data_15332 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution sturcture of human MEKK3 PB1 domain cis isomer ; _BMRB_accession_number 15332 _BMRB_flat_file_name bmr15332.str _Entry_type original _Submission_date 2007-06-27 _Accession_date 2007-06-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Mitogen Activated Protein Kinase Kinase Kinase 3 PB1 domain (Residues 42-126) cis isomer' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Qi Hu . . 2 Jiahai Zhang . . 3 Jihui Wu . . 4 Yunyu Shi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 521 "13C chemical shifts" 348 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-09-11 update BMRB 'complete entry citation' 2007-10-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _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 Qi Hu . . 2 Weiqun Shen . . 3 Hongda Huang . . 4 Jiangxin Liu . . 5 Jiahai Zhang . . 6 Xiaojuan Huang . . 7 Jihui Wu . . 8 Yunyu Shi . . 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 'MEKK3 PB1-cis' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MEKK3 PB1-cis' $MEKK3_PB1-cis 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_MEKK3_PB1-cis _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MEKK3_PB1-cis _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 0 MET 2 1 GLN 3 2 SER 4 3 ASP 5 4 VAL 6 5 ARG 7 6 ILE 8 7 LYS 9 8 PHE 10 9 GLU 11 10 HIS 12 11 ASN 13 12 GLY 14 13 GLU 15 14 ARG 16 15 ARG 17 16 ILE 18 17 ILE 19 18 ALA 20 19 PHE 21 20 SER 22 21 ARG 23 22 PRO 24 23 VAL 25 24 LYS 26 25 TYR 27 26 GLU 28 27 ASP 29 28 VAL 30 29 GLU 31 30 HIS 32 31 LYS 33 32 VAL 34 33 THR 35 34 THR 36 35 VAL 37 36 PHE 38 37 GLY 39 38 GLN 40 39 PRO 41 40 LEU 42 41 ASP 43 42 LEU 44 43 HIS 45 44 TYR 46 45 MET 47 46 ASN 48 47 ASN 49 48 GLU 50 49 LEU 51 50 SER 52 51 ILE 53 52 LEU 54 53 LEU 55 54 LYS 56 55 ASN 57 56 GLN 58 57 ASP 59 58 ASP 60 59 LEU 61 60 ASP 62 61 LYS 63 62 ALA 64 63 ILE 65 64 ASP 66 65 ILE 67 66 LEU 68 67 ASP 69 68 ARG 70 69 SER 71 70 SER 72 71 SER 73 72 MET 74 73 LYS 75 74 SER 76 75 LEU 77 76 ARG 78 77 ILE 79 78 LEU 80 79 LEU 81 80 LEU 82 81 SER 83 82 GLN 84 83 ASP 85 84 ARG 86 85 ASN 87 86 LEU 88 87 GLU 89 88 HIS 90 89 HIS 91 90 HIS 92 91 HIS 93 92 HIS 94 93 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 15355 Mitogen-activated_protein_kinase_kinase_kinase_3 100.00 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 $MEKK3_PB1-cis Human 9606 Eukaryota Metazoa Homo sapiens 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 $MEKK3_PB1-cis 'recombinant technology' . Escherichia coli BL21(DE3) pET22b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _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 $MEKK3_PB1-cis 0.5 mM '[U-100% 13C; U-100% 15N]' 'phosphate buffer' 50 mM . EDTA 1 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _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 $MEKK3_PB1-cis 0.8 mM '[U-100% 15N]' 'phosphate buffer' 50 mM . EDTA 1 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' processing 'structure solution' 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_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '0.5mM 15N,13C-labeled MEKK3 PB1 50mM phosphate buffer (pH 6.0), 1mM EDTA,10%(v/v) D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . 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 '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' 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 'MEKK3 PB1-cis' _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 0.003 . 2 1 2 GLN HB2 H 2.124 . . 3 1 2 GLN HB3 H 2.124 . . 4 1 2 GLN HE21 H 7.607 . . 5 1 2 GLN HE22 H 6.851 . . 6 1 2 GLN HG2 H 2.384 . . 7 1 2 GLN HG3 H 2.384 . . 8 1 2 GLN C C 175.846 . . 9 1 2 GLN CA C 56.122 0.024 . 10 1 2 GLN CB C 29.940 0.014 . 11 1 2 GLN CG C 33.924 . . 12 1 2 GLN NE2 N 112.539 . . 13 2 3 SER H H 8.455 0.002 . 14 2 3 SER HA H 4.389 0.003 . 15 2 3 SER HB2 H 3.928 0.009 . 16 2 3 SER HB3 H 3.928 0.009 . 17 2 3 SER HG H 4.778 0.003 . 18 2 3 SER C C 173.989 . . 19 2 3 SER CA C 58.481 0.158 . 20 2 3 SER CB C 64.047 0.075 . 21 2 3 SER N N 116.858 0.035 . 22 3 4 ASP H H 8.155 0.003 . 23 3 4 ASP HA H 4.714 0.010 . 24 3 4 ASP HB2 H 2.366 0.007 . 25 3 4 ASP HB3 H 2.366 0.007 . 26 3 4 ASP C C 176.146 . . 27 3 4 ASP CA C 54.457 0.036 . 28 3 4 ASP CB C 41.361 0.038 . 29 3 4 ASP N N 121.375 0.041 . 30 4 5 VAL H H 8.855 0.003 . 31 4 5 VAL HA H 3.941 0.005 . 32 4 5 VAL HB H 1.933 0.007 . 33 4 5 VAL HG1 H 0.907 0.007 . 34 4 5 VAL HG2 H 0.703 . . 35 4 5 VAL C C 175.174 0.007 . 36 4 5 VAL CA C 62.380 0.021 . 37 4 5 VAL CB C 33.454 0.086 . 38 4 5 VAL CG1 C 21.299 . . 39 4 5 VAL CG2 C 19.950 . . 40 4 5 VAL N N 122.300 0.035 . 41 5 6 ARG H H 8.827 0.004 . 42 5 6 ARG HA H 4.493 0.009 . 43 5 6 ARG HB2 H 1.777 0.010 . 44 5 6 ARG HB3 H 1.437 . . 45 5 6 ARG HD2 H 3.163 0.001 . 46 5 6 ARG HD3 H 3.163 0.001 . 47 5 6 ARG HG2 H 1.602 0.006 . 48 5 6 ARG HG3 H 1.333 0.002 . 49 5 6 ARG C C 174.366 . . 50 5 6 ARG CA C 56.124 0.055 . 51 5 6 ARG CB C 30.753 0.073 . 52 5 6 ARG CD C 43.559 . . 53 5 6 ARG N N 128.646 0.060 . 54 6 7 ILE H H 8.782 0.005 . 55 6 7 ILE HA H 4.384 0.002 . 56 6 7 ILE HB H 1.696 0.001 . 57 6 7 ILE HG12 H 0.321 0.011 . 58 6 7 ILE HG13 H 0.321 0.011 . 59 6 7 ILE HG2 H -0.208 0.005 . 60 6 7 ILE C C 173.633 . . 61 6 7 ILE CA C 60.791 0.084 . 62 6 7 ILE CB C 39.063 0.073 . 63 6 7 ILE CG1 C 12.380 . . 64 6 7 ILE CG2 C 15.911 . . 65 6 7 ILE N N 124.288 0.036 . 66 7 8 LYS H H 8.842 0.003 . 67 7 8 LYS HA H 4.572 0.010 . 68 7 8 LYS HB2 H 1.671 . . 69 7 8 LYS HB3 H 1.671 . . 70 7 8 LYS HD2 H 1.557 . . 71 7 8 LYS HD3 H 1.557 . . 72 7 8 LYS HE2 H 2.793 0.002 . 73 7 8 LYS HE3 H 2.793 0.002 . 74 7 8 LYS HG2 H 1.224 0.009 . 75 7 8 LYS HG3 H 1.075 0.013 . 76 7 8 LYS C C 174.318 . . 77 7 8 LYS CA C 54.596 0.016 . 78 7 8 LYS CB C 33.249 0.100 . 79 7 8 LYS CD C 29.945 . . 80 7 8 LYS CE C 41.490 . . 81 7 8 LYS CG C 24.720 . . 82 7 8 LYS N N 128.387 0.046 . 83 8 9 PHE H H 9.008 . . 84 8 9 PHE HA H 5.309 . . 85 8 9 PHE HB2 H 3.062 . . 86 8 9 PHE HB3 H 2.550 . . 87 8 9 PHE HD1 H 7.139 . . 88 8 9 PHE HD2 H 7.139 . . 89 8 9 PHE HE1 H 6.838 . . 90 8 9 PHE HE2 H 6.838 . . 91 8 9 PHE C C 176.281 . . 92 8 9 PHE CA C 57.695 0.057 . 93 8 9 PHE CB C 42.106 0.031 . 94 8 9 PHE N N 126.001 . . 95 9 10 GLU H H 8.627 . . 96 9 10 GLU HA H 5.392 0.001 . 97 9 10 GLU HB2 H 1.914 0.006 . 98 9 10 GLU HB3 H 1.914 0.006 . 99 9 10 GLU HG2 H 2.058 0.007 . 100 9 10 GLU HG3 H 2.058 0.007 . 101 9 10 GLU C C 174.747 . . 102 9 10 GLU CA C 54.451 . . 103 9 10 GLU CB C 32.355 0.014 . 104 9 10 GLU CG C 36.291 . . 105 9 10 GLU N N 120.596 . . 106 10 11 HIS H H 8.821 0.005 . 107 10 11 HIS HA H 4.924 0.018 . 108 10 11 HIS HB2 H 2.882 0.006 . 109 10 11 HIS HB3 H 2.363 0.004 . 110 10 11 HIS HD1 H 9.046 . . 111 10 11 HIS HD2 H 7.013 0.001 . 112 10 11 HIS C C 174.562 . . 113 10 11 HIS CA C 55.124 0.068 . 114 10 11 HIS CB C 32.671 0.090 . 115 10 11 HIS N N 122.451 0.026 . 116 11 12 ASN H H 9.334 0.004 . 117 11 12 ASN HA H 4.144 0.006 . 118 11 12 ASN HB2 H 2.842 0.005 . 119 11 12 ASN HB3 H 2.220 0.006 . 120 11 12 ASN HD21 H 6.629 0.001 . 121 11 12 ASN HD22 H 7.345 0.001 . 122 11 12 ASN C C 175.110 . . 123 11 12 ASN CA C 53.860 0.030 . 124 11 12 ASN CB C 36.843 0.103 . 125 11 12 ASN N N 128.002 0.048 . 126 11 12 ASN ND2 N 111.932 0.014 . 127 12 13 GLY H H 8.703 0.005 . 128 12 13 GLY HA2 H 4.108 . . 129 12 13 GLY HA3 H 3.616 0.003 . 130 12 13 GLY CA C 45.537 0.028 . 131 12 13 GLY N N 105.462 0.024 . 132 13 14 GLU H H 8.021 0.004 . 133 13 14 GLU HA H 4.582 0.006 . 134 13 14 GLU HB2 H 2.241 0.009 . 135 13 14 GLU HB3 H 2.241 0.009 . 136 13 14 GLU HG2 H 2.372 0.005 . 137 13 14 GLU HG3 H 2.372 0.005 . 138 13 14 GLU C C 175.766 . . 139 13 14 GLU CA C 55.346 0.024 . 140 13 14 GLU CB C 31.504 0.099 . 141 13 14 GLU CG C 36.203 . . 142 13 14 GLU N N 121.741 0.032 . 143 14 15 ARG H H 8.763 0.004 . 144 14 15 ARG HA H 5.728 0.002 . 145 14 15 ARG HB2 H 1.759 0.007 . 146 14 15 ARG HB3 H 1.759 0.007 . 147 14 15 ARG HD2 H 3.095 0.009 . 148 14 15 ARG HD3 H 3.095 0.009 . 149 14 15 ARG HG2 H 1.607 0.011 . 150 14 15 ARG HG3 H 1.607 0.011 . 151 14 15 ARG C C 176.493 . . 152 14 15 ARG CA C 54.714 0.154 . 153 14 15 ARG CB C 32.919 0.061 . 154 14 15 ARG CD C 43.587 . . 155 14 15 ARG CG C 26.987 . . 156 14 15 ARG N N 123.531 0.057 . 157 15 16 ARG H H 9.069 0.004 . 158 15 16 ARG HA H 4.753 0.001 . 159 15 16 ARG HB2 H 1.852 0.008 . 160 15 16 ARG HB3 H 1.852 0.008 . 161 15 16 ARG HD2 H 3.206 0.003 . 162 15 16 ARG HD3 H 2.913 0.003 . 163 15 16 ARG HE H 7.236 0.001 . 164 15 16 ARG HG2 H 1.541 . . 165 15 16 ARG HG3 H 1.444 0.009 . 166 15 16 ARG C C 174.285 . . 167 15 16 ARG CA C 54.523 0.089 . 168 15 16 ARG CB C 33.906 0.087 . 169 15 16 ARG CD C 42.727 . . 170 15 16 ARG N N 122.707 0.025 . 171 15 16 ARG NE N 111.531 0.026 . 172 16 17 ILE H H 8.851 0.003 . 173 16 17 ILE HA H 5.279 0.002 . 174 16 17 ILE HB H 1.738 0.002 . 175 16 17 ILE HD1 H 0.828 0.003 . 176 16 17 ILE HG12 H 1.589 0.003 . 177 16 17 ILE HG13 H 0.836 0.005 . 178 16 17 ILE HG2 H 0.685 0.000 . 179 16 17 ILE C C 176.261 . . 180 16 17 ILE CA C 60.501 0.033 . 181 16 17 ILE CB C 38.298 0.017 . 182 16 17 ILE CD1 C 13.755 . . 183 16 17 ILE CG1 C 27.895 . . 184 16 17 ILE CG2 C 17.527 . . 185 16 17 ILE N N 125.111 0.077 . 186 17 18 ILE H H 9.369 . . 187 17 18 ILE HA H 4.239 0.003 . 188 17 18 ILE HB H 1.900 0.004 . 189 17 18 ILE HD1 H 0.812 0.004 . 190 17 18 ILE HG12 H 1.647 0.002 . 191 17 18 ILE HG13 H 1.174 0.006 . 192 17 18 ILE HG2 H 0.462 0.002 . 193 17 18 ILE C C 173.390 . . 194 17 18 ILE CA C 60.612 0.050 . 195 17 18 ILE CB C 41.478 0.051 . 196 17 18 ILE CD1 C 13.307 . . 197 17 18 ILE CG1 C 26.958 . . 198 17 18 ILE CG2 C 17.966 . . 199 17 18 ILE N N 130.177 . . 200 18 19 ALA H H 8.390 0.004 . 201 18 19 ALA HA H 5.220 0.004 . 202 18 19 ALA HB H 1.198 0.002 . 203 18 19 ALA C C 176.930 . . 204 18 19 ALA CA C 50.620 0.257 . 205 18 19 ALA CB C 20.752 0.075 . 206 18 19 ALA N N 129.152 0.048 . 207 19 20 PHE H H 9.195 0.001 . 208 19 20 PHE HA H 4.580 0.005 . 209 19 20 PHE HB2 H 3.237 0.001 . 210 19 20 PHE HB3 H 2.655 0.004 . 211 19 20 PHE HD1 H 7.397 0.003 . 212 19 20 PHE HD2 H 7.397 0.003 . 213 19 20 PHE HE1 H 7.186 0.011 . 214 19 20 PHE HE2 H 7.186 0.011 . 215 19 20 PHE C C 174.911 . . 216 19 20 PHE CA C 56.833 . . 217 19 20 PHE CB C 42.914 0.210 . 218 19 20 PHE N N 120.658 0.022 . 219 20 21 SER H H 8.457 0.006 . 220 20 21 SER HA H 4.545 0.004 . 221 20 21 SER HB2 H 3.857 0.001 . 222 20 21 SER HB3 H 3.788 0.008 . 223 20 21 SER C C 173.927 . . 224 20 21 SER CA C 57.947 0.022 . 225 20 21 SER CB C 63.675 0.216 . 226 20 21 SER N N 118.510 0.050 . 227 21 22 ARG H H 8.560 0.002 . 228 21 22 ARG HA H 4.389 0.003 . 229 21 22 ARG HB2 H 1.704 0.001 . 230 21 22 ARG HB3 H 1.704 0.001 . 231 21 22 ARG HD2 H 3.211 0.005 . 232 21 22 ARG HD3 H 2.912 0.001 . 233 21 22 ARG HE H 6.873 0.002 . 234 21 22 ARG HG2 H 1.486 . . 235 21 22 ARG HG3 H 1.486 . . 236 21 22 ARG CA C 54.649 0.073 . 237 21 22 ARG N N 121.047 0.021 . 238 21 22 ARG NE N 111.659 0.013 . 239 22 23 PRO HA H 4.454 0.013 . 240 22 23 PRO HB2 H 2.292 0.003 . 241 22 23 PRO HB3 H 1.992 . . 242 22 23 PRO HD2 H 3.583 . . 243 22 23 PRO HD3 H 3.457 . . 244 22 23 PRO HG2 H 1.904 . . 245 22 23 PRO HG3 H 1.904 . . 246 22 23 PRO C C 175.275 . . 247 22 23 PRO CA C 61.972 0.056 . 248 22 23 PRO CB C 33.732 0.017 . 249 22 23 PRO CD C 50.679 . . 250 22 23 PRO CG C 24.888 . . 251 23 24 VAL H H 8.937 0.002 . 252 23 24 VAL HA H 3.944 0.003 . 253 23 24 VAL HB H 1.785 0.000 . 254 23 24 VAL HG1 H 0.801 0.005 . 255 23 24 VAL HG2 H 0.460 0.008 . 256 23 24 VAL C C 176.272 . . 257 23 24 VAL CA C 62.802 0.119 . 258 23 24 VAL CB C 31.051 0.123 . 259 23 24 VAL CG1 C 22.296 . . 260 23 24 VAL CG2 C 22.296 . . 261 23 24 VAL N N 125.760 0.015 . 262 24 25 LYS H H 9.162 0.003 . 263 24 25 LYS HA H 4.958 0.003 . 264 24 25 LYS HB2 H 1.886 0.002 . 265 24 25 LYS HB3 H 1.886 0.002 . 266 24 25 LYS HD2 H 1.584 0.000 . 267 24 25 LYS HD3 H 1.584 0.000 . 268 24 25 LYS HE2 H 2.952 0.002 . 269 24 25 LYS HE3 H 2.952 0.002 . 270 24 25 LYS HG2 H 1.641 0.000 . 271 24 25 LYS HG3 H 1.442 0.003 . 272 24 25 LYS C C 177.886 . . 273 24 25 LYS CA C 54.081 0.041 . 274 24 25 LYS CB C 32.646 0.063 . 275 24 25 LYS CD C 28.583 . . 276 24 25 LYS CE C 41.955 . . 277 24 25 LYS CG C 24.574 . . 278 24 25 LYS N N 129.227 0.032 . 279 25 26 TYR H H 9.880 0.000 . 280 25 26 TYR HA H 3.496 0.004 . 281 25 26 TYR HB2 H 2.803 . . 282 25 26 TYR HB3 H 2.511 0.003 . 283 25 26 TYR HD1 H 6.625 0.003 . 284 25 26 TYR HD2 H 6.625 0.003 . 285 25 26 TYR HE1 H 6.449 0.001 . 286 25 26 TYR HE2 H 6.449 0.001 . 287 25 26 TYR C C 176.308 . . 288 25 26 TYR CA C 63.062 0.106 . 289 25 26 TYR CB C 38.469 0.012 . 290 25 26 TYR N N 127.926 0.035 . 291 26 27 GLU H H 9.761 0.005 . 292 26 27 GLU HA H 3.977 0.005 . 293 26 27 GLU HB2 H 1.951 0.010 . 294 26 27 GLU HB3 H 1.951 0.010 . 295 26 27 GLU HG2 H 2.358 0.002 . 296 26 27 GLU HG3 H 2.358 0.002 . 297 26 27 GLU C C 178.783 . . 298 26 27 GLU CA C 59.767 0.020 . 299 26 27 GLU CB C 28.843 0.032 . 300 26 27 GLU CG C 36.427 . . 301 26 27 GLU N N 116.255 0.016 . 302 27 28 ASP H H 7.096 0.000 . 303 27 28 ASP HA H 4.580 0.003 . 304 27 28 ASP HB2 H 3.060 0.008 . 305 27 28 ASP HB3 H 2.912 0.009 . 306 27 28 ASP CA C 57.123 0.100 . 307 27 28 ASP CB C 40.280 0.042 . 308 27 28 ASP N N 119.499 0.010 . 309 28 29 VAL H H 7.337 0.001 . 310 28 29 VAL HA H 3.516 0.001 . 311 28 29 VAL HB H 1.756 0.010 . 312 28 29 VAL HG1 H 0.624 0.012 . 313 28 29 VAL HG2 H -0.016 0.001 . 314 28 29 VAL C C 177.365 . . 315 28 29 VAL CA C 66.458 0.223 . 316 28 29 VAL CB C 30.982 . . 317 28 29 VAL CG1 C 21.800 . . 318 28 29 VAL CG2 C 21.800 . . 319 28 29 VAL N N 122.680 0.024 . 320 29 30 GLU H H 8.417 . . 321 29 30 GLU HA H 3.562 . . 322 29 30 GLU HB2 H 1.827 . . 323 29 30 GLU HB3 H 1.578 . . 324 29 30 GLU HG2 H 2.110 0.007 . 325 29 30 GLU HG3 H 1.938 0.005 . 326 29 30 GLU C C 178.799 . . 327 29 30 GLU CA C 60.323 . . 328 29 30 GLU CB C 29.749 0.023 . 329 29 30 GLU CG C 36.081 . . 330 29 30 GLU N N 118.620 . . 331 30 31 HIS H H 8.162 0.002 . 332 30 31 HIS HA H 4.377 . . 333 30 31 HIS HB2 H 3.399 . . 334 30 31 HIS HB3 H 3.293 . . 335 30 31 HIS HD2 H 7.146 . . 336 30 31 HIS C C 178.085 . . 337 30 31 HIS CA C 59.186 0.099 . 338 30 31 HIS CB C 29.223 0.079 . 339 30 31 HIS N N 116.907 0.070 . 340 31 32 LYS H H 7.974 0.003 . 341 31 32 LYS HA H 4.028 . . 342 31 32 LYS HB2 H 2.260 . . 343 31 32 LYS HB3 H 2.042 . . 344 31 32 LYS HD2 H 1.660 . . 345 31 32 LYS HD3 H 1.660 . . 346 31 32 LYS HE2 H 2.906 . . 347 31 32 LYS HE3 H 2.677 . . 348 31 32 LYS HG2 H 1.485 0.011 . 349 31 32 LYS HG3 H 1.485 0.011 . 350 31 32 LYS C C 178.133 . . 351 31 32 LYS CA C 57.959 0.046 . 352 31 32 LYS CB C 30.994 0.013 . 353 31 32 LYS CE C 41.605 . . 354 31 32 LYS N N 120.472 0.033 . 355 32 33 VAL H H 8.281 0.001 . 356 32 33 VAL HA H 3.329 . . 357 32 33 VAL HB H 2.196 . . 358 32 33 VAL HG1 H 0.766 0.002 . 359 32 33 VAL HG2 H 0.588 0.011 . 360 32 33 VAL C C 178.372 . . 361 32 33 VAL CA C 67.452 0.094 . 362 32 33 VAL CB C 31.225 0.079 . 363 32 33 VAL CG1 C 22.521 . . 364 32 33 VAL CG2 C 24.489 . . 365 32 33 VAL N N 118.551 0.017 . 366 33 34 THR H H 8.385 0.002 . 367 33 34 THR HA H 4.055 . . 368 33 34 THR HB H 4.157 . . 369 33 34 THR HG2 H 1.087 . . 370 33 34 THR C C 176.373 . . 371 33 34 THR CA C 65.828 . . 372 33 34 THR CB C 68.610 0.086 . 373 33 34 THR CG2 C 21.899 . . 374 33 34 THR N N 115.879 0.014 . 375 34 35 THR H H 7.665 0.002 . 376 34 35 THR HA H 3.869 0.010 . 377 34 35 THR HB H 4.054 0.001 . 378 34 35 THR HG2 H 1.046 . . 379 34 35 THR C C 175.560 . . 380 34 35 THR CA C 65.226 0.123 . 381 34 35 THR CB C 69.178 0.159 . 382 34 35 THR CG2 C 21.664 . . 383 34 35 THR N N 113.041 0.058 . 384 35 36 VAL H H 7.913 0.003 . 385 35 36 VAL HA H 3.579 . . 386 35 36 VAL HB H 1.314 . . 387 35 36 VAL HG1 H 0.659 . . 388 35 36 VAL HG2 H -0.263 . . 389 35 36 VAL C C 176.176 . . 390 35 36 VAL CA C 65.272 . . 391 35 36 VAL CB C 32.794 . . 392 35 36 VAL CG1 C 22.570 . . 393 35 36 VAL CG2 C 20.276 . . 394 35 36 VAL N N 120.035 0.029 . 395 36 37 PHE H H 8.364 0.000 . 396 36 37 PHE HA H 4.504 . . 397 36 37 PHE HB2 H 2.417 . . 398 36 37 PHE HB3 H 2.417 . . 399 36 37 PHE HD1 H 7.016 . . 400 36 37 PHE HD2 H 7.016 . . 401 36 37 PHE C C 175.466 . . 402 36 37 PHE CA C 58.730 . . 403 36 37 PHE CB C 40.731 . . 404 36 37 PHE N N 116.309 0.026 . 405 37 38 GLY H H 7.809 0.003 . 406 37 38 GLY HA2 H 4.417 0.006 . 407 37 38 GLY HA3 H 3.778 0.004 . 408 37 38 GLY C C 170.881 . . 409 37 38 GLY CA C 44.251 0.078 . 410 37 38 GLY N N 108.554 0.032 . 411 38 39 GLN H H 7.952 0.001 . 412 38 39 GLN HA H 4.697 . . 413 38 39 GLN HB2 H 1.956 . . 414 38 39 GLN HB3 H 1.956 . . 415 38 39 GLN HE21 H 7.554 . . 416 38 39 GLN HE22 H 6.938 . . 417 38 39 GLN HG2 H 2.247 . . 418 38 39 GLN HG3 H 2.247 . . 419 38 39 GLN CA C 52.767 . . 420 38 39 GLN CB C 29.981 . . 421 38 39 GLN N N 112.790 0.035 . 422 38 39 GLN NE2 N 112.074 0.037 . 423 39 40 PRO HA H 4.790 0.002 . 424 39 40 PRO HB2 H 2.200 . . 425 39 40 PRO HB3 H 1.960 . . 426 39 40 PRO HD2 H 3.615 . . 427 39 40 PRO HD3 H 3.615 . . 428 39 40 PRO HG2 H 1.770 . . 429 39 40 PRO HG3 H 1.770 . . 430 39 40 PRO C C 176.056 . . 431 39 40 PRO CA C 62.116 . . 432 39 40 PRO CB C 32.718 . . 433 39 40 PRO CD C 50.093 . . 434 39 40 PRO CG C 24.342 . . 435 40 41 LEU H H 8.596 0.002 . 436 40 41 LEU HA H 4.720 . . 437 40 41 LEU HB2 H 1.396 . . 438 40 41 LEU HB3 H 1.396 . . 439 40 41 LEU HD1 H 0.519 . . 440 40 41 LEU HD2 H 0.231 . . 441 40 41 LEU HG H 0.994 . . 442 40 41 LEU C C 175.083 . . 443 40 41 LEU CA C 53.633 . . 444 40 41 LEU CB C 46.218 . . 445 40 41 LEU CD1 C 26.024 . . 446 40 41 LEU CD2 C 26.024 . . 447 40 41 LEU CG C 26.520 . . 448 40 41 LEU N N 125.589 0.082 . 449 41 42 ASP H H 9.034 . . 450 41 42 ASP HA H 4.866 . . 451 41 42 ASP HB2 H 2.599 . . 452 41 42 ASP HB3 H 2.292 . . 453 41 42 ASP C C 175.162 . . 454 41 42 ASP CA C 53.998 0.036 . 455 41 42 ASP CB C 41.721 0.055 . 456 41 42 ASP N N 121.286 . . 457 42 43 LEU H H 9.053 . . 458 42 43 LEU HA H 4.508 . . 459 42 43 LEU HB2 H 2.207 . . 460 42 43 LEU HB3 H 2.207 . . 461 42 43 LEU HD1 H 0.838 . . 462 42 43 LEU HD2 H 0.838 . . 463 42 43 LEU HG H 1.850 . . 464 42 43 LEU C C 174.730 . . 465 42 43 LEU CA C 55.014 0.101 . 466 42 43 LEU CB C 42.763 0.108 . 467 42 43 LEU CD1 C 25.488 . . 468 42 43 LEU CD2 C 25.488 . . 469 42 43 LEU CG C 28.272 . . 470 42 43 LEU N N 123.362 . . 471 43 44 HIS H H 8.736 0.004 . 472 43 44 HIS HA H 5.076 0.004 . 473 43 44 HIS HB2 H 3.204 0.013 . 474 43 44 HIS HB3 H 2.793 0.006 . 475 43 44 HIS HD2 H 6.754 . . 476 43 44 HIS C C 174.654 . . 477 43 44 HIS CA C 55.087 0.091 . 478 43 44 HIS CB C 31.680 0.012 . 479 43 44 HIS N N 122.900 0.020 . 480 44 45 TYR H H 9.274 0.004 . 481 44 45 TYR HA H 5.129 . . 482 44 45 TYR HB2 H 2.914 . . 483 44 45 TYR HB3 H 2.914 . . 484 44 45 TYR HD1 H 6.962 . . 485 44 45 TYR HD2 H 6.962 . . 486 44 45 TYR HE1 H 6.733 . . 487 44 45 TYR HE2 H 6.733 . . 488 44 45 TYR C C 173.736 . . 489 44 45 TYR CA C 56.476 . . 490 44 45 TYR CB C 39.785 . . 491 44 45 TYR N N 125.447 0.099 . 492 45 46 MET H H 8.082 . . 493 45 46 MET HA H 4.946 0.014 . 494 45 46 MET HB2 H 1.833 0.009 . 495 45 46 MET HB3 H 1.683 0.005 . 496 45 46 MET HG2 H 2.363 0.006 . 497 45 46 MET HG3 H 2.363 0.006 . 498 45 46 MET C C 174.761 . . 499 45 46 MET CA C 53.248 0.087 . 500 45 46 MET CB C 33.132 0.079 . 501 45 46 MET CG C 31.442 . . 502 45 46 MET N N 124.845 . . 503 46 47 ASN H H 8.327 0.004 . 504 46 47 ASN HA H 4.560 0.003 . 505 46 47 ASN HB2 H 2.564 0.013 . 506 46 47 ASN HB3 H 2.564 0.013 . 507 46 47 ASN HD21 H 7.316 0.000 . 508 46 47 ASN HD22 H 6.955 0.001 . 509 46 47 ASN C C 174.769 . . 510 46 47 ASN CA C 52.295 0.112 . 511 46 47 ASN CB C 39.780 0.028 . 512 46 47 ASN N N 121.602 0.019 . 513 46 47 ASN ND2 N 111.358 0.030 . 514 47 48 ASN H H 8.880 0.003 . 515 47 48 ASN HA H 4.193 0.006 . 516 47 48 ASN HB2 H 2.903 0.004 . 517 47 48 ASN HB3 H 2.903 0.004 . 518 47 48 ASN HD21 H 7.573 0.011 . 519 47 48 ASN HD22 H 6.887 0.002 . 520 47 48 ASN C C 174.679 . . 521 47 48 ASN CA C 55.456 0.065 . 522 47 48 ASN CB C 37.115 0.036 . 523 47 48 ASN N N 121.951 0.036 . 524 47 48 ASN ND2 N 113.501 0.016 . 525 48 49 GLU H H 8.829 0.004 . 526 48 49 GLU HA H 4.138 0.004 . 527 48 49 GLU HB2 H 2.114 0.002 . 528 48 49 GLU HB3 H 2.114 0.002 . 529 48 49 GLU HG2 H 2.230 . . 530 48 49 GLU HG3 H 2.230 . . 531 48 49 GLU C C 175.504 . . 532 48 49 GLU CA C 57.618 . . 533 48 49 GLU CB C 29.270 . . 534 48 49 GLU CG C 36.300 . . 535 48 49 GLU N N 118.355 0.024 . 536 49 50 LEU H H 7.867 0.005 . 537 49 50 LEU HA H 4.489 0.005 . 538 49 50 LEU HB2 H 1.637 0.005 . 539 49 50 LEU HB3 H 1.637 0.005 . 540 49 50 LEU HD1 H 0.887 0.007 . 541 49 50 LEU HD2 H 0.887 0.007 . 542 49 50 LEU C C 175.177 . . 543 49 50 LEU CA C 54.380 0.046 . 544 49 50 LEU CB C 43.717 0.049 . 545 49 50 LEU CD1 C 24.514 . . 546 49 50 LEU CD2 C 24.514 . . 547 49 50 LEU CG C 26.795 . . 548 49 50 LEU N N 122.245 0.011 . 549 50 51 SER H H 8.171 0.004 . 550 50 51 SER HA H 5.124 0.006 . 551 50 51 SER HB2 H 3.740 0.007 . 552 50 51 SER HB3 H 3.635 0.008 . 553 50 51 SER C C 174.528 . . 554 50 51 SER CA C 56.959 0.034 . 555 50 51 SER CB C 64.483 0.315 . 556 50 51 SER N N 117.948 0.040 . 557 51 52 ILE H H 9.077 0.004 . 558 51 52 ILE HA H 4.342 0.003 . 559 51 52 ILE HB H 1.660 0.008 . 560 51 52 ILE HD1 H 0.776 0.003 . 561 51 52 ILE HG12 H 1.419 0.005 . 562 51 52 ILE HG13 H 1.044 0.004 . 563 51 52 ILE HG2 H 0.857 0.007 . 564 51 52 ILE C C 174.627 . . 565 51 52 ILE CA C 60.368 0.035 . 566 51 52 ILE CB C 41.627 0.013 . 567 51 52 ILE CD1 C 13.741 . . 568 51 52 ILE CG1 C 26.853 . . 569 51 52 ILE CG2 C 17.857 . . 570 51 52 ILE N N 125.508 0.054 . 571 52 53 LEU H H 8.296 0.004 . 572 52 53 LEU HA H 4.264 0.006 . 573 52 53 LEU HB2 H 1.512 0.004 . 574 52 53 LEU HB3 H 1.239 0.011 . 575 52 53 LEU HD1 H 0.666 0.005 . 576 52 53 LEU HD2 H 0.510 0.003 . 577 52 53 LEU HG H 1.124 0.001 . 578 52 53 LEU C C 175.963 . . 579 52 53 LEU CA C 54.852 0.076 . 580 52 53 LEU CB C 42.281 0.034 . 581 52 53 LEU CD1 C 25.354 . . 582 52 53 LEU CD2 C 23.376 . . 583 52 53 LEU CG C 27.062 . . 584 52 53 LEU N N 128.175 0.031 . 585 53 54 LEU H H 8.866 0.004 . 586 53 54 LEU HA H 4.505 0.005 . 587 53 54 LEU HB2 H 2.187 0.005 . 588 53 54 LEU HB3 H 1.211 0.013 . 589 53 54 LEU HD1 H 0.686 0.001 . 590 53 54 LEU HD2 H 0.686 0.001 . 591 53 54 LEU HG H 1.762 . . 592 53 54 LEU C C 176.253 . . 593 53 54 LEU CA C 53.960 0.076 . 594 53 54 LEU CB C 42.003 0.089 . 595 53 54 LEU CD1 C 24.151 . . 596 53 54 LEU CD2 C 24.151 . . 597 53 54 LEU CG C 26.556 . . 598 53 54 LEU N N 125.711 0.046 . 599 54 55 LYS H H 9.909 0.002 . 600 54 55 LYS HA H 4.515 0.001 . 601 54 55 LYS HB2 H 1.684 0.002 . 602 54 55 LYS HB3 H 1.684 0.002 . 603 54 55 LYS HD2 H 1.648 . . 604 54 55 LYS HD3 H 1.648 . . 605 54 55 LYS HE2 H 2.912 0.000 . 606 54 55 LYS HE3 H 2.912 0.000 . 607 54 55 LYS HG2 H 1.353 0.004 . 608 54 55 LYS HG3 H 1.245 0.005 . 609 54 55 LYS C C 175.257 . . 610 54 55 LYS CA C 55.806 0.018 . 611 54 55 LYS CB C 33.999 0.027 . 612 54 55 LYS CD C 28.547 . . 613 54 55 LYS CE C 41.424 . . 614 54 55 LYS CG C 24.163 . . 615 54 55 LYS N N 125.189 0.040 . 616 55 56 ASN H H 7.155 0.003 . 617 55 56 ASN HA H 3.425 0.003 . 618 55 56 ASN HB2 H 2.798 0.008 . 619 55 56 ASN HB3 H 2.798 0.008 . 620 55 56 ASN HD21 H 7.234 0.002 . 621 55 56 ASN HD22 H 6.775 0.004 . 622 55 56 ASN C C 174.495 . . 623 55 56 ASN CA C 51.364 0.060 . 624 55 56 ASN CB C 39.531 0.006 . 625 55 56 ASN N N 113.683 0.026 . 626 55 56 ASN ND2 N 112.603 0.021 . 627 56 57 GLN H H 8.419 0.003 . 628 56 57 GLN HA H 3.624 0.006 . 629 56 57 GLN HB2 H 2.351 . . 630 56 57 GLN HB3 H 1.980 0.001 . 631 56 57 GLN HE21 H 8.790 0.002 . 632 56 57 GLN HE22 H 7.678 0.002 . 633 56 57 GLN HG2 H 2.535 0.005 . 634 56 57 GLN HG3 H 2.460 0.035 . 635 56 57 GLN C C 176.238 . . 636 56 57 GLN CA C 58.643 0.011 . 637 56 57 GLN CB C 29.572 0.041 . 638 56 57 GLN CG C 32.918 . . 639 56 57 GLN N N 117.229 0.017 . 640 56 57 GLN NE2 N 119.777 0.058 . 641 57 58 ASP H H 7.910 0.006 . 642 57 58 ASP HA H 4.287 0.007 . 643 57 58 ASP HB2 H 2.619 0.006 . 644 57 58 ASP HB3 H 2.619 0.006 . 645 57 58 ASP C C 178.940 . . 646 57 58 ASP CA C 57.802 . . 647 57 58 ASP CB C 40.160 0.052 . 648 57 58 ASP N N 118.923 0.013 . 649 58 59 ASP H H 8.183 . . 650 58 59 ASP HA H 4.266 0.004 . 651 58 59 ASP HB2 H 2.815 0.003 . 652 58 59 ASP HB3 H 2.642 0.005 . 653 58 59 ASP C C 178.189 . . 654 58 59 ASP CA C 57.313 0.071 . 655 58 59 ASP CB C 41.867 0.022 . 656 58 59 ASP N N 119.406 . . 657 59 60 LEU H H 7.662 0.002 . 658 59 60 LEU HA H 3.911 0.010 . 659 59 60 LEU HB2 H 2.123 0.007 . 660 59 60 LEU HB3 H 1.272 0.005 . 661 59 60 LEU HD1 H 0.650 0.011 . 662 59 60 LEU HD2 H 0.650 0.011 . 663 59 60 LEU HG H 1.611 0.007 . 664 59 60 LEU C C 177.345 . . 665 59 60 LEU CA C 57.845 0.041 . 666 59 60 LEU CB C 42.397 0.050 . 667 59 60 LEU CD1 C 21.978 . . 668 59 60 LEU CD2 C 21.978 . . 669 59 60 LEU CG C 26.431 . . 670 59 60 LEU N N 120.465 0.012 . 671 60 61 ASP H H 9.169 0.002 . 672 60 61 ASP HA H 4.250 0.007 . 673 60 61 ASP HB2 H 2.847 0.003 . 674 60 61 ASP HB3 H 2.609 0.003 . 675 60 61 ASP C C 179.709 . . 676 60 61 ASP CA C 57.639 0.029 . 677 60 61 ASP CB C 39.564 0.023 . 678 60 61 ASP N N 120.219 0.031 . 679 61 62 LYS H H 7.790 0.005 . 680 61 62 LYS HA H 4.033 0.006 . 681 61 62 LYS HB2 H 1.918 0.008 . 682 61 62 LYS HB3 H 1.918 0.008 . 683 61 62 LYS HG2 H 1.665 . . 684 61 62 LYS HG3 H 1.387 0.005 . 685 61 62 LYS CA C 59.546 0.075 . 686 61 62 LYS CB C 32.116 0.129 . 687 61 62 LYS CD C 28.970 . . 688 61 62 LYS CE C 42.139 . . 689 61 62 LYS CG C 25.216 . . 690 61 62 LYS N N 120.697 0.014 . 691 62 63 ALA H H 7.417 0.002 . 692 62 63 ALA HA H 3.726 0.006 . 693 62 63 ALA HB H 0.763 0.004 . 694 62 63 ALA C C 179.035 . . 695 62 63 ALA CA C 55.194 0.056 . 696 62 63 ALA CB C 17.175 0.206 . 697 62 63 ALA N N 122.662 0.012 . 698 63 64 ILE H H 8.324 0.002 . 699 63 64 ILE HA H 3.480 0.007 . 700 63 64 ILE HB H 1.810 0.005 . 701 63 64 ILE HD1 H 1.710 . . 702 63 64 ILE HG12 H 0.757 0.006 . 703 63 64 ILE HG13 H 0.757 0.006 . 704 63 64 ILE HG2 H 0.881 0.004 . 705 63 64 ILE C C 176.801 . . 706 63 64 ILE CA C 65.309 0.075 . 707 63 64 ILE CB C 37.657 0.034 . 708 63 64 ILE CD1 C 13.721 . . 709 63 64 ILE CG1 C 30.623 . . 710 63 64 ILE CG2 C 17.408 . . 711 63 64 ILE N N 118.684 0.013 . 712 64 65 ASP H H 8.034 0.005 . 713 64 65 ASP HA H 4.369 0.008 . 714 64 65 ASP HB2 H 2.718 0.004 . 715 64 65 ASP HB3 H 2.718 0.004 . 716 64 65 ASP C C 178.194 . . 717 64 65 ASP CA C 57.948 0.019 . 718 64 65 ASP CB C 41.314 0.046 . 719 64 65 ASP N N 120.243 0.023 . 720 65 66 ILE H H 7.450 0.003 . 721 65 66 ILE HA H 3.499 0.004 . 722 65 66 ILE HB H 2.050 0.000 . 723 65 66 ILE HD1 H 0.891 0.002 . 724 65 66 ILE HG12 H 1.860 0.000 . 725 65 66 ILE HG13 H 1.044 0.001 . 726 65 66 ILE HG2 H 0.928 . . 727 65 66 ILE C C 179.330 . . 728 65 66 ILE CA C 65.290 0.322 . 729 65 66 ILE CB C 37.329 0.206 . 730 65 66 ILE CD1 C 13.633 . . 731 65 66 ILE CG1 C 28.857 . . 732 65 66 ILE CG2 C 17.239 . . 733 65 66 ILE N N 118.675 0.014 . 734 66 67 LEU H H 7.577 0.014 . 735 66 67 LEU HA H 4.135 0.007 . 736 66 67 LEU HB2 H 2.271 0.001 . 737 66 67 LEU HB3 H 1.436 0.002 . 738 66 67 LEU HD1 H 0.895 0.002 . 739 66 67 LEU HD2 H 0.654 0.007 . 740 66 67 LEU HG H 1.556 0.009 . 741 66 67 LEU C C 179.515 . . 742 66 67 LEU CA C 58.596 0.001 . 743 66 67 LEU CB C 41.957 0.015 . 744 66 67 LEU CD1 C 26.711 . . 745 66 67 LEU CD2 C 24.004 . . 746 66 67 LEU N N 122.816 0.027 . 747 67 68 ASP H H 8.867 0.004 . 748 67 68 ASP HA H 4.340 0.001 . 749 67 68 ASP HB2 H 2.759 0.005 . 750 67 68 ASP HB3 H 2.599 0.003 . 751 67 68 ASP C C 178.687 . . 752 67 68 ASP CA C 56.956 0.029 . 753 67 68 ASP CB C 40.127 0.047 . 754 67 68 ASP N N 119.226 0.030 . 755 68 69 ARG H H 7.823 0.004 . 756 68 69 ARG HA H 4.325 0.001 . 757 68 69 ARG HB2 H 1.934 0.003 . 758 68 69 ARG HB3 H 1.778 0.005 . 759 68 69 ARG HD2 H 3.111 0.017 . 760 68 69 ARG HD3 H 3.111 0.017 . 761 68 69 ARG HG2 H 1.672 . . 762 68 69 ARG HG3 H 1.672 . . 763 68 69 ARG C C 176.778 . . 764 68 69 ARG CA C 56.865 0.034 . 765 68 69 ARG CB C 30.875 0.078 . 766 68 69 ARG CD C 43.501 . . 767 68 69 ARG CG C 27.645 . . 768 68 69 ARG N N 117.884 0.009 . 769 69 70 SER H H 7.667 0.003 . 770 69 70 SER HA H 4.564 0.005 . 771 69 70 SER HB2 H 4.158 0.009 . 772 69 70 SER HB3 H 4.053 0.007 . 773 69 70 SER C C 175.373 . . 774 69 70 SER CA C 57.944 0.077 . 775 69 70 SER CB C 64.114 0.108 . 776 69 70 SER N N 115.923 0.017 . 777 70 71 SER H H 8.754 0.009 . 778 70 71 SER HA H 4.468 . . 779 70 71 SER HB2 H 3.955 0.008 . 780 70 71 SER HB3 H 3.955 0.008 . 781 70 71 SER CA C 59.740 0.022 . 782 70 71 SER CB C 63.451 0.272 . 783 70 71 SER N N 119.819 0.026 . 784 71 72 SER H H 8.312 0.002 . 785 71 72 SER HA H 4.498 0.005 . 786 71 72 SER HB2 H 3.892 0.012 . 787 71 72 SER HB3 H 3.762 0.002 . 788 71 72 SER HG H 4.778 0.000 . 789 71 72 SER C C 174.411 . . 790 71 72 SER CA C 58.684 0.067 . 791 71 72 SER CB C 64.360 0.141 . 792 71 72 SER N N 114.892 0.027 . 793 72 73 MET H H 8.154 0.004 . 794 72 73 MET HA H 4.429 0.006 . 795 72 73 MET HB2 H 2.140 0.004 . 796 72 73 MET HB3 H 2.140 0.004 . 797 72 73 MET HG2 H 2.688 0.010 . 798 72 73 MET HG3 H 2.567 0.004 . 799 72 73 MET C C 175.984 . . 800 72 73 MET CA C 56.511 0.023 . 801 72 73 MET CB C 34.004 0.042 . 802 72 73 MET CG C 31.873 . . 803 72 73 MET N N 122.724 0.028 . 804 73 74 LYS H H 8.778 0.005 . 805 73 74 LYS HA H 4.443 0.007 . 806 73 74 LYS HB2 H 1.941 0.004 . 807 73 74 LYS HB3 H 1.777 0.006 . 808 73 74 LYS HD2 H 1.614 0.002 . 809 73 74 LYS HD3 H 1.453 . . 810 73 74 LYS HE2 H 2.948 . . 811 73 74 LYS HE3 H 2.948 . . 812 73 74 LYS C C 176.338 . . 813 73 74 LYS CA C 55.918 0.025 . 814 73 74 LYS CB C 33.436 0.030 . 815 73 74 LYS CD C 28.533 . . 816 73 74 LYS CE C 42.274 . . 817 73 74 LYS CG C 24.811 . . 818 73 74 LYS N N 121.639 0.053 . 819 74 75 SER H H 7.808 0.006 . 820 74 75 SER HA H 4.761 0.008 . 821 74 75 SER HB2 H 3.692 0.007 . 822 74 75 SER HB3 H 3.461 0.003 . 823 74 75 SER C C 173.054 . . 824 74 75 SER CA C 57.013 0.074 . 825 74 75 SER CB C 64.916 0.159 . 826 74 75 SER N N 112.946 0.021 . 827 75 76 LEU H H 8.591 0.006 . 828 75 76 LEU HA H 4.532 0.004 . 829 75 76 LEU HB2 H 1.551 0.003 . 830 75 76 LEU HB3 H 1.426 0.006 . 831 75 76 LEU HD1 H 0.619 0.008 . 832 75 76 LEU HD2 H 0.619 0.008 . 833 75 76 LEU C C 174.998 . . 834 75 76 LEU CA C 53.930 0.009 . 835 75 76 LEU CB C 44.163 0.038 . 836 75 76 LEU CD1 C 25.268 . . 837 75 76 LEU CD2 C 25.268 . . 838 75 76 LEU CG C 26.997 . . 839 75 76 LEU N N 122.368 0.021 . 840 76 77 ARG H H 8.789 0.007 . 841 76 77 ARG HA H 4.844 0.003 . 842 76 77 ARG HB2 H 1.964 0.004 . 843 76 77 ARG HB3 H 1.776 0.003 . 844 76 77 ARG HD2 H 3.138 0.000 . 845 76 77 ARG HD3 H 3.138 0.000 . 846 76 77 ARG HG2 H 1.602 0.012 . 847 76 77 ARG HG3 H 1.295 . . 848 76 77 ARG C C 174.807 . . 849 76 77 ARG CA C 56.222 0.036 . 850 76 77 ARG CB C 30.907 0.057 . 851 76 77 ARG CD C 43.656 . . 852 76 77 ARG CG C 27.425 . . 853 76 77 ARG N N 128.150 0.056 . 854 77 78 ILE H H 8.544 0.005 . 855 77 78 ILE HA H 4.796 0.009 . 856 77 78 ILE HB H 1.495 0.003 . 857 77 78 ILE HD1 H 0.610 0.005 . 858 77 78 ILE HG12 H 1.203 0.006 . 859 77 78 ILE HG13 H 1.203 0.006 . 860 77 78 ILE HG2 H 0.878 0.006 . 861 77 78 ILE C C 174.304 . . 862 77 78 ILE CA C 59.241 0.062 . 863 77 78 ILE CB C 39.737 0.010 . 864 77 78 ILE CD1 C 12.368 . . 865 77 78 ILE CG1 C 27.412 . . 866 77 78 ILE CG2 C 18.158 . . 867 77 78 ILE N N 126.488 0.031 . 868 78 79 LEU H H 9.173 0.003 . 869 78 79 LEU HA H 4.724 0.003 . 870 78 79 LEU HB2 H 1.759 0.002 . 871 78 79 LEU HB3 H 1.452 0.008 . 872 78 79 LEU HD1 H 0.869 0.013 . 873 78 79 LEU HD2 H 0.748 0.006 . 874 78 79 LEU HG H 1.424 . . 875 78 79 LEU C C 175.368 . . 876 78 79 LEU CA C 54.115 0.022 . 877 78 79 LEU CB C 43.797 0.023 . 878 78 79 LEU CD1 C 24.019 . . 879 78 79 LEU CD2 C 25.563 . . 880 78 79 LEU CG C 27.846 . . 881 78 79 LEU N N 130.567 0.023 . 882 79 80 LEU H H 8.752 0.004 . 883 79 80 LEU HA H 5.436 0.005 . 884 79 80 LEU HB2 H 1.671 0.008 . 885 79 80 LEU HB3 H 0.924 0.002 . 886 79 80 LEU HD1 H 1.612 0.010 . 887 79 80 LEU HD2 H 0.747 . . 888 79 80 LEU HG H -0.038 0.007 . 889 79 80 LEU C C 176.591 . . 890 79 80 LEU CA C 52.539 0.063 . 891 79 80 LEU CB C 42.343 0.019 . 892 79 80 LEU CD2 C 25.523 . . 893 79 80 LEU CG C 26.198 . . 894 79 80 LEU N N 125.070 0.017 . 895 80 81 LEU H H 8.506 0.004 . 896 80 81 LEU HA H 4.928 0.004 . 897 80 81 LEU HB2 H 1.543 0.006 . 898 80 81 LEU HB3 H 1.543 0.006 . 899 80 81 LEU HD1 H 0.786 0.002 . 900 80 81 LEU HD2 H 0.388 0.012 . 901 80 81 LEU HG H 1.353 0.003 . 902 80 81 LEU C C 176.305 . . 903 80 81 LEU CA C 52.856 0.045 . 904 80 81 LEU CB C 45.958 . . 905 80 81 LEU CD1 C 23.574 . . 906 80 81 LEU CD2 C 23.574 . . 907 80 81 LEU CG C 27.040 . . 908 80 81 LEU N N 124.051 0.045 . 909 81 82 SER H H 8.736 0.002 . 910 81 82 SER HA H 4.502 . . 911 81 82 SER HB2 H 3.885 . . 912 81 82 SER HB3 H 3.885 . . 913 81 82 SER C C 174.964 . . 914 81 82 SER CA C 58.842 0.062 . 915 81 82 SER CB C 63.825 0.083 . 916 81 82 SER N N 116.999 0.014 . 917 82 83 GLN H H 8.255 0.003 . 918 82 83 GLN HA H 4.207 . . 919 82 83 GLN HB2 H 1.946 . . 920 82 83 GLN HB3 H 1.946 . . 921 82 83 GLN HE21 H 7.462 0.001 . 922 82 83 GLN HE22 H 6.723 0.000 . 923 82 83 GLN HG2 H 2.293 0.006 . 924 82 83 GLN HG3 H 2.293 0.006 . 925 82 83 GLN C C 176.249 . . 926 82 83 GLN CA C 56.444 . . 927 82 83 GLN CB C 29.690 . . 928 82 83 GLN CG C 33.901 . . 929 82 83 GLN N N 123.652 0.032 . 930 82 83 GLN NE2 N 111.559 0.012 . 931 83 84 ASP H H 8.479 0.001 . 932 83 84 ASP HA H 4.518 0.010 . 933 83 84 ASP HB2 H 2.710 0.006 . 934 83 84 ASP HB3 H 2.585 0.002 . 935 83 84 ASP C C 176.663 . . 936 83 84 ASP CA C 54.268 0.051 . 937 83 84 ASP CB C 40.872 0.042 . 938 83 84 ASP N N 121.790 0.013 . 939 84 85 ARG H H 8.282 0.006 . 940 84 85 ARG HA H 4.241 0.005 . 941 84 85 ARG HB2 H 1.843 0.004 . 942 84 85 ARG HB3 H 1.718 0.002 . 943 84 85 ARG HD2 H 3.138 0.002 . 944 84 85 ARG HD3 H 3.138 0.002 . 945 84 85 ARG HG2 H 1.568 0.001 . 946 84 85 ARG HG3 H 1.568 0.001 . 947 84 85 ARG C C 176.258 . . 948 84 85 ARG CA C 56.305 0.037 . 949 84 85 ARG CB C 30.274 0.054 . 950 84 85 ARG CD C 43.172 . . 951 84 85 ARG CG C 26.372 . . 952 84 85 ARG N N 122.085 0.022 . 953 85 86 ASN H H 8.460 0.003 . 954 85 86 ASN HA H 4.644 0.013 . 955 85 86 ASN HB2 H 2.750 0.007 . 956 85 86 ASN HB3 H 2.750 0.007 . 957 85 86 ASN HD21 H 7.705 0.004 . 958 85 86 ASN HD22 H 6.915 0.001 . 959 85 86 ASN CA C 53.604 0.059 . 960 85 86 ASN CB C 38.667 0.016 . 961 85 86 ASN N N 118.735 0.032 . 962 85 86 ASN ND2 N 113.519 0.016 . stop_ save_