43.1 0.2 1 175 16 16 ARG N N 115.3 0.2 1 176 16 16 ARG NE N 83.1 0.2 1 177 17 17 HIS H H 7.97 0.02 1 178 17 17 HIS HA H 4.09 0.02 1 179 17 17 HIS HB2 H 2.57 0.02 2 180 17 17 HIS HB3 H 2.39 0.02 2 181 17 17 HIS HD2 H 7.01 0.02 1 182 17 17 HIS HE1 H 7.91 0.02 1 183 17 17 HIS C C 175.5 0.2 1 184 17 17 HIS CA C 56.8 0.2 1 185 17 17 HIS CB C 32.3 0.2 1 186 17 17 HIS CD2 C 119.6 0.2 1 187 17 17 HIS CE1 C 138.5 0.2 1 188 17 17 HIS N N 119.6 0.2 1 189 17 17 HIS ND1 N 214.4 0.2 1 190 17 17 HIS NE2 N 176.9 0.2 1 191 18 18 GLY H H 8.34 0.02 1 192 18 18 GLY HA2 H 3.85 0.02 2 193 18 18 GLY HA3 H 3.85 0.02 2 194 18 18 GLY CA C 46.5 0.2 1 195 18 18 GLY N N 113.1 0.2 1 196 19 19 GLN HA H 4.77 0.02 1 197 19 19 GLN HB2 H 2.72 0.02 2 198 19 19 GLN HB3 H 2.72 0.02 2 199 19 19 GLN HG2 H 2.57 0.02 2 200 19 19 GLN HG3 H 2.46 0.02 2 201 19 19 GLN HE21 H 7.58 0.02 2 202 19 19 GLN HE22 H 6.91 0.02 2 203 19 19 GLN C C 176.1 0.2 1 204 19 19 GLN CA C 55 0.2 1 205 19 19 GLN CB C 29.7 0.2 1 206 19 19 GLN CG C 34.6 0.2 1 207 19 19 GLN NE2 N 112.2 0.2 1 208 20 20 GLY H H 8.24 0.02 1 209 20 20 GLY HA2 H 4.79 0.02 2 210 20 20 GLY HA3 H 4.16 0.02 2 211 20 20 GLY C C 173.7 0.2 1 212 20 20 GLY CA C 45.5 0.2 1 213 20 20 GLY N N 108.2 0.2 1 214 21 21 LEU H H 9.28 0.02 1 215 21 21 LEU HA H 4.59 0.02 1 216 21 21 LEU HB2 H 2.13 0.02 2 217 21 21 LEU HB3 H 1.13 0.02 2 218 21 21 LEU HG H 1.65 0.02 1 219 21 21 LEU HD1 H 0.91 0.02 2 220 21 21 LEU HD2 H 0.9 0.02 2 221 21 21 LEU C C 172.5 0.2 1 222 21 21 LEU CA C 53.5 0.2 1 223 21 21 LEU CB C 45 0.2 1 224 21 21 LEU CG C 27.1 0.2 1 225 21 21 LEU CD1 C 23.4 0.2 2 226 21 21 LEU CD2 C 25.8 0.2 2 227 21 21 LEU N N 128.1 0.2 1 228 22 22 ARG H H 7.62 0.02 1 229 22 22 ARG HA H 4.46 0.02 1 230 22 22 ARG HB2 H 1.65 0.02 2 231 22 22 ARG HB3 H 1.65 0.02 2 232 22 22 ARG HG2 H 1.63 0.02 2 233 22 22 ARG HG3 H 1.41 0.02 2 234 22 22 ARG HD2 H 3.15 0.02 2 235 22 22 ARG HD3 H 3.15 0.02 2 236 22 22 ARG C C 176.7 0.2 1 237 22 22 ARG CA C 54.8 0.2 1 238 22 22 ARG CB C 31.7 0.2 1 239 22 22 ARG CG C 27.3 0.2 1 240 22 22 ARG CD C 43.7 0.2 1 241 22 22 ARG N N 121.9 0.2 1 242 23 23 PHE H H 8.61 0.02 1 243 23 23 PHE HA H 4.84 0.02 1 244 23 23 PHE HB2 H 3.45 0.02 2 245 23 23 PHE HB3 H 3 0.02 2 246 23 23 PHE HD1 H 6.99 0.02 3 247 23 23 PHE HD2 H 6.99 0.02 3 248 23 23 PHE HE1 H 7.06 0.02 3 249 23 23 PHE HE2 H 7.06 0.02 3 250 23 23 PHE HZ H 7.5 0.02 1 251 23 23 PHE C C 175.3 0.2 1 252 23 23 PHE CA C 55.8 0.2 1 253 23 23 PHE CB C 40.6 0.2 1 254 23 23 PHE CD1 C 130.5 0.2 3 255 23 23 PHE CD2 C 130.5 0.2 3 256 23 23 PHE CE1 C 128.3 0.2 3 257 23 23 PHE CE2 C 128.3 0.2 3 258 23 23 PHE CZ C 131.8 0.2 1 259 23 23 PHE N N 117.2 0.2 1 260 24 24 ALA H H 9.38 0.02 1 261 24 24 ALA HA H 4.73 0.02 1 262 24 24 ALA HB H 1.54 0.02 1 263 24 24 ALA C C 178.1 0.2 1 264 24 24 ALA CA C 50.3 0.2 1 265 24 24 ALA CB C 20.6 0.2 1 266 24 24 ALA N N 125.2 0.2 1 267 25 25 ALA H H 8.65 0.02 1 268 25 25 ALA HA H 3.78 0.02 1 269 25 25 ALA HB H 1.14 0.02 1 270 25 25 ALA C C 177.8 0.2 1 271 25 25 ALA CA C 53.6 0.2 1 272 25 25 ALA CB C 19.1 0.2 1 273 25 25 ALA N N 121.9 0.2 1 274 26 26 GLY H H 8.42 0.02 1 275 26 26 GLY HA2 H 4.15 0.02 2 276 26 26 GLY HA3 H 3.5 0.02 2 277 26 26 GLY C C 174.6 0.2 1 278 26 26 GLY CA C 45.7 0.2 1 279 26 26 GLY N N 111.6 0.2 1 280 27 27 GLU H H 8.07 0.02 1 281 27 27 GLU HA H 4.42 0.02 1 282 27 27 GLU HB2 H 2.02 0.02 2 283 27 27 GLU HB3 H 1.72 0.02 2 284 27 27 GLU HG2 H 2.26 0.02 2 285 27 27 GLU HG3 H 2.05 0.02 2 286 27 27 GLU C C 174.9 0.2 1 287 27 27 GLU CA C 56.9 0.2 1 288 27 27 GLU CB C 31.6 0.2 1 289 27 27 GLU CG C 37.9 0.2 1 290 27 27 GLU N N 120.7 0.2 1 291 28 28 LEU H H 8.55 0.02 1 292 28 28 LEU HA H 5.14 0.02 1 293 28 28 LEU HB2 H 1.68 0.02 2 294 28 28 LEU HB3 H 1.4 0.02 2 295 28 28 LEU HG H 1.61 0.02 1 296 28 28 LEU HD1 H 0.87 0.02 2 297 28 28 LEU HD2 H 0.78 0.02 2 298 28 28 LEU C C 176.5 0.2 1 299 28 28 LEU CA C 54 0.2 1 300 28 28 LEU CB C 43.3 0.2 1 301 28 28 LEU CG C 27.5 0.2 1 302 28 28 LEU CD1 C 25.2 0.2 2 303 28 28 LEU CD2 C 24.3 0.2 2 304 28 28 LEU N N 121.8 0.2 1 305 29 29 ILE H H 8.75 0.02 1 306 29 29 ILE HA H 4.41 0.02 1 307 29 29 ILE HB H 1.46 0.02 1 308 29 29 ILE HG12 H 0.74 0.02 2 309 29 29 ILE HG13 H 0.57 0.02 2 310 29 29 ILE HG2 H 0.51 0.02 1 311 29 29 ILE HD1 H -0.17 0.02 1 312 29 29 ILE C C 175.4 0.2 1 313 29 29 ILE CA C 59.1 0.2 1 314 29 29 ILE CB C 41.8 0.2 1 315 29 29 ILE CG1 C 27.8 0.2 1 316 29 29 ILE CG2 C 17.6 0.2 1 317 29 29 ILE CD1 C 13.3 0.2 1 318 29 29 ILE N N 123.5 0.2 1 319 30 30 THR H H 8.81 0.02 1 320 30 30 THR HA H 4.65 0.02 1 321 30 30 THR HB H 4.01 0.02 1 322 30 30 THR HG2 H 1.1 0.02 1 323 30 30 THR C C 174.4 0.2 1 324 30 30 THR CA C 62.4 0.2 1 325 30 30 THR CB C 69.6 0.2 1 326 30 30 THR CG2 C 21.5 0.2 1 327 30 30 THR N N 123.2 0.2 1 328 31 31 LEU H H 8.96 0.02 1 329 31 31 LEU HA H 4.28 0.02 1 330 31 31 LEU HB2 H 1.82 0.02 2 331 31 31 LEU HB3 H 0.91 0.02 2 332 31 31 LEU HG H 1.59 0.02 1 333 31 31 LEU HD1 H 0.56 0.02 2 334 31 31 LEU HD2 H 1.02 0.02 2 335 31 31 LEU C C 176.1 0.2 1 336 31 31 LEU CA C 56 0.2 1 337 31 31 LEU CB C 41.8 0.2 1 338 31 31 LEU CG C 27.6 0.2 1 339 31 31 LEU CD1 C 25.5 0.2 2 340 31 31 LEU CD2 C 25 0.2 2 341 31 31 LEU N N 127.4 0.2 1 342 32 32 LEU H H 9.19 0.02 1 343 32 32 LEU HA H 4.46 0.02 1 344 32 32 LEU HB2 H 1.35 0.02 2 345 32 32 LEU HB3 H 1.23 0.02 2 346 32 32 LEU HG H 1.44 0.02 1 347 32 32 LEU HD1 H 0.65 0.02 2 348 32 32 LEU HD2 H 0.74 0.02 2 349 32 32 LEU C C 177.4 0.2 1 350 32 32 LEU CA C 55.4 0.2 1 351 32 32 LEU CB C 43.6 0.2 1 352 32 32 LEU CG C 27.1 0.2 1 353 32 32 LEU CD1 C 25.3 0.2 2 354 32 32 LEU CD2 C 22.3 0.2 2 355 32 32 LEU N N 122.9 0.2 1 356 33 33 GLN H H 7.52 0.02 1 357 33 33 GLN HA H 4.55 0.02 1 358 33 33 GLN HB2 H 2.17 0.02 2 359 33 33 GLN HB3 H 1.78 0.02 2 360 33 33 GLN HG2 H 2.3 0.02 2 361 33 33 GLN HG3 H 2.23 0.02 2 362 33 33 GLN HE21 H 8.16 0.02 2 363 33 33 GLN HE22 H 7.13 0.02 2 364 33 33 GLN C C 173.8 0.2 1 365 33 33 GLN CA C 56.5 0.2 1 366 33 33 GLN CB C 33 0.2 1 367 33 33 GLN CG C 34.4 0.2 1 368 33 33 GLN N N 114.9 0.2 1 369 33 33 GLN NE2 N 115.6 0.2 1 370 34 34 VAL H H 8.55 0.02 1 371 34 34 VAL HA H 4.17 0.02 1 372 34 34 VAL HB H 1.34 0.02 1 373 34 34 VAL HG1 H -0.38 0.02 2 374 34 34 VAL HG2 H 0.49 0.02 2 375 34 34 VAL CA C 57.8 0.2 1 376 34 34 VAL CB C 31.7 0.2 1 377 34 34 VAL CG1 C 22 0.2 2 378 34 34 VAL CG2 C 19.4 0.2 2 379 34 34 VAL N N 115.7 0.2 1 380 35 35 PRO HA H 4.73 0.02 1 381 35 35 PRO HB2 H 2.46 0.02 2 382 35 35 PRO HB3 H 2.46 0.02 2 383 35 35 PRO HG2 H 2.61 0.02 2 384 35 35 PRO HG3 H 2.35 0.02 2 385 35 35 PRO HD2 H 4.08 0.02 2 386 35 35 PRO HD3 H 3.64 0.02 2 387 35 35 PRO C C 176.7 0.2 1 388 35 35 PRO CA C 63.2 0.2 1 389 35 35 PRO CB C 32.3 0.2 1 390 35 35 PRO CG C 27.4 0.2 1 391 35 35 PRO CD C 50.2 0.2 1 392 36 36 ASP H H 8.39 0.02 1 393 36 36 ASP HA H 4.83 0.02 1 394 36 36 ASP HB2 H 2.82 0.02 2 395 36 36 ASP HB3 H 2.72 0.02 2 396 36 36 ASP C C 177.7 0.2 1 397 36 36 ASP CA C 55.3 0.2 1 398 36 36 ASP CB C 41.2 0.2 1 399 36 36 ASP N N 117.6 0.2 1 400 37 37 GLY H H 8.79 0.02 1 401 37 37 GLY HA2 H 4.59 0.02 2 402 37 37 GLY HA3 H 3.89 0.02 2 403 37 37 GLY C C 175.8 0.2 1 404 37 37 GLY CA C 45.5 0.2 1 405 37 37 GLY N N 109.7 0.2 1 406 38 38 GLY H H 9.25 0.02 1 407 38 38 GLY HA2 H 4.14 0.02 2 408 38 38 GLY HA3 H 3.5 0.02 2 409 38 38 GLY C C 174 0.2 1 410 38 38 GLY CA C 45.6 0.2 1 411 38 38 GLY N N 108.8 0.2 1 412 39 39 TRP H H 8.27 0.02 1 413 39 39 TRP HA H 4.97 0.02 1 414 39 39 TRP HB2 H 3.17 0.02 2 415 39 39 TRP HB3 H 2.97 0.02 2 416 39 39 TRP HD1 H 7.14 0.02 1 417 39 39 TRP HE1 H 10.15 0.02 1 418 39 39 TRP HE3 H 7.24 0.02 1 419 39 39 TRP HZ2 H 7.49 0.02 1 420 39 39 TRP HZ3 H 6.81 0.02 1 421 39 39 TRP HH2 H 7.27 0.02 1 422 39 39 TRP C C 174.4 0.2 1 423 39 39 TRP CA C 56.7 0.2 1 424 39 39 TRP CB C 31.3 0.2 1 425 39 39 TRP CD1 C 127.1 0.2 1 426 39 39 TRP CE3 C 120.5 0.2 1 427 39 39 TRP CZ2 C 114.7 0.2 1 428 39 39 TRP CZ3 C 120.8 0.2 1 429 39 39 TRP CH2 C 124.2 0.2 1 430 39 39 TRP N N 122.2 0.2 1 431 39 39 TRP NE1 N 129.9 0.2 1 432 40 40 TRP H H 8.84 0.02 1 433 40 40 TRP HA H 5.26 0.02 1 434 40 40 TRP HB2 H 2.95 0.02 2 435 40 40 TRP HB3 H 2.35 0.02 2 436 40 40 TRP HD1 H 7.42 0.02 1 437 40 40 TRP HE1 H 9.41 0.02 1 438 40 40 TRP HE3 H 7.38 0.02 1 439 40 40 TRP HZ2 H 7.31 0.02 1 440 40 40 TRP HZ3 H 6.83 0.02 1 441 40 40 TRP HH2 H 7.07 0.02 1 442 40 40 TRP C C 172.1 0.2 1 443 40 40 TRP CA C 52.8 0.2 1 444 40 40 TRP CB C 34.3 0.2 1 445 40 40 TRP CD1 C 123.7 0.2 1 446 40 40 TRP CE3 C 120.9 0.2 1 447 40 40 TRP CZ2 C 114.1 0.2 1 448 40 40 TRP CZ3 C 121.6 0.2 1 449 40 40 TRP CH2 C 124.2 0.2 1 450 40 40 TRP N N 124.6 0.2 1 451 40 40 TRP NE1 N 127.3 0.2 1 452 41 41 GLU H H 8.01 0.02 1 453 41 41 GLU HA H 4.31 0.02 1 454 41 41 GLU HB2 H 1.33 0.02 2 455 41 41 GLU HB3 H -0.98 0.02 2 456 41 41 GLU HG2 H 1.57 0.02 2 457 41 41 GLU HG3 H 0.73 0.02 2 458 41 41 GLU C C 176.9 0.2 1 459 41 41 GLU CA C 53.2 0.2 1 460 41 41 GLU CB C 32 0.2 1 461 41 41 GLU CG C 35.9 0.2 1 462 41 41 GLU N N 120.3 0.2 1 463 42 42 GLY H H 9.13 0.02 1 464 42 42 GLY HA2 H 4.99 0.02 2 465 42 42 GLY HA3 H 3.73 0.02 2 466 42 42 GLY C C 169.2 0.2 1 467 42 42 GLY CA C 45.6 0.2 1 468 42 42 GLY N N 113.8 0.2 1 469 43 43 GLU H H 8.99 0.02 1 470 43 43 GLU HA H 5.54 0.02 1 471 43 43 GLU HB2 H 1.92 0.02 2 472 43 43 GLU HB3 H 1.92 0.02 2 473 43 43 GLU HG2 H 2.41 0.02 2 474 43 43 GLU HG3 H 2.03 0.02 2 475 43 43 GLU C C 176.2 0.2 1 476 43 43 GLU CA C 54 0.2 1 477 43 43 GLU CB C 35 0.2 1 478 43 43 GLU CG C 36.3 0.2 1 479 43 43 GLU N N 117.6 0.2 1 480 44 44 LYS H H 9.14 0.02 1 481 44 44 LYS HA H 4.78 0.02 1 482 44 44 LYS HB2 H 2.31 0.02 2 483 44 44 LYS HB3 H 2.31 0.02 2 484 44 44 LYS HG2 H 1.79 0.02 2 485 44 44 LYS HG3 H 1.39 0.02 2 486 44 44 LYS HD2 H 2.05 0.02 2 487 44 44 LYS HD3 H 1.87 0.02 2 488 44 44 LYS HE2 H 3.19 0.02 2 489 44 44 LYS HE3 H 3.12 0.02 2 490 44 44 LYS C C 178.4 0.2 1 491 44 44 LYS CA C 56.1 0.2 1 492 44 44 LYS CB C 34.1 0.2 1 493 44 44 LYS CG C 26.6 0.2 1 494 44 44 LYS CD C 29.6 0.2 1 495 44 44 LYS CE C 42 0.2 1 496 44 44 LYS N N 124.7 0.2 1 497 45 45 GLU H H 9.37 0.02 1 498 45 45 GLU HA H 4.07 0.02 1 499 45 45 GLU HB2 H 2.15 0.02 2 500 45 45 GLU HB3 H 2.15 0.02 2 501 45 45 GLU HG2 H 2.49 0.02 2 502 45 45 GLU HG3 H 2.31 0.02 2 503 45 45 GLU C C 176.8 0.2 1 504 45 45 GLU CA C 59.5 0.2 1 505 45 45 GLU CB C 29.9 0.2 1 506 45 45 GLU CG C 37.3 0.2 1 507 45 45 GLU N N 121.7 0.2 1 508 46 46 ASP H H 7.82 0.02 1 509 46 46 ASP HA H 4.51 0.02 1 510 46 46 ASP HB2 H 3.08 0.02 2 511 46 46 ASP HB3 H 2.63 0.02 2 512 46 46 ASP C C 177.3 0.2 1 513 46 46 ASP CA C 53.5 0.2 1 514 46 46 ASP CB C 40.2 0.2 1 515 46 46 ASP N N 115.4 0.2 1 516 47 47 GLY H H 8.06 0.02 1 517 47 47 GLY HA2 H 4.34 0.02 2 518 47 47 GLY HA3 H 3.7 0.02 2 519 47 47 GLY C C 174.7 0.2 1 520 47 47 GLY CA C 45 0.2 1 521 47 47 GLY N N 108.1 0.2 1 522 48 48 LEU H H 7.9 0.02 1 523 48 48 LEU HA H 4.31 0.02 1 524 48 48 LEU HB2 H 1.84 0.02 2 525 48 48 LEU HB3 H 1.54 0.02 2 526 48 48 LEU HG H 1.71 0.02 1 527 48 48 LEU HD1 H 1.04 0.02 2 528 48 48 LEU HD2 H 1 0.02 2 529 48 48 LEU C C 175.7 0.2 1 530 48 48 LEU CA C 56.5 0.2 1 531 48 48 LEU CB C 41.9 0.2 1 532 48 48 LEU CG C 27.5 0.2 1 533 48 48 LEU CD1 C 24.9 0.2 2 534 48 48 LEU CD2 C 24 0.2 2 535 48 48 LEU N N 123.7 0.2 1 536 49 49 ARG H H 8.34 0.02 1 537 49 49 ARG HA H 5.77 0.02 1 538 49 49 ARG HB2 H 1.8 0.02 2 539 49 49 ARG HB3 H 1.8 0.02 2 540 49 49 ARG HG2 H 1.73 0.02 2 541 49 49 ARG HG3 H 1.58 0.02 2 542 49 49 ARG HD2 H 3.14 0.02 2 543 49 49 ARG HD3 H 3.06 0.02 2 544 49 49 ARG C C 176.3 0.2 1 545 49 49 ARG CA C 54.3 0.2 1 546 49 49 ARG CB C 35.1 0.2 1 547 49 49 ARG CG C 26.8 0.2 1 548 49 49 ARG CD C 44.2 0.2 1 549 49 49 ARG N N 120.7 0.2 1 550 50 50 GLY H H 8.71 0.02 1 551 50 50 GLY HA2 H 4.51 0.02 2 552 50 50 GLY HA3 H 4.39 0.02 2 553 50 50 GLY C C 171.2 0.2 1 554 50 50 GLY CA C 46.1 0.2 1 555 50 50 GLY N N 109.2 0.2 1 556 51 51 TRP H H 9.02 0.02 1 557 51 51 TRP HA H 5.77 0.02 1 558 51 51 TRP HB2 H 2.85 0.02 2 559 51 51 TRP HB3 H 2.85 0.02 2 560 51 51 TRP HD1 H 7.51 0.02 1 561 51 51 TRP HE1 H 10.03 0.02 1 562 51 51 TRP HE3 H 7.15 0.02 1 563 51 51 TRP HZ2 H 7.37 0.02 1 564 51 51 TRP HZ3 H 7.07 0.02 1 565 51 51 TRP HH2 H 6.98 0.02 1 566 51 51 TRP C C 177.2 0.2 1 567 51 51 TRP CA C 56.7 0.2 1 568 51 51 TRP CB C 31.3 0.2 1 569 51 51 TRP CD1 C 128.0 0.2 1 570 51 51 TRP CE3 C 119.8 0.2 1 571 51 51 TRP CZ2 C 115.2 0.2 1 572 51 51 TRP CZ3 C 121.2 0.2 1 573 51 51 TRP CH2 C 123.7 0.2 1 574 51 51 TRP N N 120.6 0.2 1 575 51 51 TRP NE1 N 130 0.2 1 576 52 52 PHE H H 9.07 0.02 1 577 52 52 PHE HA H 4.95 0.02 1 578 52 52 PHE HB2 H 3.34 0.02 2 579 52 52 PHE HB3 H 2.64 0.02 2 580 52 52 PHE HD1 H 7.06 0.02 3 581 52 52 PHE HD2 H 7.06 0.02 3 582 52 52 PHE HE1 H 7.06 0.02 3 583 52 52 PHE HE2 H 7.06 0.02 3 584 52 52 PHE HZ H 6.74 0.02 1 585 52 52 PHE CA C 55.6 0.2 1 586 52 52 PHE CB C 38.8 0.2 1 587 52 52 PHE CD1 C 133.7 0.2 3 588 52 52 PHE CD2 C 133.7 0.2 3 589 52 52 PHE CE1 C 130.5 0.2 3 590 52 52 PHE CE2 C 130.5 0.2 3 591 52 52 PHE CZ C 128.3 0.2 1 592 52 52 PHE N N 116.8 0.2 1 593 53 53 PRO HA H 3.66 0.02 1 594 53 53 PRO HB2 H 1.3 0.02 2 595 53 53 PRO HB3 H 1.14 0.02 2 596 53 53 PRO HG2 H 0.33 0.02 2 597 53 53 PRO HG3 H 0.21 0.02 2 598 53 53 PRO HD2 H 1.92 0.02 2 599 53 53 PRO HD3 H 1.83 0.02 2 600 53 53 PRO C C 177.7 0.2 1 601 53 53 PRO CA C 61.2 0.2 1 602 53 53 PRO CB C 30.7 0.2 1 603 53 53 PRO CG C 27.2 0.2 1 604 53 53 PRO CD C 49.9 0.2 1 605 54 54 ALA H H 7.69 0.02 1 606 54 54 ALA HA H 2.87 0.02 1 607 54 54 ALA HB H -0.4 0.02 1 608 54 54 ALA C C 178.2 0.2 1 609 54 54 ALA CA C 54.8 0.2 1 610 54 54 ALA CB C 16 0.2 1 611 54 54 ALA N N 129.5 0.2 1 612 55 55 SER H H 7.75 0.02 1 613 55 55 SER HA H 4.18 0.02 1 614 55 55 SER HB2 H 4.12 0.02 2 615 55 55 SER HB3 H 3.79 0.02 2 616 55 55 SER C C 175.5 0.2 1 617 55 55 SER CA C 59.4 0.2 1 618 55 55 SER CB C 63.3 0.2 1 619 55 55 SER N N 107.1 0.2 1 620 56 56 TYR H H 8.2 0.02 1 621 56 56 TYR HA H 4.8 0.02 1 622 56 56 TYR HB2 H 3.65 0.02 2 623 56 56 TYR HB3 H 3.57 0.02 2 624 56 56 TYR HD1 H 7.27 0.02 3 625 56 56 TYR HD2 H 7.27 0.02 3 626 56 56 TYR HE1 H 6.97 0.02 3 627 56 56 TYR HE2 H 6.97 0.02 3 628 56 56 TYR C C 175.1 0.2 1 629 56 56 TYR CA C 58.5 0.2 1 630 56 56 TYR CB C 37.5 0.2 1 631 56 56 TYR CD1 C 131.7 0.2 3 632 56 56 TYR CD2 C 131.7 0.2 3 633 56 56 TYR CE1 C 118.6 0.2 3 634 56 56 TYR CE2 C 118.6 0.2 3 635 56 56 TYR N N 121.4 0.2 1 636 57 57 VAL H H 7.47 0.02 1 637 57 57 VAL HA H 5.19 0.02 1 638 57 57 VAL HB H 1.7 0.02 1 639 57 57 VAL HG1 H 0.48 0.02 2 640 57 57 VAL HG2 H 1.21 0.02 2 641 57 57 VAL C C 173.3 0.2 1 642 57 57 VAL CA C 58.7 0.2 1 643 57 57 VAL CB C 36.4 0.2 1 644 57 57 VAL CG1 C 22.4 0.2 2 645 57 57 VAL CG2 C 18.4 0.2 2 646 57 57 VAL N N 109.3 0.2 1 647 58 58 GLN H H 8.77 0.02 1 648 58 58 GLN HA H 4.81 0.02 1 649 58 58 GLN HB2 H 1.95 0.02 2 650 58 58 GLN HB3 H 1.95 0.02 2 651 58 58 GLN HG2 H 2.35 0.02 2 652 58 58 GLN HG3 H 2.3 0.02 2 653 58 58 GLN HE21 H 7.64 0.02 2 654 58 58 GLN HE22 H 6.86 0.02 2 655 58 58 GLN C C 175.4 0.2 1 656 58 58 GLN CA C 53.6 0.2 1 657 58 58 GLN CB C 32.6 0.2 1 658 58 58 GLN CG C 33.6 0.2 1 659 58 58 GLN N N 119.7 0.2 1 660 58 58 GLN NE2 N 112.3 0.2 1 661 59 59 LEU H H 9 0.02 1 662 59 59 LEU HA H 4.3 0.02 1 663 59 59 LEU HB2 H 1.84 0.02 2 664 59 59 LEU HB3 H 1.76 0.02 2 665 59 59 LEU HG H 1.9 0.02 1 666 59 59 LEU HD1 H 1 0.02 2 667 59 59 LEU HD2 H 0.9 0.02 2 668 59 59 LEU C C 176.6 0.2 1 669 59 59 LEU CA C 56.7 0.2 1 670 59 59 LEU CB C 41.9 0.2 1 671 59 59 LEU CG C 27.9 0.2 1 672 59 59 LEU CD1 C 25.4 0.2 2 673 59 59 LEU CD2 C 24.3 0.2 2 674 59 59 LEU N N 128.9 0.2 1 675 60 60 LEU H H 8 0.02 1 676 60 60 LEU HA H 4.21 0.02 1 677 60 60 LEU HB2 H 1.56 0.02 2 678 60 60 LEU HB3 H 1.45 0.02 2 679 60 60 LEU HG H 1.51 0.02 1 680 60 60 LEU HD1 H 0.76 0.02 2 681 60 60 LEU HD2 H 0.79 0.02 2 682 60 60 LEU CA C 56.7 0.2 1 683 60 60 LEU CB C 42.9 0.2 1 684 60 60 LEU CG C 27.9 0.2 1 685 60 60 LEU CD1 C 25.9 0.2 2 686 60 60 LEU CD2 C 23.1 0.2 2 687 60 60 LEU N N 129.1 0.2 1 stop_ save_