data_16313 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of a Tubulin folding cofactor B obtained from Arabidopsis thaliana: Northeast Structural Genomics Consortium target AR3436A ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mani Rajeswari . . 2 Gurla Swapna V.T. . 3 Shastry Ritu . . 4 Foote Erica . . 5 Ciccosanti Colleen . . 6 Jiang Mei . . 7 Xiao Rong . . 8 Nair Rajesh . . 9 Everett John . . 10 Huang Yuanpeng . . 11 Acton Tom . . 12 Rost Burkhard . . 13 Montelione Gaetano . . stop_ _BMRB_accession_number 16313 _BMRB_flat_file_name bmr16313.str _Entry_type new _Submission_date 2009-05-22 _Accession_date 2009-05-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'This is a methods development target from the Northeast Structural Genomics Consortium. RMSD of the structure was calculated on only the core residues (13-26,29-37,57-63,67-73,77,88-95) as obtained from FindCore software (Ref: Snyder et al., Proteins: Structure, Function and Bioinformatics, Vol 59, 2005, 673-686).' loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 551 '13C chemical shifts' 366 '15N chemical shifts' 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-10-20 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Solution Structure of Tbulin folding Cofactor B obtained from Arabidopsis thaliana: Northeast Structural Genomics Consortium' _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 Mani Rajeswari . . 2 Gurla Swapna V.T. . 3 Shastry Ritu . . 4 Foote Erica . . 5 Ciccosanti Colleen . . 6 Jiang Mei . . 7 Xiao Rong . . 8 Nair Rajesh . . 9 Everett John . . 10 Huang Yuanpeng . . 11 Acton Tom . . 12 Rost Burkhard . . 13 Montelione Gaetano . . stop_ _Journal_abbreviation 'Not known' _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 PROTEIN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $AR3436A 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_AR3436A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AR3436A _Molecular_mass 10852.224 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MGHHHHHHSHGDDSVHLHIT HANLKSFSADARFSPQMSVE AVKEKLWKKCGTSVNSMALE LYDDSGSKVAVLSDDSRPLG FFSPFDGFRLHIIDLDP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 SER 10 HIS 11 GLY 12 ASP 13 ASP 14 SER 15 VAL 16 HIS 17 LEU 18 HIS 19 ILE 20 THR 21 HIS 22 ALA 23 ASN 24 LEU 25 LYS 26 SER 27 PHE 28 SER 29 ALA 30 ASP 31 ALA 32 ARG 33 PHE 34 SER 35 PRO 36 GLN 37 MET 38 SER 39 VAL 40 GLU 41 ALA 42 VAL 43 LYS 44 GLU 45 LYS 46 LEU 47 TRP 48 LYS 49 LYS 50 CYS 51 GLY 52 THR 53 SER 54 VAL 55 ASN 56 SER 57 MET 58 ALA 59 LEU 60 GLU 61 LEU 62 TYR 63 ASP 64 ASP 65 SER 66 GLY 67 SER 68 LYS 69 VAL 70 ALA 71 VAL 72 LEU 73 SER 74 ASP 75 ASP 76 SER 77 ARG 78 PRO 79 LEU 80 GLY 81 PHE 82 PHE 83 SER 84 PRO 85 PHE 86 ASP 87 GLY 88 PHE 89 ARG 90 LEU 91 HIS 92 ILE 93 ILE 94 ASP 95 LEU 96 ASP 97 PRO stop_ _Sequence_homology_query_date 2009-12-26 _Sequence_homology_query_revised_last_date 2009-10-24 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 2KJ6 "Nmr Solution Structure Of A Tubulin Folding Cofactor B Obtained From Arabidopsis Thaliana: Northeast Structural Genomics Consortium Target Ar3436a" 100.00 97 100.00 100.00 4.98e-49 DBJ BAD43946 "tubulin folding cofactor B [Arabidopsis thaliana]" 90.72 243 98.86 98.86 3.69e-44 DBJ BAD44029 "tubulin folding cofactor B [Arabidopsis thaliana]" 90.72 243 98.86 98.86 3.69e-44 GB AAF02820 "putative cytoskeleton-associated protein [Arabidopsis thaliana]" 90.72 240 98.86 98.86 4.51e-44 REF NP_187633 "tubulin folding cofactor B [Arabidopsis thaliana]" 90.72 243 98.86 98.86 3.69e-44 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 $AR3436A 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana OrderedLocusNames:At3g10220 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 $AR3436A 'recombinant technology' . Escherichia coli 'BL21(DE3)+ Magic' 'pET 21-23C' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.78mM, 5%D2O, 0.02%NaN3, 100mM DTT, 5mM CaCl2, 10mM NaCl, 20mM MES, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AR3436A 0.78 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' NaN3 0.02 % 'natural abundance' DTT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 10 mM 'natural abundance' MES 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.95mM, 5%D2O, 0.02%NaN3, 100mM DTT, 5mM CaCl2, 10mM NaCl, 20mM MES, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AR3436A 0.95 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' NaN3 0.02 % 'natural abundance' DTT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 10 mM 'natural abundance' MES 20 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '0.4mM, 5%D2O, 0.02%NaN3, 100mM DTT, 5mM CaCl2, 10mM NaCl, 20mM MES, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AR3436A 0.4 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' NaN3 0.02 % 'natural abundance' DTT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 10 mM 'natural abundance' MES 20 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '0.4mM, 5%D2O, 0.02%NaN3, 100mM DTT, 5mM CaCl2, 10mM NaCl, 20mM MES, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AR3436A 0.56 mM '[U-10% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' NaN3 0.02 % 'natural abundance' DTT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 10 mM 'natural abundance' MES 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 2.0.6 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.4.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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 Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13Caliphatic_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13Caliphatic NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_aromatic_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C aromatic NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_(4,3)D_GFT-HNNCABCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT-HNNCABCA' _Sample_label $sample_3 save_ save_(4,3)D_GFT-CABCA(CO)NHN_11 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT-CABCA(CO)NHN' _Sample_label $sample_3 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCACB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNHA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_4 save_ save_3D_H(CCO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_1H-13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_1H-15N_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_1H-13Caliphatic_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13Caliphatic NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_1H-13C_aromatic_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C aromatic NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HBHA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_(4,3)D_GFT-HNNCABCA _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT-HNNCABCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_(4,3)D_GFT-CABCA(CO)NHN _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT-CABCA(CO)NHN' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_H(CCO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 15 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Internal DSS used to reference proton spectrum' 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 H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.25144953 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $AutoAssign stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HBHA(CO)NH' '3D CBCA(CO)NH' '(4,3)D GFT-HNNCABCA' '(4,3)D GFT-CABCA(CO)NHN' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 10 10 HIS HA H 4.439 0.05 1 2 10 10 HIS HB2 H 2.077 0.05 2 3 10 10 HIS HB3 H 1.949 0.05 2 4 10 10 HIS CA C 55.74 0.5 1 5 10 10 HIS CB C 32.49 0.5 1 6 11 11 GLY H H 8.463 0.05 1 7 11 11 GLY HA2 H 3.93 0.05 2 8 11 11 GLY HA3 H 3.989 0.05 2 9 11 11 GLY C C 173.72 0.5 1 10 11 11 GLY CA C 45.45 0.5 1 11 11 11 GLY N N 110.2 0.5 1 12 12 12 ASP H H 8.174 0.05 1 13 12 12 ASP HA H 4.656 0.05 1 14 12 12 ASP HB2 H 2.736 0.05 1 15 12 12 ASP HB3 H 2.69 0.05 1 16 12 12 ASP C C 174.95 0.5 1 17 12 12 ASP CA C 54.14 0.5 1 18 12 12 ASP CB C 41.37 0.5 1 19 12 12 ASP N N 120.3 0.5 1 20 13 13 ASP H H 8.405 0.05 1 21 13 13 ASP HA H 4.63 0.05 1 22 13 13 ASP HB2 H 2.789 0.05 1 23 13 13 ASP HB3 H 2.651 0.05 1 24 13 13 ASP C C 176.04 0.5 1 25 13 13 ASP CA C 53.91 0.5 1 26 13 13 ASP CB C 40.84 0.5 1 27 13 13 ASP N N 121.7 0.5 1 28 14 14 SER H H 8.12 0.05 1 29 14 14 SER HA H 4.57 0.05 1 30 14 14 SER HB2 H 3.755 0.05 1 31 14 14 SER HB3 H 3.597 0.05 1 32 14 14 SER C C 173.35 0.5 1 33 14 14 SER CA C 59.25 0.5 1 34 14 14 SER CB C 64.956 0.5 1 35 14 14 SER N N 114.4 0.5 1 36 15 15 VAL H H 8.859 0.05 1 37 15 15 VAL HA H 4.754 0.05 1 38 15 15 VAL HB H 1.821 0.05 1 39 15 15 VAL HG1 H 0.770 0.05 1 40 15 15 VAL HG2 H 0.78 0.05 1 41 15 15 VAL C C 174.29 0.5 1 42 15 15 VAL CA C 59.546 0.5 1 43 15 15 VAL CB C 34.83 0.5 1 44 15 15 VAL CG1 C 20.95 0.5 1 45 15 15 VAL CG2 C 20.2 0.5 1 46 15 15 VAL N N 118.659 0.5 1 47 16 16 HIS H H 9.376 0.05 1 48 16 16 HIS HA H 5.03 0.05 1 49 16 16 HIS HB2 H 3.202 0.05 1 50 16 16 HIS HB3 H 3.121 0.05 1 51 16 16 HIS HD2 H 6.806 0.05 1 52 16 16 HIS C C 173.70 0.5 1 53 16 16 HIS CA C 54.914 0.5 1 54 16 16 HIS CB C 30.3 0.5 1 55 16 16 HIS CD2 C 118 0.5 1 56 16 16 HIS N N 126.974 0.5 1 57 17 17 LEU H H 8.888 0.05 1 58 17 17 LEU HA H 5.1 0.05 1 59 17 17 LEU HB2 H 1.68 0.05 1 60 17 17 LEU HB3 H 1.46 0.05 1 61 17 17 LEU HD1 H 0.681 0.05 2 62 17 17 LEU HD2 H 0.681 0.05 2 63 17 17 LEU HG H 1.584 0.05 1 64 17 17 LEU C C 175.75 0.5 1 65 17 17 LEU CA C 53.16 0.5 1 66 17 17 LEU CB C 44.89 0.5 1 67 17 17 LEU CD1 C 25.36 0.5 2 68 17 17 LEU CD2 C 25.36 0.5 2 69 17 17 LEU CG C 26.35 0.5 1 70 17 17 LEU N N 126.426 0.5 1 71 18 18 HIS H H 8.610 0.05 1 72 18 18 HIS HA H 5.191 0.05 1 73 18 18 HIS HB2 H 3.2 0.05 1 74 18 18 HIS HB3 H 2.96 0.05 1 75 18 18 HIS HD2 H 6.96 0.05 1 76 18 18 HIS C C 174.12 0.5 1 77 18 18 HIS CA C 55.12 0.5 1 78 18 18 HIS CB C 31.0 0.5 1 79 18 18 HIS CD2 C 120.5 0.5 1 80 18 18 HIS N N 120.309 0.5 1 81 19 19 ILE H H 9.050 0.05 1 82 19 19 ILE HA H 5.704 0.05 1 83 19 19 ILE HB H 1.812 0.05 1 84 19 19 ILE HD1 H 0.9213 0.05 1 85 19 19 ILE HG12 H 1.586 0.05 2 86 19 19 ILE HG13 H 1.223 0.05 2 87 19 19 ILE HG2 H 1.238 0.05 1 88 19 19 ILE C C 175.89 0.5 1 89 19 19 ILE CA C 60.25 0.5 1 90 19 19 ILE CB C 40.5 0.5 1 91 19 19 ILE CD1 C 14.41 0.5 1 92 19 19 ILE CG1 C 27.65 0.5 1 93 19 19 ILE CG2 C 20.3 0.5 1 94 19 19 ILE N N 123.672 0.5 1 95 20 20 THR H H 9.224 0.05 1 96 20 20 THR HA H 4.970 0.05 1 97 20 20 THR HB H 4.865 0.05 1 98 20 20 THR C C 172.92 0.5 1 99 20 20 THR CA C 60.960 0.5 1 100 20 20 THR CB C 71.732 0.5 1 101 20 20 THR CG2 C 22.527 0.5 1 102 20 20 THR N N 117.905 0.5 1 103 21 21 HIS H H 9.755 0.05 1 104 21 21 HIS HA H 5.053 0.05 1 105 21 21 HIS HB2 H 3.43 0.05 2 106 21 21 HIS HB3 H 2.48 0.05 2 107 21 21 HIS HD2 H 7.03 0.05 1 108 21 21 HIS HE1 H 7.82 0.05 1 109 21 21 HIS C C 175.83 0.5 1 110 21 21 HIS CA C 55.561 0.5 1 111 21 21 HIS CB C 36.45 0.5 1 112 21 21 HIS CD2 C 117 0.5 1 113 21 21 HIS CE1 C 139.1 0.5 1 114 21 21 HIS N N 122.170 0.5 1 115 22 22 ALA H H 9.098 0.05 1 116 22 22 ALA HA H 4.116 0.05 1 117 22 22 ALA HB H 1.400 0.05 1 118 22 22 ALA C C 178.34 0.5 1 119 22 22 ALA CA C 54.67 0.5 1 120 22 22 ALA CB C 20.87 0.5 1 121 22 22 ALA N N 128.332 0.5 1 122 23 23 ASN H H 10.395 0.05 1 123 23 23 ASN HA H 5.066 0.05 1 124 23 23 ASN HB2 H 3.066 0.05 2 125 23 23 ASN HB3 H 2.719 0.05 2 126 23 23 ASN HD21 H 7.901 0.05 2 127 23 23 ASN HD22 H 7.018 0.05 2 128 23 23 ASN C C 175.09 0.5 1 129 23 23 ASN CA C 53.649 0.5 1 130 23 23 ASN CB C 41.16 0.5 1 131 23 23 ASN N N 116.400 0.5 1 132 23 23 ASN ND2 N 111.3 0.5 1 133 24 24 LEU H H 7.752 0.05 1 134 24 24 LEU HA H 4.637 0.05 1 135 24 24 LEU HB2 H 1.37 0.05 2 136 24 24 LEU HB3 H 1.37 0.05 2 137 24 24 LEU HD1 H 0.289 0.05 2 138 24 24 LEU HD2 H 0.698 0.05 2 139 24 24 LEU C C 176.81 0.5 1 140 24 24 LEU CA C 53.38 0.5 1 141 24 24 LEU CB C 41.63 0.5 1 142 24 24 LEU CD1 C 25.2 0.5 1 143 24 24 LEU CD2 C 23.04 0.5 1 144 24 24 LEU N N 122.870 0.5 1 145 25 25 LYS H H 8.491 0.05 1 146 25 25 LYS HA H 4.196 0.05 1 147 25 25 LYS HB2 H 1.931 0.05 1 148 25 25 LYS HB3 H 1.931 0.05 1 149 25 25 LYS HD2 H 1.745 0.05 1 150 25 25 LYS HD3 H 1.745 0.05 1 151 25 25 LYS HG2 H 1.567 0.05 1 152 25 25 LYS HG3 H 1.567 0.05 1 153 25 25 LYS C C 177.53 0.5 1 154 25 25 LYS CA C 59.27 0.5 1 155 25 25 LYS CB C 32.3 0.5 1 156 25 25 LYS CD C 29.03 0.5 1 157 25 25 LYS CE C 42.104 0.5 1 158 25 25 LYS CG C 25.17 0.5 1 159 25 25 LYS N N 124.310 0.5 1 160 26 26 SER H H 8.512 0.05 1 161 26 26 SER HA H 4.513 0.05 1 162 26 26 SER HB2 H 4.022 0.05 1 163 26 26 SER HB3 H 3.938 0.05 1 164 26 26 SER C C 174.09 0.5 1 165 26 26 SER CA C 58.2 0.5 1 166 26 26 SER CB C 63.487 0.5 1 167 26 26 SER N N 111.482 0.5 1 168 27 27 PHE H H 7.723 0.05 1 169 27 27 PHE HA H 4.463 0.05 1 170 27 27 PHE HB2 H 3.200 0.05 2 171 27 27 PHE HB3 H 3.107 0.05 2 172 27 27 PHE HD1 H 7.15 0.05 3 173 27 27 PHE HD2 H 7.15 0.05 3 174 27 27 PHE HE1 H 7.07 0.05 3 175 27 27 PHE HE2 H 7.07 0.05 3 176 27 27 PHE C C 175.27 0.5 1 177 27 27 PHE CA C 59.29 0.5 1 178 27 27 PHE CB C 40.44 0.5 1 179 27 27 PHE CD1 C 131.6 0.5 3 180 27 27 PHE CD2 C 131.6 0.5 3 181 27 27 PHE CE1 C 130.5 0.5 3 182 27 27 PHE CE2 C 130.5 0.5 3 183 27 27 PHE N N 123.451 0.5 1 184 28 28 SER H H 7.702 0.05 1 185 28 28 SER HA H 4.63 0.05 1 186 28 28 SER HB2 H 3.749 0.05 1 187 28 28 SER HB3 H 3.749 0.05 1 188 28 28 SER C C 172.06 0.5 1 189 28 28 SER CA C 57.7 0.5 1 190 28 28 SER CB C 64.6 0.5 1 191 28 28 SER N N 123.039 0.5 1 192 29 29 ALA H H 8.154 0.05 1 193 29 29 ALA HA H 4.655 0.05 1 194 29 29 ALA HB H 1.267 0.05 1 195 29 29 ALA C C 174.09 0.5 1 196 29 29 ALA CA C 51.3 0.5 1 197 29 29 ALA CB C 22.900 0.5 1 198 29 29 ALA N N 124.7 0.5 1 199 30 30 ASP H H 8.395 0.05 1 200 30 30 ASP HA H 5.532 0.05 1 201 30 30 ASP HB2 H 2.69 0.05 1 202 30 30 ASP HB3 H 2.418 0.05 1 203 30 30 ASP C C 174.32 0.5 1 204 30 30 ASP CA C 53.870 0.5 1 205 30 30 ASP CB C 44.420 0.5 1 206 30 30 ASP N N 117.9 0.5 1 207 31 31 ALA H H 8.866 0.05 1 208 31 31 ALA HA H 4.554 0.05 1 209 31 31 ALA HB H 1.00 0.05 1 210 31 31 ALA C C 174.24 0.5 1 211 31 31 ALA CA C 51.71 0.5 1 212 31 31 ALA CB C 22.71 0.5 1 213 31 31 ALA N N 121.463 0.5 1 214 32 32 ARG H H 8.056 0.05 1 215 32 32 ARG HA H 5.232 0.05 1 216 32 32 ARG HB2 H 1.467 0.05 2 217 32 32 ARG HB3 H 1.467 0.05 2 218 32 32 ARG HD2 H 2.999 0.05 2 219 32 32 ARG HD3 H 3.042 0.05 2 220 32 32 ARG HG2 H 1.15 0.05 2 221 32 32 ARG HG3 H 1.15 0.05 2 222 32 32 ARG C C 175.61 0.5 1 223 32 32 ARG CA C 54.78 0.5 1 224 32 32 ARG CB C 31.84 0.5 1 225 32 32 ARG CD C 43.12 0.5 1 226 32 32 ARG CG C 28.610 0.5 1 227 32 32 ARG N N 119.065 0.5 1 228 33 33 PHE H H 8.787 0.05 1 229 33 33 PHE HA H 4.9 0.05 1 230 33 33 PHE HB2 H 3.05 0.05 2 231 33 33 PHE HB3 H 2.37 0.05 2 232 33 33 PHE HD1 H 7.26 0.05 3 233 33 33 PHE HD2 H 7.26 0.05 3 234 33 33 PHE HE1 H 6.79 0.05 3 235 33 33 PHE HE2 H 6.79 0.05 3 236 33 33 PHE C C 175.05 0.5 1 237 33 33 PHE CA C 55.79 0.5 1 238 33 33 PHE CB C 43.3 0.5 1 239 33 33 PHE CD1 C 132.0 0.5 3 240 33 33 PHE CD2 C 132.0 0.5 3 241 33 33 PHE CE1 C 128.1 0.5 3 242 33 33 PHE CE2 C 128.1 0.5 3 243 33 33 PHE N N 119.356 0.5 1 244 34 34 SER H H 8.361 0.05 1 245 34 34 SER HA H 4.91 0.05 1 246 34 34 SER CA C 55.27 0.5 1 247 34 34 SER CB C 64.31 0.5 1 248 34 34 SER N N 118 0.5 1 249 35 35 PRO HA H 4.183 0.05 1 250 35 35 PRO HB2 H 2.136 0.05 2 251 35 35 PRO HB3 H 2.05 0.05 2 252 35 35 PRO HD2 H 3.873 0.05 2 253 35 35 PRO HD3 H 3.873 0.05 2 254 35 35 PRO HG2 H 1.915 0.05 2 255 35 35 PRO HG3 H 2.073 0.05 2 256 35 35 PRO C C 176.46 0.5 1 257 35 35 PRO CA C 64.12 0.5 1 258 35 35 PRO CB C 32.14 0.5 1 259 35 35 PRO CD C 51.65 0.5 1 260 35 35 PRO CG C 27.95 0.5 1 261 36 36 GLN H H 8.013 0.05 1 262 36 36 GLN HA H 4.278 0.05 1 263 36 36 GLN HB2 H 2.257 0.05 1 264 36 36 GLN HB3 H 1.893 0.05 1 265 36 36 GLN HE21 H 7.668 0.05 2 266 36 36 GLN HE22 H 6.97 0.05 2 267 36 36 GLN HG2 H 2.371 0.05 1 268 36 36 GLN HG3 H 2.371 0.05 1 269 36 36 GLN C C 176.63 0.5 1 270 36 36 GLN CA C 56.6 0.5 1 271 36 36 GLN CB C 29.38 0.5 1 272 36 36 GLN CG C 34.63 0.5 1 273 36 36 GLN N N 114.7 0.5 1 274 36 36 GLN NE2 N 112.8 0.5 1 275 37 37 MET H H 7.628 0.05 1 276 37 37 MET HA H 4.314 0.05 1 277 37 37 MET HB2 H 2.308 0.05 1 278 37 37 MET HB3 H 2.085 0.05 1 279 37 37 MET HG2 H 3.039 0.05 1 280 37 37 MET HG3 H 2.647 0.05 1 281 37 37 MET C C 174.48 0.5 1 282 37 37 MET CA C 56.26 0.5 1 283 37 37 MET CB C 34.89 0.5 1 284 37 37 MET CG C 31.95 0.5 1 285 37 37 MET N N 120.895 0.5 1 286 38 38 SER H H 8.74 0.05 1 287 38 38 SER HA H 4.650 0.05 1 288 38 38 SER HB2 H 4.071 0.05 2 289 38 38 SER HB3 H 4.309 0.05 2 290 38 38 SER C C 175.32 0.5 1 291 38 38 SER CA C 57.555 0.5 1 292 38 38 SER CB C 64.80 0.5 1 293 38 38 SER N N 119.8 0.5 1 294 39 39 VAL H H 8.619 0.05 1 295 39 39 VAL HA H 3.405 0.05 1 296 39 39 VAL HB H 2.427 0.05 1 297 39 39 VAL HG1 H 1.09 0.05 2 298 39 39 VAL HG2 H 0.885 0.05 2 299 39 39 VAL C C 177.95 0.5 1 300 39 39 VAL CA C 68.01 0.5 1 301 39 39 VAL CB C 31.83 0.5 1 302 39 39 VAL CG1 C 25.14 0.5 2 303 39 39 VAL CG2 C 22.0 0.5 2 304 39 39 VAL N N 122.324 0.5 1 305 40 40 GLU H H 8.737 0.05 1 306 40 40 GLU HA H 3.743 0.05 1 307 40 40 GLU HB2 H 2.068 0.05 2 308 40 40 GLU HB3 H 2.025 0.05 2 309 40 40 GLU HG2 H 2.206 0.05 2 310 40 40 GLU HG3 H 2.206 0.05 2 311 40 40 GLU C C 177.45 0.5 1 312 40 40 GLU CA C 60.57 0.5 1 313 40 40 GLU CB C 30.0 0.5 1 314 40 40 GLU CG C 35.84 0.5 1 315 40 40 GLU N N 120.358 0.5 1 316 41 41 ALA H H 8.056 0.05 1 317 41 41 ALA HA H 4.275 0.05 1 318 41 41 ALA HB H 1.638 0.05 1 319 41 41 ALA C C 181.56 0.5 1 320 41 41 ALA CA C 55.08 0.5 1 321 41 41 ALA CB C 18.57 0.5 1 322 41 41 ALA N N 123.045 0.5 1 323 42 42 VAL H H 8.519 0.05 1 324 42 42 VAL HA H 3.456 0.05 1 325 42 42 VAL HB H 2.376 0.05 1 326 42 42 VAL HG1 H 0.912 0.05 2 327 42 42 VAL HG2 H 0.531 0.05 2 328 42 42 VAL C C 177.95 0.5 1 329 42 42 VAL CA C 67.44 0.5 1 330 42 42 VAL CB C 31.37 0.5 1 331 42 42 VAL CG1 C 23.54 0.5 2 332 42 42 VAL CG2 C 21.84 0.5 2 333 42 42 VAL N N 122.576 0.5 1 334 43 43 LYS H H 8.660 0.05 1 335 43 43 LYS HA H 3.905 0.05 1 336 43 43 LYS HB2 H 2.195 0.05 2 337 43 43 LYS HB3 H 1.904 0.05 2 338 43 43 LYS HD2 H 1.693 0.05 2 339 43 43 LYS HD3 H 1.66 0.05 2 340 43 43 LYS HG2 H 1.717 0.05 2 341 43 43 LYS HG3 H 1.257 0.05 2 342 43 43 LYS C C 178.49 0.5 1 343 43 43 LYS CA C 61.08 0.5 1 344 43 43 LYS CB C 33.45 0.5 1 345 43 43 LYS CD C 30.59 0.5 1 346 43 43 LYS CE C 42.32 0.5 1 347 43 43 LYS CG C 27.63 0.5 1 348 43 43 LYS N N 118.752 0.5 1 349 44 44 GLU H H 8.109 0.05 1 350 44 44 GLU HA H 4.1 0.05 1 351 44 44 GLU HB2 H 2.283 0.05 2 352 44 44 GLU HB3 H 2.283 0.05 2 353 44 44 GLU HG2 H 2.592 0.05 2 354 44 44 GLU HG3 H 2.407 0.05 2 355 44 44 GLU C C 178.76 0.5 1 356 44 44 GLU CA C 60.56 0.5 1 357 44 44 GLU CB C 29.7 0.5 1 358 44 44 GLU CG C 36.72 0.5 1 359 44 44 GLU N N 118.904 0.5 1 360 45 45 LYS H H 7.868 0.05 1 361 45 45 LYS HA H 4.147 0.05 1 362 45 45 LYS HB2 H 2.21 0.05 2 363 45 45 LYS HB3 H 2.143 0.05 2 364 45 45 LYS HD2 H 1.726 0.05 2 365 45 45 LYS HD3 H 1.726 0.05 2 366 45 45 LYS HG2 H 1.717 0.05 2 367 45 45 LYS HG3 H 1.717 0.05 2 368 45 45 LYS C C 180.02 0.5 1 369 45 45 LYS CA C 59.21 0.5 1 370 45 45 LYS CB C 32.54 0.5 1 371 45 45 LYS CD C 29.42 0.5 1 372 45 45 LYS CE C 42.017 0.5 1 373 45 45 LYS CG C 25.3 0.5 1 374 45 45 LYS N N 118.353 0.5 1 375 46 46 LEU H H 8.538 0.05 1 376 46 46 LEU HA H 4.147 0.05 1 377 46 46 LEU HB2 H 1.394 0.05 2 378 46 46 LEU HB3 H 1.394 0.05 2 379 46 46 LEU HD1 H 1.008 0.05 2 380 46 46 LEU HD2 H 1.008 0.05 2 381 46 46 LEU HG H 0.888 0.05 1 382 46 46 LEU C C 179.95 0.5 1 383 46 46 LEU CA C 57.90 0.5 1 384 46 46 LEU CB C 40.8 0.5 1 385 46 46 LEU CD1 C 23.12 0.5 2 386 46 46 LEU CD2 C 23.12 0.5 2 387 46 46 LEU CG C 27.22 0.5 1 388 46 46 LEU N N 118.568 0.5 1 389 47 47 TRP H H 9.308 0.05 1 390 47 47 TRP HA H 4.636 0.05 1 391 47 47 TRP HB2 H 3.628 0.05 2 392 47 47 TRP HB3 H 3.628 0.05 2 393 47 47 TRP HD1 H 6.92 0.05 1 394 47 47 TRP HE1 H 10.18 0.05 1 395 47 47 TRP HE3 H 7.78 0.05 1 396 47 47 TRP HH2 H 7.144 0.05 1 397 47 47 TRP HZ2 H 7.47 0.05 1 398 47 47 TRP HZ3 H 7.19 0.05 1 399 47 47 TRP C C 179.04 0.5 1 400 47 47 TRP CA C 60.312 0.5 1 401 47 47 TRP CB C 28.08 0.5 1 402 47 47 TRP CD1 C 127.9 0.5 1 403 47 47 TRP CE3 C 121.5 0.5 1 404 47 47 TRP CH2 C 121.7 0.5 1 405 47 47 TRP CZ2 C 114.3 0.5 1 406 47 47 TRP CZ3 C 124.1 0.5 1 407 47 47 TRP N N 127.808 0.5 1 408 47 47 TRP NE1 N 130.1 0.5 1 409 48 48 LYS H H 7.362 0.05 1 410 48 48 LYS HA H 3.238 0.05 1 411 48 48 LYS HB2 H 1.807 0.05 2 412 48 48 LYS HB3 H 1.737 0.05 2 413 48 48 LYS HD2 H 1.45 0.05 2 414 48 48 LYS HD3 H 1.45 0.05 2 415 48 48 LYS HG2 H 1.47 0.05 2 416 48 48 LYS HG3 H 1.47 0.05 2 417 48 48 LYS C C 177.66 0.5 1 418 48 48 LYS CA C 58.36 0.5 1 419 48 48 LYS CB C 32.09 0.5 1 420 48 48 LYS CD C 28.69 0.5 1 421 48 48 LYS CE C 41.963 0.5 1 422 48 48 LYS CG C 25.36 0.5 1 423 48 48 LYS N N 118.583 0.5 1 424 49 49 LYS H H 7.339 0.05 1 425 49 49 LYS HA H 4.388 0.05 1 426 49 49 LYS HB2 H 2.042 0.05 2 427 49 49 LYS HB3 H 2.042 0.05 2 428 49 49 LYS HD2 H 1.669 0.05 2 429 49 49 LYS HD3 H 1.669 0.05 2 430 49 49 LYS HG2 H 1.664 0.05 2 431 49 49 LYS HG3 H 1.664 0.05 2 432 49 49 LYS C C 177.12 0.5 1 433 49 49 LYS CA C 57.469 0.5 1 434 49 49 LYS CB C 33.990 0.5 1 435 49 49 LYS CD C 29.01 0.5 1 436 49 49 LYS CE C 41.624 0.5 1 437 49 49 LYS CG C 24.91 0.5 1 438 49 49 LYS N N 114.530 0.5 1 439 50 50 CYS H H 8.092 0.05 1 440 50 50 CYS HA H 4.88 0.05 1 441 50 50 CYS HB2 H 2.326 0.05 2 442 50 50 CYS HB3 H 2.103 0.05 2 443 50 50 CYS C C 174.56 0.5 1 444 50 50 CYS CA C 57.213 0.5 1 445 50 50 CYS CB C 31.47 0.5 1 446 50 50 CYS N N 110.536 0.5 1 447 51 51 GLY H H 8.644 0.05 1 448 51 51 GLY HA2 H 4.248 0.05 2 449 51 51 GLY HA3 H 3.65 0.05 2 450 51 51 GLY C C 173.80 0.5 1 451 51 51 GLY CA C 46.39 0.5 1 452 51 51 GLY N N 113.666 0.5 1 453 52 52 THR H H 7.781 0.05 1 454 52 52 THR HA H 4.277 0.05 1 455 52 52 THR HB H 3.78 0.05 1 456 52 52 THR HG2 H 1.15 0.05 1 457 52 52 THR C C 172.08 0.5 1 458 52 52 THR CA C 63.63 0.5 1 459 52 52 THR CB C 69.72 0.5 1 460 52 52 THR CG2 C 22.02 0.5 1 461 52 52 THR N N 121.643 0.5 1 462 53 53 SER H H 8.606 0.05 1 463 53 53 SER HA H 3.775 0.05 1 464 53 53 SER HB2 H 3.812 0.05 2 465 53 53 SER HB3 H 3.744 0.05 2 466 53 53 SER C C 175.89 0.5 1 467 53 53 SER CA C 58.590 0.5 1 468 53 53 SER CB C 63.62 0.5 1 469 53 53 SER N N 120.903 0.5 1 470 54 54 VAL H H 7.895 0.05 1 471 54 54 VAL HA H 3.563 0.05 1 472 54 54 VAL HB H 1.861 0.05 1 473 54 54 VAL HG1 H 0.872 0.05 1 474 54 54 VAL HG2 H 0.872 0.05 1 475 54 54 VAL C C 178.26 0.5 1 476 54 54 VAL CA C 66.6 0.5 1 477 54 54 VAL CB C 31.63 0.5 1 478 54 54 VAL CG1 C 21.5 0.5 1 479 54 54 VAL CG2 C 21.5 0.5 1 480 54 54 VAL N N 121.121 0.5 1 481 55 55 ASN H H 8.148 0.05 1 482 55 55 ASN HA H 4.496 0.05 1 483 55 55 ASN HB2 H 2.777 0.05 1 484 55 55 ASN HB3 H 2.695 0.05 1 485 55 55 ASN HD21 H 7.587 0.05 2 486 55 55 ASN HD22 H 6.881 0.05 2 487 55 55 ASN C C 175.64 0.5 1 488 55 55 ASN CA C 54.875 0.5 1 489 55 55 ASN CB C 38.12 0.5 1 490 55 55 ASN N N 115.018 0.5 1 491 55 55 ASN ND2 N 112.7 0.5 1 492 56 56 SER H H 7.559 0.05 1 493 56 56 SER HA H 4.585 0.05 1 494 56 56 SER HB2 H 3.991 0.05 1 495 56 56 SER HB3 H 3.759 0.05 1 496 56 56 SER C C 171.18 0.5 1 497 56 56 SER CA C 57.26 0.5 1 498 56 56 SER CB C 64.260 0.5 1 499 56 56 SER N N 114.545 0.5 1 500 57 57 MET H H 7.177 0.05 1 501 57 57 MET HA H 4.785 0.05 1 502 57 57 MET HB2 H 2.209 0.05 2 503 57 57 MET HB3 H 1.829 0.05 2 504 57 57 MET HG2 H 2.257 0.05 2 505 57 57 MET HG3 H 1.96 0.05 2 506 57 57 MET C C 175.40 0.5 1 507 57 57 MET CA C 55.631 0.5 1 508 57 57 MET CB C 36.74 0.5 1 509 57 57 MET CG C 32.11 0.5 1 510 57 57 MET N N 120.883 0.5 1 511 58 58 ALA H H 9.226 0.05 1 512 58 58 ALA HA H 4.723 0.05 1 513 58 58 ALA HB H 1.277 0.05 1 514 58 58 ALA C C 175.36 0.5 1 515 58 58 ALA CA C 50.327 0.5 1 516 58 58 ALA CB C 21.58 0.5 1 517 58 58 ALA N N 129.559 0.5 1 518 59 59 LEU H H 8.307 0.05 1 519 59 59 LEU HA H 5.393 0.05 1 520 59 59 LEU HB2 H 1.444 0.05 2 521 59 59 LEU HB3 H 1.197 0.05 2 522 59 59 LEU HD1 H 0.827 0.05 2 523 59 59 LEU HD2 H 0.827 0.05 2 524 59 59 LEU HG H 0.747 0.05 1 525 59 59 LEU C C 175.47 0.5 1 526 59 59 LEU CA C 52.97 0.5 1 527 59 59 LEU CB C 47.41 0.5 1 528 59 59 LEU CD1 C 25.7 0.5 2 529 59 59 LEU CD2 C 25.7 0.5 2 530 59 59 LEU CG C 26.79 0.5 1 531 59 59 LEU N N 118.793 0.5 1 532 60 60 GLU H H 8.978 0.05 1 533 60 60 GLU HA H 4.789 0.05 1 534 60 60 GLU HB2 H 2.377 0.05 1 535 60 60 GLU HB3 H 1.743 0.05 1 536 60 60 GLU HG2 H 2.341 0.05 1 537 60 60 GLU HG3 H 2.108 0.05 1 538 60 60 GLU C C 173.67 0.5 1 539 60 60 GLU CA C 54.246 0.5 1 540 60 60 GLU CB C 35.47 0.5 1 541 60 60 GLU CG C 37.41 0.5 1 542 60 60 GLU N N 121.1 0.5 1 543 61 61 LEU H H 8.651 0.05 1 544 61 61 LEU HA H 5.541 0.05 1 545 61 61 LEU HB2 H 1.746 0.05 2 546 61 61 LEU HB3 H 1.055 0.05 2 547 61 61 LEU HD1 H 1.105 0.05 2 548 61 61 LEU HD2 H 1.105 0.05 2 549 61 61 LEU HG H 0.88 0.05 1 550 61 61 LEU C C 174.27 0.5 1 551 61 61 LEU CA C 53.12 0.5 1 552 61 61 LEU CB C 46.89 0.5 1 553 61 61 LEU CD1 C 24.26 0.5 2 554 61 61 LEU CD2 C 24.26 0.5 2 555 61 61 LEU CG C 27.32 0.5 1 556 61 61 LEU N N 122.689 0.5 1 557 62 62 TYR H H 10.028 0.05 1 558 62 62 TYR HA H 5.096 0.05 1 559 62 62 TYR HB2 H 2.805 0.05 2 560 62 62 TYR HB3 H 2.668 0.05 2 561 62 62 TYR HD1 H 6.67 0.05 3 562 62 62 TYR HD2 H 6.67 0.05 3 563 62 62 TYR HE1 H 6.75 0.05 3 564 62 62 TYR HE2 H 6.75 0.05 3 565 62 62 TYR C C 175.18 0.5 1 566 62 62 TYR CA C 56.52 0.5 1 567 62 62 TYR CB C 42.52 0.5 1 568 62 62 TYR CD1 C 132.1 0.5 3 569 62 62 TYR CD2 C 132.1 0.5 3 570 62 62 TYR CE1 C 118.1 0.5 3 571 62 62 TYR CE2 C 118.1 0.5 3 572 62 62 TYR N N 126.875 0.5 1 573 63 63 ASP H H 8.573 0.05 1 574 63 63 ASP HA H 2.824 0.05 1 575 63 63 ASP HB2 H 2.499 0.05 2 576 63 63 ASP HB3 H 2.007 0.05 2 577 63 63 ASP C C 176.47 0.5 1 578 63 63 ASP CA C 51.49 0.5 1 579 63 63 ASP CB C 41.490 0.5 1 580 63 63 ASP N N 118.563 0.5 1 581 64 64 ASP H H 8.319 0.05 1 582 64 64 ASP HA H 4.396 0.05 1 583 64 64 ASP HB2 H 2.922 0.05 2 584 64 64 ASP HB3 H 2.739 0.05 2 585 64 64 ASP C C 176.67 0.5 1 586 64 64 ASP CA C 55.270 0.5 1 587 64 64 ASP CB C 39.54 0.5 1 588 64 64 ASP N N 114.728 0.5 1 589 65 65 SER H H 8.305 0.05 1 590 65 65 SER HA H 4.64 0.05 1 591 65 65 SER HB2 H 3.986 0.05 2 592 65 65 SER HB3 H 3.87 0.05 2 593 65 65 SER C C 174.70 0.5 1 594 65 65 SER CA C 58.550 0.5 1 595 65 65 SER CB C 64.393 0.5 1 596 65 65 SER N N 115.837 0.5 1 597 66 66 GLY H H 7.876 0.05 1 598 66 66 GLY HA2 H 4.284 0.05 2 599 66 66 GLY HA3 H 3.679 0.05 2 600 66 66 GLY C C 174.55 0.5 1 601 66 66 GLY CA C 45.57 0.5 1 602 66 66 GLY N N 109.151 0.5 1 603 67 67 SER H H 8.416 0.05 1 604 67 67 SER HA H 4.583 0.05 1 605 67 67 SER HB2 H 3.736 0.05 2 606 67 67 SER HB3 H 3.736 0.05 2 607 67 67 SER C C 173.68 0.5 1 608 67 67 SER CA C 58.07 0.5 1 609 67 67 SER CB C 63.3 0.5 1 610 67 67 SER N N 119.156 0.5 1 611 68 68 LYS H H 8.880 0.05 1 612 68 68 LYS HA H 3.233 0.05 1 613 68 68 LYS HB2 H 1.593 0.05 2 614 68 68 LYS HB3 H 1.27 0.05 2 615 68 68 LYS HD2 H 1.434 0.05 2 616 68 68 LYS HD3 H 1.309 0.05 2 617 68 68 LYS HG2 H 1.108 0.05 2 618 68 68 LYS HG3 H 1.108 0.05 2 619 68 68 LYS C C 176.44 0.5 1 620 68 68 LYS CA C 57.920 0.5 1 621 68 68 LYS CB C 31.822 0.5 1 622 68 68 LYS CD C 29.31 0.5 1 623 68 68 LYS CE C 41.18 0.5 1 624 68 68 LYS CG C 25.04 0.5 1 625 68 68 LYS N N 128.005 0.5 1 626 69 69 VAL H H 9.215 0.05 1 627 69 69 VAL HA H 4.185 0.05 1 628 69 69 VAL HB H 1.974 0.05 1 629 69 69 VAL HG1 H 1.003 0.05 2 630 69 69 VAL HG2 H 0.858 0.05 2 631 69 69 VAL C C 176.17 0.5 1 632 69 69 VAL CA C 62.860 0.5 1 633 69 69 VAL CB C 33.66 0.5 1 634 69 69 VAL CG1 C 21.96 0.5 2 635 69 69 VAL CG2 C 20.96 0.5 2 636 69 69 VAL N N 126.574 0.5 1 637 70 70 ALA H H 7.647 0.05 1 638 70 70 ALA HA H 4.614 0.05 1 639 70 70 ALA HB H 1.454 0.05 1 640 70 70 ALA C C 175.17 0.5 1 641 70 70 ALA CA C 52.4 0.5 1 642 70 70 ALA CB C 23.35 0.5 1 643 70 70 ALA N N 118.268 0.5 1 644 71 71 VAL H H 8.428 0.05 1 645 71 71 VAL HA H 4.216 0.05 1 646 71 71 VAL HB H 2.012 0.05 1 647 71 71 VAL HG1 H 0.911 0.05 2 648 71 71 VAL HG2 H 0.962 0.05 2 649 71 71 VAL C C 175.81 0.5 1 650 71 71 VAL CA C 62.38 0.5 1 651 71 71 VAL CB C 33.12 0.5 1 652 71 71 VAL CG1 C 21.19 0.5 2 653 71 71 VAL CG2 C 21.3 0.5 2 654 71 71 VAL N N 119.624 0.5 1 655 72 72 LEU H H 8.333 0.05 1 656 72 72 LEU HA H 3.882 0.05 1 657 72 72 LEU HB2 H 1.301 0.05 2 658 72 72 LEU HB3 H 1.301 0.05 2 659 72 72 LEU HD1 H 0.160 0.05 2 660 72 72 LEU HD2 H 0.16 0.05 2 661 72 72 LEU HG H 0.555 0.05 1 662 72 72 LEU C C 176.58 0.5 1 663 72 72 LEU CA C 54.6 0.5 1 664 72 72 LEU CB C 37.88 0.5 1 665 72 72 LEU CD1 C 24.82 0.5 2 666 72 72 LEU CD2 C 24.82 0.5 2 667 72 72 LEU CG C 27.98 0.5 1 668 72 72 LEU N N 130.241 0.5 1 669 73 73 SER H H 7.865 0.05 1 670 73 73 SER HA H 4.304 0.05 1 671 73 73 SER HB2 H 4.0 0.05 2 672 73 73 SER HB3 H 3.759 0.05 2 673 73 73 SER C C 173.47 0.5 1 674 73 73 SER CA C 59.4 0.5 1 675 73 73 SER CB C 64.23 0.5 1 676 73 73 SER N N 116.577 0.5 1 677 74 74 ASP H H 7.553 0.05 1 678 74 74 ASP HA H 4.858 0.05 1 679 74 74 ASP HB2 H 2.949 0.05 2 680 74 74 ASP HB3 H 2.599 0.05 2 681 74 74 ASP C C 175.91 0.5 1 682 74 74 ASP CA C 53.057 0.5 1 683 74 74 ASP CB C 41.72 0.5 1 684 74 74 ASP N N 120.482 0.5 1 685 75 75 ASP H H 8.601 0.05 1 686 75 75 ASP HA H 4.375 0.05 1 687 75 75 ASP HB2 H 2.633 0.05 2 688 75 75 ASP HB3 H 2.633 0.05 2 689 75 75 ASP C C 176.59 0.5 1 690 75 75 ASP CA C 56.76 0.5 1 691 75 75 ASP CB C 41.31 0.5 1 692 75 75 ASP N N 125.434 0.5 1 693 76 76 SER H H 8.558 0.05 1 694 76 76 SER HA H 4.463 0.05 1 695 76 76 SER HB2 H 3.937 0.05 2 696 76 76 SER HB3 H 3.937 0.05 2 697 76 76 SER C C 175.63 0.5 1 698 76 76 SER CA C 59.32 0.5 1 699 76 76 SER CB C 64.255 0.5 1 700 76 76 SER N N 112.502 0.5 1 701 77 77 ARG H H 7.381 0.05 1 702 77 77 ARG HA H 4.318 0.05 1 703 77 77 ARG HB2 H 1.997 0.05 2 704 77 77 ARG HB3 H 1.542 0.05 2 705 77 77 ARG HD2 H 2.469 0.05 2 706 77 77 ARG HD3 H 1.907 0.05 2 707 77 77 ARG HG2 H 1.404 0.05 2 708 77 77 ARG HG3 H 1.404 0.05 2 709 77 77 ARG CA C 53.26 0.5 1 710 77 77 ARG CB C 30.88 0.5 1 711 77 77 ARG CD C 42.95 0.5 1 712 77 77 ARG CG C 26.53 0.5 1 713 77 77 ARG N N 123.368 0.5 1 714 78 78 PRO HA H 4.697 0.05 1 715 78 78 PRO HB2 H 2.193 0.05 2 716 78 78 PRO HB3 H 2.135 0.05 2 717 78 78 PRO HD2 H 3.827 0.05 2 718 78 78 PRO HD3 H 3.425 0.05 2 719 78 78 PRO HG2 H 2.094 0.05 2 720 78 78 PRO HG3 H 2.094 0.05 2 721 78 78 PRO C C 178.09 0.5 1 722 78 78 PRO CA C 61.97 0.5 1 723 78 78 PRO CB C 31.38 0.5 1 724 78 78 PRO CD C 50.36 0.5 1 725 78 78 PRO CG C 27.8 0.5 1 726 79 79 LEU H H 9.260 0.05 1 727 79 79 LEU HA H 4.099 0.05 1 728 79 79 LEU HB2 H 1.823 0.05 2 729 79 79 LEU HB3 H 1.471 0.05 2 730 79 79 LEU HD1 H 0.777 0.05 2 731 79 79 LEU HD2 H 0.777 0.05 2 732 79 79 LEU HG H 1.118 0.05 1 733 79 79 LEU C C 178.68 0.5 1 734 79 79 LEU CA C 58.29 0.5 1 735 79 79 LEU CB C 42.16 0.5 1 736 79 79 LEU CD1 C 22.86 0.5 2 737 79 79 LEU CD2 C 22.86 0.5 2 738 79 79 LEU CG C 25.35 0.5 1 739 79 79 LEU N N 124.739 0.5 1 740 80 80 GLY H H 9.611 0.05 1 741 80 80 GLY HA2 H 4.003 0.05 2 742 80 80 GLY HA3 H 3.683 0.05 2 743 80 80 GLY C C 175.85 0.5 1 744 80 80 GLY CA C 46.83 0.5 1 745 80 80 GLY N N 102.276 0.5 1 746 81 81 PHE H H 8.177 0.05 1 747 81 81 PHE HA H 4.09 0.05 1 748 81 81 PHE HB2 H 3.075 0.05 2 749 81 81 PHE HB3 H 2.621 0.05 2 750 81 81 PHE HD1 H 7.42 0.05 3 751 81 81 PHE HD2 H 7.42 0.05 3 752 81 81 PHE C C 175.81 0.5 1 753 81 81 PHE CA C 60.56 0.5 1 754 81 81 PHE CB C 39.64 0.5 1 755 81 81 PHE CD1 C 132.3 0.5 3 756 81 81 PHE CD2 C 132.3 0.5 3 757 81 81 PHE N N 123.413 0.5 1 758 82 82 PHE H H 7.733 0.05 1 759 82 82 PHE HA H 4.171 0.05 1 760 82 82 PHE HB2 H 3.228 0.05 2 761 82 82 PHE HB3 H 2.644 0.05 2 762 82 82 PHE HD1 H 7.46 0.05 3 763 82 82 PHE HD2 H 7.46 0.05 3 764 82 82 PHE C C 172.96 0.5 1 765 82 82 PHE CA C 57.73 0.5 1 766 82 82 PHE CB C 38.67 0.5 1 767 82 82 PHE CD1 C 132.4 0.5 3 768 82 82 PHE CD2 C 132.4 0.5 3 769 82 82 PHE N N 114.781 0.5 1 770 83 83 SER H H 7.541 0.05 1 771 83 83 SER HA H 3.898 0.05 1 772 83 83 SER HB2 H 3.829 0.05 2 773 83 83 SER HB3 H 3.829 0.05 2 774 83 83 SER CA C 57.98 0.5 1 775 83 83 SER CB C 61.882 0.5 1 776 83 83 SER N N 108.622 0.5 1 777 85 85 PHE HA H 4.447 0.05 1 778 85 85 PHE HB2 H 2.844 0.05 2 779 85 85 PHE HB3 H 1.895 0.05 2 780 85 85 PHE HD1 H 7.05 0.05 3 781 85 85 PHE HD2 H 7.05 0.05 3 782 85 85 PHE HE1 H 7.239 0.05 3 783 85 85 PHE HE2 H 7.239 0.05 3 784 85 85 PHE C C 173.64 0.5 1 785 85 85 PHE CA C 55.6 0.5 1 786 85 85 PHE CB C 42.18 0.5 1 787 85 85 PHE CD1 C 131.9 0.5 3 788 85 85 PHE CD2 C 131.9 0.5 3 789 85 85 PHE CE1 C 130.1 0.5 3 790 85 85 PHE CE2 C 130.1 0.5 3 791 86 86 ASP H H 8.469 0.05 1 792 86 86 ASP HA H 4.934 0.05 1 793 86 86 ASP HB2 H 2.850 0.05 2 794 86 86 ASP HB3 H 2.648 0.05 2 795 86 86 ASP C C 177.91 0.5 1 796 86 86 ASP CA C 55.927 0.5 1 797 86 86 ASP CB C 41.109 0.5 1 798 86 86 ASP N N 119.276 0.5 1 799 87 87 GLY H H 9.163 0.05 1 800 87 87 GLY HA2 H 4.57 0.05 2 801 87 87 GLY HA3 H 3.701 0.05 2 802 87 87 GLY C C 175.18 0.5 1 803 87 87 GLY CA C 45.54 0.5 1 804 87 87 GLY N N 109.579 0.5 1 805 88 88 PHE H H 8.27 0.05 1 806 88 88 PHE HA H 4.653 0.05 1 807 88 88 PHE HB2 H 3.69 0.05 2 808 88 88 PHE HB3 H 3.448 0.05 2 809 88 88 PHE HD1 H 7.64 0.05 3 810 88 88 PHE HD2 H 7.64 0.05 3 811 88 88 PHE HE1 H 7.217 0.05 3 812 88 88 PHE HE2 H 7.217 0.05 3 813 88 88 PHE C C 172.62 0.5 1 814 88 88 PHE CA C 57.57 0.5 1 815 88 88 PHE CB C 38.75 0.5 1 816 88 88 PHE CD1 C 132.6 0.5 3 817 88 88 PHE CD2 C 132.6 0.5 3 818 88 88 PHE CE1 C 129.6 0.5 3 819 88 88 PHE CE2 C 129.6 0.5 3 820 88 88 PHE N N 121.3 0.5 1 821 89 89 ARG H H 9.056 0.05 1 822 89 89 ARG HA H 5.652 0.05 1 823 89 89 ARG HB2 H 1.835 0.05 2 824 89 89 ARG HB3 H 1.785 0.05 2 825 89 89 ARG HD2 H 3.355 0.05 2 826 89 89 ARG HD3 H 2.887 0.05 2 827 89 89 ARG HG2 H 1.506 0.05 2 828 89 89 ARG HG3 H 1.239 0.05 2 829 89 89 ARG C C 174.99 0.5 1 830 89 89 ARG CA C 54.067 0.5 1 831 89 89 ARG CB C 35.63 0.5 1 832 89 89 ARG CD C 43.95 0.5 1 833 89 89 ARG CG C 27.87 0.5 1 834 89 89 ARG N N 120.2 0.5 1 835 90 90 LEU H H 9.487 0.05 1 836 90 90 LEU HA H 5.244 0.05 1 837 90 90 LEU HB2 H 1.676 0.05 1 838 90 90 LEU HB3 H 1.459 0.05 1 839 90 90 LEU HD1 H 0.889 0.05 2 840 90 90 LEU HD2 H 0.889 0.05 2 841 90 90 LEU HG H 1.272 0.05 1 842 90 90 LEU C C 173.05 0.5 1 843 90 90 LEU CA C 53.25 0.5 1 844 90 90 LEU CB C 44.87 0.5 1 845 90 90 LEU CD1 C 26.027 0.5 2 846 90 90 LEU CD2 C 26.027 0.5 2 847 90 90 LEU CG C 26.325 0.5 1 848 90 90 LEU N N 128.373 0.5 1 849 91 91 HIS H H 9.474 0.05 1 850 91 91 HIS HA H 5.357 0.05 1 851 91 91 HIS HB2 H 3.327 0.05 2 852 91 91 HIS HB3 H 2.502 0.05 2 853 91 91 HIS HD2 H 6.38 0.05 1 854 91 91 HIS HE1 H 7.348 0.05 1 855 91 91 HIS C C 173.87 0.5 1 856 91 91 HIS CA C 54.320 0.5 1 857 91 91 HIS CB C 36.07 0.5 1 858 91 91 HIS CD2 C 117.5 0.5 1 859 91 91 HIS CE1 C 137.5 0.5 1 860 91 91 HIS N N 125.565 0.5 1 861 92 92 ILE H H 8.341 0.05 1 862 92 92 ILE HA H 4.045 0.05 1 863 92 92 ILE HB H 1.372 0.05 1 864 92 92 ILE HD1 H 0.893 0.05 1 865 92 92 ILE HG12 H 1.783 0.05 2 866 92 92 ILE HG13 H 0.778 0.05 2 867 92 92 ILE HG2 H 0.472 0.05 1 868 92 92 ILE C C 173.35 0.5 1 869 92 92 ILE CA C 61.38 0.5 1 870 92 92 ILE CB C 40.04 0.5 1 871 92 92 ILE CD1 C 16.59 0.5 1 872 92 92 ILE CG1 C 27.43 0.5 1 873 92 92 ILE CG2 C 18.25 0.5 1 874 92 92 ILE N N 126.939 0.5 1 875 93 93 ILE H H 8.754 0.05 1 876 93 93 ILE HA H 3.744 0.05 1 877 93 93 ILE HB H 1.538 0.05 1 878 93 93 ILE HD1 H 0.707 0.05 1 879 93 93 ILE HG12 H 1.171 0.05 2 880 93 93 ILE HG13 H 0.807 0.05 2 881 93 93 ILE HG2 H 0.682 0.05 1 882 93 93 ILE C C 174.45 0.5 1 883 93 93 ILE CA C 60.48 0.5 1 884 93 93 ILE CB C 41.25 0.5 1 885 93 93 ILE CD1 C 14.06 0.5 1 886 93 93 ILE CG1 C 28.19 0.5 1 887 93 93 ILE CG2 C 18.0 0.5 1 888 93 93 ILE N N 126.486 0.5 1 889 94 94 ASP H H 7.976 0.05 1 890 94 94 ASP HA H 4.881 0.05 1 891 94 94 ASP HB2 H 2.955 0.05 2 892 94 94 ASP HB3 H 2.305 0.05 2 893 94 94 ASP C C 176.71 0.5 1 894 94 94 ASP CA C 52.170 0.5 1 895 94 94 ASP CB C 42.0 0.5 1 896 94 94 ASP N N 124.752 0.5 1 897 95 95 LEU H H 9.218 0.05 1 898 95 95 LEU HA H 4.111 0.05 1 899 95 95 LEU HB2 H 1.561 0.05 2 900 95 95 LEU HB3 H 1.561 0.05 2 901 95 95 LEU HD1 H 0.7336 0.05 2 902 95 95 LEU HD2 H 0.7336 0.05 2 903 95 95 LEU HG H 0.746 0.05 1 904 95 95 LEU C C 177.23 0.5 1 905 95 95 LEU CA C 55.553 0.5 1 906 95 95 LEU CB C 42.38 0.5 1 907 95 95 LEU CD1 C 22.19 0.5 2 908 95 95 LEU CD2 C 22.19 0.5 2 909 95 95 LEU CG C 25.61 0.5 1 910 95 95 LEU N N 126.286 0.5 1 911 96 96 ASP H H 8.762 0.05 1 912 96 96 ASP HA H 4.946 0.05 1 913 96 96 ASP HB2 H 2.73 0.05 2 914 96 96 ASP HB3 H 2.41 0.05 2 915 96 96 ASP CA C 52.598 0.5 1 916 96 96 ASP CB C 41.4 0.5 1 917 96 96 ASP N N 120.843 0.5 1 stop_ save_