data_16355 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of a Putative Uncharacterized Protein obtained from Arabidopsis thaliana: Northeast Structural Genomics Consortium target AR3449A ; _BMRB_accession_number 16355 _BMRB_flat_file_name bmr16355.str _Entry_type original _Submission_date 2009-06-16 _Accession_date 2009-06-16 _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 Mani Rajeswari . . 2 Gurla Swapna V.T. . 3 Shastry Ritu . . 4 Ciccosanti Colleen . . 5 Foote Erica . . 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_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 442 "13C chemical shifts" 342 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-22 original author . stop_ _Original_release_date 2012-02-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Solution Structure of a Putative Uncharacterized Protein obtained from Arabidopsis thaliana: Northeast Structural Genomics Consortium Target AR3449A' _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 Ciccosanti Colleen . . 5 Foote Erica . . 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 AR3449A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AR3449A $AR3449A 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_AR3449A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AR3449A _Molecular_mass 9679.103 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; MGHHHHHHSHMKFLVENLNG SSFELEVDYRDTLLVVKQKI ERSQHIPVSKQTLIVDGIVI LREDLTVEQCQIVPTSDIQL EVSS ; 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 MET 12 LYS 13 PHE 14 LEU 15 VAL 16 GLU 17 ASN 18 LEU 19 ASN 20 GLY 21 SER 22 SER 23 PHE 24 GLU 25 LEU 26 GLU 27 VAL 28 ASP 29 TYR 30 ARG 31 ASP 32 THR 33 LEU 34 LEU 35 VAL 36 VAL 37 LYS 38 GLN 39 LYS 40 ILE 41 GLU 42 ARG 43 SER 44 GLN 45 HIS 46 ILE 47 PRO 48 VAL 49 SER 50 LYS 51 GLN 52 THR 53 LEU 54 ILE 55 VAL 56 ASP 57 GLY 58 ILE 59 VAL 60 ILE 61 LEU 62 ARG 63 GLU 64 ASP 65 LEU 66 THR 67 VAL 68 GLU 69 GLN 70 CYS 71 GLN 72 ILE 73 VAL 74 PRO 75 THR 76 SER 77 ASP 78 ILE 79 GLN 80 LEU 81 GLU 82 VAL 83 SER 84 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-05 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 2KK8 "Nmr Solution Structure Of A Putative Uncharacterized Protein Obtained From Arabidopsis Thaliana: Northeast Structural Genomics " 100.00 84 100.00 100.00 7.36e-52 EMBL CAB81069 "putative protein (ubiquitin like) [Arabidopsis thaliana]" 88.10 129 100.00 100.00 5.09e-43 GB AEE82498 "ubiquitin family protein [Arabidopsis thaliana]" 88.10 129 100.00 100.00 5.09e-43 REF NP_192436 "ubiquitin family protein [Arabidopsis thaliana]" 88.10 129 100.00 100.00 5.09e-43 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 $AR3449A 'thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana OrderedLocusNames:At4g05270 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 $AR3449A 'recombinant technology' . Escherichia coli 'BL21(DE3)+ Magic' pET21-23C stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 1.11mM loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AR3449A 1.11 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' MES 20 mM 'natural abundance' DDT 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.22mM, 5%D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AR3449A 1.22 mM '[U-10% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' MES 20 mM 'natural abundance' DDT 10 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 AutoStruct _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_1 save_ save_3D_1H-13C_aliphatic_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C aliphatic 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_1 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_(4,3)D_GFT-HNNCABCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT-HNNCABCA' _Sample_label $sample_1 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_1 save_ save_3D_GFT-HNNCABCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D GFT-HNNCABCA' _Sample_label $sample_1 save_ save_3D_GFT-CABCA(CO)NHN_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D GFT-CABCA(CO)NHN' _Sample_label $sample_1 save_ save_3D_HNCO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C aromatic NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_11 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT-CABCA(CO)NHN' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D GFT-HNNCABCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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 'ionic strength' . . M pH 6.5 . pH pressure 1 . atm temperature 293 . K 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 protons' 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 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 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_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name AR3449A _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 9 9 SER HA H 4.411 0.05 1 2 9 9 SER HB2 H 3.889 0.05 2 3 9 9 SER HB3 H 3.772 0.05 2 4 9 9 SER C C 173.480 0.50 1 5 9 9 SER CA C 58.858 0.50 1 6 9 9 SER CB C 64.020 0.50 1 7 10 10 HIS H H 8.133 0.05 1 8 10 10 HIS HA H 5.113 0.05 1 9 10 10 HIS HB2 H 3.081 0.05 2 10 10 10 HIS HB3 H 3.007 0.05 2 11 10 10 HIS C C 174.630 0.50 1 12 10 10 HIS CA C 55.222 0.50 1 13 10 10 HIS CB C 31.123 0.50 1 14 10 10 HIS N N 119.460 0.50 1 15 11 11 MET H H 8.788 0.05 1 16 11 11 MET HA H 4.419 0.05 1 17 11 11 MET HB2 H 1.754 0.05 2 18 11 11 MET HB3 H 1.572 0.05 2 19 11 11 MET HG2 H 2.252 0.05 2 20 11 11 MET HG3 H 2.132 0.05 2 21 11 11 MET C C 173.440 0.50 1 22 11 11 MET CA C 55.211 0.50 1 23 11 11 MET CB C 37.442 0.50 1 24 11 11 MET CG C 32.624 0.50 1 25 11 11 MET N N 120.938 0.50 1 26 12 12 LYS H H 8.044 0.05 1 27 12 12 LYS HA H 5.065 0.05 1 28 12 12 LYS HB2 H 1.601 0.05 2 29 12 12 LYS HB3 H 1.515 0.05 2 30 12 12 LYS HD2 H 1.584 0.05 2 31 12 12 LYS HD3 H 1.584 0.05 2 32 12 12 LYS HG2 H 1.26 0.05 2 33 12 12 LYS HG3 H 1.16 0.05 2 34 12 12 LYS C C 175.010 0.50 1 35 12 12 LYS CA C 55.048 0.50 1 36 12 12 LYS CB C 34.549 0.50 1 37 12 12 LYS CD C 29.372 0.50 1 38 12 12 LYS CE C 41.738 0.50 1 39 12 12 LYS CG C 24.979 0.50 1 40 12 12 LYS N N 121.691 0.50 1 41 13 13 PHE H H 9.045 0.05 1 42 13 13 PHE HA H 4.758 0.05 1 43 13 13 PHE HB2 H 2.989 0.05 2 44 13 13 PHE HB3 H 2.406 0.05 2 45 13 13 PHE HD1 H 7.02 0.05 2 46 13 13 PHE HD2 H 7.02 0.05 2 47 13 13 PHE HE1 H 7.026 0.05 2 48 13 13 PHE C C 174.280 0.50 1 49 13 13 PHE CA C 56.904 0.50 1 50 13 13 PHE CB C 43.225 0.50 1 51 13 13 PHE CD1 C 134.06 0.50 2 52 13 13 PHE CD2 C 134.06 0.50 2 53 13 13 PHE CE1 C 131.5 0.50 2 54 13 13 PHE CE2 C 131.5 0.50 2 55 13 13 PHE N N 123.044 0.50 1 56 14 14 LEU H H 8.711 0.05 1 57 14 14 LEU HA H 4.574 0.05 1 58 14 14 LEU HB2 H 1.787 0.05 2 59 14 14 LEU HB3 H 1.381 0.05 2 60 14 14 LEU HD1 H 0.853 0.05 2 61 14 14 LEU HD2 H 0.7256 0.05 2 62 14 14 LEU HG H 1.279 0.05 1 63 14 14 LEU C C 175.610 0.50 1 64 14 14 LEU CA C 54.090 0.50 1 65 14 14 LEU CB C 41.165 0.50 1 66 14 14 LEU CD1 C 25.112 0.50 2 67 14 14 LEU CD2 C 23.420 0.50 2 68 14 14 LEU CG C 27.623 0.50 1 69 14 14 LEU N N 124.039 0.50 1 70 15 15 VAL H H 8.892 0.05 1 71 15 15 VAL HA H 3.691 0.05 1 72 15 15 VAL HB H 0.455 0.05 1 73 15 15 VAL HG1 H 0.464 0.05 2 74 15 15 VAL HG2 H 0.285 0.05 2 75 15 15 VAL C C 174.660 0.50 1 76 15 15 VAL CA C 61.996 0.50 1 77 15 15 VAL CB C 31.177 0.50 1 78 15 15 VAL CG1 C 22.25 0.50 2 79 15 15 VAL CG2 C 22.1 0.50 2 80 15 15 VAL N N 130.031 0.50 1 81 16 16 GLU H H 7.681 0.05 1 82 16 16 GLU HA H 4.416 0.05 1 83 16 16 GLU HB2 H 2.047 0.05 2 84 16 16 GLU HB3 H 1.909 0.05 2 85 16 16 GLU HG2 H 2.233 0.05 2 86 16 16 GLU HG3 H 1.987 0.05 2 87 16 16 GLU C C 174.930 0.50 1 88 16 16 GLU CA C 54.993 0.50 1 89 16 16 GLU CB C 30.624 0.50 1 90 16 16 GLU CG C 35.728 0.50 1 91 16 16 GLU N N 126.013 0.50 1 92 17 17 ASN H H 8.356 0.05 1 93 17 17 ASN HA H 5.203 0.05 1 94 17 17 ASN HB2 H 3.172 0.05 2 95 17 17 ASN HB3 H 2.418 0.05 2 96 17 17 ASN HD21 H 7.579 0.05 2 97 17 17 ASN HD22 H 6.346 0.05 2 98 17 17 ASN C C 176.870 0.50 1 99 17 17 ASN CA C 51.718 0.50 1 100 17 17 ASN CB C 38.934 0.50 1 101 17 17 ASN N N 126.216 0.50 1 102 17 17 ASN ND2 N 108.5 0.50 1 103 18 18 LEU H H 9.240 0.05 1 104 18 18 LEU HA H 4.204 0.05 1 105 18 18 LEU HB2 H 1.861 0.05 2 106 18 18 LEU HB3 H 1.699 0.05 2 107 18 18 LEU HD1 H 0.852 0.05 2 108 18 18 LEU HD2 H 0.808 0.05 2 109 18 18 LEU HG H 1.818 0.05 1 110 18 18 LEU C C 177.640 0.50 1 111 18 18 LEU CA C 57.187 0.50 1 112 18 18 LEU CB C 40.901 0.50 1 113 18 18 LEU CD1 C 25.310 0.50 2 114 18 18 LEU CD2 C 22.523 0.50 2 115 18 18 LEU CG C 27.900 0.50 1 116 18 18 LEU N N 128.420 0.50 1 117 19 19 ASN H H 8.726 0.05 1 118 19 19 ASN HA H 4.838 0.05 1 119 19 19 ASN HB2 H 2.983 0.05 2 120 19 19 ASN HB3 H 2.755 0.05 2 121 19 19 ASN HD21 H 7.643 0.05 2 122 19 19 ASN HD22 H 6.876 0.05 2 123 19 19 ASN C C 175.350 0.50 1 124 19 19 ASN CA C 53.026 0.50 1 125 19 19 ASN CB C 39.270 0.50 1 126 19 19 ASN N N 117.089 0.50 1 127 19 19 ASN ND2 N 110.6 0.50 1 128 20 20 GLY H H 7.899 0.05 1 129 20 20 GLY HA2 H 4.217 0.05 2 130 20 20 GLY HA3 H 3.977 0.05 2 131 20 20 GLY C C 173.010 0.50 1 132 20 20 GLY CA C 46.072 0.50 1 133 20 20 GLY N N 108.740 0.50 1 134 21 21 SER H H 8.403 0.05 1 135 21 21 SER HA H 4.779 0.05 1 136 21 21 SER HB2 H 4.050 0.05 2 137 21 21 SER HB3 H 4.050 0.05 2 138 21 21 SER C C 174.030 0.50 1 139 21 21 SER CA C 58.309 0.50 1 140 21 21 SER CB C 64.686 0.50 1 141 21 21 SER N N 117.835 0.50 1 142 22 22 SER H H 8.719 0.05 1 143 22 22 SER HA H 5.183 0.05 1 144 22 22 SER HB2 H 3.904 0.05 2 145 22 22 SER HB3 H 3.707 0.05 2 146 22 22 SER C C 173.360 0.50 1 147 22 22 SER CA C 58.467 0.50 1 148 22 22 SER CB C 64.729 0.50 1 149 22 22 SER N N 117.510 0.50 1 150 23 23 PHE H H 8.029 0.05 1 151 23 23 PHE HA H 4.979 0.05 1 152 23 23 PHE HB2 H 3.091 0.05 2 153 23 23 PHE HB3 H 2.993 0.05 2 154 23 23 PHE HD1 H 7.042 0.05 2 155 23 23 PHE HD2 H 7.042 0.05 2 156 23 23 PHE HE1 H 7.098 0.05 2 157 23 23 PHE HE2 H 7.098 0.05 2 158 23 23 PHE C C 172.250 0.50 1 159 23 23 PHE CA C 55.813 0.50 1 160 23 23 PHE CB C 40.838 0.50 1 161 23 23 PHE CD1 C 133.1 0.50 2 162 23 23 PHE CD2 C 133.1 0.50 2 163 23 23 PHE CE1 C 131.4 0.50 2 164 23 23 PHE CE2 C 131.4 0.50 2 165 23 23 PHE N N 116.382 0.50 1 166 24 24 GLU H H 8.778 0.05 1 167 24 24 GLU HA H 5.154 0.05 1 168 24 24 GLU HB2 H 1.989 0.05 2 169 24 24 GLU HB3 H 1.884 0.05 2 170 24 24 GLU HG2 H 2.258 0.05 2 171 24 24 GLU HG3 H 2.064 0.05 2 172 24 24 GLU C C 175.620 0.50 1 173 24 24 GLU CA C 55.667 0.50 1 174 24 24 GLU CB C 31.848 0.50 1 175 24 24 GLU CG C 37.492 0.50 1 176 24 24 GLU N N 120.361 0.50 1 177 25 25 LEU H H 9.146 0.05 1 178 25 25 LEU HA H 4.752 0.05 1 179 25 25 LEU HB2 H 1.686 0.05 2 180 25 25 LEU HB3 H 1.362 0.05 2 181 25 25 LEU HD1 H 1.068 0.05 2 182 25 25 LEU HD2 H 1.068 0.05 2 183 25 25 LEU HG H 0.773 0.05 1 184 25 25 LEU C C 173.970 0.50 1 185 25 25 LEU CA C 54.083 0.50 1 186 25 25 LEU CB C 48.245 0.50 1 187 25 25 LEU CD1 C 23.37 0.50 2 188 25 25 LEU CD2 C 23.37 0.50 2 189 25 25 LEU CG C 26.837 0.50 1 190 25 25 LEU N N 125.998 0.50 1 191 26 26 GLU H H 8.635 0.05 1 192 26 26 GLU HA H 5.264 0.05 1 193 26 26 GLU HB2 H 1.949 0.05 2 194 26 26 GLU HB3 H 1.883 0.05 2 195 26 26 GLU HG2 H 2.179 0.05 2 196 26 26 GLU HG3 H 1.997 0.05 2 197 26 26 GLU C C 175.820 0.50 1 198 26 26 GLU CA C 55.038 0.50 1 199 26 26 GLU CB C 31.572 0.50 1 200 26 26 GLU CG C 37.011 0.50 1 201 26 26 GLU N N 127.123 0.50 1 202 27 27 VAL H H 8.991 0.05 1 203 27 27 VAL HA H 4.415 0.05 1 204 27 27 VAL HB H 2.238 0.05 1 205 27 27 VAL HG1 H 0.884 0.05 2 206 27 27 VAL HG2 H 0.8125 0.05 2 207 27 27 VAL C C 172.490 0.50 1 208 27 27 VAL CA C 59.674 0.50 1 209 27 27 VAL CB C 35.304 0.50 1 210 27 27 VAL CG1 C 23.03 0.50 2 211 27 27 VAL CG2 C 20.621 0.50 2 212 27 27 VAL N N 119.211 0.50 1 213 28 28 ASP H H 8.476 0.05 1 214 28 28 ASP HA H 5.249 0.05 1 215 28 28 ASP HB2 H 2.728 0.05 2 216 28 28 ASP HB3 H 2.362 0.05 2 217 28 28 ASP C C 177.400 0.50 1 218 28 28 ASP CA C 52.056 0.50 1 219 28 28 ASP CB C 44.901 0.50 1 220 28 28 ASP N N 124.842 0.50 1 221 29 29 TYR H H 8.445 0.05 1 222 29 29 TYR HA H 4.072 0.05 1 223 29 29 TYR HB2 H 3.169 0.05 2 224 29 29 TYR HB3 H 2.994 0.05 2 225 29 29 TYR HD1 H 7.04 0.05 2 226 29 29 TYR HD2 H 7.04 0.05 2 227 29 29 TYR HE1 H 6.78 0.05 2 228 29 29 TYR HE2 H 6.78 0.05 2 229 29 29 TYR C C 175.660 0.50 1 230 29 29 TYR CA C 61.426 0.50 1 231 29 29 TYR CB C 38.010 0.50 1 232 29 29 TYR CD1 C 133.1 0.50 2 233 29 29 TYR CD2 C 133.1 0.50 2 234 29 29 TYR CE1 C 118.7 0.50 2 235 29 29 TYR CE2 C 118.7 0.50 2 236 29 29 TYR N N 124.260 0.50 1 237 30 30 ARG H H 8.546 0.05 1 238 30 30 ARG HA H 4.197 0.05 1 239 30 30 ARG HB2 H 1.909 0.05 2 240 30 30 ARG HB3 H 1.633 0.05 2 241 30 30 ARG HD2 H 3.096 0.05 2 242 30 30 ARG HD3 H 3.048 0.05 2 243 30 30 ARG HG2 H 1.452 0.05 2 244 30 30 ARG HG3 H 1.024 0.05 2 245 30 30 ARG C C 177.100 0.50 1 246 30 30 ARG CA C 55.649 0.50 1 247 30 30 ARG CB C 29.860 0.50 1 248 30 30 ARG CD C 43.206 0.50 1 249 30 30 ARG CG C 26.873 0.50 1 250 30 30 ARG N N 115.302 0.50 1 251 31 31 ASP H H 7.968 0.05 1 252 31 31 ASP HA H 4.490 0.05 1 253 31 31 ASP HB2 H 2.927 0.05 2 254 31 31 ASP HB3 H 2.594 0.05 2 255 31 31 ASP C C 176.760 0.50 1 256 31 31 ASP CA C 55.684 0.50 1 257 31 31 ASP CB C 40.876 0.50 1 258 31 31 ASP N N 121.691 0.50 1 259 32 32 THR H H 7.287 0.05 1 260 32 32 THR HA H 4.791 0.05 1 261 32 32 THR HG2 H 1.302 0.05 1 262 32 32 THR C C 176.020 0.50 1 263 32 32 THR CA C 60.551 0.50 1 264 32 32 THR CB C 71.23 0.50 1 265 32 32 THR CG2 C 22.2 0.50 1 266 32 32 THR N N 110.100 0.50 1 267 33 33 LEU H H 8.337 0.05 1 268 33 33 LEU HA H 3.989 0.05 1 269 33 33 LEU HB2 H 1.785 0.05 2 270 33 33 LEU HB3 H 1.663 0.05 2 271 33 33 LEU HD1 H 0.876 0.05 2 272 33 33 LEU HD2 H 0.694 0.05 2 273 33 33 LEU HG H 1.813 0.05 1 274 33 33 LEU CA C 56.959 0.50 1 275 33 33 LEU CB C 40.246 0.50 1 276 33 33 LEU CD1 C 25.058 0.50 2 277 33 33 LEU CD2 C 22.280 0.50 2 278 33 33 LEU CG C 28.120 0.50 1 279 33 33 LEU N N 122.213 0.50 1 280 34 34 LEU H H 8.085 0.05 1 281 34 34 LEU HA H 4.056 0.05 1 282 34 34 LEU HB2 H 1.759 0.05 2 283 34 34 LEU HB3 H 1.453 0.05 2 284 34 34 LEU HD1 H 0.882 0.05 2 285 34 34 LEU HD2 H 0.934 0.05 2 286 34 34 LEU HG H 1.407 0.05 1 287 34 34 LEU C C 177.660 0.50 1 288 34 34 LEU CA C 58.727 0.50 1 289 34 34 LEU CB C 41.422 0.50 1 290 34 34 LEU CD1 C 25.645 0.50 2 291 34 34 LEU CD2 C 22.389 0.50 2 292 34 34 LEU CG C 27.148 0.50 1 293 34 34 LEU N N 118.832 0.50 1 294 35 35 VAL H H 7.526 0.05 1 295 35 35 VAL HA H 3.792 0.05 1 296 35 35 VAL HB H 2.393 0.05 1 297 35 35 VAL HG1 H 1.12 0.05 2 298 35 35 VAL HG2 H 0.988 0.05 2 299 35 35 VAL C C 178.710 0.50 1 300 35 35 VAL CA C 66.622 0.50 1 301 35 35 VAL CB C 31.173 0.50 1 302 35 35 VAL CG1 C 23.547 0.50 2 303 35 35 VAL CG2 C 20.587 0.50 2 304 35 35 VAL N N 120.871 0.50 1 305 36 36 VAL H H 8.297 0.05 1 306 36 36 VAL HA H 3.416 0.05 1 307 36 36 VAL HB H 2.442 0.05 1 308 36 36 VAL HG1 H 1.015 0.05 2 309 36 36 VAL HG2 H 0.824 0.05 2 310 36 36 VAL C C 177.670 0.50 1 311 36 36 VAL CA C 68.326 0.50 1 312 36 36 VAL CB C 30.716 0.50 1 313 36 36 VAL CG1 C 23.48 0.50 2 314 36 36 VAL CG2 C 21.96 0.50 2 315 36 36 VAL N N 120.635 0.50 1 316 37 37 LYS H H 8.287 0.05 1 317 37 37 LYS HA H 4.637 0.05 1 318 37 37 LYS HB2 H 2.060 0.05 2 319 37 37 LYS HB3 H 1.672 0.05 2 320 37 37 LYS HD2 H 1.647 0.05 2 321 37 37 LYS HD3 H 1.647 0.05 2 322 37 37 LYS HG2 H 1.804 0.05 2 323 37 37 LYS HG3 H 1.538 0.05 2 324 37 37 LYS C C 180.740 0.50 1 325 37 37 LYS CA C 59.615 0.50 1 326 37 37 LYS CB C 33.745 0.50 1 327 37 37 LYS CD C 31.048 0.50 1 328 37 37 LYS CE C 42.124 0.50 1 329 37 37 LYS CG C 26.257 0.50 1 330 37 37 LYS N N 118.475 0.50 1 331 38 38 GLN H H 8.961 0.05 1 332 38 38 GLN HA H 3.853 0.05 1 333 38 38 GLN HB2 H 2.560 0.05 2 334 38 38 GLN HB3 H 1.910 0.05 2 335 38 38 GLN HE21 H 7.509 0.05 2 336 38 38 GLN HE22 H 6.622 0.05 2 337 38 38 GLN HG2 H 2.699 0.05 2 338 38 38 GLN HG3 H 2.385 0.05 2 339 38 38 GLN C C 179.750 0.50 1 340 38 38 GLN CA C 59.363 0.50 1 341 38 38 GLN CB C 27.501 0.50 1 342 38 38 GLN CG C 34.56 0.50 1 343 38 38 GLN N N 122.078 0.50 1 344 38 38 GLN NE2 N 109.9 0.50 1 345 39 39 LYS H H 8.890 0.05 1 346 39 39 LYS HA H 3.997 0.05 1 347 39 39 LYS HB2 H 2.386 0.05 2 348 39 39 LYS HB3 H 1.893 0.05 2 349 39 39 LYS HD2 H 1.57 0.05 2 350 39 39 LYS HD3 H 1.57 0.05 2 351 39 39 LYS HG2 H 1.894 0.05 2 352 39 39 LYS HG3 H 1.994 0.05 2 353 39 39 LYS C C 180.520 0.50 1 354 39 39 LYS CA C 60.656 0.50 1 355 39 39 LYS CB C 33.038 0.50 1 356 39 39 LYS CD C 30.778 0.50 1 357 39 39 LYS CE C 42.034 0.50 1 358 39 39 LYS CG C 27.508 0.50 1 359 39 39 LYS N N 123.410 0.50 1 360 40 40 ILE H H 8.323 0.05 1 361 40 40 ILE HA H 3.441 0.05 1 362 40 40 ILE HB H 2.448 0.05 1 363 40 40 ILE HD1 H 0.962 0.05 1 364 40 40 ILE HG12 H 2.234 0.05 2 365 40 40 ILE HG13 H 1.01 0.05 2 366 40 40 ILE HG2 H 0.599 0.05 1 367 40 40 ILE C C 177.690 0.50 1 368 40 40 ILE CA C 66.207 0.50 1 369 40 40 ILE CB C 36.796 0.50 1 370 40 40 ILE CD1 C 13.731 0.50 1 371 40 40 ILE CG1 C 30.905 0.50 1 372 40 40 ILE CG2 C 16.854 0.50 1 373 40 40 ILE N N 123.462 0.50 1 374 41 41 GLU H H 8.765 0.05 1 375 41 41 GLU HA H 3.884 0.05 1 376 41 41 GLU HB2 H 2.163 0.05 2 377 41 41 GLU HB3 H 2.077 0.05 2 378 41 41 GLU HG2 H 2.032 0.05 2 379 41 41 GLU HG3 H 2.032 0.05 2 380 41 41 GLU CA C 60.561 0.50 1 381 41 41 GLU CB C 29.692 0.50 1 382 41 41 GLU CG C 36.95 0.50 1 383 41 41 GLU N N 123.640 0.50 1 384 42 42 ARG H H 8.076 0.05 1 385 42 42 ARG HA H 3.977 0.05 1 386 42 42 ARG HB2 H 1.893 0.05 2 387 42 42 ARG HB3 H 1.834 0.05 2 388 42 42 ARG HD2 H 3.211 0.05 2 389 42 42 ARG HD3 H 3.211 0.05 2 390 42 42 ARG C C 177.150 0.50 1 391 42 42 ARG CA C 59.058 0.50 1 392 42 42 ARG CB C 30.522 0.50 1 393 42 42 ARG CD C 43.450 0.50 1 394 42 42 ARG CG C 27.887 0.50 1 395 42 42 ARG N N 118.500 0.50 1 396 43 43 SER H H 7.678 0.05 1 397 43 43 SER HA H 4.309 0.05 1 398 43 43 SER HB2 H 3.943 0.05 2 399 43 43 SER HB3 H 3.845 0.05 2 400 43 43 SER C C 175.660 0.50 1 401 43 43 SER CA C 59.368 0.50 1 402 43 43 SER CB C 63.853 0.50 1 403 43 43 SER N N 109.702 0.50 1 404 44 44 GLN H H 8.539 0.05 1 405 44 44 GLN HA H 4.016 0.05 1 406 44 44 GLN HB2 H 1.850 0.05 2 407 44 44 GLN HB3 H 1.309 0.05 2 408 44 44 GLN HE21 H 7.073 0.05 2 409 44 44 GLN HE22 H 6.984 0.05 2 410 44 44 GLN HG2 H 1.512 0.05 2 411 44 44 GLN HG3 H 0.312 0.05 2 412 44 44 GLN C C 175.860 0.50 1 413 44 44 GLN CA C 53.760 0.50 1 414 44 44 GLN CB C 30.206 0.50 1 415 44 44 GLN CG C 31.973 0.50 1 416 44 44 GLN N N 115.380 0.50 1 417 44 44 GLN NE2 N 115.9 0.50 1 418 45 45 HIS H H 7.709 0.05 1 419 45 45 HIS HA H 4.488 0.05 1 420 45 45 HIS HB2 H 3.481 0.05 2 421 45 45 HIS HB3 H 3.227 0.05 2 422 45 45 HIS HD2 H 6.993 0.05 1 423 45 45 HIS HE1 H 8.024 0.05 1 424 45 45 HIS C C 173.800 0.50 1 425 45 45 HIS CA C 56.146 0.50 1 426 45 45 HIS CB C 25.720 0.50 1 427 45 45 HIS CD2 C 119.5 0.50 1 428 45 45 HIS CE1 C 137.8 0.50 1 429 45 45 HIS N N 113.961 0.50 1 430 46 46 ILE H H 6.131 0.05 1 431 46 46 ILE HA H 4.505 0.05 1 432 46 46 ILE HB H 1.241 0.05 1 433 46 46 ILE HD1 H 0.593 0.05 1 434 46 46 ILE HG12 H 1.335 0.05 2 435 46 46 ILE HG13 H 0.92 0.05 2 436 46 46 ILE HG2 H 0.856 0.05 1 437 46 46 ILE CA C 57.589 0.50 1 438 46 46 ILE CB C 41.226 0.50 1 439 46 46 ILE CD1 C 14.13 0.50 1 440 46 46 ILE CG1 C 26.42 0.50 1 441 46 46 ILE CG2 C 18.41 0.50 1 442 46 46 ILE N N 119.646 0.50 1 443 47 47 PRO HA H 4.555 0.05 1 444 47 47 PRO HB2 H 2.415 0.05 2 445 47 47 PRO HB3 H 1.734 0.05 2 446 47 47 PRO HD2 H 4.08 0.05 2 447 47 47 PRO HD3 H 3.526 0.05 2 448 47 47 PRO HG2 H 2.007 0.05 2 449 47 47 PRO HG3 H 2.007 0.05 2 450 47 47 PRO C C 178.470 0.50 1 451 47 47 PRO CA C 62.872 0.50 1 452 47 47 PRO CB C 32.486 0.50 1 453 47 47 PRO CD C 51.053 0.50 1 454 47 47 PRO CG C 28.066 0.50 1 455 48 48 VAL H H 8.387 0.05 1 456 48 48 VAL HA H 3.641 0.05 1 457 48 48 VAL HB H 1.990 0.05 1 458 48 48 VAL HG1 H 0.885 0.05 2 459 48 48 VAL HG2 H 0.885 0.05 2 460 48 48 VAL C C 178.920 0.50 1 461 48 48 VAL CA C 67.084 0.50 1 462 48 48 VAL CB C 32.290 0.50 1 463 48 48 VAL CG1 C 21.880 0.50 2 464 48 48 VAL CG2 C 21.88 0.50 2 465 48 48 VAL N N 123.732 0.50 1 466 49 49 SER H H 8.562 0.05 1 467 49 49 SER HA H 4.170 0.05 1 468 49 49 SER HB2 H 3.974 0.05 2 469 49 49 SER HB3 H 3.904 0.05 2 470 49 49 SER C C 175.180 0.50 1 471 49 49 SER CA C 60.412 0.50 1 472 49 49 SER CB C 62.523 0.50 1 473 49 49 SER N N 112.133 0.50 1 474 50 50 LYS H H 7.726 0.05 1 475 50 50 LYS HA H 4.517 0.05 1 476 50 50 LYS HB2 H 2.350 0.05 2 477 50 50 LYS HB3 H 1.630 0.05 2 478 50 50 LYS HD2 H 1.566 0.05 2 479 50 50 LYS HD3 H 1.494 0.05 2 480 50 50 LYS C C 175.950 0.50 1 481 50 50 LYS CA C 55.375 0.50 1 482 50 50 LYS CB C 32.707 0.50 1 483 50 50 LYS CD C 28.482 0.50 1 484 50 50 LYS CE C 42.394 0.50 1 485 50 50 LYS CG C 25.478 0.50 1 486 50 50 LYS N N 119.050 0.50 1 487 51 51 GLN H H 7.403 0.05 1 488 51 51 GLN HA H 4.342 0.05 1 489 51 51 GLN HB2 H 1.982 0.05 2 490 51 51 GLN HB3 H 1.982 0.05 2 491 51 51 GLN HE21 H 6.581 0.05 2 492 51 51 GLN HE22 H 6.265 0.05 2 493 51 51 GLN HG2 H 2.656 0.05 2 494 51 51 GLN HG3 H 2.656 0.05 2 495 51 51 GLN C C 176.540 0.50 1 496 51 51 GLN CA C 56.990 0.50 1 497 51 51 GLN CB C 32.016 0.50 1 498 51 51 GLN CG C 33.262 0.50 1 499 51 51 GLN N N 118.895 0.50 1 500 51 51 GLN NE2 N 104.3 0.50 1 501 52 52 THR H H 8.750 0.05 1 502 52 52 THR HA H 4.422 0.05 1 503 52 52 THR HB H 4.069 0.05 1 504 52 52 THR HG2 H 1.121 0.05 1 505 52 52 THR C C 172.490 0.50 1 506 52 52 THR CA C 62.834 0.50 1 507 52 52 THR CB C 70.566 0.50 1 508 52 52 THR CG2 C 21.7 0.50 1 509 52 52 THR N N 120.071 0.50 1 510 53 53 LEU H H 9.059 0.05 1 511 53 53 LEU HA H 4.887 0.05 1 512 53 53 LEU HB2 H 1.557 0.05 2 513 53 53 LEU HB3 H 1.241 0.05 2 514 53 53 LEU HD1 H 0.756 0.05 2 515 53 53 LEU HD2 H 0.700 0.05 2 516 53 53 LEU HG H 1.48 0.05 1 517 53 53 LEU C C 174.370 0.50 1 518 53 53 LEU CA C 53.999 0.50 1 519 53 53 LEU CB C 44.319 0.50 1 520 53 53 LEU CD1 C 25.922 0.50 2 521 53 53 LEU CD2 C 23.912 0.50 2 522 53 53 LEU CG C 27.589 0.50 1 523 53 53 LEU N N 128.640 0.50 1 524 54 54 ILE H H 8.636 0.05 1 525 54 54 ILE HA H 4.501 0.05 1 526 54 54 ILE HB H 1.618 0.05 1 527 54 54 ILE HD1 H 0.679 0.05 1 528 54 54 ILE HG12 H 1.359 0.05 2 529 54 54 ILE HG13 H 0.769 0.05 2 530 54 54 ILE HG2 H 0.565 0.05 1 531 54 54 ILE C C 175.770 0.50 1 532 54 54 ILE CA C 60.579 0.50 1 533 54 54 ILE CB C 39.680 0.50 1 534 54 54 ILE CD1 C 14.645 0.50 1 535 54 54 ILE CG1 C 28.140 0.50 1 536 54 54 ILE CG2 C 18.179 0.50 1 537 54 54 ILE N N 123.187 0.50 1 538 55 55 VAL H H 8.984 0.05 1 539 55 55 VAL HA H 4.670 0.05 1 540 55 55 VAL HB H 1.959 0.05 1 541 55 55 VAL HG1 H 0.777 0.05 2 542 55 55 VAL HG2 H 0.749 0.05 2 543 55 55 VAL C C 176.200 0.50 1 544 55 55 VAL CA C 60.783 0.50 1 545 55 55 VAL CB C 33.261 0.50 1 546 55 55 VAL CG1 C 21.572 0.50 2 547 55 55 VAL CG2 C 20.64 0.50 2 548 55 55 VAL N N 126.993 0.50 1 549 56 56 ASP H H 9.829 0.05 1 550 56 56 ASP HA H 4.494 0.05 1 551 56 56 ASP HB2 H 2.923 0.05 2 552 56 56 ASP HB3 H 2.711 0.05 2 553 56 56 ASP C C 176.170 0.50 1 554 56 56 ASP CA C 56.300 0.50 1 555 56 56 ASP CB C 39.618 0.50 1 556 56 56 ASP N N 129.966 0.50 1 557 57 57 GLY H H 8.840 0.05 1 558 57 57 GLY HA2 H 4.125 0.05 2 559 57 57 GLY HA3 H 3.441 0.05 2 560 57 57 GLY C C 173.710 0.50 1 561 57 57 GLY CA C 45.255 0.50 1 562 57 57 GLY N N 101.900 0.50 1 563 58 58 ILE H H 7.882 0.05 1 564 58 58 ILE HA H 4.274 0.05 1 565 58 58 ILE HB H 2.028 0.05 1 566 58 58 ILE HD1 H 0.812 0.05 1 567 58 58 ILE HG12 H 1.428 0.05 2 568 58 58 ILE HG13 H 1.218 0.05 2 569 58 58 ILE HG2 H 0.867 0.05 1 570 58 58 ILE C C 174.930 0.50 1 571 58 58 ILE CA C 59.156 0.50 1 572 58 58 ILE CB C 38.743 0.50 1 573 58 58 ILE CD1 C 11.64 0.50 1 574 58 58 ILE CG1 C 26.969 0.50 1 575 58 58 ILE CG2 C 17.102 0.50 1 576 58 58 ILE N N 123.153 0.50 1 577 59 59 VAL H H 8.444 0.05 1 578 59 59 VAL HA H 4.028 0.05 1 579 59 59 VAL HB H 1.901 0.05 1 580 59 59 VAL HG1 H 0.801 0.05 2 581 59 59 VAL HG2 H 0.801 0.05 2 582 59 59 VAL C C 176.130 0.50 1 583 59 59 VAL CA C 63.401 0.50 1 584 59 59 VAL CB C 31.917 0.50 1 585 59 59 VAL CG1 C 21.47 0.50 2 586 59 59 VAL CG2 C 21.47 0.50 2 587 59 59 VAL N N 128.052 0.50 1 588 60 60 ILE H H 8.448 0.05 1 589 60 60 ILE HA H 4.215 0.05 1 590 60 60 ILE HB H 1.927 0.05 1 591 60 60 ILE HD1 H 0.805 0.05 1 592 60 60 ILE HG12 H 1.404 0.05 2 593 60 60 ILE HG13 H 1.404 0.05 2 594 60 60 ILE HG2 H 0.989 0.05 1 595 60 60 ILE C C 175.750 0.50 1 596 60 60 ILE CA C 59.996 0.50 1 597 60 60 ILE CB C 37.052 0.50 1 598 60 60 ILE CD1 C 11.38 0.50 1 599 60 60 ILE CG1 C 27.051 0.50 1 600 60 60 ILE CG2 C 18.233 0.50 1 601 60 60 ILE N N 129.082 0.50 1 602 61 61 LEU H H 8.480 0.05 1 603 61 61 LEU HA H 4.451 0.05 1 604 61 61 LEU HB2 H 1.693 0.05 2 605 61 61 LEU HB3 H 1.601 0.05 2 606 61 61 LEU HD1 H 0.913 0.05 2 607 61 61 LEU HD2 H 0.827 0.05 2 608 61 61 LEU HG H 1.622 0.05 1 609 61 61 LEU C C 178.140 0.50 1 610 61 61 LEU CA C 55.529 0.50 1 611 61 61 LEU CB C 43.565 0.50 1 612 61 61 LEU CD1 C 25.298 0.50 2 613 61 61 LEU CD2 C 22.977 0.50 2 614 61 61 LEU CG C 26.838 0.50 1 615 61 61 LEU N N 127.093 0.50 1 616 62 62 ARG H H 7.525 0.05 1 617 62 62 ARG HA H 4.393 0.05 1 618 62 62 ARG HB2 H 2.103 0.05 2 619 62 62 ARG HB3 H 1.740 0.05 2 620 62 62 ARG HD2 H 3.309 0.05 2 621 62 62 ARG HD3 H 3.156 0.05 2 622 62 62 ARG C C 176.080 0.50 1 623 62 62 ARG CA C 55.912 0.50 1 624 62 62 ARG CB C 31.217 0.50 1 625 62 62 ARG CD C 43.179 0.50 1 626 62 62 ARG CG C 27.008 0.50 1 627 62 62 ARG N N 119.589 0.50 1 628 63 63 GLU H H 8.730 0.05 1 629 63 63 GLU HA H 4.331 0.05 1 630 63 63 GLU HB2 H 2.032 0.05 2 631 63 63 GLU HB3 H 1.941 0.05 2 632 63 63 GLU HG2 H 2.346 0.05 1 633 63 63 GLU HG3 H 2.346 0.05 1 634 63 63 GLU C C 175.450 0.50 1 635 63 63 GLU CA C 56.578 0.50 1 636 63 63 GLU CB C 30.626 0.50 1 637 63 63 GLU CG C 36.455 0.50 1 638 63 63 GLU N N 119.581 0.50 1 639 64 64 ASP H H 9.189 0.05 1 640 64 64 ASP HA H 4.566 0.05 1 641 64 64 ASP HB2 H 2.822 0.05 2 642 64 64 ASP HB3 H 2.715 0.05 2 643 64 64 ASP C C 176.060 0.50 1 644 64 64 ASP CA C 53.673 0.50 1 645 64 64 ASP CB C 39.833 0.50 1 646 64 64 ASP N N 115.382 0.50 1 647 65 65 LEU H H 6.703 0.05 1 648 65 65 LEU HA H 4.546 0.05 1 649 65 65 LEU HB2 H 1.514 0.05 2 650 65 65 LEU HB3 H 1.462 0.05 2 651 65 65 LEU HD1 H 0.787 0.05 2 652 65 65 LEU HD2 H 0.787 0.05 2 653 65 65 LEU HG H 0.87 0.05 1 654 65 65 LEU C C 176.470 0.50 1 655 65 65 LEU CA C 54.039 0.50 1 656 65 65 LEU CB C 44.277 0.50 1 657 65 65 LEU CD1 C 22.732 0.50 2 658 65 65 LEU CD2 C 22.732 0.50 2 659 65 65 LEU CG C 26.716 0.50 1 660 65 65 LEU N N 119.160 0.50 1 661 66 66 THR H H 8.586 0.05 1 662 66 66 THR HA H 5.046 0.05 1 663 66 66 THR HB H 4.600 0.05 1 664 66 66 THR C C 176.380 0.50 1 665 66 66 THR CA C 59.784 0.50 1 666 66 66 THR CB C 72.046 0.50 1 667 66 66 THR CG2 C 21.278 0.50 1 668 66 66 THR N N 109.251 0.50 1 669 67 67 VAL H H 8.590 0.05 1 670 67 67 VAL HA H 3.408 0.05 1 671 67 67 VAL HB H 2.333 0.05 1 672 67 67 VAL HG1 H 0.940 0.05 2 673 67 67 VAL HG2 H 0.779 0.05 2 674 67 67 VAL C C 178.040 0.50 1 675 67 67 VAL CA C 66.926 0.50 1 676 67 67 VAL CB C 32.275 0.50 1 677 67 67 VAL CG1 C 23.360 0.50 2 678 67 67 VAL CG2 C 21.726 0.50 2 679 67 67 VAL N N 121.968 0.50 1 680 68 68 GLU H H 8.122 0.05 1 681 68 68 GLU HA H 4.232 0.05 1 682 68 68 GLU HB2 H 2.099 0.05 2 683 68 68 GLU HB3 H 2.002 0.05 2 684 68 68 GLU HG2 H 2.17 0.05 2 685 68 68 GLU HG3 H 2.17 0.05 2 686 68 68 GLU C C 180.670 0.50 1 687 68 68 GLU CA C 59.241 0.50 1 688 68 68 GLU CB C 30.290 0.50 1 689 68 68 GLU CG C 35.422 0.50 1 690 68 68 GLU N N 117.884 0.50 1 691 69 69 GLN H H 8.078 0.05 1 692 69 69 GLN HA H 4.054 0.05 1 693 69 69 GLN HB2 H 2.488 0.05 2 694 69 69 GLN HB3 H 2.081 0.05 2 695 69 69 GLN HE21 H 7.567 0.05 2 696 69 69 GLN HE22 H 6.769 0.05 2 697 69 69 GLN HG2 H 2.519 0.05 2 698 69 69 GLN HG3 H 2.519 0.05 2 699 69 69 GLN C C 178.440 0.50 1 700 69 69 GLN CA C 58.667 0.50 1 701 69 69 GLN CB C 29.258 0.50 1 702 69 69 GLN CG C 35.02 0.50 1 703 69 69 GLN N N 121.460 0.50 1 704 69 69 GLN NE2 N 111.0 0.50 1 705 70 70 CYS H H 8.036 0.05 1 706 70 70 CYS HA H 4.300 0.05 1 707 70 70 CYS HB2 H 2.899 0.05 1 708 70 70 CYS HB3 H 2.899 0.05 1 709 70 70 CYS C C 172.914 0.50 1 710 70 70 CYS CA C 60.767 0.50 1 711 70 70 CYS CB C 27.750 0.50 1 712 70 70 CYS N N 116.376 0.50 1 713 71 71 GLN H H 7.990 0.05 1 714 71 71 GLN HA H 3.890 0.05 1 715 71 71 GLN HB2 H 2.314 0.05 2 716 71 71 GLN HB3 H 2.206 0.05 2 717 71 71 GLN HE21 H 7.486 0.05 2 718 71 71 GLN HE22 H 6.848 0.05 2 719 71 71 GLN HG2 H 2.259 0.05 2 720 71 71 GLN HG3 H 2.215 0.05 2 721 71 71 GLN C C 174.680 0.50 1 722 71 71 GLN CA C 56.571 0.50 1 723 71 71 GLN CB C 25.496 0.50 1 724 71 71 GLN CG C 34.238 0.50 1 725 71 71 GLN N N 112.802 0.50 1 726 71 71 GLN NE2 N 112.6 0.50 1 727 72 72 ILE H H 7.059 0.05 1 728 72 72 ILE HA H 3.864 0.05 1 729 72 72 ILE HB H 1.623 0.05 1 730 72 72 ILE HD1 H 0.723 0.05 1 731 72 72 ILE HG12 H 0.779 0.05 2 732 72 72 ILE HG13 H 0.731 0.05 2 733 72 72 ILE HG2 H 0.617 0.05 1 734 72 72 ILE C C 174.640 0.50 1 735 72 72 ILE CA C 62.708 0.50 1 736 72 72 ILE CB C 37.083 0.50 1 737 72 72 ILE CD1 C 13.011 0.50 1 738 72 72 ILE CG1 C 29.269 0.50 1 739 72 72 ILE CG2 C 18.192 0.50 1 740 72 72 ILE N N 119.141 0.50 1 741 73 73 VAL H H 8.670 0.05 1 742 73 73 VAL HA H 4.828 0.05 1 743 73 73 VAL HB H 2.466 0.05 1 744 73 73 VAL HG1 H 0.882 0.05 2 745 73 73 VAL HG2 H 0.826 0.05 2 746 73 73 VAL CA C 58.962 0.50 1 747 73 73 VAL CB C 32.361 0.50 1 748 73 73 VAL CG1 C 22.24 0.50 2 749 73 73 VAL CG2 C 18.91 0.50 2 750 73 73 VAL N N 121.525 0.50 1 751 74 74 PRO HA H 4.168 0.05 1 752 74 74 PRO HB2 H 2.334 0.05 2 753 74 74 PRO HB3 H 1.872 0.05 2 754 74 74 PRO HD2 H 3.746 0.05 2 755 74 74 PRO HD3 H 3.701 0.05 2 756 74 74 PRO HG2 H 2.049 0.05 2 757 74 74 PRO HG3 H 1.75 0.05 2 758 74 74 PRO C C 177.320 0.50 1 759 74 74 PRO CA C 66.255 0.50 1 760 74 74 PRO CB C 32.152 0.50 1 761 74 74 PRO CD C 50.778 0.50 1 762 74 74 PRO CG C 28.681 0.50 1 763 75 75 THR H H 6.966 0.05 1 764 75 75 THR HA H 4.397 0.05 1 765 75 75 THR HB H 4.664 0.05 1 766 75 75 THR HG2 H 1.202 0.05 1 767 75 75 THR C C 175.060 0.50 1 768 75 75 THR CA C 60.876 0.50 1 769 75 75 THR CB C 68.470 0.50 1 770 75 75 THR CG2 C 21.62 0.50 1 771 75 75 THR N N 100.700 0.50 1 772 76 76 SER H H 8.642 0.05 1 773 76 76 SER HA H 4.704 0.05 1 774 76 76 SER HB2 H 3.919 0.05 2 775 76 76 SER HB3 H 3.655 0.05 2 776 76 76 SER C C 172.250 0.50 1 777 76 76 SER CA C 62.010 0.50 1 778 76 76 SER CB C 64.142 0.50 1 779 76 76 SER N N 122.476 0.50 1 780 77 77 ASP H H 8.923 0.05 1 781 77 77 ASP HA H 4.891 0.05 1 782 77 77 ASP HB2 H 2.716 0.05 2 783 77 77 ASP HB3 H 2.653 0.05 2 784 77 77 ASP C C 174.980 0.50 1 785 77 77 ASP CA C 53.294 0.50 1 786 77 77 ASP CB C 42.445 0.50 1 787 77 77 ASP N N 123.250 0.50 1 788 78 78 ILE H H 9.143 0.05 1 789 78 78 ILE HA H 4.693 0.05 1 790 78 78 ILE HB H 1.565 0.05 1 791 78 78 ILE HD1 H 0.793 0.05 1 792 78 78 ILE HG12 H 0.798 0.05 2 793 78 78 ILE HG13 H 0.601 0.05 2 794 78 78 ILE HG2 H 0.521 0.05 1 795 78 78 ILE C C 175.010 0.50 1 796 78 78 ILE CA C 60.541 0.50 1 797 78 78 ILE CB C 37.844 0.50 1 798 78 78 ILE CD1 C 10.95 0.50 1 799 78 78 ILE CG1 C 27.111 0.50 1 800 78 78 ILE CG2 C 17.091 0.50 1 801 78 78 ILE N N 126.780 0.50 1 802 79 79 GLN H H 9.325 0.05 1 803 79 79 GLN HA H 5.203 0.05 1 804 79 79 GLN HB2 H 1.971 0.05 2 805 79 79 GLN HB3 H 1.903 0.05 2 806 79 79 GLN HE21 H 7.839 0.05 2 807 79 79 GLN HE22 H 6.708 0.05 2 808 79 79 GLN HG2 H 2.084 0.05 2 809 79 79 GLN HG3 H 2.084 0.05 2 810 79 79 GLN C C 172.900 0.50 1 811 79 79 GLN CA C 53.269 0.50 1 812 79 79 GLN CB C 33.858 0.50 1 813 79 79 GLN CG C 34.533 0.50 1 814 79 79 GLN N N 126.123 0.50 1 815 79 79 GLN NE2 N 113.5 0.50 1 816 80 80 LEU H H 8.523 0.05 1 817 80 80 LEU HA H 5.203 0.05 1 818 80 80 LEU HB2 H 1.551 0.05 2 819 80 80 LEU HB3 H 1.031 0.05 2 820 80 80 LEU HD1 H 0.885 0.05 2 821 80 80 LEU HD2 H 0.885 0.05 2 822 80 80 LEU HG H 0.842 0.05 1 823 80 80 LEU C C 173.830 0.50 1 824 80 80 LEU CA C 52.982 0.50 1 825 80 80 LEU CB C 47.148 0.50 1 826 80 80 LEU CD1 C 23.661 0.50 2 827 80 80 LEU CD2 C 23.661 0.50 2 828 80 80 LEU CG C 27.588 0.50 1 829 80 80 LEU N N 121.742 0.50 1 830 81 81 GLU H H 9.127 0.05 1 831 81 81 GLU HA H 4.783 0.05 1 832 81 81 GLU HB2 H 1.924 0.05 2 833 81 81 GLU HB3 H 1.811 0.05 2 834 81 81 GLU HG2 H 2.186 0.05 2 835 81 81 GLU HG3 H 2.043 0.05 2 836 81 81 GLU C C 175.030 0.50 1 837 81 81 GLU CA C 54.679 0.50 1 838 81 81 GLU CB C 32.683 0.50 1 839 81 81 GLU CG C 36.731 0.50 1 840 81 81 GLU N N 126.745 0.50 1 841 82 82 VAL H H 8.835 0.05 1 842 82 82 VAL HA H 4.836 0.05 1 843 82 82 VAL HB H 1.941 0.05 1 844 82 82 VAL HG1 H 0.989 0.05 2 845 82 82 VAL HG2 H 0.75 0.05 2 846 82 82 VAL C C 176.790 0.50 1 847 82 82 VAL CA C 61.043 0.50 1 848 82 82 VAL CB C 33.534 0.50 1 849 82 82 VAL CG1 C 22.05 0.50 2 850 82 82 VAL CG2 C 20.46 0.50 2 851 82 82 VAL N N 126.950 0.50 1 852 83 83 SER H H 8.966 0.05 1 853 83 83 SER HA H 4.518 0.05 1 854 83 83 SER HB2 H 3.963 0.05 2 855 83 83 SER HB3 H 3.904 0.05 2 856 83 83 SER CA C 58.137 0.50 1 857 83 83 SER CB C 64.322 0.50 1 858 83 83 SER N N 124.744 0.50 1 859 84 84 SER H H 8.191 0.05 1 860 84 84 SER HA H 4.236 0.05 1 861 84 84 SER HB2 H 3.883 0.05 2 862 84 84 SER HB3 H 3.883 0.05 2 863 84 84 SER CA C 60.682 0.50 1 864 84 84 SER CB C 64.399 0.50 1 865 84 84 SER N N 121.700 0.50 1 stop_ save_