data_18559 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the PHD domain of human MLL5. Northeast structural genomics consortium target HR6512A. ; _BMRB_accession_number 18559 _BMRB_flat_file_name bmr18559.str _Entry_type original _Submission_date 2012-06-29 _Accession_date 2012-06-29 _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 Lemak Alexander . . 2 Yee Adelinda . . 3 Houliston Scott . . 4 Garcia Maite . . 5 Wu Hong . . 6 Min Jinrong . . 7 Arrowsmith Cheryl . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 410 "13C chemical shifts" 298 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-19 update BMRB 'update entry citation' 2012-07-31 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18560 hs356_22_132 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure and histone binding of the PHD domain of human MLL5.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24130829 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lemak Alexander . . 2 Yee Adelinda . . 3 Wu Hong . . 4 Yap Damian . . 5 Zeng Hong . . 6 Dombrovski Ludmila . . 7 Houliston Scott . . 8 Aparicio Samuel . . 9 Arrowsmith Cheryl H. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 8 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e77020 _Page_last e77020 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MLL5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MLL5 $MLL5 'ZINC ION_1' $entity_ZN 'ZINC ION_2' $entity_ZN 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_MLL5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MLL5 _Molecular_mass 9318.508 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; MHHHHHHSSGRENLYFQGSE DGSYGTDVTRCICGFTHDDG YMICCDKCSVWQHIDCMGID RQHIPDTYLCERCQPRNLDK ERAVLLQRRKRENMSDGD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 HIS 3 3 HIS 4 4 HIS 5 5 HIS 6 6 HIS 7 7 HIS 8 8 SER 9 9 SER 10 10 GLY 11 11 ARG 12 12 GLU 13 13 ASN 14 14 LEU 15 15 TYR 16 16 PHE 17 17 GLN 18 18 GLY 19 19 SER 20 20 GLU 21 21 ASP 22 22 GLY 23 23 SER 24 24 TYR 25 25 GLY 26 26 THR 27 27 ASP 28 28 VAL 29 29 THR 30 30 ARG 31 31 CYS 32 32 ILE 33 33 CYS 34 34 GLY 35 35 PHE 36 36 THR 37 37 HIS 38 38 ASP 39 39 ASP 40 40 GLY 41 41 TYR 42 42 MET 43 43 ILE 44 44 CYS 45 45 CYS 46 46 ASP 47 47 LYS 48 48 CYS 49 49 SER 50 50 VAL 51 51 TRP 52 52 GLN 53 53 HIS 54 54 ILE 55 55 ASP 56 56 CYS 57 57 MET 58 58 GLY 59 59 ILE 60 60 ASP 61 61 ARG 62 62 GLN 63 63 HIS 64 64 ILE 65 65 PRO 66 66 ASP 67 67 THR 68 68 TYR 69 69 LEU 70 70 CYS 71 71 GLU 72 72 ARG 73 73 CYS 74 74 GLN 75 75 PRO 76 76 ARG 77 77 ASN 78 78 LEU 79 79 ASP 80 80 LYS 81 81 GLU 82 82 ARG 83 83 ALA 84 84 VAL 85 85 LEU 86 86 LEU 87 87 GLN 88 88 ARG 89 89 ARG 90 90 LYS 91 91 ARG 92 92 GLU 93 93 ASN 94 94 MET 95 95 SER 96 96 ASP 97 97 GLY 98 98 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LV9 "Solution Nmr Structure Of The Phd Domain Of Human Mll5, Northeast Structural Genomics Consortium Target Hr6512a" 100.00 98 100.00 100.00 1.57e-65 PDB 4L58 "Crystal Structure Of The Mll5 Phd Finger In Complex With H3k4me3" 66.33 69 100.00 100.00 1.67e-39 DBJ BAE28389 "unnamed protein product [Mus musculus]" 81.63 781 97.50 98.75 1.91e-50 DBJ BAE35839 "unnamed protein product [Mus musculus]" 81.63 591 98.75 100.00 3.34e-51 DBJ BAE43262 "unnamed protein product [Mus musculus]" 81.63 377 98.75 100.00 7.62e-53 DBJ BAE88379 "unnamed protein product [Macaca fascicularis]" 78.57 99 100.00 100.00 1.11e-49 EMBL CAH93210 "hypothetical protein [Pongo abelii]" 81.63 495 100.00 100.00 7.84e-51 GB AAD04721 "unknown [Homo sapiens]" 81.63 574 100.00 100.00 8.64e-51 GB AAF75564 "HDCMC04P [Homo sapiens]" 81.63 453 100.00 100.00 4.40e-51 GB AAH01296 "MLL5 protein, partial [Homo sapiens]" 81.63 494 100.00 100.00 6.46e-51 GB AAH36286 "Mll5 protein, partial [Mus musculus]" 81.63 494 98.75 100.00 9.28e-52 GB AAH62583 "MLL5 protein [Homo sapiens]" 81.63 609 100.00 100.00 2.67e-52 REF NP_001075920 "histone-lysine N-methyltransferase 2E [Bos taurus]" 81.63 1859 98.75 100.00 5.46e-51 REF NP_001094321 "histone-lysine N-methyltransferase 2E [Rattus norvegicus]" 81.63 1856 98.75 100.00 7.21e-51 REF NP_061152 "histone-lysine N-methyltransferase 2E [Homo sapiens]" 81.63 1858 100.00 100.00 1.90e-51 REF NP_081260 "histone-lysine N-methyltransferase 2E [Mus musculus]" 81.63 1868 98.75 100.00 5.48e-51 REF NP_891847 "histone-lysine N-methyltransferase 2E [Homo sapiens]" 81.63 1858 100.00 100.00 1.90e-51 SP Q3UG20 "RecName: Full=Histone-lysine N-methyltransferase 2E; Short=Lysine N-methyltransferase 2E; AltName: Full=Myeloid/lymphoid or mix" 81.63 1868 98.75 100.00 5.48e-51 SP Q8IZD2 "RecName: Full=Histone-lysine N-methyltransferase 2E; Short=Lysine N-methyltransferase 2E; AltName: Full=Myeloid/lymphoid or mix" 81.63 1858 100.00 100.00 1.90e-51 TPG DAA30676 "TPA: myeloid/lymphoid or mixed-lineage leukemia 5 [Bos taurus]" 81.63 1859 98.75 100.00 5.46e-51 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MLL5 Humans 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 $MLL5 'recombinant technology' . Escherichia coli . pET28b $entity_ZN 'recombinant technology' . Escherichia coli . pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MLL5 0.5 mM '[U-13C; U-15N]' TRIS 10 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' ZnSO4 10 uM 'natural abundance' DTT 1 mM 'natural abundance' NaN3 0.01 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_FMC _Saveframe_category software _Name FMC _Version . loop_ _Vendor _Address _Electronic_address 'Lemak,Steren,Llinas, Arrowsmith' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task validation stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_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' 300 . mM pH 7.0 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D (H)CCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MLL5 _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 21 21 ASP HA H 4.563 0.005 1 2 21 21 ASP HB2 H 2.642 0.005 2 3 21 21 ASP HB3 H 2.642 0.005 2 4 21 21 ASP C C 176.724 0.05 1 5 21 21 ASP CA C 54.565 0.05 1 6 21 21 ASP CB C 41.190 0.05 1 7 22 22 GLY H H 8.210 0.005 1 8 22 22 GLY HA2 H 3.868 0.005 2 9 22 22 GLY HA3 H 3.868 0.005 2 10 22 22 GLY C C 174.109 0.05 1 11 22 22 GLY CA C 45.276 0.05 1 12 22 22 GLY N N 108.824 0.03 1 13 23 23 SER H H 8.005 0.005 1 14 23 23 SER N N 112.987 0.03 1 15 26 26 THR HA H 4.272 0.005 1 16 26 26 THR HB H 4.181 0.005 1 17 26 26 THR HG2 H 1.141 0.005 1 18 26 26 THR C C 174.409 0.05 1 19 26 26 THR CA C 61.865 0.05 1 20 26 26 THR CB C 69.765 0.05 1 21 26 26 THR CG2 C 21.590 0.05 1 22 27 27 ASP H H 8.318 0.005 1 23 27 27 ASP HA H 4.712 0.005 1 24 27 27 ASP HB2 H 2.598 0.005 2 25 27 27 ASP HB3 H 2.522 0.005 2 26 27 27 ASP C C 175.798 0.05 1 27 27 27 ASP CA C 54.429 0.05 1 28 27 27 ASP CB C 41.299 0.05 1 29 27 27 ASP N N 122.453 0.03 1 30 28 28 VAL H H 8.678 0.005 1 31 28 28 VAL HA H 4.185 0.005 1 32 28 28 VAL HB H 2.153 0.005 1 33 28 28 VAL HG1 H 0.844 0.005 2 34 28 28 VAL HG2 H 0.887 0.005 2 35 28 28 VAL C C 175.117 0.05 1 36 28 28 VAL CA C 62.165 0.05 1 37 28 28 VAL CB C 33.754 0.05 1 38 28 28 VAL CG1 C 21.263 0.05 2 39 28 28 VAL CG2 C 20.828 0.05 2 40 28 28 VAL N N 121.653 0.03 1 41 29 29 THR H H 8.270 0.005 1 42 29 29 THR HA H 4.785 0.005 1 43 29 29 THR HB H 3.800 0.005 1 44 29 29 THR HG2 H 0.780 0.005 1 45 29 29 THR C C 173.592 0.05 1 46 29 29 THR CA C 61.934 0.05 1 47 29 29 THR CB C 69.275 0.05 1 48 29 29 THR CG2 C 20.936 0.05 1 49 29 29 THR N N 122.861 0.03 1 50 30 30 ARG H H 8.674 0.005 1 51 30 30 ARG HA H 4.215 0.005 1 52 30 30 ARG HB2 H 1.865 0.005 2 53 30 30 ARG HB3 H 1.360 0.005 2 54 30 30 ARG HD2 H 3.126 0.005 2 55 30 30 ARG HD3 H 3.126 0.005 2 56 30 30 ARG C C 171.875 0.05 1 57 30 30 ARG CA C 56.363 0.05 1 58 30 30 ARG CB C 29.627 0.05 1 59 30 30 ARG CD C 43.314 0.05 1 60 30 30 ARG N N 130.046 0.03 1 61 31 31 CYS H H 9.699 0.005 1 62 31 31 CYS HA H 4.685 0.005 1 63 31 31 CYS HB2 H 2.468 0.005 2 64 31 31 CYS HB3 H 3.328 0.005 2 65 31 31 CYS C C 176.670 0.05 1 66 31 31 CYS CA C 58.297 0.05 1 67 31 31 CYS CB C 31.438 0.05 1 68 31 31 CYS N N 129.467 0.03 1 69 32 32 ILE H H 8.339 0.005 1 70 32 32 ILE HA H 4.172 0.005 1 71 32 32 ILE HB H 1.961 0.005 1 72 32 32 ILE HG12 H 1.456 0.005 2 73 32 32 ILE HG13 H 1.456 0.005 2 74 32 32 ILE HG2 H 0.948 0.005 1 75 32 32 ILE HD1 H 0.812 0.005 1 76 32 32 ILE C C 175.689 0.05 1 77 32 32 ILE CA C 64.153 0.05 1 78 32 32 ILE CB C 38.248 0.05 1 79 32 32 ILE CG1 C 25.812 0.05 1 80 32 32 ILE CG2 C 17.559 0.05 1 81 32 32 ILE CD1 C 15.107 0.05 1 82 32 32 ILE N N 124.411 0.03 1 83 33 33 CYS H H 7.551 0.005 1 84 33 33 CYS HA H 4.357 0.005 1 85 33 33 CYS HB2 H 3.098 0.005 2 86 33 33 CYS HB3 H 3.431 0.005 2 87 33 33 CYS C C 175.144 0.05 1 88 33 33 CYS CA C 58.188 0.05 1 89 33 33 CYS CB C 31.901 0.05 1 90 33 33 CYS N N 118.895 0.03 1 91 34 34 GLY H H 7.179 0.005 1 92 34 34 GLY HA2 H 3.840 0.005 2 93 34 34 GLY HA3 H 3.606 0.005 2 94 34 34 GLY C C 173.891 0.05 1 95 34 34 GLY CA C 45.916 0.05 1 96 34 34 GLY N N 107.002 0.03 1 97 35 35 PHE H H 9.044 0.005 1 98 35 35 PHE HA H 5.116 0.005 1 99 35 35 PHE HB2 H 3.541 0.005 2 100 35 35 PHE HB3 H 3.399 0.005 2 101 35 35 PHE HD1 H 7.392 0.005 3 102 35 35 PHE HD2 H 7.392 0.005 3 103 35 35 PHE C C 178.277 0.05 1 104 35 35 PHE CA C 57.180 0.05 1 105 35 35 PHE CB C 41.272 0.05 1 106 35 35 PHE CD1 C 132.234 0.05 3 107 35 35 PHE CD2 C 132.234 0.05 3 108 35 35 PHE N N 121.857 0.03 1 109 36 36 THR H H 8.958 0.005 1 110 36 36 THR HA H 4.429 0.005 1 111 36 36 THR HB H 4.620 0.005 1 112 36 36 THR HG2 H 1.099 0.005 1 113 36 36 THR C C 174.245 0.05 1 114 36 36 THR CA C 60.789 0.05 1 115 36 36 THR CB C 69.071 0.05 1 116 36 36 THR CG2 C 21.536 0.05 1 117 36 36 THR N N 108.756 0.03 1 118 37 37 HIS H H 7.667 0.005 1 119 37 37 HIS HA H 4.524 0.005 1 120 37 37 HIS HB2 H 3.000 0.005 2 121 37 37 HIS HB3 H 3.000 0.005 2 122 37 37 HIS HD2 H 6.355 0.005 1 123 37 37 HIS C C 173.237 0.05 1 124 37 37 HIS CA C 55.818 0.05 1 125 37 37 HIS CB C 31.330 0.05 1 126 37 37 HIS CD2 C 116.675 0.05 1 127 37 37 HIS N N 118.707 0.03 1 128 38 38 ASP H H 8.625 0.005 1 129 38 38 ASP HA H 5.059 0.005 1 130 38 38 ASP HB2 H 2.730 0.005 2 131 38 38 ASP HB3 H 2.444 0.005 2 132 38 38 ASP C C 177.242 0.05 1 133 38 38 ASP CA C 52.903 0.05 1 134 38 38 ASP CB C 41.190 0.05 1 135 38 38 ASP N N 121.670 0.03 1 136 39 39 ASP H H 7.485 0.005 1 137 39 39 ASP HA H 4.685 0.005 1 138 39 39 ASP HB2 H 3.098 0.005 2 139 39 39 ASP HB3 H 2.155 0.005 2 140 39 39 ASP C C 177.078 0.05 1 141 39 39 ASP CA C 52.631 0.05 1 142 39 39 ASP CB C 42.198 0.05 1 143 39 39 ASP N N 125.960 0.03 1 144 40 40 GLY H H 9.106 0.005 1 145 40 40 GLY HA2 H 3.978 0.005 2 146 40 40 GLY HA3 H 3.381 0.005 2 147 40 40 GLY C C 173.810 0.05 1 148 40 40 GLY CA C 45.031 0.05 1 149 40 40 GLY N N 110.058 0.03 1 150 41 41 TYR H H 8.206 0.005 1 151 41 41 TYR HA H 4.739 0.005 1 152 41 41 TYR HB2 H 2.844 0.005 2 153 41 41 TYR HB3 H 2.763 0.005 2 154 41 41 TYR HD1 H 6.914 0.005 3 155 41 41 TYR HD2 H 6.914 0.005 3 156 41 41 TYR HE1 H 6.730 0.005 3 157 41 41 TYR HE2 H 6.730 0.005 3 158 41 41 TYR C C 174.027 0.05 1 159 41 41 TYR CA C 57.207 0.05 1 160 41 41 TYR CB C 39.392 0.05 1 161 41 41 TYR CD1 C 132.998 0.05 3 162 41 41 TYR CD2 C 132.998 0.05 3 163 41 41 TYR CE1 C 119.295 0.05 3 164 41 41 TYR CE2 C 119.295 0.05 3 165 41 41 TYR N N 121.891 0.03 1 166 42 42 MET H H 8.733 0.005 1 167 42 42 MET HA H 5.566 0.005 1 168 42 42 MET HB2 H 1.920 0.005 2 169 42 42 MET HB3 H 2.179 0.005 2 170 42 42 MET HG2 H 2.306 0.005 2 171 42 42 MET HG3 H 2.518 0.005 2 172 42 42 MET HE H 1.436 0.005 1 173 42 42 MET C C 174.436 0.05 1 174 42 42 MET CA C 54.156 0.05 1 175 42 42 MET CB C 35.742 0.05 1 176 42 42 MET CG C 32.078 0.05 1 177 42 42 MET CE C 15.584 0.05 1 178 42 42 MET N N 122.521 0.03 1 179 43 43 ILE H H 9.315 0.005 1 180 43 43 ILE HA H 4.514 0.005 1 181 43 43 ILE HB H 1.130 0.005 1 182 43 43 ILE HG12 H 1.268 0.005 2 183 43 43 ILE HG13 H 0.438 0.005 2 184 43 43 ILE HG2 H 0.389 0.005 1 185 43 43 ILE HD1 H -0.117 0.005 1 186 43 43 ILE C C 170.30 0.05 1 187 43 43 ILE CA C 60.068 0.05 1 188 43 43 ILE CB C 42.634 0.05 1 189 43 43 ILE CG1 C 28.196 0.05 1 190 43 43 ILE CG2 C 15.189 0.05 1 191 43 43 ILE CD1 C 12.737 0.05 1 192 43 43 ILE N N 121.329 0.03 1 193 44 44 CYS H H 7.594 0.005 1 194 44 44 CYS HA H 4.344 0.005 1 195 44 44 CYS HB2 H 1.402 0.005 2 196 44 44 CYS HB3 H -0.094 0.005 2 197 44 44 CYS C C 174.218 0.05 1 198 44 44 CYS CA C 55.954 0.05 1 199 44 44 CYS CB C 27.576 0.05 1 200 44 44 CYS N N 126.726 0.03 1 201 45 45 CYS H H 8.866 0.005 1 202 45 45 CYS HA H 4.271 0.005 1 203 45 45 CYS HB2 H 2.676 0.005 2 204 45 45 CYS HB3 H 3.239 0.005 2 205 45 45 CYS C C 177.187 0.05 1 206 45 45 CYS CA C 60.122 0.05 1 207 45 45 CYS CB C 31.077 0.05 1 208 45 45 CYS N N 129.654 0.03 1 209 46 46 ASP H H 9.532 0.005 1 210 46 46 ASP HA H 4.338 0.005 1 211 46 46 ASP HB2 H 2.627 0.005 2 212 46 46 ASP HB3 H 2.550 0.005 2 213 46 46 ASP C C 175.934 0.05 1 214 46 46 ASP CA C 57.480 0.05 1 215 46 46 ASP CB C 42.511 0.05 1 216 46 46 ASP N N 131.136 0.03 1 217 47 47 LYS H H 8.769 0.005 1 218 47 47 LYS HA H 4.419 0.005 1 219 47 47 LYS HB2 H 1.712 0.005 2 220 47 47 LYS HB3 H 2.342 0.005 2 221 47 47 LYS HG2 H 1.267 0.005 2 222 47 47 LYS HG3 H 1.267 0.005 2 223 47 47 LYS HD2 H 1.610 0.005 2 224 47 47 LYS HD3 H 1.704 0.005 2 225 47 47 LYS HE2 H 2.914 0.005 2 226 47 47 LYS HE3 H 2.914 0.005 2 227 47 47 LYS C C 177.351 0.05 1 228 47 47 LYS CA C 58.406 0.05 1 229 47 47 LYS CB C 33.999 0.05 1 230 47 47 LYS CG C 25.690 0.05 1 231 47 47 LYS CD C 29.191 0.05 1 232 47 47 LYS CE C 42.143 0.05 1 233 47 47 LYS N N 120.648 0.03 1 234 48 48 CYS H H 8.454 0.005 1 235 48 48 CYS HA H 4.859 0.005 1 236 48 48 CYS HB2 H 3.148 0.005 2 237 48 48 CYS HB3 H 2.339 0.005 2 238 48 48 CYS C C 176.261 0.05 1 239 48 48 CYS CA C 59.333 0.05 1 240 48 48 CYS CB C 31.616 0.05 1 241 48 48 CYS N N 119.797 0.03 1 242 49 49 SER H H 7.473 0.005 1 243 49 49 SER HA H 3.967 0.005 1 244 49 49 SER HB2 H 4.399 0.005 2 245 49 49 SER HB3 H 4.399 0.005 2 246 49 49 SER C C 173.510 0.05 1 247 49 49 SER CA C 61.539 0.05 1 248 49 49 SER CB C 60.040 0.05 1 249 49 49 SER N N 113.429 0.03 1 250 50 50 VAL H H 7.619 0.005 1 251 50 50 VAL HA H 4.617 0.005 1 252 50 50 VAL HB H 2.163 0.005 1 253 50 50 VAL HG1 H 1.035 0.005 2 254 50 50 VAL HG2 H 0.993 0.005 2 255 50 50 VAL C C 174.736 0.05 1 256 50 50 VAL CA C 61.825 0.05 1 257 50 50 VAL CB C 32.936 0.05 1 258 50 50 VAL CG1 C 21.890 0.05 2 259 50 50 VAL CG2 C 19.929 0.05 2 260 50 50 VAL N N 116.375 0.03 1 261 51 51 TRP H H 8.888 0.005 1 262 51 51 TRP HA H 5.068 0.005 1 263 51 51 TRP HB2 H 2.998 0.005 2 264 51 51 TRP HB3 H 2.751 0.005 2 265 51 51 TRP HD1 H 7.251 0.005 1 266 51 51 TRP HE1 H 10.263 0.005 1 267 51 51 TRP HE3 H 7.117 0.005 1 268 51 51 TRP HZ2 H 7.370 0.005 1 269 51 51 TRP HZ3 H 6.766 0.005 1 270 51 51 TRP HH2 H 7.035 0.005 1 271 51 51 TRP C C 176.043 0.05 1 272 51 51 TRP CA C 56.418 0.05 1 273 51 51 TRP CB C 30.172 0.05 1 274 51 51 TRP CD1 C 128.085 0.05 1 275 51 51 TRP CE3 C 120.114 0.05 1 276 51 51 TRP CZ2 C 115.228 0.05 1 277 51 51 TRP CZ3 C 121.097 0.05 1 278 51 51 TRP CH2 C 124.427 0.05 1 279 51 51 TRP N N 121.823 0.03 1 280 51 51 TRP NE1 N 130.821 0.03 1 281 52 52 GLN H H 9.266 0.005 1 282 52 52 GLN HA H 4.406 0.005 1 283 52 52 GLN HB2 H 2.514 0.005 2 284 52 52 GLN HB3 H 1.701 0.005 2 285 52 52 GLN HG2 H 2.037 0.005 2 286 52 52 GLN HG3 H 2.457 0.005 2 287 52 52 GLN HE21 H 8.270 0.005 2 288 52 52 GLN HE22 H 8.002 0.005 2 289 52 52 GLN C C 174.599 0.05 1 290 52 52 GLN CA C 54.102 0.05 1 291 52 52 GLN CB C 32.779 0.05 1 292 52 52 GLN CG C 35.006 0.05 1 293 52 52 GLN N N 116.664 0.03 1 294 52 52 GLN NE2 N 113.659 0.03 1 295 53 53 HIS H H 9.159 0.005 1 296 53 53 HIS HA H 4.931 0.005 1 297 53 53 HIS HB2 H 3.740 0.005 2 298 53 53 HIS HB3 H 4.145 0.005 2 299 53 53 HIS HD2 H 7.221 0.005 1 300 53 53 HIS HE1 H 6.916 0.005 1 301 53 53 HIS C C 176.534 0.05 1 302 53 53 HIS CA C 57.589 0.05 1 303 53 53 HIS CB C 30.335 0.05 1 304 53 53 HIS CD2 C 118.367 0.05 1 305 53 53 HIS CE1 C 137.966 0.05 1 306 53 53 HIS N N 122.436 0.03 1 307 54 54 ILE H H 8.850 0.005 1 308 54 54 ILE HA H 3.272 0.005 1 309 54 54 ILE HB H 1.756 0.005 1 310 54 54 ILE HG12 H 1.336 0.005 2 311 54 54 ILE HG13 H 0.726 0.005 2 312 54 54 ILE HG2 H 0.669 0.005 1 313 54 54 ILE HD1 H 0.690 0.005 1 314 54 54 ILE C C 177.323 0.05 1 315 54 54 ILE CA C 66.660 0.05 1 316 54 54 ILE CB C 37.840 0.05 1 317 54 54 ILE CG1 C 30.907 0.05 1 318 54 54 ILE CG2 C 16.932 0.05 1 319 54 54 ILE CD1 C 13.990 0.05 1 320 54 54 ILE N N 126.794 0.03 1 321 55 55 ASP H H 9.953 0.005 1 322 55 55 ASP HA H 4.426 0.005 1 323 55 55 ASP HB2 H 2.642 0.005 2 324 55 55 ASP HB3 H 2.247 0.005 2 325 55 55 ASP C C 180.347 0.05 1 326 55 55 ASP CA C 56.935 0.05 1 327 55 55 ASP CB C 40.972 0.05 1 328 55 55 ASP N N 118.043 0.03 1 329 56 56 CYS H H 6.866 0.005 1 330 56 56 CYS HA H 3.766 0.005 1 331 56 56 CYS HB2 H 3.101 0.005 2 332 56 56 CYS HB3 H 2.822 0.005 2 333 56 56 CYS C C 176.179 0.05 1 334 56 56 CYS CA C 63.935 0.05 1 335 56 56 CYS CB C 31.561 0.05 1 336 56 56 CYS N N 119.695 0.03 1 337 57 57 MET H H 7.164 0.005 1 338 57 57 MET HA H 4.733 0.005 1 339 57 57 MET HB2 H 2.424 0.005 2 340 57 57 MET HB3 H 1.653 0.005 2 341 57 57 MET HE H 1.436 0.005 1 342 57 57 MET C C 177.623 0.05 1 343 57 57 MET CA C 53.012 0.05 1 344 57 57 MET CB C 28.965 0.05 1 345 57 57 MET CE C 15.584 0.05 1 346 57 57 MET N N 111.778 0.03 1 347 58 58 GLY H H 7.579 0.005 1 348 58 58 GLY HA2 H 3.956 0.005 2 349 58 58 GLY HA3 H 3.785 0.005 2 350 58 58 GLY C C 174.409 0.05 1 351 58 58 GLY CA C 46.311 0.05 1 352 58 58 GLY N N 107.054 0.03 1 353 59 59 ILE H H 7.360 0.005 1 354 59 59 ILE HA H 3.960 0.005 1 355 59 59 ILE HB H 1.674 0.005 1 356 59 59 ILE HG12 H 1.294 0.005 2 357 59 59 ILE HG13 H 1.152 0.005 2 358 59 59 ILE HG2 H 0.780 0.005 1 359 59 59 ILE HD1 H 0.759 0.005 1 360 59 59 ILE C C 174.055 0.05 1 361 59 59 ILE CA C 59.237 0.05 1 362 59 59 ILE CB C 38.930 0.05 1 363 59 59 ILE CG1 C 27.719 0.05 1 364 59 59 ILE CG2 C 18.022 0.05 1 365 59 59 ILE CD1 C 13.173 0.05 1 366 59 59 ILE N N 121.567 0.03 1 367 60 60 ASP H H 8.509 0.005 1 368 60 60 ASP HA H 4.377 0.005 1 369 60 60 ASP HB2 H 2.737 0.005 2 370 60 60 ASP HB3 H 2.601 0.005 2 371 60 60 ASP C C 177.133 0.05 1 372 60 60 ASP CA C 53.666 0.05 1 373 60 60 ASP CB C 42.607 0.05 1 374 60 60 ASP N N 127.807 0.03 1 375 61 61 ARG H H 8.463 0.005 1 376 61 61 ARG HA H 3.673 0.005 1 377 61 61 ARG HB2 H 1.719 0.005 2 378 61 61 ARG HB3 H 1.591 0.005 2 379 61 61 ARG HG2 H 1.661 0.005 2 380 61 61 ARG HG3 H 1.284 0.005 2 381 61 61 ARG HD2 H 2.706 0.005 2 382 61 61 ARG HD3 H 2.440 0.005 2 383 61 61 ARG C C 177.269 0.05 1 384 61 61 ARG CA C 59.033 0.05 1 385 61 61 ARG CB C 30.975 0.05 1 386 61 61 ARG CG C 27.460 0.05 1 387 61 61 ARG CD C 43.641 0.05 1 388 61 61 ARG N N 124.938 0.03 1 389 62 62 GLN H H 8.545 0.005 1 390 62 62 GLN HA H 4.126 0.005 1 391 62 62 GLN HB2 H 1.831 0.005 2 392 62 62 GLN HB3 H 1.724 0.005 2 393 62 62 GLN HG2 H 2.213 0.005 2 394 62 62 GLN HG3 H 2.104 0.005 2 395 62 62 GLN HE21 H 7.521 0.005 2 396 62 62 GLN HE22 H 6.745 0.005 2 397 62 62 GLN C C 175.471 0.05 1 398 62 62 GLN CA C 55.845 0.05 1 399 62 62 GLN CB C 29.136 0.05 1 400 62 62 GLN CG C 34.516 0.05 1 401 62 62 GLN N N 114.298 0.03 1 402 62 62 GLN NE2 N 112.263 0.03 1 403 63 63 HIS H H 7.872 0.005 1 404 63 63 HIS HA H 4.719 0.005 1 405 63 63 HIS HB2 H 3.079 0.005 2 406 63 63 HIS HB3 H 2.644 0.005 2 407 63 63 HIS C C 173.755 0.05 1 408 63 63 HIS CA C 54.265 0.05 1 409 63 63 HIS CB C 30.715 0.05 1 410 63 63 HIS N N 120.597 0.03 1 411 64 64 ILE H H 8.289 0.005 1 412 64 64 ILE HA H 3.965 0.005 1 413 64 64 ILE HB H 1.720 0.005 1 414 64 64 ILE HG12 H 1.595 0.005 2 415 64 64 ILE HG13 H 0.998 0.005 2 416 64 64 ILE HG2 H 0.865 0.005 1 417 64 64 ILE HD1 H 0.794 0.005 1 418 64 64 ILE CA C 59.359 0.05 1 419 64 64 ILE CB C 37.757 0.05 1 420 64 64 ILE CG1 C 27.950 0.05 1 421 64 64 ILE CG2 C 16.932 0.05 1 422 64 64 ILE CD1 C 12.683 0.05 1 423 64 64 ILE N N 126.352 0.03 1 424 65 65 PRO HA H 4.528 0.005 1 425 65 65 PRO HB2 H 2.331 0.005 2 426 65 65 PRO HB3 H 2.331 0.005 2 427 65 65 PRO HG2 H 2.074 0.005 2 428 65 65 PRO HG3 H 2.215 0.005 2 429 65 65 PRO HD2 H 3.483 0.005 2 430 65 65 PRO HD3 H 3.884 0.005 2 431 65 65 PRO C C 175.853 0.05 1 432 65 65 PRO CA C 62.682 0.05 1 433 65 65 PRO CB C 32.637 0.05 1 434 65 65 PRO CG C 27.147 0.05 1 435 65 65 PRO CD C 50.956 0.05 1 436 66 66 ASP H H 8.425 0.005 1 437 66 66 ASP HA H 4.358 0.005 1 438 66 66 ASP HB2 H 2.655 0.005 2 439 66 66 ASP HB3 H 2.655 0.005 2 440 66 66 ASP C C 176.152 0.05 1 441 66 66 ASP CA C 55.900 0.05 1 442 66 66 ASP CB C 41.081 0.05 1 443 66 66 ASP N N 118.690 0.03 1 444 67 67 THR H H 7.523 0.005 1 445 67 67 THR HA H 4.544 0.005 1 446 67 67 THR HB H 3.984 0.005 1 447 67 67 THR HG2 H 1.046 0.005 1 448 67 67 THR C C 172.448 0.05 1 449 67 67 THR CA C 60.190 0.05 1 450 67 67 THR CB C 70.882 0.05 1 451 67 67 THR CG2 C 21.127 0.05 1 452 67 67 THR N N 111.199 0.03 1 453 68 68 TYR H H 8.734 0.005 1 454 68 68 TYR HA H 4.297 0.005 1 455 68 68 TYR HB2 H 2.714 0.005 2 456 68 68 TYR HB3 H 2.596 0.005 2 457 68 68 TYR HD1 H 6.910 0.005 3 458 68 68 TYR HD2 H 6.910 0.005 3 459 68 68 TYR HE1 H 6.355 0.005 3 460 68 68 TYR HE2 H 6.355 0.005 3 461 68 68 TYR C C 171.821 0.05 1 462 68 68 TYR CA C 59.114 0.05 1 463 68 68 TYR CB C 40.863 0.05 1 464 68 68 TYR CD1 C 133.107 0.05 3 465 68 68 TYR CD2 C 133.107 0.05 3 466 68 68 TYR CE1 C 116.675 0.05 3 467 68 68 TYR CE2 C 116.675 0.05 3 468 68 68 TYR N N 125.228 0.03 1 469 69 69 LEU H H 6.569 0.005 1 470 69 69 LEU HA H 5.472 0.005 1 471 69 69 LEU HB2 H 1.370 0.005 2 472 69 69 LEU HB3 H 1.013 0.005 2 473 69 69 LEU HG H 1.459 0.005 1 474 69 69 LEU HD1 H 0.726 0.005 2 475 69 69 LEU HD2 H 0.914 0.005 2 476 69 69 LEU C C 176.751 0.05 1 477 69 69 LEU CA C 52.072 0.05 1 478 69 69 LEU CB C 46.460 0.05 1 479 69 69 LEU CG C 27.365 0.05 1 480 69 69 LEU CD1 C 25.785 0.05 2 481 69 69 LEU CD2 C 25.867 0.05 2 482 69 69 LEU N N 126.045 0.03 1 483 70 70 CYS H H 9.530 0.005 1 484 70 70 CYS HA H 4.542 0.005 1 485 70 70 CYS HB2 H 2.513 0.005 2 486 70 70 CYS HB3 H 3.326 0.005 2 487 70 70 CYS C C 173.673 0.05 1 488 70 70 CYS CA C 58.406 0.05 1 489 70 70 CYS CB C 30.403 0.05 1 490 70 70 CYS N N 123.968 0.03 1 491 71 71 GLU H H 9.993 0.005 1 492 71 71 GLU HA H 4.256 0.005 1 493 71 71 GLU HB2 H 2.148 0.005 2 494 71 71 GLU HB3 H 1.668 0.005 2 495 71 71 GLU HG2 H 2.383 0.005 2 496 71 71 GLU HG3 H 2.107 0.005 2 497 71 71 GLU C C 176.179 0.05 1 498 71 71 GLU CA C 56.826 0.05 1 499 71 71 GLU CB C 28.210 0.05 1 500 71 71 GLU CG C 35.496 0.05 1 501 71 71 GLU N N 122.776 0.03 1 502 72 72 ARG H H 8.420 0.005 1 503 72 72 ARG HA H 4.239 0.005 1 504 72 72 ARG HB2 H 1.805 0.005 2 505 72 72 ARG HB3 H 1.732 0.005 2 506 72 72 ARG HG2 H 1.578 0.005 2 507 72 72 ARG HG3 H 1.482 0.005 2 508 72 72 ARG HD2 H 2.970 0.005 2 509 72 72 ARG HD3 H 2.970 0.005 2 510 72 72 ARG C C 177.814 0.05 1 511 72 72 ARG CA C 58.297 0.05 1 512 72 72 ARG CB C 30.424 0.05 1 513 72 72 ARG CG C 27.896 0.05 1 514 72 72 ARG CD C 43.314 0.05 1 515 72 72 ARG N N 123.900 0.03 1 516 73 73 CYS H H 8.246 0.005 1 517 73 73 CYS HA H 3.820 0.005 1 518 73 73 CYS HB2 H 2.635 0.005 2 519 73 73 CYS HB3 H 2.734 0.005 2 520 73 73 CYS C C 176.179 0.05 1 521 73 73 CYS CA C 63.582 0.05 1 522 73 73 CYS CB C 30.240 0.05 1 523 73 73 CYS N N 124.615 0.03 1 524 74 74 GLN H H 8.263 0.005 1 525 74 74 GLN HA H 4.395 0.005 1 526 74 74 GLN HB2 H 1.531 0.005 2 527 74 74 GLN HB3 H 1.639 0.005 2 528 74 74 GLN HG2 H 2.084 0.005 2 529 74 74 GLN HG3 H 1.976 0.005 2 530 74 74 GLN HE21 H 7.367 0.005 2 531 74 74 GLN HE22 H 6.681 0.005 2 532 74 74 GLN CA C 53.257 0.05 1 533 74 74 GLN CB C 30.525 0.05 1 534 74 74 GLN CG C 34.080 0.05 1 535 74 74 GLN N N 120.171 0.03 1 536 74 74 GLN NE2 N 112.127 0.03 1 537 75 75 PRO HA H 4.620 0.005 1 538 75 75 PRO HB2 H 2.199 0.005 2 539 75 75 PRO HB3 H 1.716 0.005 2 540 75 75 PRO HG2 H 1.791 0.005 2 541 75 75 PRO HG3 H 1.948 0.005 2 542 75 75 PRO HD2 H 3.389 0.005 2 543 75 75 PRO HD3 H 3.150 0.005 2 544 75 75 PRO C C 176.316 0.05 1 545 75 75 PRO CA C 64.126 0.05 1 546 75 75 PRO CB C 31.928 0.05 1 547 75 75 PRO CG C 27.311 0.05 1 548 75 75 PRO CD C 49.988 0.05 1 549 76 76 ARG H H 7.612 0.005 1 550 76 76 ARG HA H 4.494 0.005 1 551 76 76 ARG HB2 H 1.948 0.005 2 552 76 76 ARG HB3 H 1.732 0.005 2 553 76 76 ARG HG2 H 1.642 0.005 2 554 76 76 ARG HG3 H 1.192 0.005 2 555 76 76 ARG HD2 H 3.113 0.005 2 556 76 76 ARG HD3 H 2.964 0.005 2 557 76 76 ARG CA C 54.524 0.05 1 558 76 76 ARG CB C 30.389 0.05 1 559 76 76 ARG CG C 25.322 0.05 1 560 76 76 ARG CD C 44.200 0.05 1 561 76 76 ARG N N 117.839 0.03 1 562 77 77 ASN HA H 4.691 0.005 1 563 77 77 ASN HB2 H 2.730 0.005 2 564 77 77 ASN HB3 H 2.678 0.005 2 565 77 77 ASN HD21 H 6.900 0.005 2 566 77 77 ASN HD22 H 6.900 0.005 2 567 77 77 ASN C C 174.572 0.05 1 568 77 77 ASN CA C 54.021 0.05 1 569 77 77 ASN CB C 38.779 0.05 1 570 77 77 ASN ND2 N 113.285 0.03 1 571 78 78 LEU H H 8.216 0.005 1 572 78 78 LEU HA H 4.608 0.005 1 573 78 78 LEU HB2 H 1.559 0.005 2 574 78 78 LEU HB3 H 1.388 0.005 2 575 78 78 LEU HG H 1.584 0.005 1 576 78 78 LEU HD1 H 0.932 0.005 2 577 78 78 LEU HD2 H 0.936 0.005 2 578 78 78 LEU CA C 53.706 0.05 1 579 78 78 LEU CB C 46.365 0.05 1 580 78 78 LEU CG C 27.283 0.05 1 581 78 78 LEU CD1 C 27.229 0.05 2 582 78 78 LEU CD2 C 24.096 0.05 2 583 78 78 LEU N N 125.841 0.03 1 584 79 79 ASP HA H 4.739 0.005 1 585 79 79 ASP HB2 H 2.500 0.005 2 586 79 79 ASP HB3 H 2.870 0.005 2 587 79 79 ASP C C 176.602 0.05 1 588 79 79 ASP CA C 52.903 0.05 1 589 79 79 ASP CB C 40.605 0.05 1 590 80 80 LYS H H 8.530 0.005 1 591 80 80 LYS HA H 3.888 0.005 1 592 80 80 LYS HB2 H 1.839 0.005 2 593 80 80 LYS HB3 H 1.839 0.005 2 594 80 80 LYS HG2 H 1.529 0.005 2 595 80 80 LYS HG3 H 1.314 0.005 2 596 80 80 LYS HD2 H 1.691 0.005 2 597 80 80 LYS HD3 H 1.691 0.005 2 598 80 80 LYS HE2 H 2.959 0.005 2 599 80 80 LYS HE3 H 2.959 0.005 2 600 80 80 LYS C C 177.432 0.05 1 601 80 80 LYS CA C 59.822 0.05 1 602 80 80 LYS CB C 32.473 0.05 1 603 80 80 LYS CG C 25.418 0.05 1 604 80 80 LYS CD C 29.640 0.05 1 605 80 80 LYS CE C 42.088 0.05 1 606 80 80 LYS N N 127.654 0.03 1 607 81 81 GLU H H 8.239 0.005 1 608 81 81 GLU HA H 3.963 0.005 1 609 81 81 GLU HB2 H 2.114 0.005 2 610 81 81 GLU HB3 H 2.032 0.005 2 611 81 81 GLU HG2 H 2.298 0.005 2 612 81 81 GLU HG3 H 2.298 0.005 2 613 81 81 GLU C C 179.040 0.05 1 614 81 81 GLU CA C 59.877 0.05 1 615 81 81 GLU CB C 28.892 0.05 1 616 81 81 GLU CG C 36.709 0.05 1 617 81 81 GLU N N 119.456 0.03 1 618 82 82 ARG H H 7.811 0.005 1 619 82 82 ARG HA H 3.911 0.005 1 620 82 82 ARG HB2 H 1.819 0.005 2 621 82 82 ARG HB3 H 1.604 0.005 2 622 82 82 ARG HG2 H 1.655 0.005 2 623 82 82 ARG HG3 H 1.439 0.005 2 624 82 82 ARG HD2 H 3.224 0.005 2 625 82 82 ARG HD3 H 3.143 0.005 2 626 82 82 ARG C C 178.086 0.05 1 627 82 82 ARG CA C 58.760 0.05 1 628 82 82 ARG CB C 29.980 0.05 1 629 82 82 ARG CG C 27.284 0.05 1 630 82 82 ARG CD C 43.314 0.05 1 631 82 82 ARG N N 118.929 0.03 1 632 83 83 ALA H H 7.099 0.005 1 633 83 83 ALA HA H 4.141 0.005 1 634 83 83 ALA HB H 1.937 0.005 1 635 83 83 ALA C C 178.086 0.05 1 636 83 83 ALA CA C 55.818 0.05 1 637 83 83 ALA CB C 18.308 0.05 1 638 83 83 ALA N N 122.283 0.03 1 639 84 84 VAL H H 8.217 0.005 1 640 84 84 VAL HA H 3.713 0.005 1 641 84 84 VAL HB H 2.148 0.005 1 642 84 84 VAL HG1 H 1.021 0.005 2 643 84 84 VAL HG2 H 1.196 0.005 2 644 84 84 VAL C C 178.359 0.05 1 645 84 84 VAL CA C 67.272 0.05 1 646 84 84 VAL CB C 32.283 0.05 1 647 84 84 VAL CG1 C 21.345 0.05 2 648 84 84 VAL CG2 C 22.516 0.05 2 649 84 84 VAL N N 116.971 0.03 1 650 85 85 LEU H H 7.848 0.005 1 651 85 85 LEU HA H 3.973 0.005 1 652 85 85 LEU HB2 H 1.757 0.005 2 653 85 85 LEU HB3 H 1.573 0.005 2 654 85 85 LEU HG H 1.745 0.005 1 655 85 85 LEU HD1 H 0.872 0.005 2 656 85 85 LEU HD2 H 0.857 0.005 2 657 85 85 LEU C C 179.775 0.05 1 658 85 85 LEU CA C 58.351 0.05 1 659 85 85 LEU CB C 41.789 0.05 1 660 85 85 LEU CG C 27.093 0.05 1 661 85 85 LEU CD1 C 24.750 0.05 2 662 85 85 LEU CD2 C 23.742 0.05 2 663 85 85 LEU N N 117.703 0.03 1 664 86 86 LEU H H 8.262 0.005 1 665 86 86 LEU HA H 4.052 0.005 1 666 86 86 LEU HB2 H 1.783 0.005 2 667 86 86 LEU HB3 H 1.783 0.005 2 668 86 86 LEU HD1 H 0.813 0.005 2 669 86 86 LEU HD2 H 0.806 0.005 2 670 86 86 LEU C C 180.320 0.05 1 671 86 86 LEU CA C 58.297 0.05 1 672 86 86 LEU CB C 41.326 0.05 1 673 86 86 LEU CD1 C 26.330 0.05 2 674 86 86 LEU CD2 C 25.867 0.05 2 675 86 86 LEU N N 120.001 0.03 1 676 87 87 GLN H H 8.266 0.005 1 677 87 87 GLN HA H 4.174 0.005 1 678 87 87 GLN HB2 H 1.960 0.005 2 679 87 87 GLN HB3 H 1.750 0.005 2 680 87 87 GLN HG2 H 2.626 0.005 2 681 87 87 GLN HG3 H 3.141 0.005 2 682 87 87 GLN HE21 H 6.937 0.005 2 683 87 87 GLN HE22 H 6.937 0.005 2 684 87 87 GLN C C 178.822 0.05 1 685 87 87 GLN CA C 57.425 0.05 1 686 87 87 GLN CB C 28.502 0.05 1 687 87 87 GLN CG C 32.663 0.05 1 688 87 87 GLN N N 118.980 0.03 1 689 87 87 GLN NE2 N 110.595 0.03 1 690 88 88 ARG H H 8.794 0.005 1 691 88 88 ARG HA H 3.602 0.005 1 692 88 88 ARG HB2 H 2.028 0.005 2 693 88 88 ARG HB3 H 1.883 0.005 2 694 88 88 ARG HG2 H 1.676 0.005 2 695 88 88 ARG HG3 H 2.022 0.005 2 696 88 88 ARG HD2 H 3.185 0.005 2 697 88 88 ARG HD3 H 3.185 0.005 2 698 88 88 ARG C C 179.312 0.05 1 699 88 88 ARG CA C 60.204 0.05 1 700 88 88 ARG CB C 30.008 0.05 1 701 88 88 ARG CG C 28.019 0.05 1 702 88 88 ARG CD C 44.023 0.05 1 703 88 88 ARG N N 121.636 0.03 1 704 89 89 ARG H H 7.542 0.005 1 705 89 89 ARG HA H 4.017 0.005 1 706 89 89 ARG HB2 H 1.846 0.005 2 707 89 89 ARG HB3 H 1.846 0.005 2 708 89 89 ARG HG2 H 1.711 0.005 2 709 89 89 ARG HG3 H 1.601 0.005 2 710 89 89 ARG HD2 H 3.124 0.005 2 711 89 89 ARG HD3 H 3.124 0.005 2 712 89 89 ARG C C 179.067 0.05 1 713 89 89 ARG CA C 58.787 0.05 1 714 89 89 ARG CB C 29.559 0.05 1 715 89 89 ARG CG C 27.270 0.05 1 716 89 89 ARG CD C 43.423 0.05 1 717 89 89 ARG N N 117.550 0.03 1 718 90 90 LYS H H 7.616 0.005 1 719 90 90 LYS HA H 3.970 0.005 1 720 90 90 LYS HB2 H 1.886 0.005 2 721 90 90 LYS HB3 H 1.620 0.005 2 722 90 90 LYS C C 179.258 0.05 1 723 90 90 LYS CA C 60.204 0.05 1 724 90 90 LYS CB C 32.092 0.05 1 725 90 90 LYS N N 118.435 0.03 1 726 91 91 ARG H H 7.892 0.005 1 727 91 91 ARG HA H 3.725 0.005 1 728 91 91 ARG HB2 H 1.695 0.005 2 729 91 91 ARG HB3 H 1.413 0.005 2 730 91 91 ARG HG2 H 1.149 0.005 2 731 91 91 ARG HG3 H 0.990 0.005 2 732 91 91 ARG HD2 H 2.409 0.005 2 733 91 91 ARG HD3 H 2.119 0.005 2 734 91 91 ARG C C 178.113 0.05 1 735 91 91 ARG CA C 57.752 0.05 1 736 91 91 ARG CB C 30.117 0.05 1 737 91 91 ARG CG C 26.711 0.05 1 738 91 91 ARG CD C 42.810 0.05 1 739 91 91 ARG N N 117.754 0.03 1 740 92 92 GLU H H 7.655 0.005 1 741 92 92 GLU HA H 4.011 0.005 1 742 92 92 GLU HB2 H 1.988 0.005 2 743 92 92 GLU HB3 H 1.988 0.005 2 744 92 92 GLU HG2 H 2.359 0.005 2 745 92 92 GLU HG3 H 2.213 0.005 2 746 92 92 GLU C C 177.187 0.05 1 747 92 92 GLU CA C 58.079 0.05 1 748 92 92 GLU CB C 29.558 0.05 1 749 92 92 GLU CG C 36.205 0.05 1 750 92 92 GLU N N 119.082 0.03 1 751 93 93 ASN H H 7.736 0.005 1 752 93 93 ASN HA H 4.651 0.005 1 753 93 93 ASN HB2 H 2.853 0.005 2 754 93 93 ASN HB3 H 2.662 0.005 2 755 93 93 ASN HD21 H 7.508 0.005 2 756 93 93 ASN HD22 H 6.815 0.005 2 757 93 93 ASN C C 175.417 0.05 1 758 93 93 ASN CA C 53.612 0.05 1 759 93 93 ASN CB C 38.956 0.05 1 760 93 93 ASN N N 116.426 0.03 1 761 93 93 ASN ND2 N 112.623 0.03 1 762 94 94 MET H H 7.750 0.005 1 763 94 94 MET HA H 4.349 0.005 1 764 94 94 MET HB2 H 2.040 0.005 2 765 94 94 MET HB3 H 1.891 0.005 2 766 94 94 MET HG2 H 2.535 0.005 2 767 94 94 MET HG3 H 2.440 0.005 2 768 94 94 MET CA C 56.240 0.05 1 769 94 94 MET CB C 33.318 0.05 1 770 94 94 MET CG C 32.091 0.05 1 771 94 94 MET N N 119.507 0.03 1 772 97 97 GLY HA2 H 3.888 0.005 2 773 97 97 GLY HA3 H 3.888 0.005 2 774 97 97 GLY C C 173.946 0.05 1 775 97 97 GLY CA C 45.494 0.05 1 776 98 98 ASP H H 8.191 0.005 1 777 98 98 ASP HA H 4.642 0.005 1 778 98 98 ASP HB2 H 2.706 0.005 2 779 98 98 ASP HB3 H 2.619 0.005 2 780 98 98 ASP CA C 54.387 0.05 1 781 98 98 ASP CB C 41.312 0.05 1 782 98 98 ASP N N 120.563 0.03 1 stop_ save_