data_15355 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of human MEKK3 PB1 domain ; _BMRB_accession_number 15355 _BMRB_flat_file_name bmr15355.str _Entry_type original _Submission_date 2007-06-29 _Accession_date 2007-06-29 _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 Hu Q. . . 2 Zhang J. . . 3 Wu J. . . 4 Shi Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 519 "13C chemical shifts" 345 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-02-29 original author . stop_ _Original_release_date 2008-02-29 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Insight into the binding properties of MEKK3 PB1 to MEK5 PB1 from its solution structure' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17985933 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hu Qi . . 2 Shen Weiqun . . 3 Huang Hongda . . 4 Liu Jiangxin . . 5 Zhang Jiahai . . 6 Huang Xiaojuan . . 7 Wu Jihui . . 8 Shi Yunyu . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 46 _Journal_issue 47 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13478 _Page_last 13489 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Mitogen-activated protein kinase kinase kinase 3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Mitogen-activated protein kinase kinase kinase 3' $Mitogen-activated_protein_kinase_kinase_kinase_3 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_Mitogen-activated_protein_kinase_kinase_kinase_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Mitogen-activated_protein_kinase_kinase_kinase_3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; MQSDVRIKFEHNGERRIIAF SRPVKYEDVEHKVTTVFGQP LDLHYMNNELSILLKNQDDL DKAIDILDRSSSMKSLRILL LSQDRNLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 MET 2 3 GLN 3 4 SER 4 5 ASP 5 6 VAL 6 7 ARG 7 8 ILE 8 9 LYS 9 10 PHE 10 11 GLU 11 12 HIS 12 13 ASN 13 14 GLY 14 15 GLU 15 16 ARG 16 17 ARG 17 18 ILE 18 19 ILE 19 20 ALA 20 21 PHE 21 22 SER 22 23 ARG 23 24 PRO 24 25 VAL 25 26 LYS 26 27 TYR 27 28 GLU 28 29 ASP 29 30 VAL 30 31 GLU 31 32 HIS 32 33 LYS 33 34 VAL 34 35 THR 35 36 THR 36 37 VAL 37 38 PHE 38 39 GLY 39 40 GLN 40 41 PRO 41 42 LEU 42 43 ASP 43 44 LEU 44 45 HIS 45 46 TYR 46 47 MET 47 48 ASN 48 49 ASN 49 50 GLU 50 51 LEU 51 52 SER 52 53 ILE 53 54 LEU 54 55 LEU 55 56 LYS 56 57 ASN 57 58 GLN 58 59 ASP 59 60 ASP 60 61 LEU 61 62 ASP 62 63 LYS 63 64 ALA 64 65 ILE 65 66 ASP 66 67 ILE 67 68 LEU 68 69 ASP 69 70 ARG 70 71 SER 71 72 SER 72 73 SER 73 74 MET 74 75 LYS 75 76 SER 76 77 LEU 77 78 ARG 78 79 ILE 79 80 LEU 80 81 LEU 81 82 LEU 82 83 SER 83 84 GLN 84 85 ASP 85 86 ARG 86 87 ASN 87 88 LEU 88 89 GLU 89 90 HIS 90 91 HIS 91 92 HIS 92 93 HIS 93 94 HIS 94 95 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 BMRB 15332 MEKK3_PB1-cis 100.00 94 100.00 100.00 1.09e-59 PDB 2C60 "Crystal Structure Of Human Mitogen-Activated Protein Kinase Kinase Kinase 3 Isoform 2 Phox Domain At 1.25 A Resolution" 88.30 111 97.59 97.59 1.73e-48 PDB 2JRH "Solution Sturcture Of Human Mekk3 Pb1 Domain Cis Isomer" 100.00 94 100.00 100.00 1.09e-59 PDB 2O2V "Crystal Structure Of The Complex Of Human Mitogen Activated Protein Kinase Kinase 5 Phox Domain (Map2k5-Phox) With Human Mitoge" 88.30 90 100.00 100.00 4.22e-51 PDB 2PPH "Solution Structure Of Human Mekk3 Pb1 Domain" 100.00 94 100.00 100.00 1.09e-59 PDB 4Y5O "Ccm2 Hhd In Complex With Mekk3 Npb1" 88.30 126 100.00 100.00 5.63e-51 DBJ BAD90481 "mKIAA4031 protein [Mus musculus]" 90.43 374 98.82 100.00 2.45e-50 DBJ BAE23244 "unnamed protein product [Mus musculus]" 90.43 626 98.82 100.00 1.00e-48 DBJ BAG37709 "unnamed protein product [Homo sapiens]" 90.43 626 100.00 100.00 4.19e-49 DBJ BAG73407 "mitogen-activated protein kinase kinase kinase 3 [synthetic construct]" 89.36 657 100.00 100.00 2.07e-48 EMBL CAD38973 "hypothetical protein [Homo sapiens]" 89.36 657 100.00 100.00 2.07e-48 EMBL CAL37711 "hypothetical protein [synthetic construct]" 89.36 657 100.00 100.00 2.07e-48 GB AAB03535 "MEK Kinase 3 [Mus musculus]" 90.43 626 98.82 100.00 1.07e-48 GB AAB41729 "MEK kinase 3 [Homo sapiens]" 90.43 626 100.00 100.00 4.37e-49 GB AAH08336 "Unknown (protein for IMAGE:3506235), partial [Homo sapiens]" 90.43 594 100.00 100.00 3.46e-49 GB AAH23781 "Mitogen-activated protein kinase kinase kinase 3 [Mus musculus]" 90.43 626 98.82 100.00 1.07e-48 GB AAH90859 "Mitogen-activated protein kinase kinase kinase 3 [Homo sapiens]" 90.43 626 100.00 100.00 4.19e-49 REF NP_001100528 "mitogen-activated protein kinase kinase kinase 3 [Rattus norvegicus]" 90.43 626 97.65 100.00 2.48e-48 REF NP_001244715 "mitogen-activated protein kinase kinase kinase 3 [Macaca mulatta]" 89.36 657 100.00 100.00 2.07e-48 REF NP_002392 "mitogen-activated protein kinase kinase kinase 3 isoform 2 [Homo sapiens]" 90.43 626 100.00 100.00 4.19e-49 REF NP_036077 "mitogen-activated protein kinase kinase kinase 3 [Mus musculus]" 90.43 626 98.82 100.00 1.07e-48 REF NP_976226 "mitogen-activated protein kinase kinase kinase 3 isoform 1 [Homo sapiens]" 89.36 657 100.00 100.00 2.07e-48 SP Q61084 "RecName: Full=Mitogen-activated protein kinase kinase kinase 3; AltName: Full=MAPK/ERK kinase kinase 3; Short=MEK kinase 3; Sho" 90.43 626 98.82 100.00 1.07e-48 SP Q99759 "RecName: Full=Mitogen-activated protein kinase kinase kinase 3; AltName: Full=MAPK/ERK kinase kinase 3; Short=MEK kinase 3; Sho" 90.43 626 100.00 100.00 4.19e-49 TPG DAA18328 "TPA: mitogen-activated protein kinase kinase kinase 1-like [Bos taurus]" 89.36 754 97.62 98.81 1.58e-46 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 $Mitogen-activated_protein_kinase_kinase_kinase_3 human 9606 Eukaryota Metazoa Homo sapiens MEKK3 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 $Mitogen-activated_protein_kinase_kinase_kinase_3 'recombinant technology' . Escherichia coli . pET22b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details ; 0.5mM 15N,13C-labeled MEKK3 PB1 50mM phosphate buffer (pH 6.0), 1mM EDTA,10%(v/v) D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Mitogen-activated_protein_kinase_kinase_kinase_3 0.5 mM '[U-100% 13C; U-100% 15N]' 'phosphate buffer' 50 mM . EDTA 50 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Vendor _Address _Electronic_address F.Delaglio . . stop_ loop_ _Task processing stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address A.T.Brunger . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Csi _Saveframe_category software _Name Csi _Version 1.0 loop_ _Vendor _Address _Electronic_address 'David S. Wishart' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2k.2 loop_ _Vendor _Address _Electronic_address Koradi . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample save_ save_3D_HCACO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample 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' n/a . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.773 internal indirect . . . 0.25144 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 4.773 internal indirect . . . 0.10133 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_13C-separated_NOESY 3D_15N-separated_NOESY '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Mitogen-activated protein kinase kinase kinase 3' _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 2 GLN HA H 4.409 . . 2 1 2 GLN HB2 H 2.124 . . 3 1 2 GLN HB3 H 2.124 . . 4 1 2 GLN HG2 H 2.384 . . 5 1 2 GLN HG3 H 2.384 . . 6 1 2 GLN C C 175.846 . . 7 1 2 GLN CA C 56.122 . . 8 1 2 GLN CB C 29.940 . . 9 1 2 GLN CG C 33.924 . . 10 2 3 SER H H 8.455 . . 11 2 3 SER HA H 4.389 . . 12 2 3 SER HB2 H 3.928 . . 13 2 3 SER HB3 H 3.928 . . 14 2 3 SER HG H 4.778 . . 15 2 3 SER C C 173.989 . . 16 2 3 SER CA C 58.481 . . 17 2 3 SER CB C 64.047 . . 18 2 3 SER N N 116.858 . . 19 3 4 ASP H H 8.155 . . 20 3 4 ASP HA H 4.714 . . 21 3 4 ASP HB2 H 2.366 . . 22 3 4 ASP HB3 H 2.366 . . 23 3 4 ASP C C 176.146 . . 24 3 4 ASP CA C 54.457 . . 25 3 4 ASP CB C 41.361 . . 26 3 4 ASP N N 121.375 . . 27 4 5 VAL HG1 H 0.907 . . 28 4 5 VAL HG2 H 0.703 . . 29 4 5 VAL H H 8.855 . . 30 4 5 VAL HA H 3.941 . . 31 4 5 VAL HB H 1.933 . . 32 4 5 VAL C C 175.174 . . 33 4 5 VAL CA C 62.380 . . 34 4 5 VAL CB C 33.454 . . 35 4 5 VAL CG1 C 21.299 . . 36 4 5 VAL CG2 C 19.950 . . 37 4 5 VAL N N 122.300 . . 38 5 6 ARG H H 8.827 . . 39 5 6 ARG HA H 4.493 . . 40 5 6 ARG HB2 H 1.777 . . 41 5 6 ARG HB3 H 1.437 . . 42 5 6 ARG HD2 H 3.163 . . 43 5 6 ARG HD3 H 3.163 . . 44 5 6 ARG HG2 H 1.602 . . 45 5 6 ARG HG3 H 1.333 . . 46 5 6 ARG C C 174.366 . . 47 5 6 ARG CA C 56.124 . . 48 5 6 ARG CB C 30.753 . . 49 5 6 ARG CD C 43.559 . . 50 5 6 ARG CG C 36.236 . . 51 5 6 ARG N N 128.646 . . 52 6 7 ILE HG2 H -0.208 . . 53 6 7 ILE H H 8.782 . . 54 6 7 ILE HA H 4.384 . . 55 6 7 ILE HB H 1.696 . . 56 6 7 ILE HG12 H 0.321 . . 57 6 7 ILE HG13 H 0.321 . . 58 6 7 ILE C C 173.633 . . 59 6 7 ILE CA C 60.791 . . 60 6 7 ILE CB C 39.063 . . 61 6 7 ILE CG1 C 12.380 . . 62 6 7 ILE CG2 C 15.911 . . 63 6 7 ILE N N 124.288 . . 64 7 8 LYS H H 8.842 . . 65 7 8 LYS HA H 4.582 . . 66 7 8 LYS HB2 H 1.702 . . 67 7 8 LYS HB3 H 1.702 . . 68 7 8 LYS HD2 H 1.557 . . 69 7 8 LYS HD3 H 1.557 . . 70 7 8 LYS HE2 H 2.793 . . 71 7 8 LYS HE3 H 2.793 . . 72 7 8 LYS HG2 H 1.224 . . 73 7 8 LYS HG3 H 1.075 . . 74 7 8 LYS C C 174.318 . . 75 7 8 LYS CA C 54.596 . . 76 7 8 LYS CB C 33.249 . . 77 7 8 LYS CD C 29.945 . . 78 7 8 LYS CE C 41.490 . . 79 7 8 LYS CG C 24.720 . . 80 7 8 LYS N N 128.387 . . 81 8 9 PHE H H 9.085 . . 82 8 9 PHE HA H 5.386 . . 83 8 9 PHE HB2 H 3.203 . . 84 8 9 PHE HB3 H 2.917 . . 85 8 9 PHE HD1 H 7.179 . . 86 8 9 PHE HD2 H 7.179 . . 87 8 9 PHE HE1 H 6.838 . . 88 8 9 PHE HE2 H 6.838 . . 89 8 9 PHE C C 176.454 . . 90 8 9 PHE CA C 57.695 . . 91 8 9 PHE CB C 42.106 . . 92 8 9 PHE N N 125.876 . . 93 9 10 GLU H H 8.708 . . 94 9 10 GLU HA H 5.392 . . 95 9 10 GLU HB2 H 1.948 . . 96 9 10 GLU HB3 H 1.948 . . 97 9 10 GLU HG2 H 2.058 . . 98 9 10 GLU HG3 H 2.058 . . 99 9 10 GLU C C 174.747 . . 100 9 10 GLU CA C 54.451 . . 101 9 10 GLU CB C 32.355 . . 102 9 10 GLU CG C 36.291 . . 103 9 10 GLU N N 120.871 . . 104 10 11 HIS H H 8.821 . . 105 10 11 HIS HA H 4.924 . . 106 10 11 HIS HB2 H 2.882 . . 107 10 11 HIS HB3 H 2.363 . . 108 10 11 HIS HD1 H 9.046 . . 109 10 11 HIS HD2 H 7.013 . . 110 10 11 HIS C C 174.562 . . 111 10 11 HIS CA C 55.124 . . 112 10 11 HIS CB C 32.671 . . 113 10 11 HIS N N 122.451 . . 114 11 12 ASN H H 9.334 . . 115 11 12 ASN HA H 4.144 . . 116 11 12 ASN HB2 H 2.842 . . 117 11 12 ASN HB3 H 2.220 . . 118 11 12 ASN HD21 H 6.629 . . 119 11 12 ASN HD22 H 7.345 . . 120 11 12 ASN C C 175.110 . . 121 11 12 ASN CA C 53.860 . . 122 11 12 ASN CB C 36.843 . . 123 11 12 ASN N N 128.002 . . 124 11 12 ASN ND2 N 111.932 . . 125 12 13 GLY H H 8.703 . . 126 12 13 GLY HA2 H 4.108 . . 127 12 13 GLY HA3 H 3.616 . . 128 12 13 GLY CA C 45.537 . . 129 12 13 GLY N N 105.462 . . 130 13 14 GLU H H 8.021 . . 131 13 14 GLU HA H 4.582 . . 132 13 14 GLU HB2 H 2.241 . . 133 13 14 GLU HB3 H 2.241 . . 134 13 14 GLU HG2 H 2.372 . . 135 13 14 GLU HG3 H 2.372 . . 136 13 14 GLU C C 175.766 . . 137 13 14 GLU CA C 55.346 . . 138 13 14 GLU CB C 31.504 . . 139 13 14 GLU CG C 36.203 . . 140 13 14 GLU N N 121.741 . . 141 14 15 ARG H H 8.763 . . 142 14 15 ARG HA H 5.728 . . 143 14 15 ARG HB2 H 1.759 . . 144 14 15 ARG HB3 H 1.759 . . 145 14 15 ARG HD2 H 3.095 . . 146 14 15 ARG HD3 H 3.095 . . 147 14 15 ARG HG2 H 1.607 . . 148 14 15 ARG HG3 H 1.607 . . 149 14 15 ARG C C 176.493 . . 150 14 15 ARG CA C 54.714 . . 151 14 15 ARG CB C 32.919 . . 152 14 15 ARG CD C 43.587 . . 153 14 15 ARG CG C 26.987 . . 154 14 15 ARG N N 123.531 . . 155 15 16 ARG H H 9.069 . . 156 15 16 ARG HA H 4.753 . . 157 15 16 ARG HB2 H 1.852 . . 158 15 16 ARG HB3 H 1.852 . . 159 15 16 ARG HD2 H 3.206 . . 160 15 16 ARG HD3 H 2.913 . . 161 15 16 ARG HE H 7.236 . . 162 15 16 ARG HG2 H 1.541 . . 163 15 16 ARG HG3 H 1.444 . . 164 15 16 ARG C C 174.285 . . 165 15 16 ARG CA C 54.523 . . 166 15 16 ARG CB C 33.906 . . 167 15 16 ARG CD C 42.727 . . 168 15 16 ARG N N 122.707 . . 169 15 16 ARG NE N 111.531 . . 170 16 17 ILE HG2 H 0.685 . . 171 16 17 ILE HD1 H 0.828 . . 172 16 17 ILE H H 8.851 . . 173 16 17 ILE HA H 5.279 . . 174 16 17 ILE HB H 1.738 . . 175 16 17 ILE HG12 H 1.589 . . 176 16 17 ILE HG13 H 0.836 . . 177 16 17 ILE C C 176.261 . . 178 16 17 ILE CA C 60.501 . . 179 16 17 ILE CB C 38.298 . . 180 16 17 ILE CD1 C 13.755 . . 181 16 17 ILE CG1 C 27.895 . . 182 16 17 ILE CG2 C 17.527 . . 183 16 17 ILE N N 125.111 . . 184 17 18 ILE HD1 H 0.812 . . 185 17 18 ILE HG2 H 0.462 . . 186 17 18 ILE H H 9.283 . . 187 17 18 ILE HA H 4.239 . . 188 17 18 ILE HB H 1.900 . . 189 17 18 ILE HG12 H 1.647 . . 190 17 18 ILE HG13 H 1.174 . . 191 17 18 ILE C C 173.390 . . 192 17 18 ILE CA C 60.612 . . 193 17 18 ILE CB C 41.478 . . 194 17 18 ILE CD1 C 13.307 . . 195 17 18 ILE CG1 C 26.958 . . 196 17 18 ILE CG2 C 17.966 . . 197 17 18 ILE N N 129.915 . . 198 18 19 ALA HB H 1.198 . . 199 18 19 ALA H H 8.390 . . 200 18 19 ALA HA H 5.220 . . 201 18 19 ALA C C 176.930 . . 202 18 19 ALA CA C 50.620 . . 203 18 19 ALA CB C 20.752 . . 204 18 19 ALA N N 129.152 . . 205 19 20 PHE H H 9.195 . . 206 19 20 PHE HA H 4.580 . . 207 19 20 PHE HB2 H 3.237 . . 208 19 20 PHE HB3 H 2.655 . . 209 19 20 PHE HD1 H 7.397 . . 210 19 20 PHE HD2 H 7.397 . . 211 19 20 PHE HE1 H 7.186 . . 212 19 20 PHE HE2 H 7.186 . . 213 19 20 PHE C C 174.911 . . 214 19 20 PHE CA C 56.833 . . 215 19 20 PHE CB C 42.914 . . 216 19 20 PHE N N 120.658 . . 217 20 21 SER H H 8.457 . . 218 20 21 SER HA H 4.545 . . 219 20 21 SER HB2 H 3.857 . . 220 20 21 SER HB3 H 3.788 . . 221 20 21 SER C C 173.927 . . 222 20 21 SER CA C 57.947 . . 223 20 21 SER CB C 63.675 . . 224 20 21 SER N N 118.510 . . 225 21 22 ARG H H 8.560 . . 226 21 22 ARG HA H 4.389 . . 227 21 22 ARG HB2 H 1.704 . . 228 21 22 ARG HB3 H 1.704 . . 229 21 22 ARG HD2 H 3.211 . . 230 21 22 ARG HD3 H 2.912 . . 231 21 22 ARG HE H 6.873 . . 232 21 22 ARG HG2 H 1.486 . . 233 21 22 ARG HG3 H 1.486 . . 234 21 22 ARG CA C 34.649 . . 235 21 22 ARG N N 121.047 . . 236 21 22 ARG NE N 111.659 . . 237 22 23 PRO HA H 4.454 . . 238 22 23 PRO HB2 H 2.292 . . 239 22 23 PRO HB3 H 1.992 . . 240 22 23 PRO HD2 H 3.583 . . 241 22 23 PRO HD3 H 3.457 . . 242 22 23 PRO HG2 H 1.904 . . 243 22 23 PRO HG3 H 1.904 . . 244 22 23 PRO C C 175.275 . . 245 22 23 PRO CA C 61.972 . . 246 22 23 PRO CB C 33.732 . . 247 22 23 PRO CD C 50.679 . . 248 22 23 PRO CG C 24.888 . . 249 23 24 VAL HG1 H 0.801 . . 250 23 24 VAL HG2 H 0.460 . . 251 23 24 VAL H H 8.937 . . 252 23 24 VAL HA H 3.944 . . 253 23 24 VAL HB H 1.785 . . 254 23 24 VAL C C 176.272 . . 255 23 24 VAL CA C 62.802 . . 256 23 24 VAL CB C 31.051 . . 257 23 24 VAL CG1 C 22.296 . . 258 23 24 VAL CG2 C 22.296 . . 259 23 24 VAL N N 125.760 . . 260 24 25 LYS H H 9.162 . . 261 24 25 LYS HA H 4.958 . . 262 24 25 LYS HB2 H 1.886 . . 263 24 25 LYS HB3 H 1.886 . . 264 24 25 LYS HD2 H 1.584 . . 265 24 25 LYS HD3 H 1.584 . . 266 24 25 LYS HE2 H 2.952 . . 267 24 25 LYS HE3 H 2.952 . . 268 24 25 LYS HG2 H 1.641 . . 269 24 25 LYS HG3 H 1.442 . . 270 24 25 LYS C C 177.886 . . 271 24 25 LYS CA C 54.081 . . 272 24 25 LYS CB C 32.646 . . 273 24 25 LYS CD C 28.583 . . 274 24 25 LYS CE C 41.955 . . 275 24 25 LYS CG C 24.574 . . 276 24 25 LYS N N 129.227 . . 277 25 26 TYR H H 9.816 . . 278 25 26 TYR HA H 3.496 . . 279 25 26 TYR HB2 H 2.803 . . 280 25 26 TYR HB3 H 2.511 . . 281 25 26 TYR HD1 H 6.625 . . 282 25 26 TYR HD2 H 6.625 . . 283 25 26 TYR HE1 H 6.449 . . 284 25 26 TYR HE2 H 6.449 . . 285 25 26 TYR C C 176.308 . . 286 25 26 TYR CA C 63.062 . . 287 25 26 TYR CB C 38.469 . . 288 25 26 TYR N N 127.925 . . 289 26 27 GLU H H 9.761 . . 290 26 27 GLU HA H 3.977 . . 291 26 27 GLU HB2 H 1.951 . . 292 26 27 GLU HB3 H 1.951 . . 293 26 27 GLU HG2 H 2.358 . . 294 26 27 GLU HG3 H 2.358 . . 295 26 27 GLU C C 178.783 . . 296 26 27 GLU CA C 59.767 . . 297 26 27 GLU CB C 28.843 . . 298 26 27 GLU CG C 36.427 . . 299 26 27 GLU N N 116.255 . . 300 27 28 ASP H H 7.053 . . 301 27 28 ASP HA H 4.580 . . 302 27 28 ASP HB2 H 3.060 . . 303 27 28 ASP HB3 H 2.912 . . 304 27 28 ASP CA C 57.123 . . 305 27 28 ASP CB C 40.280 . . 306 27 28 ASP N N 119.202 . . 307 28 29 VAL HG1 H 0.624 . . 308 28 29 VAL HG2 H -0.016 . . 309 28 29 VAL H H 7.416 . . 310 28 29 VAL HA H 3.516 . . 311 28 29 VAL HB H 1.756 . . 312 28 29 VAL C C 177.234 . . 313 28 29 VAL CA C 66.458 . . 314 28 29 VAL CB C 30.982 . . 315 28 29 VAL CG1 C 21.800 . . 316 28 29 VAL CG2 C 21.800 . . 317 28 29 VAL N N 122.582 . . 318 29 30 GLU H H 8.175 . . 319 29 30 GLU HA H 3.647 . . 320 29 30 GLU HB2 H 1.792 . . 321 29 30 GLU HB3 H 1.599 . . 322 29 30 GLU HG2 H 2.110 . . 323 29 30 GLU HG3 H 1.938 . . 324 29 30 GLU C C 178.935 . . 325 29 30 GLU CA C 60.250 . . 326 29 30 GLU CB C 29.698 . . 327 29 30 GLU CG C 36.081 . . 328 29 30 GLU N N 118.268 . . 329 30 31 HIS H H 8.088 . . 330 30 31 HIS HA H 4.371 . . 331 30 31 HIS HB2 H 3.364 . . 332 30 31 HIS HB3 H 3.265 . . 333 30 31 HIS HD2 H 7.208 . . 334 30 31 HIS C C 178.006 . . 335 30 31 HIS CA C 59.197 . . 336 30 31 HIS CB C 29.232 . . 337 30 31 HIS N N 116.330 . . 338 31 32 LYS H H 8.151 . . 339 31 32 LYS HA H 4.069 . . 340 31 32 LYS HB2 H 2.276 . . 341 31 32 LYS HB3 H 2.161 . . 342 31 32 LYS HD2 H 1.660 . . 343 31 32 LYS HD3 H 1.660 . . 344 31 32 LYS HE2 H 2.906 . . 345 31 32 LYS HE3 H 2.677 . . 346 31 32 LYS HG2 H 1.485 . . 347 31 32 LYS HG3 H 1.485 . . 348 31 32 LYS C C 178.069 . . 349 31 32 LYS CA C 57.959 . . 350 31 32 LYS CB C 31.093 . . 351 31 32 LYS CE C 41.605 . . 352 31 32 LYS N N 121.164 . . 353 32 33 VAL HG1 H 0.766 . . 354 32 33 VAL HG2 H 0.588 . . 355 32 33 VAL H H 8.178 . . 356 32 33 VAL HA H 3.282 . . 357 32 33 VAL HB H 2.169 . . 358 32 33 VAL CA C 66.958 . . 359 32 33 VAL CB C 31.243 . . 360 32 33 VAL CG1 C 22.521 . . 361 32 33 VAL CG2 C 24.489 . . 362 32 33 VAL N N 118.578 . . 363 33 34 THR HG2 H 0.931 . . 364 33 34 THR H H 7.903 . . 365 33 34 THR HA H 3.767 . . 366 33 34 THR HB H 4.048 . . 367 33 34 THR CA C 65.857 . . 368 33 34 THR CG2 C 21.707 . . 369 33 34 THR N N 115.315 . . 370 34 35 THR HG2 H 1.050 . . 371 34 35 THR H H 7.889 . . 372 34 35 THR HA H 3.814 . . 373 34 35 THR HB H 4.095 . . 374 34 35 THR C C 176.251 . . 375 34 35 THR CA C 65.776 . . 376 34 35 THR CB C 68.941 . . 377 34 35 THR CG2 C 21.167 . . 378 34 35 THR N N 115.670 . . 379 35 36 VAL HG1 H 0.770 . . 380 35 36 VAL HG2 H -0.051 . . 381 35 36 VAL H H 8.424 . . 382 35 36 VAL HA H 3.509 . . 383 35 36 VAL HB H 1.569 . . 384 35 36 VAL C C 177.415 . . 385 35 36 VAL CA C 65.578 . . 386 35 36 VAL CB C 31.797 . . 387 35 36 VAL CG1 C 22.570 . . 388 35 36 VAL CG2 C 20.276 . . 389 35 36 VAL N N 121.148 . . 390 36 37 PHE H H 8.454 . . 391 36 37 PHE HA H 4.353 . . 392 36 37 PHE HB2 H 2.818 . . 393 36 37 PHE HB3 H 2.818 . . 394 36 37 PHE C C 177.334 . . 395 36 37 PHE CA C 59.647 . . 396 36 37 PHE CB C 38.662 . . 397 36 37 PHE N N 114.613 . . 398 37 38 GLY H H 7.366 . . 399 37 38 GLY HA2 H 4.106 . . 400 37 38 GLY HA3 H 3.765 . . 401 37 38 GLY C C 172.862 . . 402 37 38 GLY CA C 46.748 . . 403 37 38 GLY N N 107.853 . . 404 38 39 GLN H H 7.304 . . 405 38 39 GLN HA H 4.784 . . 406 38 39 GLN HB2 H 2.004 . . 407 38 39 GLN HB3 H 1.878 . . 408 38 39 GLN HE21 H 7.554 . . 409 38 39 GLN HE22 H 6.938 . . 410 38 39 GLN HG2 H 2.806 . . 411 38 39 GLN HG3 H 2.132 . . 412 38 39 GLN CA C 52.767 . . 413 38 39 GLN CB C 29.981 . . 414 38 39 GLN N N 114.884 . . 415 38 39 GLN NE2 N 112.074 . . 416 39 40 PRO HA H 4.528 . . 417 39 40 PRO HB2 H 2.072 . . 418 39 40 PRO HB3 H 1.807 . . 419 39 40 PRO HD2 H 3.615 . . 420 39 40 PRO HD3 H 3.615 . . 421 39 40 PRO HG2 H 2.044 . . 422 39 40 PRO HG3 H 1.899 . . 423 39 40 PRO C C 176.591 . . 424 39 40 PRO CA C 62.563 . . 425 39 40 PRO CB C 31.021 . . 426 39 40 PRO CD C 50.144 . . 427 39 40 PRO CG C 27.264 . . 428 40 41 LEU HD1 H 1.324 . . 429 40 41 LEU HD2 H -0.026 . . 430 40 41 LEU H H 7.728 . . 431 40 41 LEU HA H 4.482 . . 432 40 41 LEU HB2 H 1.078 . . 433 40 41 LEU HB3 H 1.078 . . 434 40 41 LEU HG H 0.427 . . 435 40 41 LEU C C 175.144 . . 436 40 41 LEU CA C 53.784 . . 437 40 41 LEU CB C 46.931 . . 438 40 41 LEU CD1 C 26.024 . . 439 40 41 LEU CD2 C 26.024 . . 440 40 41 LEU CG C 23.572 . . 441 40 41 LEU N N 124.369 . . 442 41 42 ASP H H 8.773 . . 443 41 42 ASP HA H 4.702 . . 444 41 42 ASP HB2 H 2.653 . . 445 41 42 ASP HB3 H 2.301 . . 446 41 42 ASP C C 175.700 . . 447 41 42 ASP CA C 53.998 . . 448 41 42 ASP CB C 41.721 . . 449 41 42 ASP N N 120.613 . . 450 42 43 LEU HD1 H 0.838 . . 451 42 43 LEU HD2 H 0.838 . . 452 42 43 LEU H H 8.960 . . 453 42 43 LEU HA H 4.397 . . 454 42 43 LEU HB2 H 2.330 . . 455 42 43 LEU HB3 H 1.286 . . 456 42 43 LEU HG H 1.850 . . 457 42 43 LEU C C 174.730 . . 458 42 43 LEU CA C 55.014 . . 459 42 43 LEU CB C 42.763 . . 460 42 43 LEU CD1 C 25.488 . . 461 42 43 LEU CD2 C 25.488 . . 462 42 43 LEU CG C 28.272 . . 463 42 43 LEU N N 122.208 . . 464 43 44 HIS H H 8.908 . . 465 43 44 HIS HA H 5.083 . . 466 43 44 HIS HB2 H 3.253 . . 467 43 44 HIS HB3 H 2.826 . . 468 43 44 HIS HD2 H 6.754 . . 469 43 44 HIS C C 174.654 . . 470 43 44 HIS CA C 55.030 . . 471 43 44 HIS CB C 31.105 . . 472 43 44 HIS N N 122.728 . . 473 44 45 TYR H H 9.222 . . 474 44 45 TYR HA H 5.034 . . 475 44 45 TYR HB2 H 2.914 . . 476 44 45 TYR HB3 H 2.914 . . 477 44 45 TYR HD1 H 6.962 . . 478 44 45 TYR HD2 H 6.962 . . 479 44 45 TYR HE1 H 6.733 . . 480 44 45 TYR HE2 H 6.733 . . 481 44 45 TYR C C 173.736 . . 482 44 45 TYR CA C 56.641 . . 483 44 45 TYR CB C 39.876 . . 484 44 45 TYR N N 125.900 . . 485 45 46 MET H H 8.088 . . 486 45 46 MET HA H 4.946 . . 487 45 46 MET HB2 H 1.833 . . 488 45 46 MET HB3 H 1.683 . . 489 45 46 MET HG2 H 2.363 . . 490 45 46 MET HG3 H 2.363 . . 491 45 46 MET C C 174.761 . . 492 45 46 MET CA C 53.248 . . 493 45 46 MET CB C 33.132 . . 494 45 46 MET CG C 31.442 . . 495 45 46 MET N N 125.348 . . 496 46 47 ASN H H 8.327 . . 497 46 47 ASN HA H 4.560 . . 498 46 47 ASN HB2 H 2.564 . . 499 46 47 ASN HB3 H 2.564 . . 500 46 47 ASN HD21 H 7.316 . . 501 46 47 ASN HD22 H 6.955 . . 502 46 47 ASN C C 174.769 . . 503 46 47 ASN CA C 52.295 . . 504 46 47 ASN CB C 39.780 . . 505 46 47 ASN N N 121.602 . . 506 46 47 ASN ND2 N 111.358 . . 507 47 48 ASN H H 8.880 . . 508 47 48 ASN HA H 4.193 . . 509 47 48 ASN HB2 H 2.903 . . 510 47 48 ASN HB3 H 2.903 . . 511 47 48 ASN HD21 H 7.573 . . 512 47 48 ASN HD22 H 6.887 . . 513 47 48 ASN C C 174.679 . . 514 47 48 ASN CA C 55.456 . . 515 47 48 ASN CB C 37.115 . . 516 47 48 ASN N N 121.951 . . 517 47 48 ASN ND2 N 113.501 . . 518 48 49 GLU H H 8.829 . . 519 48 49 GLU HA H 4.138 . . 520 48 49 GLU HB2 H 2.114 . . 521 48 49 GLU HB3 H 2.114 . . 522 48 49 GLU HG2 H 2.230 . . 523 48 49 GLU HG3 H 2.230 . . 524 48 49 GLU C C 175.504 . . 525 48 49 GLU CA C 57.618 . . 526 48 49 GLU CB C 29.270 . . 527 48 49 GLU CG C 36.300 . . 528 48 49 GLU N N 118.355 . . 529 49 50 LEU HD1 H 0.887 . . 530 49 50 LEU HD2 H 0.887 . . 531 49 50 LEU H H 7.867 . . 532 49 50 LEU HA H 4.489 . . 533 49 50 LEU HB2 H 1.637 . . 534 49 50 LEU HB3 H 1.637 . . 535 49 50 LEU C C 175.177 . . 536 49 50 LEU CA C 54.380 . . 537 49 50 LEU CB C 43.717 . . 538 49 50 LEU CD1 C 24.514 . . 539 49 50 LEU CD2 C 24.514 . . 540 49 50 LEU CG C 26.795 . . 541 49 50 LEU N N 122.245 . . 542 50 51 SER H H 8.171 . . 543 50 51 SER HA H 5.124 . . 544 50 51 SER HB2 H 3.740 . . 545 50 51 SER HB3 H 3.635 . . 546 50 51 SER C C 174.528 . . 547 50 51 SER CA C 56.959 . . 548 50 51 SER CB C 64.483 . . 549 50 51 SER N N 117.948 . . 550 51 52 ILE HD1 H 0.776 . . 551 51 52 ILE HG2 H 0.857 . . 552 51 52 ILE H H 9.077 . . 553 51 52 ILE HA H 4.342 . . 554 51 52 ILE HB H 1.660 . . 555 51 52 ILE HG12 H 1.419 . . 556 51 52 ILE HG13 H 1.044 . . 557 51 52 ILE C C 174.627 . . 558 51 52 ILE CA C 60.368 . . 559 51 52 ILE CB C 41.627 . . 560 51 52 ILE CD1 C 13.741 . . 561 51 52 ILE CG1 C 26.853 . . 562 51 52 ILE CG2 C 17.857 . . 563 51 52 ILE N N 125.508 . . 564 52 53 LEU HD1 H 0.666 . . 565 52 53 LEU HD2 H 0.510 . . 566 52 53 LEU H H 8.296 . . 567 52 53 LEU HA H 4.264 . . 568 52 53 LEU HB2 H 1.512 . . 569 52 53 LEU HB3 H 1.239 . . 570 52 53 LEU HG H 1.124 . . 571 52 53 LEU C C 175.963 . . 572 52 53 LEU CA C 54.852 . . 573 52 53 LEU CB C 42.281 . . 574 52 53 LEU CD1 C 25.354 . . 575 52 53 LEU CD2 C 23.376 . . 576 52 53 LEU CG C 27.062 . . 577 52 53 LEU N N 128.175 . . 578 53 54 LEU HD1 H 0.686 . . 579 53 54 LEU HD2 H 0.686 . . 580 53 54 LEU H H 8.866 . . 581 53 54 LEU HA H 4.505 . . 582 53 54 LEU HB2 H 2.187 . . 583 53 54 LEU HB3 H 1.211 . . 584 53 54 LEU HG H 1.762 . . 585 53 54 LEU C C 176.253 . . 586 53 54 LEU CA C 53.960 . . 587 53 54 LEU CB C 42.003 . . 588 53 54 LEU CD1 C 24.151 . . 589 53 54 LEU CD2 C 24.151 . . 590 53 54 LEU CG C 26.556 . . 591 53 54 LEU N N 125.711 . . 592 54 55 LYS H H 9.909 . . 593 54 55 LYS HA H 4.515 . . 594 54 55 LYS HB2 H 1.684 . . 595 54 55 LYS HB3 H 1.684 . . 596 54 55 LYS HD2 H 1.648 . . 597 54 55 LYS HD3 H 1.648 . . 598 54 55 LYS HE2 H 2.912 . . 599 54 55 LYS HE3 H 2.912 . . 600 54 55 LYS HG2 H 1.353 . . 601 54 55 LYS HG3 H 1.245 . . 602 54 55 LYS C C 175.199 . . 603 54 55 LYS CA C 55.806 . . 604 54 55 LYS CB C 33.999 . . 605 54 55 LYS CD C 28.547 . . 606 54 55 LYS CE C 41.424 . . 607 54 55 LYS CG C 24.163 . . 608 54 55 LYS N N 125.189 . . 609 55 56 ASN H H 7.071 . . 610 55 56 ASN HA H 3.397 . . 611 55 56 ASN HB2 H 2.798 . . 612 55 56 ASN HB3 H 2.798 . . 613 55 56 ASN HD21 H 7.234 . . 614 55 56 ASN HD22 H 6.775 . . 615 55 56 ASN C C 174.495 . . 616 55 56 ASN CA C 51.364 . . 617 55 56 ASN CB C 39.531 . . 618 55 56 ASN N N 113.350 . . 619 55 56 ASN ND2 N 112.603 . . 620 56 57 GLN H H 8.419 . . 621 56 57 GLN HA H 3.624 . . 622 56 57 GLN HB2 H 2.351 . . 623 56 57 GLN HB3 H 1.980 . . 624 56 57 GLN HE21 H 8.790 . . 625 56 57 GLN HE22 H 7.678 . . 626 56 57 GLN HG2 H 2.535 . . 627 56 57 GLN HG3 H 2.460 . . 628 56 57 GLN C C 176.238 . . 629 56 57 GLN CA C 58.643 . . 630 56 57 GLN CB C 29.572 . . 631 56 57 GLN CG C 32.918 . . 632 56 57 GLN N N 117.229 . . 633 56 57 GLN NE2 N 119.777 . . 634 57 58 ASP H H 7.910 . . 635 57 58 ASP HA H 4.287 . . 636 57 58 ASP HB2 H 2.619 . . 637 57 58 ASP HB3 H 2.619 . . 638 57 58 ASP C C 178.940 . . 639 57 58 ASP CA C 57.802 . . 640 57 58 ASP CB C 40.160 . . 641 57 58 ASP N N 118.923 . . 642 58 59 ASP H H 8.237 . . 643 58 59 ASP HA H 4.266 . . 644 58 59 ASP HB2 H 2.815 . . 645 58 59 ASP HB3 H 2.642 . . 646 58 59 ASP C C 178.189 . . 647 58 59 ASP CA C 57.313 . . 648 58 59 ASP CB C 41.867 . . 649 58 59 ASP N N 119.309 . . 650 59 60 LEU HD1 H 0.650 . . 651 59 60 LEU HD2 H 0.650 . . 652 59 60 LEU H H 7.662 . . 653 59 60 LEU HA H 3.911 . . 654 59 60 LEU HB2 H 2.123 . . 655 59 60 LEU HB3 H 1.272 . . 656 59 60 LEU HG H 1.611 . . 657 59 60 LEU C C 177.345 . . 658 59 60 LEU CA C 57.845 . . 659 59 60 LEU CB C 42.397 . . 660 59 60 LEU CD1 C 21.978 . . 661 59 60 LEU CD2 C 21.978 . . 662 59 60 LEU CG C 26.431 . . 663 59 60 LEU N N 120.465 . . 664 60 61 ASP H H 9.169 . . 665 60 61 ASP HA H 4.250 . . 666 60 61 ASP HB2 H 2.847 . . 667 60 61 ASP HB3 H 2.609 . . 668 60 61 ASP C C 179.709 . . 669 60 61 ASP CA C 57.639 . . 670 60 61 ASP CB C 39.564 . . 671 60 61 ASP N N 120.219 . . 672 61 62 LYS H H 7.790 . . 673 61 62 LYS HA H 4.033 . . 674 61 62 LYS HB2 H 1.918 . . 675 61 62 LYS HB3 H 1.918 . . 676 61 62 LYS HE2 H 2.935 . . 677 61 62 LYS HE3 H 2.935 . . 678 61 62 LYS HG2 H 1.665 . . 679 61 62 LYS HG3 H 1.387 . . 680 61 62 LYS CA C 59.546 . . 681 61 62 LYS CB C 32.116 . . 682 61 62 LYS CD C 28.970 . . 683 61 62 LYS CE C 42.139 . . 684 61 62 LYS CG C 25.216 . . 685 61 62 LYS N N 120.697 . . 686 62 63 ALA HB H 0.763 . . 687 62 63 ALA H H 7.417 . . 688 62 63 ALA HA H 3.726 . . 689 62 63 ALA C C 179.035 . . 690 62 63 ALA CA C 55.194 . . 691 62 63 ALA CB C 17.175 . . 692 62 63 ALA N N 122.662 . . 693 63 64 ILE HD1 H 1.710 . . 694 63 64 ILE HG2 H 0.881 . . 695 63 64 ILE H H 8.324 . . 696 63 64 ILE HA H 3.480 . . 697 63 64 ILE HB H 1.810 . . 698 63 64 ILE HG12 H 0.757 . . 699 63 64 ILE HG13 H 0.757 . . 700 63 64 ILE C C 176.801 . . 701 63 64 ILE CA C 65.309 . . 702 63 64 ILE CB C 37.657 . . 703 63 64 ILE CD1 C 13.721 . . 704 63 64 ILE CG1 C 30.623 . . 705 63 64 ILE CG2 C 17.408 . . 706 63 64 ILE N N 118.684 . . 707 64 65 ASP H H 8.034 . . 708 64 65 ASP HA H 4.369 . . 709 64 65 ASP HB2 H 2.718 . . 710 64 65 ASP HB3 H 2.718 . . 711 64 65 ASP C C 178.194 . . 712 64 65 ASP CA C 57.948 . . 713 64 65 ASP CB C 41.314 . . 714 64 65 ASP N N 120.243 . . 715 65 66 ILE HD1 H 0.891 . . 716 65 66 ILE HG2 H 0.928 . . 717 65 66 ILE H H 7.450 . . 718 65 66 ILE HA H 3.499 . . 719 65 66 ILE HB H 2.050 . . 720 65 66 ILE HG12 H 1.860 . . 721 65 66 ILE HG13 H 1.044 . . 722 65 66 ILE C C 179.330 . . 723 65 66 ILE CA C 65.290 . . 724 65 66 ILE CB C 37.329 . . 725 65 66 ILE CD1 C 13.633 . . 726 65 66 ILE CG1 C 28.857 . . 727 65 66 ILE CG2 C 17.239 . . 728 65 66 ILE N N 118.675 . . 729 66 67 LEU HD1 H 0.895 . . 730 66 67 LEU HD2 H 0.654 . . 731 66 67 LEU H H 7.577 . . 732 66 67 LEU HA H 4.135 . . 733 66 67 LEU HB2 H 2.271 . . 734 66 67 LEU HB3 H 1.436 . . 735 66 67 LEU HG H 1.556 . . 736 66 67 LEU C C 179.515 . . 737 66 67 LEU CA C 58.596 . . 738 66 67 LEU CB C 41.957 . . 739 66 67 LEU CD1 C 26.711 . . 740 66 67 LEU CD2 C 24.004 . . 741 66 67 LEU N N 122.816 . . 742 67 68 ASP H H 8.867 . . 743 67 68 ASP HA H 4.340 . . 744 67 68 ASP HB2 H 2.759 . . 745 67 68 ASP HB3 H 2.599 . . 746 67 68 ASP C C 178.687 . . 747 67 68 ASP CA C 56.956 . . 748 67 68 ASP CB C 40.127 . . 749 67 68 ASP N N 119.226 . . 750 68 69 ARG H H 7.823 . . 751 68 69 ARG HA H 4.325 . . 752 68 69 ARG HB2 H 1.934 . . 753 68 69 ARG HB3 H 1.778 . . 754 68 69 ARG HD2 H 3.111 . . 755 68 69 ARG HD3 H 3.111 . . 756 68 69 ARG HG2 H 1.672 . . 757 68 69 ARG HG3 H 1.672 . . 758 68 69 ARG C C 176.778 . . 759 68 69 ARG CA C 56.865 . . 760 68 69 ARG CB C 30.875 . . 761 68 69 ARG CD C 43.501 . . 762 68 69 ARG CG C 27.645 . . 763 68 69 ARG N N 117.884 . . 764 69 70 SER H H 7.667 . . 765 69 70 SER HA H 4.564 . . 766 69 70 SER HB2 H 4.158 . . 767 69 70 SER HB3 H 4.053 . . 768 69 70 SER C C 175.373 . . 769 69 70 SER CA C 57.944 . . 770 69 70 SER CB C 64.114 . . 771 69 70 SER N N 115.923 . . 772 70 71 SER H H 8.754 . . 773 70 71 SER HA H 4.468 . . 774 70 71 SER HB2 H 3.955 . . 775 70 71 SER HB3 H 3.955 . . 776 70 71 SER CA C 59.740 . . 777 70 71 SER CB C 63.451 . . 778 70 71 SER N N 119.819 . . 779 71 72 SER H H 8.312 . . 780 71 72 SER HA H 4.498 . . 781 71 72 SER HB2 H 3.892 . . 782 71 72 SER HB3 H 3.762 . . 783 71 72 SER HG H 4.778 . . 784 71 72 SER C C 174.411 . . 785 71 72 SER CA C 58.684 . . 786 71 72 SER CB C 64.360 . . 787 71 72 SER N N 114.892 . . 788 72 73 MET H H 8.154 . . 789 72 73 MET HA H 4.429 . . 790 72 73 MET HB2 H 2.140 . . 791 72 73 MET HB3 H 2.140 . . 792 72 73 MET HG2 H 2.688 . . 793 72 73 MET HG3 H 2.567 . . 794 72 73 MET C C 175.984 . . 795 72 73 MET CA C 56.511 . . 796 72 73 MET CB C 34.004 . . 797 72 73 MET CG C 31.873 . . 798 72 73 MET N N 122.724 . . 799 73 74 LYS H H 8.778 . . 800 73 74 LYS HA H 4.443 . . 801 73 74 LYS HB2 H 1.941 . . 802 73 74 LYS HB3 H 1.777 . . 803 73 74 LYS HD2 H 1.614 . . 804 73 74 LYS HD3 H 1.453 . . 805 73 74 LYS HE2 H 2.948 . . 806 73 74 LYS HE3 H 2.948 . . 807 73 74 LYS C C 176.338 . . 808 73 74 LYS CA C 55.918 . . 809 73 74 LYS CB C 33.436 . . 810 73 74 LYS CD C 28.533 . . 811 73 74 LYS CE C 42.274 . . 812 73 74 LYS CG C 24.811 . . 813 73 74 LYS N N 121.639 . . 814 74 75 SER H H 7.808 . . 815 74 75 SER HA H 4.761 . . 816 74 75 SER HB2 H 3.692 . . 817 74 75 SER HB3 H 3.461 . . 818 74 75 SER C C 173.054 . . 819 74 75 SER CA C 57.013 . . 820 74 75 SER CB C 64.916 . . 821 74 75 SER N N 112.946 . . 822 75 76 LEU HD1 H 0.619 . . 823 75 76 LEU HD2 H 0.619 . . 824 75 76 LEU H H 8.591 . . 825 75 76 LEU HA H 4.532 . . 826 75 76 LEU HB2 H 1.551 . . 827 75 76 LEU HB3 H 1.426 . . 828 75 76 LEU C C 174.998 . . 829 75 76 LEU CA C 53.930 . . 830 75 76 LEU CB C 44.163 . . 831 75 76 LEU CD1 C 25.268 . . 832 75 76 LEU CD2 C 25.268 . . 833 75 76 LEU CG C 26.997 . . 834 75 76 LEU N N 122.368 . . 835 76 77 ARG H H 8.789 . . 836 76 77 ARG HA H 4.844 . . 837 76 77 ARG HB2 H 1.964 . . 838 76 77 ARG HB3 H 1.776 . . 839 76 77 ARG HD2 H 3.138 . . 840 76 77 ARG HD3 H 3.138 . . 841 76 77 ARG HG2 H 1.602 . . 842 76 77 ARG HG3 H 1.295 . . 843 76 77 ARG C C 174.807 . . 844 76 77 ARG CA C 56.222 . . 845 76 77 ARG CB C 30.907 . . 846 76 77 ARG CD C 43.656 . . 847 76 77 ARG CG C 27.425 . . 848 76 77 ARG N N 128.150 . . 849 77 78 ILE HD1 H 0.610 . . 850 77 78 ILE HG2 H 0.878 . . 851 77 78 ILE H H 8.544 . . 852 77 78 ILE HA H 4.796 . . 853 77 78 ILE HB H 1.495 . . 854 77 78 ILE HG12 H 1.203 . . 855 77 78 ILE HG13 H 1.203 . . 856 77 78 ILE C C 174.304 . . 857 77 78 ILE CA C 59.241 . . 858 77 78 ILE CB C 39.737 . . 859 77 78 ILE CD1 C 12.368 . . 860 77 78 ILE CG1 C 27.412 . . 861 77 78 ILE CG2 C 18.158 . . 862 77 78 ILE N N 126.488 . . 863 78 79 LEU HD1 H 0.869 . . 864 78 79 LEU HD2 H 0.748 . . 865 78 79 LEU H H 9.173 . . 866 78 79 LEU HA H 4.724 . . 867 78 79 LEU HB2 H 1.759 . . 868 78 79 LEU HB3 H 1.452 . . 869 78 79 LEU HG H 1.424 . . 870 78 79 LEU C C 175.368 . . 871 78 79 LEU CA C 54.115 . . 872 78 79 LEU CB C 43.797 . . 873 78 79 LEU CD1 C 24.019 . . 874 78 79 LEU CD2 C 25.563 . . 875 78 79 LEU CG C 27.846 . . 876 78 79 LEU N N 130.567 . . 877 79 80 LEU HD1 H 1.612 . . 878 79 80 LEU HD2 H 0.747 . . 879 79 80 LEU H H 8.752 . . 880 79 80 LEU HA H 5.436 . . 881 79 80 LEU HB2 H 1.671 . . 882 79 80 LEU HB3 H 0.924 . . 883 79 80 LEU HG H -0.038 . . 884 79 80 LEU C C 176.591 . . 885 79 80 LEU CA C 52.539 . . 886 79 80 LEU CB C 42.343 . . 887 79 80 LEU CG C 26.198 . . 888 79 80 LEU N N 125.070 . . 889 80 81 LEU HD1 H 0.805 . . 890 80 81 LEU HD2 H 0.382 . . 891 80 81 LEU H H 8.443 . . 892 80 81 LEU HA H 4.935 . . 893 80 81 LEU HB2 H 1.547 . . 894 80 81 LEU HB3 H 1.547 . . 895 80 81 LEU HG H 1.327 . . 896 80 81 LEU C C 175.914 . . 897 80 81 LEU CA C 52.845 . . 898 80 81 LEU CB C 46.081 . . 899 80 81 LEU CD1 C 23.574 . . 900 80 81 LEU CD2 C 23.574 . . 901 80 81 LEU CG C 27.040 . . 902 80 81 LEU N N 123.803 . . 903 81 82 SER H H 8.628 . . 904 81 82 SER HA H 4.356 . . 905 81 82 SER HB2 H 3.838 . . 906 81 82 SER HB3 H 3.838 . . 907 81 82 SER C C 174.940 . . 908 81 82 SER CA C 58.814 . . 909 81 82 SER CB C 63.754 . . 910 81 82 SER N N 115.977 . . 911 82 83 GLN H H 8.717 . . 912 82 83 GLN HA H 4.207 . . 913 82 83 GLN HB2 H 1.946 . . 914 82 83 GLN HB3 H 1.946 . . 915 82 83 GLN HE21 H 7.462 . . 916 82 83 GLN HE22 H 6.723 . . 917 82 83 GLN HG2 H 2.293 . . 918 82 83 GLN HG3 H 2.293 . . 919 82 83 GLN C C 176.249 . . 920 82 83 GLN CA C 56.542 . . 921 82 83 GLN CB C 29.155 . . 922 82 83 GLN CG C 33.901 . . 923 82 83 GLN N N 123.263 . . 924 82 83 GLN NE2 N 111.559 . . 925 83 84 ASP H H 8.479 . . 926 83 84 ASP HA H 4.518 . . 927 83 84 ASP HB2 H 2.710 . . 928 83 84 ASP HB3 H 2.585 . . 929 83 84 ASP C C 176.663 . . 930 83 84 ASP CA C 54.268 . . 931 83 84 ASP CB C 40.872 . . 932 83 84 ASP N N 121.790 . . 933 84 85 ARG H H 8.282 . . 934 84 85 ARG HA H 4.241 . . 935 84 85 ARG HB2 H 1.843 . . 936 84 85 ARG HB3 H 1.718 . . 937 84 85 ARG HD2 H 3.138 . . 938 84 85 ARG HD3 H 3.138 . . 939 84 85 ARG HG2 H 1.568 . . 940 84 85 ARG HG3 H 1.568 . . 941 84 85 ARG C C 176.258 . . 942 84 85 ARG CA C 56.305 . . 943 84 85 ARG CB C 30.274 . . 944 84 85 ARG CD C 43.172 . . 945 84 85 ARG CG C 26.372 . . 946 84 85 ARG N N 122.085 . . 947 85 86 ASN H H 8.460 . . 948 85 86 ASN HA H 4.644 . . 949 85 86 ASN HB2 H 2.750 . . 950 85 86 ASN HB3 H 2.750 . . 951 85 86 ASN HD21 H 7.705 . . 952 85 86 ASN HD22 H 6.915 . . 953 85 86 ASN CA C 53.604 . . 954 85 86 ASN CB C 38.667 . . 955 85 86 ASN N N 118.735 . . 956 85 86 ASN ND2 N 113.519 . . stop_ save_