data_15168 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for LARG PDZ domain ; _BMRB_accession_number 15168 _BMRB_flat_file_name bmr15168.str _Entry_type original _Submission_date 2007-03-08 _Accession_date 2007-03-08 _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 Liu Jiangxin . . 2 Huang Hongda . . 3 Wu Jihui . . 4 Shi Yunyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 420 "13C chemical shifts" 297 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-27 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15163 'LARG PDZ domain in complex with C-terminal octa-peptide of Plexin B1' stop_ _Original_release_date 2008-06-27 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational change upon ligand binding and dynamics of the PDZ domain from leukemia-associated Rho guanine nucleotide exchange factor' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18411422 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Jiangxin . . 2 Zhang Jiahai . . 3 Yang Yinshan . . 4 Huang Hongda . . 5 Shen Weiqun . . 6 Hu Qi . . 7 Wang Xingsheng . . 8 Wu Jihui . . 9 Shi Yunyu . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 17 _Journal_issue 6 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1003 _Page_last 1014 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'LARG PDZ domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'LARG PDZ domain' $LARG_PDZ_domain stop_ _System_molecular_weight 9357 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LARG_PDZ_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LARG_PDZ_domain _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; GSHMGLVQRCVIIQKDDNGF GLTVSGDNPVFVQSVKEDGA AMRAGVQTGDRIIKVNGTLV THSNHLEVVKLIKSGSYVAL TVQGRPPGS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 GLY 6 LEU 7 VAL 8 GLN 9 ARG 10 CYS 11 VAL 12 ILE 13 ILE 14 GLN 15 LYS 16 ASP 17 ASP 18 ASN 19 GLY 20 PHE 21 GLY 22 LEU 23 THR 24 VAL 25 SER 26 GLY 27 ASP 28 ASN 29 PRO 30 VAL 31 PHE 32 VAL 33 GLN 34 SER 35 VAL 36 LYS 37 GLU 38 ASP 39 GLY 40 ALA 41 ALA 42 MET 43 ARG 44 ALA 45 GLY 46 VAL 47 GLN 48 THR 49 GLY 50 ASP 51 ARG 52 ILE 53 ILE 54 LYS 55 VAL 56 ASN 57 GLY 58 THR 59 LEU 60 VAL 61 THR 62 HIS 63 SER 64 ASN 65 HIS 66 LEU 67 GLU 68 VAL 69 VAL 70 LYS 71 LEU 72 ILE 73 LYS 74 SER 75 GLY 76 SER 77 TYR 78 VAL 79 ALA 80 LEU 81 THR 82 VAL 83 GLN 84 GLY 85 ARG 86 PRO 87 PRO 88 GLY 89 SER 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 15163 Rho_guanine_nucleotide_exchange_factor_12 100.00 89 100.00 100.00 3.69e-56 PDB 2OMJ "Solution Structure Of Larg Pdz Domain" 100.00 89 100.00 100.00 3.69e-56 PDB 2OS6 "Solution Structure Of Larg Pdz Domain In Complex With C- Terminal Octa-Peptide Of Plexin B1" 100.00 89 100.00 100.00 3.69e-56 DBJ BAA20836 "KIAA0382 protein [Homo sapiens]" 56.18 1443 100.00 100.00 5.66e-23 DBJ BAC65549 "mKIAA0382 protein [Mus musculus]" 95.51 1553 98.82 100.00 4.74e-48 DBJ BAD89994 "guanine nucleotide exchange factor [Bos taurus]" 95.51 1544 100.00 100.00 3.45e-48 DBJ BAG57923 "unnamed protein product [Homo sapiens]" 53.93 1078 100.00 100.00 6.44e-22 DBJ BAG65168 "unnamed protein product [Homo sapiens]" 95.51 1278 100.00 100.00 2.44e-48 GB AAF36817 "guanine nucleotide exchange factor [Homo sapiens]" 95.51 1544 100.00 100.00 3.45e-48 GB AAH63117 "ARHGEF12 protein, partial [Homo sapiens]" 95.51 573 100.00 100.00 1.46e-49 GB AAI52901 "Rho guanine nucleotide exchange factor (GEF) 12, partial [synthetic construct]" 95.51 1544 100.00 100.00 3.45e-48 GB AAI56559 "Rho guanine nucleotide exchange factor (GEF) 12, partial [synthetic construct]" 95.51 1544 98.82 100.00 4.71e-48 GB AAL87100 "guanine nucleotide exchange factor [Mus musculus]" 95.51 1543 98.82 100.00 4.70e-48 REF NP_001013264 "rho guanine nucleotide exchange factor 12 [Rattus norvegicus]" 95.51 1546 98.82 100.00 4.95e-48 REF NP_001116505 "rho guanine nucleotide exchange factor 12 [Bos taurus]" 95.51 1544 100.00 100.00 3.45e-48 REF NP_001185594 "rho guanine nucleotide exchange factor 12 isoform 2 [Homo sapiens]" 95.51 1525 100.00 100.00 3.40e-48 REF NP_001288013 "rho guanine nucleotide exchange factor 12 isoform 3 [Homo sapiens]" 53.93 1441 100.00 100.00 8.20e-22 REF NP_056128 "rho guanine nucleotide exchange factor 12 isoform 1 [Homo sapiens]" 95.51 1544 100.00 100.00 3.45e-48 SP Q8R4H2 "RecName: Full=Rho guanine nucleotide exchange factor 12; AltName: Full=Leukemia-associated RhoGEF" 95.51 1543 98.82 100.00 4.70e-48 SP Q9NZN5 "RecName: Full=Rho guanine nucleotide exchange factor 12; AltName: Full=Leukemia-associated RhoGEF" 95.51 1544 100.00 100.00 3.45e-48 TPG DAA22316 "TPA: Rho guanine nucleotide exchange factor (GEF) 12-like [Bos taurus]" 95.51 1543 100.00 100.00 3.62e-48 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LARG_PDZ_domain 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 $LARG_PDZ_domain 'recombinant technology' . Escherichia coli . 'pET15b (+)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_LARG_PDZ_domain-1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $LARG_PDZ_domain . mM 0.9 1.3 '[U-100% 13C; U-100% 15N]' DTT 1 mM . . 'natural abundance' EDTA 5 mM . . 'natural abundance' 'phosphate buffer' 50 mM . . 'natural abundance' D2O 10 % . . '[U-100% 2H]' stop_ save_ save_LARG_PDZ_domain-2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LARG_PDZ_domain 1.3 mM '[U-100% 13C; U-100% 15N]' 'phosphate buffer' 50 mM 'natural abundance' EDTA 5 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 99.9 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.0 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version NMRPipe2.2 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $LARG_PDZ_domain-1 save_ save_3D_HBHA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $LARG_PDZ_domain-1 save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $LARG_PDZ_domain-2 save_ save_3D_HCCH-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $LARG_PDZ_domain-2 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $LARG_PDZ_domain-1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $LARG_PDZ_domain-1 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' 50 . mM pH 6.0 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical-shift-reference-1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D C(CO)NH' '3D H(CCO)NH' stop_ loop_ _Sample_label $LARG_PDZ_domain-1 $LARG_PDZ_domain-2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical-shift-reference-1 _Mol_system_component_name 'LARG PDZ domain' _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 3 3 HIS CA C 55.907 0.1 1 2 3 3 HIS CB C 29.82 0.1 1 3 4 4 MET H H 8.449 0.01 1 4 4 4 MET HA H 4.351 0.01 1 5 4 4 MET HB2 H 1.899 0.01 1 6 4 4 MET HB3 H 2.002 0.01 1 7 4 4 MET HG2 H 2.422 0.01 1 8 4 4 MET HG3 H 2.422 0.01 1 9 4 4 MET C C 176.418 0.1 1 10 4 4 MET CA C 55.73 0.1 1 11 4 4 MET CB C 32.193 0.1 1 12 4 4 MET N N 121.745 0.1 1 13 5 5 GLY H H 8.438 0.01 1 14 5 5 GLY HA2 H 3.834 0.01 1 15 5 5 GLY HA3 H 3.834 0.01 1 16 5 5 GLY C C 173.529 0.1 1 17 5 5 GLY CA C 45.29 0.1 1 18 5 5 GLY N N 109.927 0.1 1 19 6 6 LEU H H 7.983 0.01 1 20 6 6 LEU HA H 4.37 0.01 1 21 6 6 LEU HB2 H 1.274 0.01 1 22 6 6 LEU HB3 H 1.552 0.01 1 23 6 6 LEU HG H 1.506 0.01 1 24 6 6 LEU HD1 H 0.763 0.01 1 25 6 6 LEU HD2 H 0.679 0.01 1 26 6 6 LEU C C 177.087 0.1 1 27 6 6 LEU CA C 54.563 0.1 1 28 6 6 LEU CB C 42.828 0.1 1 29 6 6 LEU CG C 26.394 0.1 1 30 6 6 LEU CD1 C 25.227 0.1 1 31 6 6 LEU CD2 C 22.88 0.1 1 32 6 6 LEU N N 120.181 0.1 1 33 7 7 VAL H H 8.576 0.01 1 34 7 7 VAL HA H 4.273 0.01 1 35 7 7 VAL HB H 1.962 0.01 1 36 7 7 VAL HG1 H 0.837 0.01 1 37 7 7 VAL HG2 H 0.572 0.01 1 38 7 7 VAL C C 175.262 0.1 1 39 7 7 VAL CA C 61.33 0.1 1 40 7 7 VAL CB C 33.933 0.1 1 41 7 7 VAL CG1 C 21.006 0.1 1 42 7 7 VAL CG2 C 21.006 0.1 1 43 7 7 VAL N N 119.649 0.1 1 44 8 8 GLN H H 8.586 0.01 1 45 8 8 GLN HA H 5.209 0.01 1 46 8 8 GLN HB2 H 1.832 0.01 1 47 8 8 GLN HB3 H 1.832 0.01 1 48 8 8 GLN HG2 H 2.026 0.01 1 49 8 8 GLN HG3 H 2.142 0.01 1 50 8 8 GLN HE21 H 6.727 0.01 1 51 8 8 GLN HE22 H 7.398 0.01 1 52 8 8 GLN C C 175.71 0.1 1 53 8 8 GLN CA C 54.82 0.1 1 54 8 8 GLN CB C 30.659 0.1 1 55 8 8 GLN CG C 34.656 0.1 1 56 8 8 GLN N N 124.728 0.1 1 57 8 8 GLN NE2 N 110.761 0.1 1 58 9 9 ARG H H 8.983 0.01 1 59 9 9 ARG HA H 4.667 0.01 1 60 9 9 ARG HB2 H 1.585 0.01 1 61 9 9 ARG HB3 H 1.585 0.01 1 62 9 9 ARG HG2 H 1.242 0.01 1 63 9 9 ARG HG3 H 1.242 0.01 1 64 9 9 ARG HD2 H 2.944 0.01 1 65 9 9 ARG HD3 H 3.052 0.01 1 66 9 9 ARG HE H 7.466 0.01 1 67 9 9 ARG C C 173.494 0.1 1 68 9 9 ARG CA C 54.585 0.1 1 69 9 9 ARG CB C 32.629 0.1 1 70 9 9 ARG CG C 26.424 0.1 1 71 9 9 ARG CD C 43.019 0.1 1 72 9 9 ARG N N 122.531 0.1 1 73 9 9 ARG NE N 120.697 0.1 1 74 10 10 CYS H H 8.756 0.01 1 75 10 10 CYS HA H 5.247 0.01 1 76 10 10 CYS HB2 H 2.636 0.01 1 77 10 10 CYS HB3 H 2.799 0.01 1 78 10 10 CYS C C 174.466 0.1 1 79 10 10 CYS CA C 57.576 0.1 1 80 10 10 CYS CB C 27.871 0.1 1 81 10 10 CYS N N 122.054 0.1 1 82 11 11 VAL H H 9.066 0.01 1 83 11 11 VAL HA H 4.546 0.01 1 84 11 11 VAL HB H 1.916 0.01 1 85 11 11 VAL HG1 H 0.746 0.01 1 86 11 11 VAL HG2 H 0.697 0.01 1 87 11 11 VAL C C 174.072 0.1 1 88 11 11 VAL CA C 59.884 0.1 1 89 11 11 VAL CB C 34.778 0.1 1 90 11 11 VAL CG1 C 22.033 0.1 1 91 11 11 VAL CG2 C 20.022 0.1 1 92 11 11 VAL N N 124.737 0.1 1 93 12 12 ILE H H 8.637 0.01 1 94 12 12 ILE HA H 4.908 0.01 1 95 12 12 ILE HB H 1.732 0.01 1 96 12 12 ILE HG12 H 1.062 0.01 1 97 12 12 ILE HG13 H 1.405 0.01 1 98 12 12 ILE HG2 H 0.695 0.01 1 99 12 12 ILE HD1 H 0.723 0.01 1 100 12 12 ILE C C 175.521 0.1 1 101 12 12 ILE CA C 59.806 0.1 1 102 12 12 ILE CB C 38.421 0.1 1 103 12 12 ILE CG2 C 17.807 0.1 1 104 12 12 ILE CD1 C 12.652 0.1 1 105 12 12 ILE N N 125.992 0.1 1 106 13 13 ILE H H 9.021 0.01 1 107 13 13 ILE HA H 4.306 0.01 1 108 13 13 ILE HB H 1.728 0.01 1 109 13 13 ILE HG12 H 1.474 0.01 1 110 13 13 ILE HG13 H 1.474 0.01 1 111 13 13 ILE HG2 H 0.857 0.01 1 112 13 13 ILE HD1 H 0.605 0.01 1 113 13 13 ILE C C 175.143 0.1 1 114 13 13 ILE CA C 60.369 0.1 1 115 13 13 ILE CB C 39.998 0.1 1 116 13 13 ILE CG1 C 26.88 0.1 1 117 13 13 ILE CG2 C 19.982 0.1 1 118 13 13 ILE CD1 C 15.222 0.1 1 119 13 13 ILE N N 125.438 0.1 1 120 14 14 GLN H H 8.687 0.01 1 121 14 14 GLN HA H 4.668 0.01 1 122 14 14 GLN HB2 H 1.836 0.01 1 123 14 14 GLN HB3 H 2.004 0.01 1 124 14 14 GLN HG2 H 2.219 0.01 1 125 14 14 GLN HG3 H 2.071 0.01 1 126 14 14 GLN HE21 H 6.651 0.01 1 127 14 14 GLN HE22 H 6.651 0.01 1 128 14 14 GLN C C 175.015 0.1 1 129 14 14 GLN CA C 54.159 0.1 1 130 14 14 GLN CB C 29.443 0.1 1 131 14 14 GLN CG C 33.099 0.1 1 132 14 14 GLN N N 127.421 0.1 1 133 14 14 GLN NE2 N 111.62 0.1 1 134 15 15 LYS H H 7.924 0.01 1 135 15 15 LYS HA H 3.29 0.01 1 136 15 15 LYS HB2 H 0.711 0.01 1 137 15 15 LYS HB3 H 0.921 0.01 1 138 15 15 LYS HG2 H 0.472 0.01 1 139 15 15 LYS HG3 H 1.118 0.01 1 140 15 15 LYS HD2 H 1.334 0.01 1 141 15 15 LYS HD3 H 1.302 0.01 1 142 15 15 LYS HE2 H 2.711 0.01 1 143 15 15 LYS HE3 H 2.711 0.01 1 144 15 15 LYS C C 176.084 0.1 1 145 15 15 LYS CA C 57.481 0.1 1 146 15 15 LYS CB C 32.051 0.1 1 147 15 15 LYS CG C 23.668 0.1 1 148 15 15 LYS CD C 29.667 0.1 1 149 15 15 LYS CE C 41.682 0.1 1 150 15 15 LYS N N 124.285 0.1 1 151 16 16 ASP H H 7.552 0.01 1 152 16 16 ASP HA H 4.825 0.01 1 153 16 16 ASP HB2 H 2.637 0.01 1 154 16 16 ASP HB3 H 3.152 0.01 1 155 16 16 ASP C C 177.805 0.1 1 156 16 16 ASP CA C 52.387 0.1 1 157 16 16 ASP CB C 41.802 0.1 1 158 16 16 ASP N N 123.516 0.1 1 159 17 17 ASP H H 8.522 0.01 1 160 17 17 ASP HA H 4.237 0.01 1 161 17 17 ASP HB2 H 2.476 0.01 1 162 17 17 ASP HB3 H 2.598 0.01 1 163 17 17 ASP C C 177.045 0.1 1 164 17 17 ASP CA C 57.237 0.1 1 165 17 17 ASP CB C 40.066 0.1 1 166 17 17 ASP N N 118.976 0.1 1 167 18 18 ASN H H 8.648 0.01 1 168 18 18 ASN HA H 4.797 0.01 1 169 18 18 ASN HB2 H 2.729 0.01 1 170 18 18 ASN HB3 H 2.813 0.01 1 171 18 18 ASN HD21 H 6.945 0.01 1 172 18 18 ASN HD22 H 7.914 0.01 1 173 18 18 ASN C C 175.216 0.1 1 174 18 18 ASN CA C 52.908 0.1 1 175 18 18 ASN CB C 39.333 0.1 1 176 18 18 ASN N N 115.377 0.1 1 177 18 18 ASN ND2 N 115.15 0.1 1 178 19 19 GLY H H 7.894 0.01 1 179 19 19 GLY HA2 H 3.366 0.01 1 180 19 19 GLY HA3 H 4.508 0.01 1 181 19 19 GLY C C 174.677 0.1 1 182 19 19 GLY CA C 45.127 0.1 1 183 19 19 GLY N N 108.727 0.1 1 184 20 20 PHE H H 9.462 0.01 1 185 20 20 PHE HA H 4.259 0.01 1 186 20 20 PHE HB2 H 2.857 0.01 1 187 20 20 PHE HB3 H 2.857 0.01 1 188 20 20 PHE HD1 H 6.979 0.01 1 189 20 20 PHE HD2 H 6.979 0.01 1 190 20 20 PHE HE1 H 7.195 0.01 1 191 20 20 PHE HE2 H 7.195 0.01 1 192 20 20 PHE C C 176.37 0.1 1 193 20 20 PHE CA C 60.904 0.1 1 194 20 20 PHE CB C 39.727 0.1 1 195 20 20 PHE N N 121.723 0.1 1 196 21 21 GLY H H 8.816 0.01 1 197 21 21 GLY HA2 H 3.85 0.01 1 198 21 21 GLY HA3 H 3.976 0.01 1 199 21 21 GLY C C 174.905 0.1 1 200 21 21 GLY CA C 47.188 0.1 1 201 21 21 GLY N N 106.218 0.1 1 202 22 22 LEU H H 7.62 0.01 1 203 22 22 LEU HA H 5.201 0.01 1 204 22 22 LEU HB2 H 1.329 0.01 1 205 22 22 LEU HB3 H 1.764 0.01 1 206 22 22 LEU HG H 1.784 0.01 1 207 22 22 LEU HD1 H 0.632 0.01 1 208 22 22 LEU HD2 H 0.526 0.01 1 209 22 22 LEU C C 174.23 0.1 1 210 22 22 LEU CA C 54.704 0.1 1 211 22 22 LEU CB C 44.368 0.1 1 212 22 22 LEU CD1 C 26.061 0.1 1 213 22 22 LEU N N 119.112 0.1 1 214 23 23 THR H H 8.415 0.01 1 215 23 23 THR HA H 4.701 0.01 1 216 23 23 THR HB H 4.115 0.01 1 217 23 23 THR HG2 H 1.092 0.01 1 218 23 23 THR C C 174.138 0.1 1 219 23 23 THR CA C 60.712 0.1 1 220 23 23 THR CB C 71.155 0.1 1 221 23 23 THR CG2 C 21.537 0.1 1 222 23 23 THR N N 114.866 0.1 1 223 24 24 VAL H H 8.859 0.01 1 224 24 24 VAL HA H 5.106 0.01 1 225 24 24 VAL HB H 1.956 0.01 1 226 24 24 VAL HG1 H 0.678 0.01 1 227 24 24 VAL HG2 H 0.561 0.01 1 228 24 24 VAL C C 174.144 0.1 1 229 24 24 VAL CA C 59.252 0.1 1 230 24 24 VAL CB C 33.83 0.1 1 231 24 24 VAL CG1 C 19.513 0.1 1 232 24 24 VAL CG2 C 21.786 0.1 1 233 24 24 VAL N N 118.197 0.1 1 234 25 25 SER H H 8.753 0.01 1 235 25 25 SER HA H 3.955 0.01 1 236 25 25 SER HB2 H 3.057 0.01 1 237 25 25 SER HB3 H 3.057 0.01 1 238 25 25 SER C C 172.027 0.1 1 239 25 25 SER CA C 57.04 0.1 1 240 25 25 SER CB C 65.02 0.1 1 241 25 25 SER N N 115.376 0.1 1 242 26 26 GLY H H 7.875 0.01 1 243 26 26 GLY HA2 H 3.725 0.01 1 244 26 26 GLY HA3 H 3.995 0.01 1 245 26 26 GLY C C 171.783 0.1 1 246 26 26 GLY CA C 44.906 0.1 1 247 26 26 GLY N N 107.855 0.1 1 248 30 30 VAL HA H 4.044 0.01 1 249 30 30 VAL HB H 1.786 0.01 1 250 30 30 VAL HG1 H 0.764 0.01 1 251 30 30 VAL HG2 H 0.764 0.01 1 252 30 30 VAL CA C 61.531 0.1 1 253 30 30 VAL CB C 32.094 0.1 1 254 30 30 VAL CG1 C 22.056 0.1 1 255 30 30 VAL CG2 C 22.056 0.1 1 256 31 31 PHE H H 8.747 0.01 1 257 31 31 PHE HA H 5.46 0.01 1 258 31 31 PHE HB2 H 2.646 0.01 1 259 31 31 PHE HB3 H 2.646 0.01 1 260 31 31 PHE HD1 H 6.986 0.01 1 261 31 31 PHE HD2 H 6.986 0.01 1 262 31 31 PHE HE1 H 7.196 0.01 1 263 31 31 PHE HE2 H 7.196 0.01 1 264 31 31 PHE C C 174.796 0.1 1 265 31 31 PHE CA C 55.145 0.1 1 266 31 31 PHE CB C 43.415 0.1 1 267 31 31 PHE N N 121.902 0.1 1 268 32 32 VAL H H 9.059 0.01 1 269 32 32 VAL HA H 3.881 0.01 1 270 32 32 VAL HB H 2.239 0.01 1 271 32 32 VAL HG1 H 0.732 0.01 1 272 32 32 VAL HG2 H 0.683 0.01 1 273 32 32 VAL C C 175.367 0.1 1 274 32 32 VAL CA C 63.634 0.1 1 275 32 32 VAL CB C 31.093 0.1 1 276 32 32 VAL CG1 C 21.324 0.1 1 277 32 32 VAL CG2 C 23.545 0.1 1 278 32 32 VAL N N 118.94 0.1 1 279 33 33 GLN H H 9.025 0.01 1 280 33 33 GLN HA H 4.194 0.01 1 281 33 33 GLN HB2 H 1.639 0.01 1 282 33 33 GLN HB3 H 1.639 0.01 1 283 33 33 GLN HG2 H 2.148 0.01 1 284 33 33 GLN HG3 H 2.23 0.01 1 285 33 33 GLN HE21 H 6.78 0.01 1 286 33 33 GLN HE22 H 7.479 0.01 1 287 33 33 GLN C C 175.035 0.1 1 288 33 33 GLN CA C 57.075 0.1 1 289 33 33 GLN CB C 29.838 0.1 1 290 33 33 GLN CG C 33.473 0.1 1 291 33 33 GLN N N 134.083 0.01 1 292 33 33 GLN NE2 N 112.004 0.1 1 293 34 34 SER H H 7.618 0.01 1 294 34 34 SER HA H 4.55 0.01 1 295 34 34 SER HB2 H 3.663 0.01 1 296 34 34 SER HB3 H 3.663 0.01 1 297 34 34 SER C C 171.59 0.1 1 298 34 34 SER CA C 57.603 0.1 1 299 34 34 SER CB C 65.271 0.1 1 300 34 34 SER N N 110.395 0.1 1 301 35 35 VAL H H 7.959 0.01 1 302 35 35 VAL HA H 4.504 0.01 1 303 35 35 VAL HB H 1.824 0.01 1 304 35 35 VAL HG1 H 0.714 0.01 1 305 35 35 VAL HG2 H 0.659 0.01 1 306 35 35 VAL C C 174.999 0.1 1 307 35 35 VAL CA C 60.388 0.1 1 308 35 35 VAL CB C 34.576 0.1 1 309 35 35 VAL CG1 C 22.705 0.1 1 310 35 35 VAL CG2 C 20.844 0.1 1 311 35 35 VAL N N 117.058 0.1 1 312 36 36 LYS H H 7.617 0.01 1 313 36 36 LYS HA H 4.05 0.01 1 314 36 36 LYS HB2 H 1.638 0.01 1 315 36 36 LYS HB3 H 1.638 0.01 1 316 36 36 LYS HG2 H 1.379 0.01 1 317 36 36 LYS HG3 H 1.379 0.01 1 318 36 36 LYS HE2 H 2.899 0.01 1 319 36 36 LYS HE3 H 2.899 0.01 1 320 36 36 LYS C C 178.274 0.1 1 321 36 36 LYS CA C 56.105 0.1 1 322 36 36 LYS CB C 33.047 0.1 1 323 36 36 LYS CG C 24.26 0.1 1 324 36 36 LYS CD C 28.703 0.1 1 325 36 36 LYS CE C 42.103 0.1 1 326 36 36 LYS N N 126.603 0.1 1 327 37 37 GLU H H 9.317 0.01 1 328 37 37 GLU HA H 3.995 0.01 1 329 37 37 GLU HB2 H 1.887 0.01 1 330 37 37 GLU HB3 H 1.968 0.01 1 331 37 37 GLU HG2 H 2.193 0.01 1 332 37 37 GLU HG3 H 2.231 0.01 1 333 37 37 GLU C C 176.432 0.1 1 334 37 37 GLU CA C 59.015 0.1 1 335 37 37 GLU CB C 29.089 0.1 1 336 37 37 GLU CG C 35.693 0.1 1 337 37 37 GLU N N 130.469 0.1 1 338 38 38 ASP H H 8.642 0.01 1 339 38 38 ASP HA H 4.415 0.01 1 340 38 38 ASP HB2 H 2.683 0.01 1 341 38 38 ASP HB3 H 2.864 0.01 1 342 38 38 ASP C C 175.68 0.1 1 343 38 38 ASP CA C 55.587 0.1 1 344 38 38 ASP CB C 40.259 0.1 1 345 38 38 ASP N N 122.877 0.1 1 346 39 39 GLY H H 7.632 0.01 1 347 39 39 GLY HA2 H 3.81 0.01 1 348 39 39 GLY HA3 H 4.331 0.01 1 349 39 39 GLY C C 174.062 0.1 1 350 39 39 GLY CA C 44.663 0.1 1 351 39 39 GLY N N 105.111 0.1 1 352 40 40 ALA H H 8.771 0.01 1 353 40 40 ALA HA H 3.837 0.01 1 354 40 40 ALA HB H 1.391 0.01 1 355 40 40 ALA C C 180.754 0.1 1 356 40 40 ALA CA C 55.787 0.1 1 357 40 40 ALA CB C 19.008 0.1 1 358 40 40 ALA N N 120.295 0.1 1 359 41 41 ALA H H 7.824 0.01 1 360 41 41 ALA HA H 3.944 0.01 1 361 41 41 ALA HB H 1.348 0.01 1 362 41 41 ALA C C 178.588 0.1 1 363 41 41 ALA CA C 55.532 0.1 1 364 41 41 ALA CB C 18.527 0.1 1 365 41 41 ALA N N 120.646 0.1 1 366 42 42 MET H H 9.192 0.01 1 367 42 42 MET HA H 4.039 0.01 1 368 42 42 MET HB2 H 2.572 0.01 1 369 42 42 MET HB3 H 2.709 0.01 1 370 42 42 MET HG2 H 2.116 0.01 1 371 42 42 MET HG3 H 2.116 0.01 1 372 42 42 MET C C 180.957 0.1 1 373 42 42 MET CA C 59.355 0.1 1 374 42 42 MET CB C 31.614 0.1 1 375 42 42 MET CE C 21.182 0.1 1 376 42 42 MET N N 121.326 0.1 1 377 43 43 ARG H H 8.373 0.01 1 378 43 43 ARG HA H 3.972 0.01 1 379 43 43 ARG HB2 H 1.815 0.01 1 380 43 43 ARG HB3 H 1.815 0.01 1 381 43 43 ARG HD2 H 3.012 0.01 1 382 43 43 ARG HD3 H 3.172 0.01 1 383 43 43 ARG HE H 7.094 0.01 1 384 43 43 ARG C C 177.712 0.1 1 385 43 43 ARG CA C 59.727 0.1 1 386 43 43 ARG CB C 30.107 0.1 1 387 43 43 ARG CG C 27.868 0.1 1 388 43 43 ARG CD C 43.421 0.1 1 389 43 43 ARG N N 119.718 0.01 1 390 43 43 ARG NE N 119.876 0.1 1 391 44 44 ALA H H 7.612 0.01 1 392 44 44 ALA HA H 4.36 0.01 1 393 44 44 ALA HB H 1.483 0.01 1 394 44 44 ALA C C 177.4 0.1 1 395 44 44 ALA CA C 52.616 0.1 1 396 44 44 ALA CB C 20.455 0.1 1 397 44 44 ALA N N 118.971 0.1 1 398 45 45 GLY H H 7.688 0.01 1 399 45 45 GLY HA2 H 3.699 0.01 1 400 45 45 GLY HA3 H 4.284 0.01 1 401 45 45 GLY C C 175.385 0.1 1 402 45 45 GLY CA C 45.256 0.1 1 403 45 45 GLY N N 103.874 0.1 1 404 46 46 VAL H H 7.868 0.01 1 405 46 46 VAL HA H 3.539 0.01 1 406 46 46 VAL HB H 1.565 0.01 1 407 46 46 VAL HG1 H 0.829 0.01 1 408 46 46 VAL HG2 H 0.829 0.01 1 409 46 46 VAL C C 173.729 0.1 1 410 46 46 VAL CA C 63.759 0.1 1 411 46 46 VAL CB C 31.221 0.1 1 412 46 46 VAL CG1 C 22.815 0.1 1 413 46 46 VAL CG2 C 22.815 0.1 1 414 46 46 VAL N N 122.592 0.1 1 415 47 47 GLN H H 8.72 0.01 1 416 47 47 GLN HA H 4.603 0.01 1 417 47 47 GLN HB2 H 1.938 0.01 1 418 47 47 GLN HB3 H 1.938 0.01 1 419 47 47 GLN HG2 H 2.256 0.01 1 420 47 47 GLN HG3 H 2.138 0.01 1 421 47 47 GLN HE21 H 6.707 0.01 1 422 47 47 GLN HE22 H 7.407 0.01 1 423 47 47 GLN C C 175.513 0.1 1 424 47 47 GLN CA C 53.833 0.1 1 425 47 47 GLN CB C 31.709 0.1 1 426 47 47 GLN CG C 33.941 0.1 1 427 47 47 GLN N N 125.735 0.1 1 428 47 47 GLN NE2 N 112.102 0.1 1 429 48 48 THR H H 8.5 0.01 1 430 48 48 THR HA H 3.905 0.01 1 431 48 48 THR HB H 3.386 0.01 1 432 48 48 THR HG2 H 1.103 0.01 1 433 48 48 THR C C 175.623 0.1 1 434 48 48 THR CA C 65.52 0.1 1 435 48 48 THR CB C 68.373 0.1 1 436 48 48 THR CG2 C 22.299 0.1 1 437 48 48 THR N N 118.15 0.1 1 438 49 49 GLY H H 9.16 0.01 1 439 49 49 GLY HA2 H 3.528 0.01 1 440 49 49 GLY HA3 H 4.336 0.01 1 441 49 49 GLY C C 174.481 0.1 1 442 49 49 GLY CA C 44.9 0.1 1 443 49 49 GLY N N 115.8 0.1 1 444 50 50 ASP H H 7.944 0.01 1 445 50 50 ASP HA H 4.592 0.01 1 446 50 50 ASP HB2 H 2.158 0.01 1 447 50 50 ASP HB3 H 2.591 0.01 1 448 50 50 ASP C C 175.628 0.1 1 449 50 50 ASP CA C 56.184 0.1 1 450 50 50 ASP CB C 40.804 0.1 1 451 50 50 ASP N N 122.618 0.1 1 452 51 51 ARG H H 8.966 0.01 1 453 51 51 ARG HA H 4.482 0.01 1 454 51 51 ARG HB2 H 1.775 0.01 1 455 51 51 ARG HB3 H 1.7 0.01 1 456 51 51 ARG HG2 H 1.333 0.01 1 457 51 51 ARG HG3 H 1.333 0.01 1 458 51 51 ARG HD2 H 3.073 0.01 1 459 51 51 ARG HD3 H 2.998 0.01 1 460 51 51 ARG HE H 7.158 0.01 1 461 51 51 ARG C C 176.238 0.1 1 462 51 51 ARG CA C 55.539 0.1 1 463 51 51 ARG CB C 32.263 0.1 1 464 51 51 ARG CG C 27.966 0.1 1 465 51 51 ARG CD C 43.75 0.1 1 466 51 51 ARG N N 122.543 0.1 1 467 51 51 ARG NE N 119.912 0.1 1 468 52 52 ILE H H 8.586 0.01 1 469 52 52 ILE HA H 3.867 0.01 1 470 52 52 ILE HB H 1.511 0.01 1 471 52 52 ILE HG12 H 1.384 0.01 1 472 52 52 ILE HG13 H 1.384 0.01 1 473 52 52 ILE HG2 H 0.481 0.01 1 474 52 52 ILE HD1 H 0.477 0.01 1 475 52 52 ILE C C 173.654 0.1 1 476 52 52 ILE CA C 62.065 0.1 1 477 52 52 ILE CB C 36.865 0.1 1 478 52 52 ILE CG1 C 27.434 0.1 1 479 52 52 ILE CG2 C 18.712 0.1 1 480 52 52 ILE CD1 C 13.542 0.1 1 481 52 52 ILE N N 124.002 0.1 1 482 53 53 ILE H H 8.776 0.01 1 483 53 53 ILE HA H 4.1 0.01 1 484 53 53 ILE HB H 1.491 0.01 1 485 53 53 ILE HG12 H 1.227 0.01 1 486 53 53 ILE HG13 H 1.064 0.01 1 487 53 53 ILE HG2 H 0.723 0.01 1 488 53 53 ILE HD1 H 0.447 0.01 1 489 53 53 ILE C C 176.794 0.1 1 490 53 53 ILE CA C 60.171 0.1 1 491 53 53 ILE CB C 37.927 0.1 1 492 53 53 ILE CG1 C 26.869 0.1 1 493 53 53 ILE CG2 C 17.127 0.1 1 494 53 53 ILE CD1 C 10.28 0.1 1 495 53 53 ILE N N 126.537 0.1 1 496 54 54 LYS H H 7.627 0.01 1 497 54 54 LYS HA H 5.293 0.01 1 498 54 54 LYS HB2 H 1.309 0.01 1 499 54 54 LYS HB3 H 1.541 0.01 1 500 54 54 LYS HG2 H 1.099 0.01 1 501 54 54 LYS HG3 H 1.099 0.01 1 502 54 54 LYS HD2 H 1.323 0.01 1 503 54 54 LYS HD3 H 1.323 0.01 1 504 54 54 LYS HE2 H 2.698 0.01 1 505 54 54 LYS HE3 H 2.698 0.01 1 506 54 54 LYS C C 174.984 0.1 1 507 54 54 LYS CA C 54.78 0.1 1 508 54 54 LYS CB C 38.247 0.1 1 509 54 54 LYS CG C 25.585 0.1 1 510 54 54 LYS CE C 42.067 0.1 1 511 54 54 LYS N N 115.096 0.1 1 512 55 55 VAL H H 8.364 0.01 1 513 55 55 VAL HA H 4.255 0.01 1 514 55 55 VAL HB H 1.721 0.01 1 515 55 55 VAL HG1 H 0.66 0.01 1 516 55 55 VAL HG2 H 0.556 0.01 1 517 55 55 VAL C C 175.376 0.1 1 518 55 55 VAL CA C 61.269 0.1 1 519 55 55 VAL CB C 33.196 0.1 1 520 55 55 VAL CG1 C 21.741 0.1 1 521 55 55 VAL CG2 C 21.741 0.1 1 522 55 55 VAL N N 119.554 0.1 1 523 56 56 ASN H H 9.784 0.01 1 524 56 56 ASN HA H 4.355 0.01 1 525 56 56 ASN HB2 H 2.958 0.01 1 526 56 56 ASN HB3 H 2.958 0.01 1 527 56 56 ASN HD21 H 7.596 0.01 1 528 56 56 ASN HD22 H 6.859 0.01 1 529 56 56 ASN C C 175.257 0.1 1 530 56 56 ASN CA C 54.5 0.1 1 531 56 56 ASN CB C 36.746 0.1 1 532 56 56 ASN N N 125.877 0.1 1 533 56 56 ASN ND2 N 115.27 0.1 1 534 57 57 GLY H H 8.294 0.01 1 535 57 57 GLY HA2 H 3.503 0.01 1 536 57 57 GLY HA3 H 4.178 0.01 1 537 57 57 GLY C C 173.826 0.1 1 538 57 57 GLY CA C 45.376 0.1 1 539 57 57 GLY N N 103.59 0.1 1 540 58 58 THR H H 8.161 0.01 1 541 58 58 THR HA H 4.128 0.01 1 542 58 58 THR HB H 4.112 0.01 1 543 58 58 THR HG2 H 1.074 0.01 1 544 58 58 THR C C 173.649 0.1 1 545 58 58 THR CA C 62.565 0.1 1 546 58 58 THR CB C 69.661 0.1 1 547 58 58 THR CG2 C 21.318 0.1 1 548 58 58 THR N N 120.37 0.1 1 549 59 59 LEU H H 8.892 0.01 1 550 59 59 LEU HA H 4.366 0.01 1 551 59 59 LEU HB2 H 1.755 0.01 1 552 59 59 LEU HB3 H 1.552 0.01 1 553 59 59 LEU HD1 H 0.939 0.01 1 554 59 59 LEU HD2 H 0.939 0.01 1 555 59 59 LEU C C 177.498 0.1 1 556 59 59 LEU CA C 56.443 0.1 1 557 59 59 LEU CB C 42.72 0.1 1 558 59 59 LEU N N 129.94 0.1 1 559 65 65 HIS HA H 3.964 0.01 1 560 65 65 HIS HB2 H 3.556 0.01 1 561 65 65 HIS HB3 H 2.876 0.01 1 562 65 65 HIS CA C 60.131 0.1 1 563 65 65 HIS CB C 28.046 0.1 1 564 66 66 LEU H H 7.345 0.01 1 565 66 66 LEU HA H 3.815 0.01 1 566 66 66 LEU HB2 H 1.245 0.01 1 567 66 66 LEU HB3 H 1.573 0.01 1 568 66 66 LEU HG H 0.824 0.01 1 569 66 66 LEU HD1 H 0.68 0.01 1 570 66 66 LEU HD2 H 0.736 0.01 1 571 66 66 LEU C C 179.839 0.1 1 572 66 66 LEU CA C 57.555 0.1 1 573 66 66 LEU CB C 40.759 0.1 1 574 66 66 LEU CG C 26.254 0.1 1 575 66 66 LEU CD1 C 22.948 0.1 1 576 66 66 LEU CD2 C 24.826 0.1 1 577 66 66 LEU N N 120.222 0.1 1 578 67 67 GLU H H 7.643 0.01 1 579 67 67 GLU HA H 3.94 0.01 1 580 67 67 GLU HB2 H 2.109 0.01 1 581 67 67 GLU HB3 H 1.985 0.01 1 582 67 67 GLU HG2 H 2.215 0.01 1 583 67 67 GLU HG3 H 2.215 0.01 1 584 67 67 GLU C C 179.12 0.1 1 585 67 67 GLU CA C 58.532 0.1 1 586 67 67 GLU CB C 29.457 0.1 1 587 67 67 GLU CG C 35.859 0.1 1 588 67 67 GLU N N 119.54 0.1 1 589 68 68 VAL H H 7.735 0.01 1 590 68 68 VAL HA H 3.464 0.01 1 591 68 68 VAL HB H 1.998 0.01 1 592 68 68 VAL HG1 H 0.758 0.01 1 593 68 68 VAL HG2 H 0.922 0.01 1 594 68 68 VAL C C 177.284 0.1 1 595 68 68 VAL CA C 67.385 0.1 1 596 68 68 VAL CB C 31.196 0.1 1 597 68 68 VAL CG1 C 21.345 0.1 1 598 68 68 VAL CG2 C 21.345 0.1 1 599 68 68 VAL N N 118.539 0.1 1 600 69 69 VAL H H 8.184 0.01 1 601 69 69 VAL HA H 3.446 0.01 1 602 69 69 VAL HB H 2.023 0.01 1 603 69 69 VAL HG1 H 1.033 0.01 1 604 69 69 VAL HG2 H 0.949 0.01 1 605 69 69 VAL C C 177.094 0.1 1 606 69 69 VAL CA C 67.21 0.1 1 607 69 69 VAL CB C 31.316 0.1 1 608 69 69 VAL CG1 C 19.622 0.1 1 609 69 69 VAL CG2 C 20.68 0.1 1 610 69 69 VAL N N 119.425 0.1 1 611 70 70 LYS H H 7.213 0.01 1 612 70 70 LYS HA H 3.839 0.01 1 613 70 70 LYS HB2 H 1.81 0.01 1 614 70 70 LYS HB3 H 1.81 0.01 1 615 70 70 LYS HG2 H 1.283 0.01 1 616 70 70 LYS HG3 H 1.512 0.01 1 617 70 70 LYS HD2 H 1.57 0.01 1 618 70 70 LYS HD3 H 1.57 0.01 1 619 70 70 LYS HE2 H 2.83 0.01 1 620 70 70 LYS HE3 H 2.83 0.01 1 621 70 70 LYS C C 179.342 0.1 1 622 70 70 LYS CA C 59.691 0.1 1 623 70 70 LYS CB C 32.202 0.1 1 624 70 70 LYS CG C 24.923 0.1 1 625 70 70 LYS CD C 29.063 0.1 1 626 70 70 LYS CE C 41.756 0.1 1 627 70 70 LYS N N 118.858 0.1 1 628 71 71 LEU H H 7.565 0.01 1 629 71 71 LEU HA H 3.975 0.01 1 630 71 71 LEU HB2 H 1.286 0.01 1 631 71 71 LEU HB3 H 1.847 0.01 1 632 71 71 LEU HD1 H 0.752 0.01 1 633 71 71 LEU HD2 H 0.752 0.01 1 634 71 71 LEU C C 180.041 0.1 1 635 71 71 LEU CA C 57.694 0.1 1 636 71 71 LEU CB C 42.434 0.1 1 637 71 71 LEU N N 118.191 0.1 1 638 72 72 ILE H H 8.207 0.01 1 639 72 72 ILE HA H 3.243 0.01 1 640 72 72 ILE HB H 1.744 0.01 1 641 72 72 ILE HG2 H 0.243 0.01 1 642 72 72 ILE HD1 H 0.54 0.01 1 643 72 72 ILE CA C 65.444 0.1 1 644 72 72 ILE CB C 37.851 0.1 1 645 73 73 LYS H H 7.648 0.01 1 646 73 73 LYS HA H 4.289 0.01 1 647 73 73 LYS HB2 H 1.76 0.01 1 648 73 73 LYS HB3 H 2.034 0.01 1 649 73 73 LYS HG2 H 1.432 0.01 1 650 73 73 LYS HG3 H 1.432 0.01 1 651 73 73 LYS HD2 H 1.669 0.01 1 652 73 73 LYS HD3 H 1.669 0.01 1 653 73 73 LYS HE2 H 2.908 0.01 1 654 73 73 LYS HE3 H 3.01 0.01 1 655 73 73 LYS C C 177.041 0.1 1 656 73 73 LYS CA C 57.488 0.1 1 657 73 73 LYS CB C 32.019 0.1 1 658 73 73 LYS CG C 25.997 0.1 1 659 73 73 LYS CD C 29.621 0.1 1 660 73 73 LYS CE C 41.989 0.1 1 661 73 73 LYS N N 113.423 0.1 1 662 74 74 SER H H 7.376 0.01 1 663 74 74 SER HA H 4.215 0.01 1 664 74 74 SER HB2 H 3.926 0.01 1 665 74 74 SER HB3 H 3.926 0.01 1 666 74 74 SER C C 174.129 0.1 1 667 74 74 SER CA C 60.606 0.1 1 668 74 74 SER CB C 63.933 0.1 1 669 74 74 SER N N 114.782 0.1 1 670 75 75 GLY H H 7.745 0.01 1 671 75 75 GLY HA2 H 3.889 0.01 1 672 75 75 GLY HA3 H 4.491 0.01 1 673 75 75 GLY C C 173.133 0.1 1 674 75 75 GLY CA C 44.39 0.1 1 675 75 75 GLY N N 109.492 0.1 1 676 76 76 SER H H 8.703 0.01 1 677 76 76 SER HA H 4.259 0.01 1 678 76 76 SER HB2 H 3.896 0.01 1 679 76 76 SER HB3 H 3.896 0.01 1 680 76 76 SER C C 173.133 0.1 1 681 76 76 SER CA C 59.867 0.1 1 682 76 76 SER CB C 63.862 0.1 1 683 76 76 SER N N 113.78 0.1 1 684 77 77 TYR H H 7.677 0.01 1 685 77 77 TYR HA H 5.587 0.01 1 686 77 77 TYR HB2 H 2.795 0.01 1 687 77 77 TYR HB3 H 2.924 0.01 1 688 77 77 TYR HD1 H 7.211 0.01 1 689 77 77 TYR HD2 H 7.211 0.01 1 690 77 77 TYR HE1 H 6.859 0.01 1 691 77 77 TYR HE2 H 6.859 0.01 1 692 77 77 TYR C C 174.346 0.1 1 693 77 77 TYR CA C 55.644 0.1 1 694 77 77 TYR CB C 41.114 0.1 1 695 77 77 TYR N N 117.322 0.1 1 696 78 78 VAL H H 9.096 0.01 1 697 78 78 VAL HA H 4.689 0.01 1 698 78 78 VAL HB H 1.69 0.01 1 699 78 78 VAL HG1 H 0.447 0.01 1 700 78 78 VAL HG2 H 0.686 0.01 1 701 78 78 VAL C C 171.135 0.1 1 702 78 78 VAL CA C 59.375 0.1 1 703 78 78 VAL CB C 34.661 0.1 1 704 78 78 VAL CG1 C 20.163 0.1 1 705 78 78 VAL CG2 C 23.53 0.1 1 706 78 78 VAL N N 121.271 0.1 1 707 79 79 ALA H H 8.436 0.01 1 708 79 79 ALA HA H 5.115 0.01 1 709 79 79 ALA HB H 1.234 0.01 1 710 79 79 ALA C C 176.666 0.1 1 711 79 79 ALA CA C 49.947 0.1 1 712 79 79 ALA CB C 19.698 0.1 1 713 79 79 ALA N N 129.769 0.1 1 714 80 80 LEU H H 9.374 0.01 1 715 80 80 LEU HA H 4.988 0.01 1 716 80 80 LEU HB2 H 1.4 0.01 1 717 80 80 LEU HB3 H 1.4 0.01 1 718 80 80 LEU HG H 1.373 0.01 1 719 80 80 LEU HD1 H 0.627 0.01 1 720 80 80 LEU HD2 H 0.564 0.01 1 721 80 80 LEU C C 175.795 0.1 1 722 80 80 LEU CA C 53.241 0.1 1 723 80 80 LEU CB C 45.527 0.1 1 724 80 80 LEU CD1 C 25.682 0.1 1 725 80 80 LEU CD2 C 25.682 0.1 1 726 80 80 LEU N N 127.62 0.1 1 727 81 81 THR H H 8.601 0.01 1 728 81 81 THR HA H 5.169 0.01 1 729 81 81 THR HB H 3.778 0.01 1 730 81 81 THR HG2 H 1.002 0.01 1 731 81 81 THR C C 174.439 0.1 1 732 81 81 THR CA C 62.709 0.1 1 733 81 81 THR CB C 68.445 0.1 1 734 81 81 THR CG2 C 20.775 0.1 1 735 81 81 THR N N 121.58 0.1 1 736 82 82 VAL H H 9.252 0.01 1 737 82 82 VAL HA H 5.515 0.01 1 738 82 82 VAL HB H 1.933 0.01 1 739 82 82 VAL HG1 H 0.718 0.01 1 740 82 82 VAL HG2 H 0.671 0.01 1 741 82 82 VAL C C 174.31 0.1 1 742 82 82 VAL CA C 58.008 0.1 1 743 82 82 VAL CB C 36.251 0.1 1 744 82 82 VAL CG1 C 17.765 0.1 1 745 82 82 VAL CG2 C 21.881 0.1 1 746 82 82 VAL N N 120.522 0.1 1 747 83 83 GLN H H 8.825 0.01 1 748 83 83 GLN HA H 5.077 0.01 1 749 83 83 GLN HB2 H 1.725 0.01 1 750 83 83 GLN HB3 H 1.911 0.01 1 751 83 83 GLN HG2 H 2.125 0.01 1 752 83 83 GLN HG3 H 2.125 0.01 1 753 83 83 GLN HE21 H 6.826 0.01 1 754 83 83 GLN HE22 H 7.531 0.01 1 755 83 83 GLN C C 175.332 0.1 1 756 83 83 GLN CA C 54.125 0.1 1 757 83 83 GLN CB C 32.801 0.1 1 758 83 83 GLN CG C 34.171 0.1 1 759 83 83 GLN N N 119.507 0.1 1 760 83 83 GLN NE2 N 111.401 0.1 1 761 84 84 GLY H H 8.646 0.01 1 762 84 84 GLY HA2 H 4.035 0.01 1 763 84 84 GLY HA3 H 4.386 0.01 1 764 84 84 GLY C C 172.293 0.1 1 765 84 84 GLY CA C 45.349 0.1 1 766 84 84 GLY N N 113.005 0.1 1 767 85 85 ARG H H 8.629 0.01 1 768 85 85 ARG HA H 4.509 0.01 1 769 85 85 ARG HG2 H 1.613 0.01 1 770 85 85 ARG HG3 H 1.613 0.01 1 771 85 85 ARG HD2 H 3.556 0.01 1 772 85 85 ARG HD3 H 3.835 0.01 1 773 85 85 ARG HE H 7.192 0.01 1 774 85 85 ARG C C 173.291 0.1 1 775 85 85 ARG CA C 54.494 0.1 1 776 85 85 ARG CB C 29.751 0.1 1 777 85 85 ARG N N 121.422 0.1 1 778 85 85 ARG NE N 120.4 0.1 1 779 87 87 PRO HA H 4.339 0.01 1 780 87 87 PRO HB2 H 1.879 0.01 1 781 87 87 PRO HB3 H 2.2 0.01 1 782 87 87 PRO HG2 H 2.009 0.01 1 783 87 87 PRO HG3 H 2.009 0.01 1 784 87 87 PRO HD2 H 3.599 0.01 1 785 87 87 PRO HD3 H 3.642 0.01 1 786 87 87 PRO C C 177.485 0.1 1 787 87 87 PRO CA C 63.44 0.1 1 788 87 87 PRO CB C 31.873 0.1 1 789 87 87 PRO CG C 27.456 0.1 1 790 87 87 PRO CD C 50.873 0.1 1 791 88 88 GLY H H 8.594 0.01 1 792 88 88 GLY HA2 H 3.796 0.01 1 793 88 88 GLY HA3 H 3.969 0.01 1 794 88 88 GLY C C 173.571 0.1 1 795 88 88 GLY CA C 45.352 0.1 1 796 88 88 GLY N N 110.895 0.1 1 797 89 89 SER H H 7.784 0.01 1 798 89 89 SER C C 178.668 0.1 1 799 89 89 SER CA C 60.055 0.1 1 800 89 89 SER CB C 64.934 0.1 1 801 89 89 SER N N 121.177 0.1 1 stop_ save_