data_5933 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific backbone and sidechain resonance assignments of the Ste50 binding domain of the MAPKKK Ste11 ; _BMRB_accession_number 5933 _BMRB_flat_file_name bmr5933.str _Entry_type original _Submission_date 2003-09-05 _Accession_date 2003-09-05 _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 Bhattacharjya Surajit . . 2 Xu Ping . . 3 Shaykhutdinov Rustem . . 4 Gingras Richard . . 5 Ni Feng . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 398 "13C chemical shifts" 299 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-03-01 original author . stop_ _Original_release_date 2005-03-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the dimeric SAM domain of MAPKKK Ste11 and its interactions with the adaptor protein Ste50 from the budding yeast: implications for Ste11 activation and signal transmission through the Ste50-Ste11 complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15544813 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhattacharjya Surajit . . 2 Xu Ping . . 3 Gingras R. . . 4 Shaykhutdinov R. . . 5 Wu C. . . 6 Whiteway M. . . 7 Ni Feng . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 344 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1071 _Page_last 1087 _Year 2004 _Details . loop_ _Keyword Ste11 'SAM domain' Ste50 'heteronuclear NMR' stop_ save_ ################################## # Molecular system description # ################################## save_system_Ste11 _Saveframe_category molecular_system _Mol_system_name 'Ste11 Regulatory Domain' _Abbreviation_common 'Ste11 SAM' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ste11 SAM, chain 1' $Ste11_SAM 'Ste11 SAM, chain 2' $Ste11_SAM stop_ _System_molecular_weight 15900 _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Ste11 SAM, chain 1' 1 'Ste11 SAM, chain 2' stop_ loop_ _Biological_function 'Regulatory role and Binding domain to Adaptor Ste50' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ste11_SAM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SAM domain of Ste11' _Abbreviation_common 'Ste11 SAM' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; DEKTNDLPFVQLFLEEIGCT QYLDSFIQCNLVTEEEIKYL DKDILIALGVNKIGDRLKIL RKSKSFQR ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 GLU 3 LYS 4 THR 5 ASN 6 ASP 7 LEU 8 PRO 9 PHE 10 VAL 11 GLN 12 LEU 13 PHE 14 LEU 15 GLU 16 GLU 17 ILE 18 GLY 19 CYS 20 THR 21 GLN 22 TYR 23 LEU 24 ASP 25 SER 26 PHE 27 ILE 28 GLN 29 CYS 30 ASN 31 LEU 32 VAL 33 THR 34 GLU 35 GLU 36 GLU 37 ILE 38 LYS 39 TYR 40 LEU 41 ASP 42 LYS 43 ASP 44 ILE 45 LEU 46 ILE 47 ALA 48 LEU 49 GLY 50 VAL 51 ASN 52 LYS 53 ILE 54 GLY 55 ASP 56 ARG 57 LEU 58 LYS 59 ILE 60 LEU 61 ARG 62 LYS 63 SER 64 LYS 65 SER 66 PHE 67 GLN 68 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1OW5 "Nmr Structure Of The Saccharomyces Cerevisiae Sam (Sterile Alpha Motif) Domain" 100.00 85 100.00 100.00 5.71e-40 PDB 1X9X "Solution Structure Of Dimeric Sam Domain From Mapkkk Ste11" 100.00 68 100.00 100.00 1.55e-39 DBJ GAA25223 "K7_Ste11p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 717 100.00 100.00 5.53e-37 EMBL CAA37522 "unnamed protein product [Saccharomyces cerevisiae]" 100.00 717 100.00 100.00 5.53e-37 EMBL CAY81586 "Ste11p [Saccharomyces cerevisiae EC1118]" 100.00 727 100.00 100.00 5.94e-37 GB AAB67571 "Ste11p: Ser/Thr protein kinase [Saccharomyces cerevisiae]" 100.00 738 100.00 100.00 5.45e-37 GB AHY78717 "Ste11p [Saccharomyces cerevisiae YJM993]" 100.00 717 100.00 100.00 5.70e-37 GB EDN59268 "MEK kinase [Saccharomyces cerevisiae YJM789]" 100.00 717 100.00 100.00 6.38e-37 GB EDZ70440 "YLR362Wp-like protein [Saccharomyces cerevisiae AWRI1631]" 100.00 738 100.00 100.00 5.73e-37 GB EEU06456 "Ste11p [Saccharomyces cerevisiae JAY291]" 100.00 717 100.00 100.00 5.16e-37 REF NP_013466 "Ste11p [Saccharomyces cerevisiae S288c]" 100.00 717 100.00 100.00 5.53e-37 SP A7A1P0 "RecName: Full=Serine/threonine-protein kinase STE11 [Saccharomyces cerevisiae YJM789]" 100.00 717 100.00 100.00 6.38e-37 SP B5VNQ3 "RecName: Full=Serine/threonine-protein kinase STE11 [Saccharomyces cerevisiae AWRI1631]" 100.00 717 100.00 100.00 5.70e-37 SP P23561 "RecName: Full=Serine/threonine-protein kinase STE11 [Saccharomyces cerevisiae S288c]" 100.00 717 100.00 100.00 5.53e-37 TPG DAA09666 "TPA: mitogen-activated protein kinase kinase kinase STE11 [Saccharomyces cerevisiae S288c]" 100.00 717 100.00 100.00 5.53e-37 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ste11_SAM 'Budding yeast' 4932 Eucaryote Fungi Saccharomyces cerevisiae stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Vendor_name $Ste11_SAM 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET24b(+) Novagen stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ste11_SAM 0.8 mM [U-15N] 'K-phosphate buffer' 10 mM . NaCl 300 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ste11_SAM 0.8 mM '[U-15N; U-13C]' 'K-phosphate buffer' 10 mM . NaCl 300 mM . stop_ save_ ############################# # Purity of the molecules # ############################# save_mol_purity_list _Saveframe_category sample_mol_purity _Sample_label $sample_1 loop_ _Mol_label _Mol_purity_value _Mol_purity_value_units _Mol_purity_measurement_method $Ste11_SAM 98 % 'SDS gel electrophoresis and mass spectrometry' stop_ save_ ############################ # Computer software used # ############################ save_NMR_PIPE _Saveframe_category software _Name NMR-PIPE _Version . loop_ _Task 'FID transformations' stop_ _Details . save_ save_NMR_View _Saveframe_category software _Name NMR-View _Version . loop_ _Task 'spectral analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_(1H-15N)_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (1H-15N) HSQC' _Sample_label . save_ save_2D_(1H-1H)_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (1H-1H) NOESY' _Sample_label . save_ save_3D_(1H-15N)_NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H-15N) NOESY-HSQC' _Sample_label . save_ save_3D_(1H-15N)_TOCSY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H-15N) TOCSY-HSQC' _Sample_label . save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label . save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_HBHA(C0)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(C0)NH' _Sample_label . save_ save_3D_(H)CCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-COSY' _Sample_label . save_ save_3D_(1H-13C)_NOESY-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H-13C) NOESY-HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (1H-15N) HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (1H-1H) NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H-15N) NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H-15N) TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(C0)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H-13C) NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 0.1 n/a temperature 288 1.0 K 'ionic strength' 0.01 0.3 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_set_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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449 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_chemical_shifts_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_set_1 _Chem_shift_reference_set_label $chemical_shift_reference_set_1 _Mol_system_component_name 'Ste11 SAM, chain 1' _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 ASP N N 120.75 0.1 1 2 . 1 ASP H H 8.572 0.02 1 3 . 1 ASP CA C 54.50 0.2 1 4 . 1 ASP HA H 4.657 0.02 1 5 . 1 ASP CB C 41.24 0.2 1 6 . 1 ASP HB2 H 2.65 0.02 1 7 . 1 ASP HB3 H 2.77 0.02 1 8 . 1 ASP C C 176.2 0.2 1 9 . 2 GLU N N 120.75 0.1 1 10 . 2 GLU H H 8.47 0.02 1 11 . 2 GLU CA C 56.9 0.2 1 12 . 2 GLU HA H 4.34 0.02 1 13 . 2 GLU CB C 30.5 0.2 1 14 . 2 GLU HB2 H 1.97 0.02 1 15 . 2 GLU HB3 H 2.09 0.02 1 16 . 2 GLU CG C 36.3 0.2 1 17 . 2 GLU HG2 H 2.31 0.02 1 18 . 2 GLU HG3 H 2.37 0.02 1 19 . 2 GLU C C 176.68 0.2 1 20 . 3 LYS N N 121.57 0.1 1 21 . 3 LYS H H 8.49 0.02 1 22 . 3 LYS CA C 56.7 0.2 1 23 . 3 LYS HA H 4.42 0.02 1 24 . 3 LYS CB C 33.0 0.2 1 25 . 3 LYS HB2 H 1.88 0.02 1 26 . 3 LYS HB3 H 1.94 0.02 1 27 . 3 LYS CG C 24.9 0.2 1 28 . 3 LYS HG2 H 1.47 0.02 1 29 . 3 LYS HG3 H 1.50 0.02 1 30 . 3 LYS CD C 29.20 0.2 1 31 . 3 LYS HD2 H 1.74 0.02 1 32 . 3 LYS HD3 H 1.77 0.02 1 33 . 3 LYS CE C 42.3 0.2 1 34 . 3 LYS HE2 H 3.05 0.02 1 35 . 3 LYS HE3 H 3.10 0.02 1 36 . 3 LYS C C 176.83 0.2 1 37 . 4 THR N N 114.19 0.1 1 38 . 4 THR CA C 62.08 0.2 1 39 . 4 THR HA H 4.39 0.02 1 40 . 4 THR CB C 70.0 0.2 1 41 . 4 THR HB H 4.25 0.02 1 42 . 4 THR CG2 C 21.7 0.2 1 43 . 4 THR HG2 H 1.26 0.02 1 44 . 4 THR C C 174.2 0.2 1 45 . 5 ASN N N 122.53 0.1 1 46 . 5 ASN H H 8.46 0.02 1 47 . 5 ASN CA C 54.3 0.2 1 48 . 5 ASN HA H 4.73 0.02 1 49 . 5 ASN CB C 41.5 0.2 1 50 . 5 ASN HB2 H 2.63 0.02 1 51 . 5 ASN HB3 H 2.73 0.02 1 52 . 5 ASN C C 175.7 0.2 1 53 . 6 ASP N N 122.67 0.1 1 54 . 6 ASP H H 8.17 0.02 1 55 . 6 ASP CA C 53.2 0.2 1 56 . 6 ASP HA H 4.55 0.02 1 57 . 6 ASP CB C 42.00 0.2 1 58 . 6 ASP HB2 H 2.77 0.02 1 59 . 6 ASP HB3 H 2.76 0.02 1 60 . 6 ASP C C 175.7 0.2 1 61 . 8 PRO CA C 62.8 0.2 1 62 . 8 PRO HA H 4.58 0.02 1 63 . 8 PRO CB C 32.54 0.2 1 64 . 8 PRO HB2 H 1.98 0.02 1 65 . 8 PRO HB3 H 2.46 0.02 1 66 . 8 PRO CG C 27.67 0.2 1 67 . 8 PRO HG2 H 2.20 0.02 1 68 . 8 PRO HG3 H 2.14 0.02 1 69 . 8 PRO CD C 50.3 0.2 1 70 . 8 PRO HD2 H 3.90 0.02 1 71 . 8 PRO HD3 H 3.83 0.02 1 72 . 8 PRO C C 177.7 0.2 1 73 . 9 PHE N N 124.86 0.1 1 74 . 9 PHE H H 9.14 0.02 1 75 . 9 PHE CA C 62.7 0.2 1 76 . 9 PHE HA H 4.07 0.02 1 77 . 9 PHE CB C 38.9 0.2 1 78 . 9 PHE HB2 H 3.35 0.02 1 79 . 9 PHE HB3 H 3.45 0.02 1 80 . 9 PHE CD1 C 127.3 0.2 3 81 . 9 PHE HD1 H 7.44 0.02 3 82 . 9 PHE CE1 C 128.2 0.2 3 83 . 9 PHE HE1 H 7.00 0.02 3 84 . 9 PHE C C 177.65 0.2 1 85 . 10 VAL N N 114.19 0.1 1 86 . 10 VAL H H 8.31 0.02 1 87 . 10 VAL CA C 64.80 0.2 1 88 . 10 VAL HA H 3.59 0.02 1 89 . 10 VAL CB C 30.8 0.2 1 90 . 10 VAL HB H 2.34 0.02 1 91 . 10 VAL CG1 C 19.5 0.2 1 92 . 10 VAL CG2 C 22.7 0.2 1 93 . 10 VAL HG1 H 1.07 0.02 1 94 . 10 VAL HG2 H 0.92 0.02 1 95 . 10 VAL C C 174.9 0.2 1 96 . 11 GLN N N 120.48 0.1 1 97 . 11 GLN H H 7.28 0.02 1 98 . 11 GLN CA C 59.75 0.2 1 99 . 11 GLN HA H 3.91 0.02 1 100 . 11 GLN CB C 28.3 0.2 1 101 . 11 GLN HB2 H 2.12 0.02 1 102 . 11 GLN HB3 H 2.14 0.02 1 103 . 11 GLN CG C 33.3 0.2 1 104 . 11 GLN HG2 H 2.26 0.02 1 105 . 11 GLN HG3 H 2.36 0.02 1 106 . 11 GLN NE2 N 109.6 0.1 1 107 . 11 GLN HE21 H 7.70 0.02 1 108 . 11 GLN HE22 H 6.71 0.02 1 109 . 11 GLN C C 177.47 0.2 1 110 . 12 LEU N N 119.52 0.1 1 111 . 12 LEU H H 7.14 0.02 1 112 . 12 LEU CA C 58.1 0.2 1 113 . 12 LEU HA H 3.96 0.02 1 114 . 12 LEU CB C 41.50 0.2 1 115 . 12 LEU HB2 H 1.54 0.02 1 116 . 12 LEU HB3 H 1.63 0.02 1 117 . 12 LEU CG C 27.00 0.2 1 118 . 12 LEU HG H 1.57 0.02 1 119 . 12 LEU CD1 C 24.0 0.2 1 120 . 12 LEU CD2 C 25.2 0.2 1 121 . 12 LEU HD1 H 0.9 0.02 1 122 . 12 LEU HD2 H 0.94 0.02 1 123 . 12 LEU C C 179.07 0.2 1 124 . 13 PHE N N 119.25 0.1 1 125 . 13 PHE H H 8.14 0.02 1 126 . 13 PHE CA C 60.5 0.2 1 127 . 13 PHE HA H 3.87 0.02 1 128 . 13 PHE CB C 39.5 0.2 1 129 . 13 PHE HB2 H 2.31 0.02 1 130 . 13 PHE HB3 H 2.72 0.02 1 131 . 13 PHE CD1 C 129.68 0.2 3 132 . 13 PHE HD1 H 6.99 0.02 2 133 . 13 PHE CE1 C 128.46 0.2 3 134 . 13 PHE HE1 H 6.89 0.02 2 135 . 13 PHE C C 177.36 0.2 1 136 . 14 LEU N N 114.05 0.1 1 137 . 14 LEU H H 7.97 0.02 1 138 . 14 LEU CA C 57.13 0.2 1 139 . 14 LEU HA H 3.62 0.02 1 140 . 14 LEU CB C 40.94 0.2 1 141 . 14 LEU HB2 H 0.78 0.02 1 142 . 14 LEU HB3 H 1.68 0.02 1 143 . 14 LEU CG C 26.77 0.2 1 144 . 14 LEU HG H 1.86 0.02 1 145 . 14 LEU CD1 C 23.03 0.2 1 146 . 14 LEU CD2 C 25.40 0.2 1 147 . 14 LEU HD1 H 0.91 0.02 1 148 . 14 LEU HD2 H 0.48 0.02 1 149 . 14 LEU C C 180.3 0.2 1 150 . 15 GLU N N 119.8 0.1 1 151 . 15 GLU H H 8.33 0.02 1 152 . 15 GLU CA C 59.5 0.2 1 153 . 15 GLU HA H 3.96 0.02 1 154 . 15 GLU CB C 29.05 0.2 1 155 . 15 GLU HB2 H 2.04 0.02 1 156 . 15 GLU HB3 H 2.23 0.02 1 157 . 15 GLU CG C 36.56 0.2 1 158 . 15 GLU HG2 H 2.24 0.02 1 159 . 15 GLU HG3 H 2.40 0.02 1 160 . 15 GLU C C 177.7 0.2 1 161 . 16 GLU N N 118.84 0.1 1 162 . 16 GLU H H 7.80 0.02 1 163 . 16 GLU CA C 59.45 0.2 1 164 . 16 GLU HA H 4.03 0.02 1 165 . 16 GLU CB C 29.72 0.2 1 166 . 16 GLU HB2 H 2.00 0.02 1 167 . 16 GLU HB3 H 2.18 0.02 1 168 . 16 GLU CG C 36.33 0.2 1 169 . 16 GLU HG2 H 2.49 0.02 1 170 . 16 GLU HG3 H 2.24 0.02 1 171 . 16 GLU C C 178.0 0.2 1 172 . 17 ILE N N 105.64 0.1 1 173 . 17 ILE H H 6.77 0.02 1 174 . 17 ILE CA C 60.45 0.2 1 175 . 17 ILE HA H 4.55 0.02 1 176 . 17 ILE CB C 38.24 0.2 1 177 . 17 ILE HB H 2.14 0.02 1 178 . 17 ILE CG1 C 25.69 0.2 1 179 . 17 ILE CG2 C 18.08 0.2 1 180 . 17 ILE HG12 H 0.99 0.02 1 181 . 17 ILE HG13 H 1.24 0.02 1 182 . 17 ILE HG2 H 0.73 0.02 1 183 . 17 ILE CD1 C 15.05 0.2 1 184 . 17 ILE HD1 H 0.44 0.02 1 185 . 17 ILE C C 176.0 0.2 1 186 . 18 GLY N N 110.5 0.1 1 187 . 18 GLY H H 7.65 0.02 1 188 . 18 GLY CA C 47.82 0.2 1 189 . 18 GLY HA2 H 4.11 0.02 2 190 . 18 GLY C C 176.47 0.2 1 191 . 19 CYS N N 115.14 0.1 1 192 . 19 CYS H H 8.36 0.02 1 193 . 19 CYS CA C 59.2 0.2 1 194 . 19 CYS HA H 5.22 0.02 1 195 . 19 CYS CB C 30.3 0.2 1 196 . 19 CYS HB2 H 2.40 0.02 1 197 . 19 CYS HB3 H 3.55 0.02 1 198 . 19 CYS C C 174.9 0.2 1 199 . 20 THR N N 112.1 0.1 1 200 . 20 THR H H 8.00 0.02 1 201 . 20 THR CA C 65.81 0.2 1 202 . 20 THR HA H 4.32 0.02 1 203 . 20 THR CB C 68.62 0.2 1 204 . 20 THR HB H 3.67 0.02 1 205 . 20 THR CG2 C 22.97 0.2 1 206 . 20 THR HG2 H 1.29 0.02 1 207 . 20 THR C C 175.9 0.2 1 208 . 21 GLN N N 122.94 0.1 1 209 . 21 GLN H H 9.81 0.02 1 210 . 21 GLN CA C 58.31 0.2 1 211 . 21 GLN HA H 4.26 0.02 1 212 . 21 GLN CB C 27.02 0.2 1 213 . 21 GLN HB2 H 1.76 0.02 1 214 . 21 GLN HB3 H 1.94 0.02 1 215 . 21 GLN CG C 31.50 0.2 1 216 . 21 GLN HG2 H 1.93 0.02 1 217 . 21 GLN HG3 H 1.79 0.02 1 218 . 21 GLN NE2 N 112.47 0.1 1 219 . 21 GLN HE22 H 7.18 0.02 1 220 . 21 GLN HE21 H 7.25 0.02 1 221 . 21 GLN C C 176.64 0.2 1 222 . 22 TYR N N 118.02 0.1 1 223 . 22 TYR H H 7.11 0.02 1 224 . 22 TYR CA C 57.00 0.2 1 225 . 22 TYR HA H 5.07 0.02 1 226 . 22 TYR CB C 39.24 0.2 1 227 . 22 TYR HB2 H 2.65 0.02 1 228 . 22 TYR HB3 H 3.76 0.02 1 229 . 22 TYR CD1 C 131.0 0.2 3 230 . 22 TYR HD1 H 7.36 0.02 2 231 . 22 TYR CE1 C 116.27 0.2 3 232 . 22 TYR HE1 H 6.97 0.02 2 233 . 22 TYR C C 175.65 0.2 1 234 . 23 LEU N N 121.43 0.1 1 235 . 23 LEU H H 7.86 0.02 1 236 . 23 LEU CA C 59.75 0.2 1 237 . 23 LEU HA H 3.82 0.02 1 238 . 23 LEU CB C 42.65 0.2 1 239 . 23 LEU HB2 H 1.63 0.02 1 240 . 23 LEU HB3 H 2.05 0.02 1 241 . 23 LEU CG C 27.01 0.2 1 242 . 23 LEU HG H 1.60 0.02 2 243 . 23 LEU CD1 C 25.25 0.2 1 244 . 23 LEU CD2 C 23.70 0.2 1 245 . 23 LEU HD1 H 0.91 0.02 1 246 . 23 LEU HD2 H 0.96 0.02 1 247 . 23 LEU C C 177.48 0.2 1 248 . 24 ASP N N 116.24 0.1 1 249 . 24 ASP H H 8.85 0.02 1 250 . 24 ASP CA C 58.28 0.2 1 251 . 24 ASP HA H 4.45 0.02 1 252 . 24 ASP CB C 40.24 0.2 1 253 . 24 ASP HB2 H 2.75 0.02 2 254 . 24 ASP C C 178.86 0.2 1 255 . 25 SER N N 115.56 0.1 1 256 . 25 SER H H 8.17 0.02 1 257 . 25 SER CA C 62.10 0.2 1 258 . 25 SER HA H 4.38 0.02 1 259 . 25 SER CB C 63.39 0.2 1 260 . 25 SER HB2 H 4.19 0.02 1 261 . 25 SER HB3 H 4.28 0.02 1 262 . 25 SER C C 177.58 0.2 1 263 . 26 PHE N N 121.16 0.1 1 264 . 26 PHE H H 8.23 0.02 1 265 . 26 PHE CA C 62.9 0.2 1 266 . 26 PHE HA H 4.02 0.02 1 267 . 26 PHE CB C 38.3 0.2 1 268 . 26 PHE HB2 H 3.4 0.02 1 269 . 26 PHE HB3 H 3.5 0.02 1 270 . 26 PHE CD1 C 130.6 0.2 3 271 . 26 PHE HD1 H 7.73 0.02 2 272 . 26 PHE CE1 C 127.82 0.2 3 273 . 26 PHE HE1 H 7.02 0.02 2 274 . 26 PHE C C 178.88 0.2 1 275 . 27 ILE N N 118.02 0.1 1 276 . 27 ILE H H 8.46 0.02 1 277 . 27 ILE CA C 65.33 0.2 1 278 . 27 ILE HA H 3.58 0.02 1 279 . 27 ILE CB C 37.42 0.2 1 280 . 27 ILE HB H 2.09 0.02 1 281 . 27 ILE CG1 C 29.02 0.2 1 282 . 27 ILE CG2 C 17.23 0.2 1 283 . 27 ILE HG12 H 1.79 0.02 1 284 . 27 ILE HG13 H 1.26 0.02 1 285 . 27 ILE HG2 H 0.99 0.02 1 286 . 27 ILE CD1 C 12.60 0.2 1 287 . 27 ILE HD1 H 0.92 0.02 1 288 . 27 ILE C C 177.0 0.2 1 289 . 28 GLN N N 120.48 0.1 1 290 . 28 GLN H H 8.69 0.02 1 291 . 28 GLN CA C 58.86 0.2 1 292 . 28 GLN HA H 4.15 0.02 1 293 . 28 GLN CB C 28.66 0.2 1 294 . 28 GLN HB2 H 2.27 0.02 2 295 . 28 GLN CG C 33.13 0.2 1 296 . 28 GLN HG2 H 2.59 0.02 2 297 . 28 GLN NE2 N 111.79 0.1 1 298 . 28 GLN HE21 H 7.63 0.02 1 299 . 28 GLN HE22 H 6.90 0.02 1 300 . 28 GLN C C 177.34 0.2 1 301 . 29 CYS N N 113.78 0.1 1 302 . 29 CYS H H 7.37 0.02 1 303 . 29 CYS CA C 58.22 0.2 1 304 . 29 CYS HA H 4.59 0.02 1 305 . 29 CYS CB C 27.83 0.2 1 306 . 29 CYS HB2 H 2.7 0.02 1 307 . 29 CYS HB3 H 3.09 0.02 1 308 . 29 CYS C C 174.0 0.2 1 309 . 30 ASN N N 115.8 0.1 1 310 . 30 ASN H H 8.18 0.02 1 311 . 30 ASN CA C 54.7 0.2 1 312 . 30 ASN HA H 4.28 0.02 1 313 . 30 ASN CB C 37.65 0.2 1 314 . 30 ASN HB2 H 2.76 0.02 1 315 . 30 ASN HB3 H 3.25 0.02 1 316 . 30 ASN ND2 N 112.16 0.1 1 317 . 30 ASN HD21 H 7.67 0.02 1 318 . 30 ASN HD22 H 6.89 0.02 1 319 . 30 ASN C C 176.0 0.2 1 320 . 31 LEU N N 122.26 0.1 1 321 . 31 LEU H H 8.25 0.02 1 322 . 31 LEU CA C 53.5 0.2 1 323 . 31 LEU HA H 4.57 0.02 1 324 . 31 LEU CB C 42.00 0.2 1 325 . 31 LEU HB2 H 1.35 0.02 1 326 . 31 LEU HB3 H 1.85 0.02 1 327 . 31 LEU CG C 26.75 0.2 1 328 . 31 LEU HG H 1.75 0.02 2 329 . 31 LEU CD1 C 23.5 0.2 1 330 . 31 LEU CD2 C 25.3 0.2 1 331 . 31 LEU HD1 H 0.93 0.02 1 332 . 31 LEU HD2 H 0.98 0.02 1 333 . 32 VAL N N 109.40 0.1 1 334 . 32 VAL H H 7.63 0.02 1 335 . 32 VAL CA C 61.86 0.2 1 336 . 32 VAL HA H 4.58 0.02 1 337 . 32 VAL CB C 35.07 0.2 1 338 . 32 VAL HB H 2.35 0.02 1 339 . 32 VAL CG1 C 19.99 0.2 1 340 . 32 VAL CG2 C 22.52 0.2 1 341 . 32 VAL HG1 H 1.00 0.02 1 342 . 32 VAL HG2 H 1.07 0.02 1 343 . 32 VAL C C 178.4 0.2 1 344 . 33 THR N N 110.22 0.1 1 345 . 33 THR H H 8.19 0.02 1 346 . 33 THR CA C 60.28 0.2 1 347 . 33 THR HA H 4.71 0.02 1 348 . 33 THR CB C 72.14 0.2 1 349 . 33 THR HB H 4.55 0.02 1 350 . 33 THR CG2 C 22.0 0.2 1 351 . 33 THR HG2 H 1.34 0.02 1 352 . 33 THR C C 175.0 0.2 1 353 . 34 GLU N N 121.98 0.1 1 354 . 34 GLU H H 8.76 0.02 1 355 . 34 GLU CA C 60.12 0.2 1 356 . 34 GLU HA H 2.85 0.02 1 357 . 34 GLU CB C 29.08 0.2 1 358 . 34 GLU HB2 H 0.83 0.02 1 359 . 34 GLU HB3 H 1.30 0.02 1 360 . 34 GLU CG C 35.15 0.2 1 361 . 34 GLU HG2 H 1.20 0.02 1 362 . 34 GLU HG3 H 1.54 0.02 1 363 . 34 GLU C C 177.78 0.2 1 364 . 35 GLU N N 115.28 0.1 1 365 . 35 GLU H H 7.95 0.02 1 366 . 35 GLU CA C 59.28 0.2 1 367 . 35 GLU HA H 3.84 0.02 1 368 . 35 GLU CB C 29.5 0.2 1 369 . 35 GLU HB2 H 1.98 0.02 2 370 . 35 GLU CG C 36.3 0.2 1 371 . 35 GLU HG2 H 2.27 0.02 1 372 . 35 GLU HG3 H 2.37 0.02 1 373 . 35 GLU C C 177.4 0.2 1 374 . 36 GLU N N 114.74 0.1 1 375 . 36 GLU H H 7.28 0.02 1 376 . 36 GLU CA C 58.57 0.2 1 377 . 36 GLU HA H 4.23 0.02 1 378 . 36 GLU CB C 29.7 0.2 1 379 . 36 GLU HB2 H 2.03 0.02 1 380 . 36 GLU HB3 H 2.30 0.02 1 381 . 36 GLU CG C 36.3 0.2 1 382 . 36 GLU HG2 H 2.32 0.02 2 383 . 36 GLU C C 179.2 0.2 1 384 . 37 ILE N N 119.11 0.1 1 385 . 37 ILE H H 8.09 0.02 1 386 . 37 ILE CA C 62.33 0.2 1 387 . 37 ILE HA H 3.66 0.02 1 388 . 37 ILE CB C 36.89 0.2 1 389 . 37 ILE HB H 1.73 0.02 1 390 . 37 ILE CG1 C 30.23 0.2 1 391 . 37 ILE CG2 C 17.83 0.2 1 392 . 37 ILE HG12 H 1.15 0.02 2 393 . 37 ILE HG2 H 0.25 0.02 1 394 . 37 ILE CD1 C 11.7 0.2 1 395 . 37 ILE HD1 H 0.56 0.02 1 396 . 37 ILE C C 177.4 0.2 1 397 . 38 LYS N N 117.6 0.1 1 398 . 38 LYS H H 7.92 0.02 1 399 . 38 LYS CA C 58.8 0.2 1 400 . 38 LYS HA H 4.11 0.02 1 401 . 38 LYS CB C 32.6 0.2 1 402 . 38 LYS HB2 H 1.48 0.02 1 403 . 38 LYS HB3 H 1.70 0.02 1 404 . 38 LYS CG C 24.5 0.2 1 405 . 38 LYS HG2 H 0.78 0.02 1 406 . 38 LYS HG3 H 1.13 0.02 1 407 . 38 LYS CD C 30.01 0.2 1 408 . 38 LYS HD2 H 1.51 0.02 1 409 . 38 LYS HD3 H 1.73 0.02 1 410 . 38 LYS CE C 42.2 0.2 1 411 . 38 LYS HE2 H 2.77 0.02 1 412 . 38 LYS HE3 H 2.87 0.02 1 413 . 38 LYS C C 176.7 0.2 1 414 . 39 TYR N N 115.14 0.1 1 415 . 39 TYR H H 7.00 0.02 1 416 . 39 TYR CA C 57.63 0.2 1 417 . 39 TYR HA H 4.77 0.02 1 418 . 39 TYR CB C 38.18 0.2 1 419 . 39 TYR HB2 H 2.64 0.02 1 420 . 39 TYR HB3 H 3.47 0.02 1 421 . 39 TYR CD1 C 131.32 0.2 3 422 . 39 TYR HD1 H 7.32 0.02 2 423 . 39 TYR CE1 C 115.8 0.2 3 424 . 39 TYR HE1 H 6.89 0.02 2 425 . 39 TYR C C 175.8 0.2 1 426 . 40 LEU N N 118.7 0.1 1 427 . 40 LEU H H 7.32 0.02 1 428 . 40 LEU CA C 56.69 0.2 1 429 . 40 LEU HA H 4.07 0.02 1 430 . 40 LEU CB C 44.0 0.2 1 431 . 40 LEU HB2 H 1.23 0.02 1 432 . 40 LEU HB3 H 1.95 0.02 1 433 . 40 LEU CG C 26.5 0.2 1 434 . 40 LEU HG H 2.33 0.02 2 435 . 40 LEU CD1 C 24.0 0.2 1 436 . 40 LEU CD2 C 27.05 0.2 1 437 . 40 LEU HD1 H 0.90 0.02 1 438 . 40 LEU HD2 H 0.68 0.02 1 439 . 40 LEU C C 175.4 0.2 1 440 . 41 ASP N N 115.56 0.1 1 441 . 41 ASP H H 6.85 0.02 1 442 . 41 ASP CA C 52.5 0.2 1 443 . 41 ASP HA H 4.73 0.02 1 444 . 41 ASP CB C 43.65 0.2 1 445 . 41 ASP HB2 H 2.79 0.02 1 446 . 41 ASP HB3 H 3.19 0.02 1 447 . 41 ASP C C 176.0 0.2 1 448 . 42 LYS N N 117.33 0.1 1 449 . 42 LYS H H 8.94 0.02 1 450 . 42 LYS CA C 60.6 0.2 1 451 . 42 LYS HA H 3.87 0.02 1 452 . 42 LYS CB C 32.25 0.2 1 453 . 42 LYS HB2 H 1.86 0.02 1 454 . 42 LYS HB3 H 2.00 0.02 1 455 . 42 LYS CG C 24.57 0.2 1 456 . 42 LYS HG2 H 1.45 0.02 2 457 . 42 LYS CD C 29.6 0.2 1 458 . 42 LYS HD2 H 1.71 0.02 2 459 . 42 LYS CE C 42.2 0.2 1 460 . 42 LYS HE2 H 2.77 0.02 1 461 . 42 LYS HE3 H 2.87 0.02 1 462 . 42 LYS C C 176.7 0.2 1 463 . 43 ASP N N 119.11 0.1 1 464 . 43 ASP H H 8.01 0.02 1 465 . 43 ASP CA C 58.16 0.2 1 466 . 43 ASP HA H 4.45 0.02 1 467 . 43 ASP CB C 41.5 0.2 1 468 . 43 ASP HB2 H 2.62 0.02 1 469 . 43 ASP HB3 H 2.79 0.02 1 470 . 43 ASP C C 180.0 0.2 1 471 . 44 ILE N N 123.0 0.1 1 472 . 44 ILE H H 8.67 0.02 1 473 . 44 ILE CA C 64.39 0.2 1 474 . 44 ILE HA H 3.9 0.02 1 475 . 44 ILE CB C 38.83 0.2 1 476 . 44 ILE HB H 1.79 0.02 1 477 . 44 ILE CG1 C 29.43 0.2 1 478 . 44 ILE CG2 C 18.12 0.2 1 479 . 44 ILE HG12 H 1.18 0.02 1 480 . 44 ILE HG13 H 1.80 0.02 1 481 . 44 ILE HG2 H 0.91 0.02 1 482 . 44 ILE CD1 C 13.77 0.2 1 483 . 44 ILE HD1 H 0.93 0.02 1 484 . 44 ILE C C 177.6 0.2 1 485 . 45 LEU N N 116.3 0.1 1 486 . 45 LEU H H 7.56 0.02 1 487 . 45 LEU CA C 58.04 0.2 1 488 . 45 LEU HA H 3.90 0.02 1 489 . 45 LEU CB C 41.06 0.2 1 490 . 45 LEU HB2 H 1.19 0.02 1 491 . 45 LEU HB3 H 2.05 0.02 1 492 . 45 LEU CG C 26.78 0.2 1 493 . 45 LEU HG H 1.87 0.02 2 494 . 45 LEU CD1 C 22.95 0.2 1 495 . 45 LEU CD2 C 25.38 0.2 1 496 . 45 LEU HD1 H 0.93 0.02 1 497 . 45 LEU HD2 H 0.97 0.02 1 498 . 45 LEU C C 180.0 0.2 1 499 . 46 ILE N N 120.1 0.1 1 500 . 46 ILE H H 8.37 0.02 1 501 . 46 ILE CA C 65.04 0.2 1 502 . 46 ILE HA H 3.53 0.02 1 503 . 46 ILE CB C 38.46 0.2 1 504 . 46 ILE HB H 1.93 0.02 1 505 . 46 ILE CG1 C 30.88 0.2 1 506 . 46 ILE CG2 C 16.75 0.2 1 507 . 46 ILE HG12 H 0.81 0.02 1 508 . 46 ILE HG13 H 2.19 0.02 1 509 . 46 ILE HG2 H 1.19 0.02 1 510 . 46 ILE CD1 C 14.88 0.2 1 511 . 46 ILE HD1 H 0.91 0.02 1 512 . 46 ILE C C 180.4 0.2 1 513 . 47 ALA N N 124.17 0.1 1 514 . 47 ALA H H 7.84 0.02 1 515 . 47 ALA CA C 55.28 0.2 1 516 . 47 ALA HA H 4.15 0.02 1 517 . 47 ALA CB C 18.03 0.2 1 518 . 47 ALA HB H 1.54 0.02 1 519 . 47 ALA C C 179.5 0.2 1 520 . 48 LEU N N 116.92 0.1 1 521 . 48 LEU H H 7.84 0.02 1 522 . 48 LEU CA C 55.81 0.2 1 523 . 48 LEU HA H 4.16 0.02 1 524 . 48 LEU CB C 43.06 0.2 1 525 . 48 LEU HB2 H 1.47 0.02 1 526 . 48 LEU HB3 H 1.75 0.02 1 527 . 48 LEU CG C 26.24 0.2 1 528 . 48 LEU C C 177.0 0.2 1 529 . 49 GLY N N 104.9 0.1 1 530 . 49 GLY H H 7.78 0.02 1 531 . 49 GLY CA C 45.29 0.2 1 532 . 49 GLY HA2 H 4.39 0.02 1 533 . 49 GLY HA3 H 3.72 0.02 1 534 . 49 GLY C C 174.7 0.2 1 535 . 50 VAL N N 120.61 0.1 1 536 . 50 VAL H H 8.11 0.02 1 537 . 50 VAL CA C 61.03 0.2 1 538 . 50 VAL HA H 3.94 0.02 1 539 . 50 VAL CB C 27.9 0.2 1 540 . 50 VAL HB H 1.86 0.02 1 541 . 50 VAL CG1 C 18.5 0.2 1 542 . 50 VAL CG2 C 22.8 0.2 1 543 . 50 VAL HG1 H 0.21 0.02 1 544 . 50 VAL HG2 H 0.53 0.02 1 545 . 50 VAL C C 174.7 0.2 1 546 . 51 ASN N N 124.99 0.1 1 547 . 51 ASN H H 8.17 0.02 1 548 . 51 ASN CA C 54.58 0.2 1 549 . 51 ASN HA H 4.46 0.02 1 550 . 51 ASN CB C 39.3 0.2 1 551 . 51 ASN HB2 H 2.82 0.02 1 552 . 51 ASN HB3 H 2.91 0.02 1 553 . 51 ASN ND2 N 112.55 0.1 1 554 . 51 ASN HD22 H 7.09 0.02 1 555 . 51 ASN HD21 H 7.70 0.02 1 556 . 51 ASN C C 175.4 0.2 1 557 . 52 LYS N N 119.9 0.1 1 558 . 52 LYS H H 7.70 0.02 1 559 . 52 LYS CA C 55.7 0.2 1 560 . 52 LYS HA H 4.62 0.02 1 561 . 52 LYS CB C 33.36 0.2 1 562 . 52 LYS HB2 H 1.82 0.02 1 563 . 52 LYS HB3 H 1.95 0.02 1 564 . 52 LYS CG C 25.2 0.2 1 565 . 52 LYS HG2 H 1.48 0.02 1 566 . 52 LYS HG3 H 1.52 0.02 1 567 . 52 LYS CD C 29.2 0.2 1 568 . 52 LYS HD2 H 1.74 0.02 1 569 . 52 LYS HD3 H 1.81 0.02 1 570 . 52 LYS CE C 39.82 0.2 1 571 . 52 LYS HE2 H 3.04 0.02 1 572 . 52 LYS HE3 H 3.10 0.02 1 573 . 52 LYS C C 177.8 0.2 1 574 . 53 ILE N N 129.4 0.1 1 575 . 53 ILE H H 9.15 0.02 1 576 . 53 ILE CA C 65.33 0.2 1 577 . 53 ILE HA H 3.65 0.02 1 578 . 53 ILE CB C 38.07 0.2 1 579 . 53 ILE HB H 1.9 0.02 1 580 . 53 ILE CG1 C 29.69 0.2 1 581 . 53 ILE CG2 C 17.01 0.2 1 582 . 53 ILE HG12 H 1.28 0.02 1 583 . 53 ILE HG13 H 1.63 0.02 1 584 . 53 ILE HG2 H 1.04 0.02 1 585 . 53 ILE CD1 C 13.38 0.2 1 586 . 53 ILE HD1 H 1.00 0.02 1 587 . 53 ILE C C 177.2 0.2 1 588 . 54 GLY N N 107.24 0.1 1 589 . 54 GLY H H 8.98 0.02 1 590 . 54 GLY CA C 47.2 0.2 1 591 . 54 GLY HA2 H 4.01 0.02 1 592 . 54 GLY HA3 H 3.85 0.02 1 593 . 54 GLY C C 177.1 0.2 1 594 . 55 ASP N N 119.66 0.1 1 595 . 55 ASP H H 8.65 0.02 1 596 . 55 ASP CA C 56.9 0.2 1 597 . 55 ASP HA H 4.6 0.02 1 598 . 55 ASP CB C 40.3 0.2 1 599 . 55 ASP HB2 H 2.75 0.02 2 600 . 55 ASP C C 177.7 0.2 1 601 . 56 ARG N N 118.84 0.1 1 602 . 56 ARG H H 7.8 0.02 1 603 . 56 ARG CA C 61.76 0.2 1 604 . 56 ARG HA H 3.84 0.02 1 605 . 56 ARG CB C 31.00 0.2 1 606 . 56 ARG HB2 H 1.63 0.02 1 607 . 56 ARG HB3 H 2.24 0.02 1 608 . 56 ARG CG C 30.0 0.2 1 609 . 56 ARG HG2 H 1.25 0.02 1 610 . 56 ARG HG3 H 1.88 0.02 1 611 . 56 ARG CD C 45.22 0.2 1 612 . 56 ARG HD2 H 3.09 0.02 1 613 . 56 ARG HD3 H 3.57 0.02 1 614 . 56 ARG C C 178.0 0.2 1 615 . 57 LEU N N 116.1 0.1 1 616 . 57 LEU H H 8.40 0.02 1 617 . 57 LEU CA C 58.34 0.2 1 618 . 57 LEU HA H 4.07 0.02 1 619 . 57 LEU CB C 41.5 0.2 1 620 . 57 LEU HB2 H 1.55 0.02 1 621 . 57 LEU HB3 H 1.84 0.02 1 622 . 57 LEU C C 179.7 0.2 1 623 . 58 LYS N N 118.0 0.1 1 624 . 58 LYS H H 7.57 0.02 1 625 . 58 LYS CA C 60.39 0.2 1 626 . 58 LYS HA H 4.03 0.02 1 627 . 58 LYS CB C 33.48 0.2 1 628 . 58 LYS HB2 H 1.79 0.02 1 629 . 58 LYS HB3 H 2.02 0.02 1 630 . 58 LYS CG C 25.63 0.2 1 631 . 58 LYS HG2 H 1.55 0.02 1 632 . 58 LYS HG3 H 1.83 0.02 1 633 . 58 LYS CD C 30.26 0.2 1 634 . 58 LYS HD2 H 1.77 0.02 1 635 . 58 LYS HD3 H 1.87 0.02 1 636 . 58 LYS CE C 39.81 0.2 1 637 . 58 LYS HE2 H 2.76 0.02 1 638 . 58 LYS HE3 H 2.81 0.02 1 639 . 58 LYS C C 179.5 0.2 1 640 . 59 ILE N N 118.7 0.1 1 641 . 59 ILE H H 8.16 0.02 1 642 . 59 ILE CA C 65.8 0.2 1 643 . 59 ILE HA H 3.58 0.02 1 644 . 59 ILE CB C 38.54 0.2 1 645 . 59 ILE HB H 1.90 0.02 1 646 . 59 ILE CG1 C 29.55 0.2 1 647 . 59 ILE CG2 C 17.00 0.2 1 648 . 59 ILE HG12 H 1.19 0.02 1 649 . 59 ILE HG13 H 1.81 0.02 1 650 . 59 ILE HG2 H 0.93 0.02 1 651 . 59 ILE CD1 C 13.68 0.2 1 652 . 59 ILE HD1 H 0.95 0.02 1 653 . 59 ILE C C 177.8 0.2 1 654 . 60 LEU N N 118.43 0.1 1 655 . 60 LEU H H 8.60 0.02 1 656 . 60 LEU CA C 57.45 0.2 1 657 . 60 LEU HA H 4.38 0.02 1 658 . 60 LEU CB C 41.12 0.2 1 659 . 60 LEU HB2 H 1.51 0.02 1 660 . 60 LEU HB3 H 1.87 0.02 1 661 . 60 LEU CG C 26.73 0.2 1 662 . 60 LEU HG H 1.88 0.02 2 663 . 60 LEU CD1 C 23.01 0.2 1 664 . 60 LEU CD2 C 25.4 0.2 1 665 . 60 LEU HD1 H 0.91 0.02 1 666 . 60 LEU HD2 H 0.93 0.02 1 667 . 60 LEU C C 180.2 0.2 1 668 . 61 ARG N N 118.84 0.1 1 669 . 61 ARG H H 8.39 0.02 1 670 . 61 ARG CA C 59.57 0.2 1 671 . 61 ARG HA H 4.09 0.02 1 672 . 61 ARG CB C 30.25 0.2 1 673 . 61 ARG HB2 H 1.94 0.02 1 674 . 61 ARG HB3 H 2.01 0.02 1 675 . 61 ARG CG C 27.84 0.2 1 676 . 61 ARG HG2 H 1.68 0.02 1 677 . 61 ARG HG3 H 1.85 0.02 1 678 . 61 ARG CD C 43.8 0.2 1 679 . 61 ARG HD2 H 3.24 0.02 1 680 . 61 ARG HD3 H 3.57 0.02 1 681 . 61 ARG C C 179.2 0.2 1 682 . 62 LYS N N 118.56 0.1 1 683 . 62 LYS H H 7.69 0.02 1 684 . 62 LYS CA C 57.69 0.2 1 685 . 62 LYS HA H 4.32 0.02 1 686 . 62 LYS CB C 32.13 0.2 1 687 . 62 LYS HB2 H 1.84 0.02 1 688 . 62 LYS HB3 H 2.03 0.02 1 689 . 62 LYS CG C 25.2 0.2 1 690 . 62 LYS HG2 H 1.34 0.02 1 691 . 62 LYS HG3 H 1.45 0.02 1 692 . 62 LYS CD C 28.40 0.2 1 693 . 62 LYS HD2 H 1.28 0.02 1 694 . 62 LYS HD3 H 1.68 0.02 1 695 . 62 LYS CE C 40.00 0.2 1 696 . 62 LYS HE2 H 2.85 0.02 1 697 . 62 LYS HE3 H 2.96 0.02 1 698 . 62 LYS C C 179.7 0.2 1 699 . 63 SER N N 117.47 0.1 1 700 . 63 SER H H 9.26 0.02 1 701 . 63 SER CA C 62.80 0.2 1 702 . 63 SER HA H 4.30 0.02 1 703 . 63 SER CB C 62.45 0.2 1 704 . 63 SER HB2 H 4.03 0.02 1 705 . 63 SER HB3 H 4.07 0.02 1 706 . 63 SER C C 176.2 0.2 1 707 . 64 LYS N N 118.84 0.1 1 708 . 64 LYS H H 7.8 0.02 1 709 . 64 LYS CA C 57.9 0.2 1 710 . 64 LYS HA H 4.22 0.02 1 711 . 64 LYS CB C 32.2 0.2 1 712 . 64 LYS HB2 H 2.01 0.02 1 713 . 64 LYS HB3 H 2.06 0.02 1 714 . 64 LYS CG C 25.2 0.2 1 715 . 64 LYS HG2 H 1.63 0.02 1 716 . 64 LYS HG3 H 1.66 0.02 1 717 . 64 LYS CD C 28.9 0.2 1 718 . 64 LYS HD2 H 1.74 0.02 1 719 . 64 LYS HD3 H 1.78 0.02 1 720 . 64 LYS CE C 39.98 0.2 1 721 . 64 LYS HE2 H 3.06 0.02 1 722 . 64 LYS HE3 H 3.11 0.02 1 723 . 64 LYS C C 178.56 0.2 1 724 . 65 SER N N 113.9 0.1 1 725 . 65 SER H H 7.64 0.02 1 726 . 65 SER CA C 60.22 0.2 1 727 . 65 SER HA H 4.37 0.02 1 728 . 65 SER CB C 63.74 0.2 1 729 . 65 SER HB2 H 3.97 0.02 2 730 . 65 SER C C 174.8 0.2 1 731 . 66 PHE N N 120.0 0.1 1 732 . 66 PHE H H 7.59 0.02 1 733 . 66 PHE CA C 58.2 0.2 1 734 . 66 PHE HA H 4.7 0.02 1 735 . 66 PHE CB C 39.18 0.2 1 736 . 66 PHE HB2 H 3.10 0.02 1 737 . 66 PHE HB3 H 3.35 0.02 1 738 . 66 PHE CD1 C 129.75 0.2 3 739 . 66 PHE HD1 H 7.41 0.02 2 740 . 66 PHE CE1 C 129.27 0.2 3 741 . 66 PHE HE1 H 7.34 0.02 2 742 . 66 PHE C C 175.8 0.2 1 743 . 67 GLN N N 120.61 0.1 1 744 . 67 GLN H H 8.02 0.02 1 745 . 67 GLN CA C 56.2 0.2 1 746 . 67 GLN HA H 4.30 0.02 1 747 . 67 GLN CB C 29.2 0.2 1 748 . 67 GLN HB2 H 2.12 0.02 1 749 . 67 GLN HB3 H 2.21 0.02 1 750 . 67 GLN CG C 33.9 0.2 1 751 . 67 GLN HG2 H 2.29 0.02 1 752 . 67 GLN HG3 H 2.45 0.02 1 753 . 67 GLN NE2 N 112.06 0.1 1 754 . 67 GLN HE21 H 7.62 0.02 1 755 . 67 GLN HE22 H 7.03 0.02 1 756 . 67 GLN C C 174.8 0.2 1 757 . 68 ARG N N 127.0 0.1 1 758 . 68 ARG H H 7.99 0.02 1 759 . 68 ARG CA C 57.6 0.2 1 760 . 68 ARG HA H 4.17 0.02 1 761 . 68 ARG CB C 31.5 0.2 1 762 . 68 ARG HB2 H 1.81 0.02 1 763 . 68 ARG HB3 H 1.94 0.02 1 764 . 68 ARG CG C 27.35 0.2 1 765 . 68 ARG HG2 H 1.64 0.02 1 766 . 68 ARG HG3 H 1.69 0.02 1 767 . 68 ARG CD C 43.65 0.2 1 768 . 68 ARG HD2 H 3.22 0.02 1 769 . 68 ARG HD3 H 3.28 0.02 1 stop_ save_