data_19516 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of Dot1L in complex with AF9 (Dot1L-AF9). ; _BMRB_accession_number 19516 _BMRB_flat_file_name bmr19516.str _Entry_type original _Submission_date 2013-09-20 _Accession_date 2013-09-20 _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 Kuntimaddi Aravinda . . 2 Bushweller John H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 522 "13C chemical shifts" 414 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-04-20 original BMRB . stop_ _Original_release_date 2015-04-20 save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of Dot1L in complex with AF9 (Dot1L-AF9). ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kuntimaddi Aravinda . . 2 Bushweller John H. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Dot1L-AF9 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'AF9 protein' $Protein_AF-9 'Dot1L Histone lysine N-methyltransferase' $Dot1L_Histone-lysine_N-methyltransferase 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_Protein_AF-9 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Protein_AF-9 _Molecular_mass 8147.291 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; DKAYLDELVELHRRLMTLRE RHILQQIVNLIEETGHFHIT NTTFDFDLCSLDKTTVRKLQ SYLETSGTS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 500 ASP 2 501 LYS 3 502 ALA 4 503 TYR 5 504 LEU 6 505 ASP 7 506 GLU 8 507 LEU 9 508 VAL 10 509 GLU 11 510 LEU 12 511 HIS 13 512 ARG 14 513 ARG 15 514 LEU 16 515 MET 17 516 THR 18 517 LEU 19 518 ARG 20 519 GLU 21 520 ARG 22 521 HIS 23 522 ILE 24 523 LEU 25 524 GLN 26 525 GLN 27 526 ILE 28 527 VAL 29 528 ASN 30 529 LEU 31 530 ILE 32 531 GLU 33 532 GLU 34 533 THR 35 534 GLY 36 535 HIS 37 536 PHE 38 537 HIS 39 538 ILE 40 539 THR 41 540 ASN 42 541 THR 43 542 THR 44 543 PHE 45 544 ASP 46 545 PHE 47 546 ASP 48 547 LEU 49 548 CYS 50 549 SER 51 550 LEU 52 551 ASP 53 552 LYS 54 553 THR 55 554 THR 56 555 VAL 57 556 ARG 58 557 LYS 59 558 LEU 60 559 GLN 61 560 SER 62 561 TYR 63 562 LEU 64 563 GLU 65 564 THR 66 565 SER 67 566 GLY 68 567 THR 69 568 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 18094 "AF4-Af9 fusion" 100.00 125 100.00 100.00 2.08e-41 PDB 2LM0 "Solution Structure Of The Af4-af9 Complex" 100.00 125 100.00 100.00 2.08e-41 PDB 2MV7 "Solution Nmr Structure Of Dot1l In Complex With Af9 (dot1l-af9)" 100.00 69 100.00 100.00 8.63e-41 DBJ BAA04090 "LTG9/MLLT3 protein [Homo sapiens]" 100.00 342 100.00 100.00 2.79e-37 DBJ BAB31731 "unnamed protein product [Mus musculus]" 63.77 138 97.73 100.00 2.96e-21 DBJ BAE27603 "unnamed protein product [Mus musculus]" 100.00 162 100.00 100.00 2.78e-41 DBJ BAG35760 "unnamed protein product [Homo sapiens]" 100.00 568 100.00 100.00 7.33e-37 DBJ BAG72836 "trithorax homolog [synthetic construct]" 100.00 551 100.00 100.00 7.85e-37 EMBL CAA06960 "AF-9 [Rattus norvegicus]" 100.00 370 100.00 100.00 1.17e-36 EMBL CDQ62412 "unnamed protein product [Oncorhynchus mykiss]" 98.55 644 100.00 100.00 5.25e-38 EMBL CDQ68675 "unnamed protein product [Oncorhynchus mykiss]" 100.00 568 98.55 98.55 4.64e-38 GB AAA58361 "AF-9 [Homo sapiens]" 100.00 568 100.00 100.00 9.12e-37 GB AAH21420 "Mllt3 protein [Mus musculus]" 100.00 557 100.00 100.00 7.81e-37 GB AAH36089 "Myeloid/lymphoid or mixed-lineage leukemia (trithorax homolog, Drosophila); translocated to, 3 [Homo sapiens]" 100.00 568 100.00 100.00 6.51e-37 GB AAI29090 "Mllt3 protein [Rattus norvegicus]" 100.00 382 100.00 100.00 1.63e-36 GB AAK28536 "AF9, partial [Mus musculus]" 100.00 560 100.00 100.00 4.96e-37 REF NP_001179478 "protein AF-9 [Bos taurus]" 100.00 567 100.00 100.00 6.48e-37 REF NP_001273087 "protein AF-9 isoform 3 [Mus musculus]" 63.77 138 97.73 100.00 2.96e-21 REF NP_001273620 "protein AF-9 isoform b [Homo sapiens]" 100.00 565 100.00 100.00 9.00e-37 REF NP_004520 "protein AF-9 isoform a [Homo sapiens]" 100.00 568 100.00 100.00 8.85e-37 REF NP_081602 "protein AF-9 isoform 1 [Mus musculus]" 100.00 569 100.00 100.00 6.54e-37 SP A2AM29 "RecName: Full=Protein AF-9; AltName: Full=Myeloid/lymphoid or mixed-lineage leukemia translocated to chromosome 3 protein homol" 100.00 569 100.00 100.00 6.54e-37 SP P42568 "RecName: Full=Protein AF-9; AltName: Full=ALL1-fused gene from chromosome 9 protein; AltName: Full=Myeloid/lymphoid or mixed-li" 100.00 568 100.00 100.00 8.85e-37 TPG DAA26970 "TPA: myeloid/lymphoid or mixed lineage-leukemia translocation to 3 homolog [Bos taurus]" 100.00 567 100.00 100.00 6.48e-37 stop_ save_ save_Dot1L_Histone-lysine_N-methyltransferase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Dot1L_Histone-lysine_N-methyltransferase _Molecular_mass 2667.140 _Mol_thiol_state 'not present' _Details . _Residue_count 25 _Mol_residue_sequence ; TNKLPVSIPLASVVLPSRAE RARST ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 876 THR 2 877 ASN 3 878 LYS 4 879 LEU 5 880 PRO 6 881 VAL 7 882 SER 8 883 ILE 9 884 PRO 10 885 LEU 11 886 ALA 12 887 SER 13 888 VAL 14 889 VAL 15 890 LEU 16 891 PRO 17 892 SER 18 893 ARG 19 894 ALA 20 895 GLU 21 896 ARG 22 897 ALA 23 898 ARG 24 899 SER 25 900 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Protein_AF-9 Human 9606 Eukaryota Metazoa Homo sapiens 'MLLT3, AF9, YEATS3' $Dot1L_Histone-lysine_N-methyltransferase Human 9606 Eukaryota Metazoa Homo sapiens 'DOT1L, KIAA1814, KMT4' 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 _Details $Protein_AF-9 'recombinant technology' . Escherichia coli 'Rosetta 2 De3' pETduet-1 'Thioredoxin Coding Region was inserted into pETduet-1 vector to increase expression' $Dot1L_Histone-lysine_N-methyltransferase 'recombinant technology' . Escherichia coli 'Rosetta 2 De3' pETduet-1 'Thioredoxin Coding Region was inserted into pETduet-1 vector to increase expression' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Dot1L-AF9 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Protein_AF-9 750 uM '[U-100% 13C; U-100% 15N]' $Dot1L_Histone-lysine_N-methyltransferase 750 uM '[U-100% 13C; U-100% 15N]' Bis-Tris 9.3 mM 'natural abundance' MES 15.8 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_Dot1L-AF9_RDC_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Protein_AF-9 750 uM '[U-100% 13C; U-100% 15N]' $Dot1L_Histone-lysine_N-methyltransferase 750 uM '[U-100% 13C; U-100% 15N]' Bis-Tris 9.3 mM 'natural abundance' MES 15.8 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 95 % 'natural abundance' '(3-acrylamidopropyl)-trimethylammonium chloride' 3.5 % 'natural abundance' 'acrylic acid' 3.5 % 'natural abundance' stop_ save_ save_Dot1L-AF9_RDC_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Protein_AF-9 750 uM '[U-100% 13C; U-100% 15N]' $Dot1L_Histone-lysine_N-methyltransferase 750 uM '[U-100% 13C; U-100% 15N]' Bis-Tris 9.3 mM 'natural abundance' MES 15.8 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 95 % 'natural abundance' '(3-acrylamidopropyl)-trimethylammonium chloride' 3.5 % 'natural abundance' acrylamide 3.5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 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_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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.34 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details Cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details Cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Dot1L-AF9 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Dot1L-AF9 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $Dot1L-AF9 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $Dot1L-AF9 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $Dot1L-AF9 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Dot1L-AF9 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Dot1L-AF9 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Dot1L-AF9 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $Dot1L-AF9 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $Dot1L-AF9 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Dot1L-AF9 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $Dot1L-AF9 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $Dot1L-AF9 save_ save_3D_HNCO_IPAP_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO IPAP' _Sample_label $Dot1L-AF9_RDC_sample_1 save_ save_3D_HNCO_IPAP_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO IPAP' _Sample_label $Dot1L-AF9_RDC_sample_2 save_ ####################### # Sample conditions # ####################### save_Dot1L-AF9_NMR_Sample_Conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM 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 DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 internal 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D HNHA' stop_ loop_ _Sample_label $Dot1L-AF9 stop_ _Sample_conditions_label $Dot1L-AF9_NMR_Sample_Conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'AF9 protein' _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 1 500 1 ASP C C 175.974 0.000 1 2 500 1 ASP CA C 54.070 0.000 1 3 500 1 ASP CB C 41.855 0.000 1 4 501 2 LYS H H 8.677 0.002 1 5 501 2 LYS HA H 4.007 0.002 1 6 501 2 LYS HB2 H 1.872 0.012 1 7 501 2 LYS HB3 H 1.872 0.012 1 8 501 2 LYS HG2 H 1.473 0.003 1 9 501 2 LYS HG3 H 1.473 0.003 1 10 501 2 LYS HD2 H 1.631 0.002 1 11 501 2 LYS HD3 H 1.752 0.007 1 12 501 2 LYS HE2 H 3.018 0.003 1 13 501 2 LYS HE3 H 3.018 0.003 1 14 501 2 LYS C C 177.113 0.000 1 15 501 2 LYS CA C 59.115 0.000 1 16 501 2 LYS CB C 32.793 0.023 1 17 501 2 LYS CG C 24.909 0.079 1 18 501 2 LYS CD C 28.839 0.073 1 19 501 2 LYS CE C 42.274 0.128 1 20 501 2 LYS N N 125.415 0.015 1 21 502 3 ALA H H 8.382 0.005 1 22 502 3 ALA HA H 4.240 0.005 1 23 502 3 ALA HB H 1.490 0.000 1 24 502 3 ALA C C 180.345 0.000 1 25 502 3 ALA CA C 54.738 0.020 1 26 502 3 ALA CB C 18.172 0.000 1 27 502 3 ALA N N 120.718 0.037 1 28 503 4 TYR H H 7.817 0.005 1 29 503 4 TYR HA H 4.543 0.003 1 30 503 4 TYR HB2 H 2.918 0.012 1 31 503 4 TYR HB3 H 3.252 0.001 1 32 503 4 TYR HD1 H 7.172 0.000 1 33 503 4 TYR HD2 H 7.172 0.000 1 34 503 4 TYR HE1 H 6.739 0.000 1 35 503 4 TYR HE2 H 6.739 0.000 1 36 503 4 TYR C C 177.235 0.000 1 37 503 4 TYR CA C 60.020 0.125 1 38 503 4 TYR CB C 38.707 0.033 1 39 503 4 TYR CD1 C 132.827 0.000 1 40 503 4 TYR CD2 C 132.827 0.000 1 41 503 4 TYR CE1 C 117.810 0.000 1 42 503 4 TYR CE2 C 117.810 0.000 1 43 503 4 TYR N N 120.200 0.015 1 44 504 5 LEU H H 8.175 0.005 1 45 504 5 LEU HA H 3.857 0.005 1 46 504 5 LEU HB2 H 1.530 0.003 1 47 504 5 LEU HB3 H 1.839 0.010 1 48 504 5 LEU HG H 0.611 0.004 1 49 504 5 LEU HD1 H 0.854 0.000 1 50 504 5 LEU HD2 H 0.858 0.010 1 51 504 5 LEU C C 178.616 0.000 1 52 504 5 LEU CA C 58.200 0.029 1 53 504 5 LEU CB C 41.066 0.050 1 54 504 5 LEU CG C 26.752 0.179 1 55 504 5 LEU CD1 C 23.163 0.041 1 56 504 5 LEU CD2 C 25.099 0.083 1 57 504 5 LEU N N 120.133 0.023 1 58 505 6 ASP H H 8.308 0.002 1 59 505 6 ASP HA H 4.307 0.003 1 60 505 6 ASP HB2 H 2.593 0.002 1 61 505 6 ASP HB3 H 2.814 0.003 1 62 505 6 ASP C C 179.849 0.000 1 63 505 6 ASP CA C 57.578 0.000 1 64 505 6 ASP CB C 39.811 0.000 1 65 505 6 ASP N N 117.709 0.030 1 66 506 7 GLU H H 7.657 0.006 1 67 506 7 GLU HA H 4.038 0.003 1 68 506 7 GLU HB2 H 2.001 0.001 1 69 506 7 GLU HB3 H 2.272 0.001 1 70 506 7 GLU HG2 H 2.067 0.002 1 71 506 7 GLU HG3 H 2.500 0.003 1 72 506 7 GLU C C 179.957 0.000 1 73 506 7 GLU CA C 59.786 0.000 1 74 506 7 GLU CB C 29.644 0.047 1 75 506 7 GLU CG C 36.570 0.028 1 76 506 7 GLU N N 121.244 0.023 1 77 507 8 LEU H H 8.255 0.004 1 78 507 8 LEU HA H 3.860 0.003 1 79 507 8 LEU HB2 H 1.136 0.004 1 80 507 8 LEU HB3 H 1.861 0.003 1 81 507 8 LEU HG H 1.225 0.007 1 82 507 8 LEU HD2 H 0.607 0.002 1 83 507 8 LEU C C 178.973 0.000 1 84 507 8 LEU CA C 57.925 0.174 1 85 507 8 LEU CB C 41.882 0.050 1 86 507 8 LEU CG C 25.727 0.064 1 87 507 8 LEU CD2 C 23.415 0.076 1 88 507 8 LEU N N 121.550 0.006 1 89 508 9 VAL H H 8.679 0.003 1 90 508 9 VAL HA H 3.522 0.003 1 91 508 9 VAL HB H 2.171 0.004 1 92 508 9 VAL HG1 H 0.965 0.003 1 93 508 9 VAL HG2 H 1.057 0.002 1 94 508 9 VAL C C 178.831 0.000 1 95 508 9 VAL CA C 67.098 0.032 1 96 508 9 VAL CB C 31.988 0.000 1 97 508 9 VAL CG1 C 21.096 0.068 1 98 508 9 VAL CG2 C 23.547 0.044 1 99 508 9 VAL N N 121.174 0.033 1 100 509 10 GLU H H 7.534 0.006 1 101 509 10 GLU HA H 4.286 0.005 1 102 509 10 GLU HB2 H 2.024 0.002 1 103 509 10 GLU HB3 H 2.107 0.000 1 104 509 10 GLU HG2 H 2.285 0.003 1 105 509 10 GLU HG3 H 2.387 0.002 1 106 509 10 GLU C C 178.354 0.000 1 107 509 10 GLU CA C 58.837 0.111 1 108 509 10 GLU CB C 28.859 0.177 1 109 509 10 GLU CG C 35.311 0.001 1 110 509 10 GLU N N 120.516 0.038 1 111 510 11 LEU H H 8.018 0.006 1 112 510 11 LEU HA H 4.141 0.008 1 113 510 11 LEU HB2 H 1.667 0.008 1 114 510 11 LEU HB3 H 2.010 0.005 1 115 510 11 LEU HD1 H 0.952 0.006 1 116 510 11 LEU C C 177.961 0.000 1 117 510 11 LEU CA C 57.722 0.060 1 118 510 11 LEU CB C 41.776 0.068 1 119 510 11 LEU CG C 27.328 0.000 1 120 510 11 LEU CD1 C 23.651 0.054 1 121 510 11 LEU CD2 C 26.139 0.000 1 122 510 11 LEU N N 121.442 0.015 1 123 511 12 HIS H H 9.028 0.003 1 124 511 12 HIS HA H 3.708 0.002 1 125 511 12 HIS HB2 H 3.123 0.001 1 126 511 12 HIS HB3 H 3.419 0.002 1 127 511 12 HIS HD2 H 6.476 0.000 1 128 511 12 HIS HE1 H 7.858 0.000 1 129 511 12 HIS C C 176.325 0.000 1 130 511 12 HIS CA C 62.252 0.067 1 131 511 12 HIS CB C 31.459 0.081 1 132 511 12 HIS CD2 C 117.012 0.000 1 133 511 12 HIS CE1 C 137.626 0.000 1 134 511 12 HIS N N 119.858 0.043 1 135 512 13 ARG H H 7.942 0.005 1 136 512 13 ARG HA H 3.859 0.005 1 137 512 13 ARG HB2 H 2.032 0.007 1 138 512 13 ARG HB3 H 2.032 0.007 1 139 512 13 ARG HG2 H 1.589 0.006 1 140 512 13 ARG HG3 H 1.805 0.007 1 141 512 13 ARG HD2 H 3.163 0.007 1 142 512 13 ARG HD3 H 3.280 0.007 1 143 512 13 ARG C C 179.801 0.000 1 144 512 13 ARG CA C 59.584 0.000 1 145 512 13 ARG CB C 30.154 0.000 1 146 512 13 ARG CG C 27.345 0.025 1 147 512 13 ARG CD C 43.350 0.000 1 148 512 13 ARG N N 117.523 0.047 1 149 513 14 ARG H H 7.845 0.005 1 150 513 14 ARG HA H 4.041 0.003 1 151 513 14 ARG HB2 H 1.948 0.004 1 152 513 14 ARG HB3 H 1.948 0.004 1 153 513 14 ARG HD2 H 3.162 0.000 1 154 513 14 ARG HD3 H 3.245 0.001 1 155 513 14 ARG C C 179.852 0.000 1 156 513 14 ARG CA C 58.766 0.035 1 157 513 14 ARG CB C 30.582 0.037 1 158 513 14 ARG CG C 27.363 0.000 1 159 513 14 ARG CD C 43.367 0.000 1 160 513 14 ARG N N 117.870 0.019 1 161 514 15 LEU H H 8.753 0.002 1 162 514 15 LEU HA H 4.031 0.004 1 163 514 15 LEU HB2 H 1.324 0.002 1 164 514 15 LEU HB3 H 1.960 0.004 1 165 514 15 LEU HG H 2.011 0.005 1 166 514 15 LEU HD1 H 1.054 0.003 1 167 514 15 LEU HD2 H 0.972 0.005 1 168 514 15 LEU C C 178.922 0.000 1 169 514 15 LEU CA C 57.671 0.000 1 170 514 15 LEU CB C 41.926 0.024 1 171 514 15 LEU CG C 26.824 0.109 1 172 514 15 LEU CD1 C 27.977 0.072 1 173 514 15 LEU CD2 C 24.627 0.084 1 174 514 15 LEU N N 119.343 0.023 1 175 515 16 MET H H 7.810 0.004 1 176 515 16 MET HA H 4.397 0.005 1 177 515 16 MET HB2 H 2.305 0.005 1 178 515 16 MET HB3 H 2.452 0.004 1 179 515 16 MET C C 177.921 0.000 1 180 515 16 MET CA C 56.895 0.090 1 181 515 16 MET CB C 31.659 0.021 1 182 515 16 MET N N 115.167 0.026 1 183 516 17 THR H H 7.269 0.003 1 184 516 17 THR HA H 4.441 0.002 1 185 516 17 THR HB H 4.298 0.000 1 186 516 17 THR HG2 H 1.244 0.000 1 187 516 17 THR C C 174.390 0.000 1 188 516 17 THR CA C 61.133 0.007 1 189 516 17 THR CB C 69.787 0.006 1 190 516 17 THR CG2 C 21.688 0.000 1 191 516 17 THR N N 106.551 0.018 1 192 517 18 LEU H H 7.036 0.004 1 193 517 18 LEU HA H 4.283 0.002 1 194 517 18 LEU HB2 H 1.664 0.006 1 195 517 18 LEU HB3 H 1.788 0.005 1 196 517 18 LEU HD1 H 1.041 0.002 1 197 517 18 LEU HD2 H 0.882 0.004 1 198 517 18 LEU C C 177.241 0.000 1 199 517 18 LEU CA C 56.137 0.038 1 200 517 18 LEU CB C 42.974 0.048 1 201 517 18 LEU CD1 C 24.920 0.042 1 202 517 18 LEU CD2 C 25.922 0.028 1 203 517 18 LEU N N 123.805 0.024 1 204 518 19 ARG H H 9.040 0.002 1 205 518 19 ARG HA H 4.598 0.004 1 206 518 19 ARG HB2 H 1.714 0.002 1 207 518 19 ARG HB3 H 2.007 0.004 1 208 518 19 ARG HG2 H 1.655 0.002 1 209 518 19 ARG HG3 H 1.655 0.002 1 210 518 19 ARG HD2 H 3.154 0.003 1 211 518 19 ARG HD3 H 3.265 0.001 1 212 518 19 ARG C C 175.915 0.000 1 213 518 19 ARG CA C 54.831 0.030 1 214 518 19 ARG CB C 32.442 0.000 1 215 518 19 ARG CG C 26.655 0.015 1 216 518 19 ARG CD C 43.029 0.008 1 217 518 19 ARG N N 122.669 0.029 1 218 519 20 GLU H H 7.172 0.006 1 219 519 20 GLU HA H 4.295 0.001 1 220 519 20 GLU HB2 H 1.962 0.001 1 221 519 20 GLU HB3 H 1.962 0.001 1 222 519 20 GLU HG2 H 2.449 0.004 1 223 519 20 GLU HG3 H 2.449 0.004 1 224 519 20 GLU C C 177.016 0.000 1 225 519 20 GLU CA C 57.380 0.022 1 226 519 20 GLU CB C 30.017 0.014 1 227 519 20 GLU CG C 36.714 0.000 1 228 519 20 GLU N N 121.385 0.073 1 229 520 21 ARG H H 8.918 0.005 1 230 520 21 ARG HA H 3.811 0.003 1 231 520 21 ARG HB2 H 1.953 0.004 1 232 520 21 ARG HB3 H 1.953 0.004 1 233 520 21 ARG HG2 H 1.670 0.004 1 234 520 21 ARG HG3 H 1.880 0.005 1 235 520 21 ARG HD2 H 3.257 0.003 1 236 520 21 ARG HD3 H 3.257 0.003 1 237 520 21 ARG C C 177.930 0.000 1 238 520 21 ARG CA C 60.867 0.142 1 239 520 21 ARG CB C 30.187 0.022 1 240 520 21 ARG CG C 27.725 0.084 1 241 520 21 ARG CD C 43.527 0.026 1 242 520 21 ARG N N 128.171 0.029 1 243 521 22 HIS H H 9.073 0.019 1 244 521 22 HIS HA H 4.402 0.001 1 245 521 22 HIS HB2 H 3.222 0.003 1 246 521 22 HIS HB3 H 3.357 0.003 1 247 521 22 HIS HD2 H 7.147 0.000 1 248 521 22 HIS HE1 H 8.225 0.000 1 249 521 22 HIS C C 177.637 0.000 1 250 521 22 HIS CA C 59.645 0.117 1 251 521 22 HIS CB C 28.425 0.083 1 252 521 22 HIS CD2 C 119.570 0.000 1 253 521 22 HIS CE1 C 137.406 0.000 1 254 521 22 HIS N N 116.808 0.056 1 255 522 23 ILE H H 7.088 0.041 1 256 522 23 ILE HA H 3.896 0.003 1 257 522 23 ILE HB H 1.782 0.002 1 258 522 23 ILE HG12 H 1.002 0.005 1 259 522 23 ILE HG13 H 1.289 0.002 1 260 522 23 ILE HG2 H 0.923 0.003 1 261 522 23 ILE HD1 H 0.868 0.003 1 262 522 23 ILE C C 177.866 0.000 1 263 522 23 ILE CA C 63.397 0.048 1 264 522 23 ILE CB C 37.650 0.044 1 265 522 23 ILE CG1 C 28.247 0.106 1 266 522 23 ILE CG2 C 18.274 0.034 1 267 522 23 ILE CD1 C 12.694 0.069 1 268 522 23 ILE N N 119.592 0.035 1 269 523 24 LEU H H 7.905 0.007 1 270 523 24 LEU HA H 3.819 0.006 1 271 523 24 LEU HB2 H 1.022 0.005 1 272 523 24 LEU HB3 H 1.764 0.011 1 273 523 24 LEU HG H 0.823 0.000 1 274 523 24 LEU HD1 H 0.731 0.003 1 275 523 24 LEU HD2 H 0.605 0.001 1 276 523 24 LEU C C 178.379 0.000 1 277 523 24 LEU CA C 58.386 0.126 1 278 523 24 LEU CB C 41.318 0.020 1 279 523 24 LEU CD1 C 25.500 0.041 1 280 523 24 LEU N N 119.719 0.021 1 281 524 25 GLN H H 8.265 0.006 1 282 524 25 GLN HA H 3.552 0.003 1 283 524 25 GLN HB2 H 2.064 0.016 1 284 524 25 GLN HB3 H 2.268 0.006 1 285 524 25 GLN HG2 H 2.073 0.002 1 286 524 25 GLN HG3 H 2.326 0.004 1 287 524 25 GLN C C 177.441 0.000 1 288 524 25 GLN CA C 58.259 0.000 1 289 524 25 GLN CB C 29.097 0.067 1 290 524 25 GLN CG C 33.829 0.011 1 291 524 25 GLN N N 116.700 0.030 1 292 525 26 GLN H H 7.300 0.011 1 293 525 26 GLN HA H 3.777 0.002 1 294 525 26 GLN HB2 H 1.282 0.009 1 295 525 26 GLN HB3 H 1.837 0.008 1 296 525 26 GLN HG2 H 1.933 0.004 1 297 525 26 GLN HG3 H 2.135 0.003 1 298 525 26 GLN C C 179.278 0.000 1 299 525 26 GLN CA C 58.986 0.000 1 300 525 26 GLN CB C 28.545 0.014 1 301 525 26 GLN CG C 33.954 0.054 1 302 525 26 GLN N N 117.608 0.021 1 303 526 27 ILE H H 8.039 0.006 1 304 526 27 ILE HA H 3.434 0.002 1 305 526 27 ILE HB H 2.010 0.001 1 306 526 27 ILE HG12 H 0.994 0.006 1 307 526 27 ILE HG13 H 1.927 0.003 1 308 526 27 ILE HG2 H 0.815 0.006 1 309 526 27 ILE HD1 H 0.823 0.003 1 310 526 27 ILE C C 176.638 0.000 1 311 526 27 ILE CA C 66.116 0.032 1 312 526 27 ILE CB C 37.581 0.031 1 313 526 27 ILE CG1 C 29.343 0.067 1 314 526 27 ILE CG2 C 17.392 0.083 1 315 526 27 ILE CD1 C 14.523 0.190 1 316 526 27 ILE N N 119.883 0.043 1 317 527 28 VAL H H 8.052 0.003 1 318 527 28 VAL HA H 2.791 0.004 1 319 527 28 VAL HB H 1.575 0.002 1 320 527 28 VAL HG1 H -0.027 0.003 1 321 527 28 VAL HG2 H 0.347 0.002 1 322 527 28 VAL C C 176.957 0.000 1 323 527 28 VAL CA C 66.371 0.064 1 324 527 28 VAL CB C 30.623 0.025 1 325 527 28 VAL CG1 C 19.914 0.031 1 326 527 28 VAL CG2 C 22.980 0.126 1 327 527 28 VAL N N 119.535 0.050 1 328 528 29 ASN H H 8.172 0.006 1 329 528 29 ASN HA H 4.138 0.002 1 330 528 29 ASN HB2 H 2.688 0.003 1 331 528 29 ASN HB3 H 2.763 0.001 1 332 528 29 ASN C C 178.148 0.000 1 333 528 29 ASN CA C 55.696 0.000 1 334 528 29 ASN CB C 37.192 0.015 1 335 528 29 ASN N N 117.957 0.036 1 336 529 30 LEU H H 7.666 0.007 1 337 529 30 LEU HA H 4.166 0.010 1 338 529 30 LEU HB2 H 1.941 0.006 1 339 529 30 LEU HB3 H 1.941 0.006 1 340 529 30 LEU HG H 1.421 0.006 1 341 529 30 LEU HD1 H 0.988 0.008 1 342 529 30 LEU HD2 H 0.926 0.004 1 343 529 30 LEU C C 178.908 0.000 1 344 529 30 LEU CA C 57.870 0.130 1 345 529 30 LEU CB C 42.512 0.106 1 346 529 30 LEU CG C 27.304 0.123 1 347 529 30 LEU CD1 C 26.911 0.083 1 348 529 30 LEU CD2 C 23.608 0.020 1 349 529 30 LEU N N 120.654 0.008 1 350 530 31 ILE H H 8.543 0.005 1 351 530 31 ILE HA H 3.677 0.002 1 352 530 31 ILE HB H 1.782 0.003 1 353 530 31 ILE HG12 H -0.089 0.008 1 354 530 31 ILE HG13 H 1.481 0.004 1 355 530 31 ILE HG2 H 0.669 0.002 1 356 530 31 ILE HD1 H 0.230 0.002 1 357 530 31 ILE C C 180.762 0.000 1 358 530 31 ILE CA C 61.592 0.000 1 359 530 31 ILE CB C 34.726 0.051 1 360 530 31 ILE CG1 C 26.255 0.041 1 361 530 31 ILE CG2 C 18.432 0.025 1 362 530 31 ILE CD1 C 10.152 0.014 1 363 530 31 ILE N N 117.213 0.046 1 364 531 32 GLU H H 9.276 0.005 1 365 531 32 GLU HA H 3.940 0.004 1 366 531 32 GLU HB2 H 2.089 0.006 1 367 531 32 GLU HB3 H 2.089 0.006 1 368 531 32 GLU HG2 H 1.998 0.001 1 369 531 32 GLU HG3 H 1.998 0.001 1 370 531 32 GLU C C 178.698 0.000 1 371 531 32 GLU CA C 59.763 0.036 1 372 531 32 GLU CB C 27.691 0.157 1 373 531 32 GLU CG C 35.078 0.063 1 374 531 32 GLU N N 124.050 0.047 1 375 532 33 GLU H H 7.003 0.011 1 376 532 33 GLU HA H 3.995 0.006 1 377 532 33 GLU HB2 H 2.183 0.014 1 378 532 33 GLU HB3 H 2.183 0.014 1 379 532 33 GLU HG2 H 2.343 0.003 1 380 532 33 GLU HG3 H 2.498 0.001 1 381 532 33 GLU C C 178.030 0.000 1 382 532 33 GLU CA C 58.903 0.000 1 383 532 33 GLU CB C 29.666 0.021 1 384 532 33 GLU CG C 36.135 0.045 1 385 532 33 GLU N N 116.396 0.030 1 386 533 34 THR H H 7.611 0.006 1 387 533 34 THR HA H 4.328 0.000 1 388 533 34 THR C C 176.559 0.000 1 389 533 34 THR CA C 63.112 0.000 1 390 533 34 THR CB C 71.513 0.000 1 391 533 34 THR N N 107.227 0.019 1 392 534 35 GLY H H 7.618 0.007 1 393 534 35 GLY HA2 H 3.941 0.001 1 394 534 35 GLY HA3 H 4.248 0.001 1 395 534 35 GLY C C 174.199 0.000 1 396 534 35 GLY CA C 45.527 0.000 1 397 534 35 GLY N N 106.448 0.024 1 398 535 36 HIS H H 8.430 0.006 1 399 535 36 HIS HA H 4.909 0.004 1 400 535 36 HIS HB2 H 3.118 0.002 1 401 535 36 HIS HB3 H 3.244 0.001 1 402 535 36 HIS HD2 H 7.241 0.000 1 403 535 36 HIS HE1 H 8.544 0.000 1 404 535 36 HIS C C 172.641 0.000 1 405 535 36 HIS CA C 53.806 0.008 1 406 535 36 HIS CB C 27.013 0.000 1 407 535 36 HIS CD2 C 119.973 0.000 1 408 535 36 HIS CE1 C 137.182 0.000 1 409 535 36 HIS N N 121.292 0.101 1 410 536 37 PHE H H 7.173 0.001 1 411 536 37 PHE HA H 5.282 0.002 1 412 536 37 PHE HB2 H 2.108 0.003 1 413 536 37 PHE HB3 H 2.551 0.002 1 414 536 37 PHE HD1 H 6.555 0.000 1 415 536 37 PHE HD2 H 6.555 0.000 1 416 536 37 PHE HE1 H 7.528 0.000 1 417 536 37 PHE HE2 H 7.528 0.000 1 418 536 37 PHE C C 173.438 0.000 1 419 536 37 PHE CA C 55.736 0.048 1 420 536 37 PHE CB C 42.099 0.052 1 421 536 37 PHE CD1 C 131.712 0.000 1 422 536 37 PHE CE1 C 131.399 0.000 1 423 536 37 PHE N N 115.908 0.013 1 424 537 38 HIS H H 9.185 0.005 1 425 537 38 HIS HA H 4.667 0.000 1 426 537 38 HIS HB2 H 3.024 0.000 1 427 537 38 HIS HB3 H 3.024 0.000 1 428 537 38 HIS HD2 H 7.100 0.000 1 429 537 38 HIS HE1 H 8.366 0.000 1 430 537 38 HIS C C 172.182 0.000 1 431 537 38 HIS CA C 55.264 0.035 1 432 537 38 HIS CB C 32.118 0.073 1 433 537 38 HIS CD2 C 119.821 0.000 1 434 537 38 HIS CE1 C 136.476 0.000 1 435 537 38 HIS N N 117.767 0.048 1 436 538 39 ILE H H 8.649 0.008 1 437 538 39 ILE HA H 4.986 0.002 1 438 538 39 ILE HB H 1.947 0.002 1 439 538 39 ILE HG12 H 1.313 0.005 1 440 538 39 ILE HG13 H 1.814 0.001 1 441 538 39 ILE HG2 H 1.213 0.003 1 442 538 39 ILE HD1 H 1.112 0.004 1 443 538 39 ILE C C 176.686 0.000 1 444 538 39 ILE CA C 60.271 0.000 1 445 538 39 ILE CB C 39.400 0.000 1 446 538 39 ILE CG1 C 28.320 0.016 1 447 538 39 ILE CG2 C 18.530 0.027 1 448 538 39 ILE CD1 C 13.911 0.022 1 449 538 39 ILE N N 123.861 0.076 1 450 539 40 THR H H 9.118 0.002 1 451 539 40 THR HA H 4.726 0.000 1 452 539 40 THR C C 173.788 0.000 1 453 539 40 THR CA C 60.256 0.000 1 454 539 40 THR CB C 70.391 0.000 1 455 539 40 THR N N 119.438 0.025 1 456 540 41 ASN H H 8.569 0.002 1 457 540 41 ASN HA H 4.542 0.000 1 458 540 41 ASN C C 176.815 0.000 1 459 540 41 ASN CA C 56.202 0.000 1 460 540 41 ASN CB C 38.371 0.000 1 461 540 41 ASN N N 114.191 0.024 1 462 541 42 THR H H 7.913 0.004 1 463 541 42 THR HA H 4.688 0.002 1 464 541 42 THR HB H 4.385 0.002 1 465 541 42 THR HG2 H 1.163 0.001 1 466 541 42 THR C C 175.793 0.000 1 467 541 42 THR CA C 61.897 0.061 1 468 541 42 THR CB C 71.614 0.021 1 469 541 42 THR CG2 C 22.437 0.090 1 470 541 42 THR N N 102.711 0.037 1 471 542 43 THR H H 8.164 0.004 1 472 542 43 THR HA H 5.196 0.002 1 473 542 43 THR HB H 4.027 0.004 1 474 542 43 THR HG2 H 1.032 0.002 1 475 542 43 THR C C 170.174 0.000 1 476 542 43 THR CA C 61.241 0.133 1 477 542 43 THR CB C 72.559 0.157 1 478 542 43 THR CG2 C 22.279 0.041 1 479 542 43 THR N N 115.756 0.015 1 480 543 44 PHE H H 9.363 0.005 1 481 543 44 PHE HA H 4.754 0.008 1 482 543 44 PHE HB2 H 2.622 0.002 1 483 543 44 PHE HB3 H 3.218 0.001 1 484 543 44 PHE HD1 H 7.070 0.000 1 485 543 44 PHE HD2 H 7.070 0.000 1 486 543 44 PHE HE1 H 7.108 0.000 1 487 543 44 PHE HE2 H 7.108 0.000 1 488 543 44 PHE C C 173.268 0.000 1 489 543 44 PHE CA C 57.809 0.104 1 490 543 44 PHE CB C 41.077 0.037 1 491 543 44 PHE CD1 C 131.688 0.000 1 492 543 44 PHE CD2 C 131.688 0.000 1 493 543 44 PHE CE1 C 129.762 0.000 1 494 543 44 PHE CE2 C 129.762 0.000 1 495 543 44 PHE N N 122.724 0.020 1 496 544 45 ASP H H 8.751 0.005 1 497 544 45 ASP HA H 6.057 0.003 1 498 544 45 ASP HB2 H 2.450 0.005 1 499 544 45 ASP HB3 H 2.572 0.008 1 500 544 45 ASP C C 175.674 0.000 1 501 544 45 ASP CA C 52.913 0.027 1 502 544 45 ASP CB C 42.879 0.031 1 503 544 45 ASP N N 128.063 0.018 1 504 545 46 PHE H H 8.662 0.003 1 505 545 46 PHE HA H 4.925 0.004 1 506 545 46 PHE HB2 H 3.126 0.003 1 507 545 46 PHE HB3 H 3.323 0.002 1 508 545 46 PHE HD1 H 7.013 0.000 1 509 545 46 PHE HD2 H 7.013 0.000 1 510 545 46 PHE HE1 H 6.985 0.000 1 511 545 46 PHE HE2 H 6.985 0.000 1 512 545 46 PHE C C 171.897 0.000 1 513 545 46 PHE CA C 56.380 0.059 1 514 545 46 PHE CB C 41.371 0.031 1 515 545 46 PHE CD1 C 132.979 0.000 1 516 545 46 PHE CD2 C 132.979 0.000 1 517 545 46 PHE CE1 C 128.357 0.000 1 518 545 46 PHE CE2 C 128.357 0.000 1 519 545 46 PHE N N 114.137 0.029 1 520 546 47 ASP H H 9.219 0.002 1 521 546 47 ASP HA H 5.019 0.003 1 522 546 47 ASP HB2 H 2.480 0.002 1 523 546 47 ASP HB3 H 2.764 0.003 1 524 546 47 ASP C C 178.950 0.000 1 525 546 47 ASP CA C 52.045 0.025 1 526 546 47 ASP CB C 43.129 0.015 1 527 546 47 ASP N N 121.001 0.018 1 528 547 48 LEU H H 8.623 0.003 1 529 547 48 LEU HA H 4.104 0.005 1 530 547 48 LEU HB2 H 1.652 0.002 1 531 547 48 LEU HB3 H 1.982 0.004 1 532 547 48 LEU HG H 1.091 0.003 1 533 547 48 LEU HD2 H 1.035 0.002 1 534 547 48 LEU C C 178.679 0.000 1 535 547 48 LEU CA C 58.272 0.033 1 536 547 48 LEU CB C 43.101 0.007 1 537 547 48 LEU CG C 26.560 0.000 1 538 547 48 LEU CD2 C 24.385 0.056 1 539 547 48 LEU N N 126.156 0.041 1 540 548 49 CYS H H 8.820 0.004 1 541 548 49 CYS HA H 4.021 0.002 1 542 548 49 CYS HB2 H 2.954 0.008 1 543 548 49 CYS HB3 H 3.065 0.001 1 544 548 49 CYS C C 174.884 0.000 1 545 548 49 CYS CA C 61.823 0.135 1 546 548 49 CYS CB C 27.228 0.032 1 547 548 49 CYS N N 113.743 0.026 1 548 549 50 SER H H 7.720 0.005 1 549 549 50 SER HA H 4.456 0.000 1 550 549 50 SER C C 173.519 0.000 1 551 549 50 SER CA C 58.515 0.000 1 552 549 50 SER CB C 64.459 0.000 1 553 549 50 SER N N 113.613 0.015 1 554 550 51 LEU H H 6.779 0.005 1 555 550 51 LEU HA H 4.471 0.004 1 556 550 51 LEU HB2 H 1.433 0.005 1 557 550 51 LEU HB3 H 1.889 0.007 1 558 550 51 LEU HG H 2.210 0.004 1 559 550 51 LEU HD1 H 0.967 0.002 1 560 550 51 LEU HD2 H 1.021 0.002 1 561 550 51 LEU C C 176.903 0.000 1 562 550 51 LEU CA C 53.498 0.060 1 563 550 51 LEU CB C 43.619 0.062 1 564 550 51 LEU CG C 26.173 0.000 1 565 550 51 LEU CD1 C 27.139 0.021 1 566 550 51 LEU CD2 C 21.977 0.056 1 567 550 51 LEU N N 118.126 0.041 1 568 551 52 ASP H H 9.082 0.004 1 569 551 52 ASP HA H 4.665 0.003 1 570 551 52 ASP HB2 H 2.833 0.007 1 571 551 52 ASP HB3 H 3.018 0.003 1 572 551 52 ASP C C 176.382 0.000 1 573 551 52 ASP CA C 53.535 0.016 1 574 551 52 ASP CB C 42.051 0.000 1 575 551 52 ASP N N 121.893 0.018 1 576 552 53 LYS H H 8.601 0.002 1 577 552 53 LYS HA H 4.149 0.004 1 578 552 53 LYS HB2 H 1.743 0.002 1 579 552 53 LYS HB3 H 1.743 0.002 1 580 552 53 LYS HG2 H 1.316 0.004 1 581 552 53 LYS HG3 H 1.450 0.003 1 582 552 53 LYS HD2 H 1.427 0.008 1 583 552 53 LYS HD3 H 1.427 0.008 1 584 552 53 LYS HE2 H 2.326 0.004 1 585 552 53 LYS HE3 H 2.509 0.001 1 586 552 53 LYS C C 179.021 0.000 1 587 552 53 LYS CA C 60.233 0.000 1 588 552 53 LYS CB C 32.495 0.000 1 589 552 53 LYS CG C 25.614 0.026 1 590 552 53 LYS CD C 29.410 0.000 1 591 552 53 LYS CE C 41.562 0.087 1 592 552 53 LYS N N 121.414 0.023 1 593 553 54 THR H H 8.244 0.004 1 594 553 54 THR HA H 3.910 0.002 1 595 553 54 THR HB H 4.189 0.003 1 596 553 54 THR HG2 H 1.262 0.001 1 597 553 54 THR C C 177.036 0.000 1 598 553 54 THR CA C 66.065 0.019 1 599 553 54 THR CB C 68.436 0.129 1 600 553 54 THR CG2 C 22.212 0.002 1 601 553 54 THR N N 113.449 0.032 1 602 554 55 THR H H 7.862 0.005 1 603 554 55 THR HA H 3.828 0.006 1 604 554 55 THR HB H 4.314 0.007 1 605 554 55 THR HG2 H 1.169 0.002 1 606 554 55 THR C C 176.156 0.000 1 607 554 55 THR CA C 66.779 0.024 1 608 554 55 THR CB C 67.976 0.059 1 609 554 55 THR CG2 C 23.100 0.000 1 610 554 55 THR N N 120.799 0.023 1 611 555 56 VAL H H 7.970 0.141 1 612 555 56 VAL HA H 3.366 0.001 1 613 555 56 VAL HB H 2.300 0.002 1 614 555 56 VAL HG1 H 0.845 0.005 1 615 555 56 VAL HG2 H 1.062 0.004 1 616 555 56 VAL C C 177.296 0.000 1 617 555 56 VAL CA C 68.041 0.136 1 618 555 56 VAL CB C 31.715 0.018 1 619 555 56 VAL CG1 C 20.359 0.092 1 620 555 56 VAL CG2 C 24.340 0.068 1 621 555 56 VAL N N 122.618 0.015 1 622 556 57 ARG H H 8.342 0.003 1 623 556 57 ARG HA H 4.420 0.002 1 624 556 57 ARG HB2 H 1.925 0.004 1 625 556 57 ARG HB3 H 1.925 0.004 1 626 556 57 ARG HG2 H 1.798 0.003 1 627 556 57 ARG HG3 H 1.798 0.003 1 628 556 57 ARG HD2 H 3.171 0.004 1 629 556 57 ARG HD3 H 3.294 0.011 1 630 556 57 ARG C C 180.076 0.000 1 631 556 57 ARG CA C 58.628 0.123 1 632 556 57 ARG CB C 29.147 0.104 1 633 556 57 ARG CG C 27.804 0.069 1 634 556 57 ARG CD C 43.014 0.021 1 635 556 57 ARG N N 118.700 0.023 1 636 557 58 LYS H H 7.670 0.004 1 637 557 58 LYS HA H 3.913 0.002 1 638 557 58 LYS HB2 H 1.674 0.003 1 639 557 58 LYS HB3 H 1.914 0.002 1 640 557 58 LYS HG2 H 1.380 0.013 1 641 557 58 LYS HG3 H 1.380 0.013 1 642 557 58 LYS HD2 H 1.618 0.006 1 643 557 58 LYS HD3 H 1.618 0.006 1 644 557 58 LYS HE2 H 2.850 0.002 1 645 557 58 LYS HE3 H 2.915 0.002 1 646 557 58 LYS C C 178.774 0.000 1 647 557 58 LYS CA C 59.270 0.000 1 648 557 58 LYS CB C 32.075 0.037 1 649 557 58 LYS CG C 25.630 0.011 1 650 557 58 LYS CD C 29.366 0.072 1 651 557 58 LYS CE C 42.125 0.000 1 652 557 58 LYS N N 120.947 0.034 1 653 558 59 LEU H H 8.166 0.004 1 654 558 59 LEU HA H 3.704 0.002 1 655 558 59 LEU HB2 H 1.459 0.003 1 656 558 59 LEU HB3 H 2.186 0.003 1 657 558 59 LEU HG H 1.840 0.007 1 658 558 59 LEU HD1 H 0.898 0.001 1 659 558 59 LEU HD2 H 0.938 0.004 1 660 558 59 LEU C C 178.702 0.000 1 661 558 59 LEU CA C 58.682 0.000 1 662 558 59 LEU CB C 42.744 0.029 1 663 558 59 LEU CG C 26.693 0.145 1 664 558 59 LEU CD2 C 25.700 0.040 1 665 558 59 LEU N N 120.582 0.016 1 666 559 60 GLN H H 8.441 0.003 1 667 559 60 GLN HA H 3.869 0.005 1 668 559 60 GLN HB2 H 2.041 0.005 1 669 559 60 GLN HB3 H 2.388 0.005 1 670 559 60 GLN HG2 H 2.282 0.003 1 671 559 60 GLN HG3 H 2.575 0.003 1 672 559 60 GLN C C 179.502 0.000 1 673 559 60 GLN CA C 59.568 0.106 1 674 559 60 GLN CB C 28.527 0.084 1 675 559 60 GLN CG C 35.101 0.028 1 676 559 60 GLN N N 115.514 0.022 1 677 560 61 SER H H 7.883 0.002 1 678 560 61 SER HA H 4.310 0.004 1 679 560 61 SER HB2 H 3.984 0.000 1 680 560 61 SER HB3 H 3.984 0.000 1 681 560 61 SER C C 176.997 0.000 1 682 560 61 SER CA C 61.535 0.036 1 683 560 61 SER CB C 62.810 0.049 1 684 560 61 SER N N 115.703 0.014 1 685 561 62 TYR H H 7.856 0.004 1 686 561 62 TYR HA H 4.667 0.001 1 687 561 62 TYR HB2 H 3.089 0.006 1 688 561 62 TYR HB3 H 3.188 0.003 1 689 561 62 TYR HD1 H 6.911 0.000 1 690 561 62 TYR HD2 H 6.911 0.000 1 691 561 62 TYR HE1 H 6.650 0.000 1 692 561 62 TYR HE2 H 6.650 0.000 1 693 561 62 TYR C C 178.019 0.000 1 694 561 62 TYR CA C 57.854 0.000 1 695 561 62 TYR CB C 36.842 0.033 1 696 561 62 TYR CD1 C 131.175 0.000 1 697 561 62 TYR CD2 C 131.175 0.000 1 698 561 62 TYR CE1 C 117.998 0.000 1 699 561 62 TYR CE2 C 117.998 0.000 1 700 561 62 TYR N N 121.470 0.022 1 701 562 63 LEU H H 7.618 0.003 1 702 562 63 LEU HA H 4.233 0.005 1 703 562 63 LEU HB2 H 1.682 0.008 1 704 562 63 LEU HB3 H 1.832 0.003 1 705 562 63 LEU HG H 1.860 0.003 1 706 562 63 LEU HD1 H 0.857 0.002 1 707 562 63 LEU HD2 H 0.838 0.008 1 708 562 63 LEU C C 178.086 0.000 1 709 562 63 LEU CA C 55.989 0.000 1 710 562 63 LEU CB C 41.606 0.012 1 711 562 63 LEU CG C 27.540 0.000 1 712 562 63 LEU CD1 C 25.902 0.023 1 713 562 63 LEU CD2 C 23.959 0.089 1 714 562 63 LEU N N 117.382 0.014 1 715 563 64 GLU H H 7.724 0.006 1 716 563 64 GLU HA H 4.313 0.004 1 717 563 64 GLU HB2 H 2.147 0.004 1 718 563 64 GLU HB3 H 2.147 0.004 1 719 563 64 GLU HG2 H 2.341 0.002 1 720 563 64 GLU HG3 H 2.428 0.010 1 721 563 64 GLU C C 177.407 0.000 1 722 563 64 GLU CA C 57.577 0.032 1 723 563 64 GLU CB C 30.072 0.000 1 724 563 64 GLU CG C 36.020 0.000 1 725 563 64 GLU N N 119.602 0.020 1 726 564 65 THR H H 8.019 0.003 1 727 564 65 THR HA H 4.416 0.033 1 728 564 65 THR HB H 4.371 0.004 1 729 564 65 THR HG2 H 1.271 0.000 1 730 564 65 THR C C 174.998 0.000 1 731 564 65 THR CA C 62.021 0.118 1 732 564 65 THR CB C 69.690 0.000 1 733 564 65 THR N N 112.400 0.022 1 734 565 66 SER H H 8.136 0.004 1 735 565 66 SER HA H 4.463 0.003 1 736 565 66 SER HB2 H 3.920 0.003 1 737 565 66 SER HB3 H 3.920 0.003 1 738 565 66 SER C C 175.109 0.000 1 739 565 66 SER CA C 58.814 0.133 1 740 565 66 SER CB C 63.945 0.000 1 741 565 66 SER N N 117.680 0.021 1 742 566 67 GLY H H 8.510 0.002 1 743 566 67 GLY HA2 H 4.060 0.000 1 744 566 67 GLY HA3 H 4.060 0.000 1 745 566 67 GLY C C 174.384 0.000 1 746 566 67 GLY CA C 45.575 0.000 1 747 566 67 GLY N N 111.023 0.009 1 748 567 68 THR H H 8.061 0.003 1 749 567 68 THR HA H 4.405 0.056 1 750 567 68 THR HB H 4.295 0.002 1 751 567 68 THR HG2 H 1.191 0.000 1 752 567 68 THR C C 173.995 0.000 1 753 567 68 THR CA C 61.713 0.030 1 754 567 68 THR CB C 70.013 0.000 1 755 567 68 THR CG2 C 21.558 0.000 1 756 567 68 THR N N 113.077 0.018 1 757 568 69 SER H H 8.030 0.001 1 758 568 69 SER HA H 4.287 0.001 1 759 568 69 SER HB2 H 3.855 0.001 1 760 568 69 SER HB3 H 3.855 0.001 1 761 568 69 SER CA C 60.165 0.036 1 762 568 69 SER CB C 64.905 0.043 1 763 568 69 SER N N 123.642 0.010 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D HNHA' stop_ loop_ _Sample_label $Dot1L-AF9 stop_ _Sample_conditions_label $Dot1L-AF9_NMR_Sample_Conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Dot1L Histone lysine N-methyltransferase' _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 1 876 1 THR C C 173.934 0.000 1 2 876 1 THR CA C 62.068 0.012 1 3 876 1 THR CB C 69.694 0.025 1 4 876 1 THR CG2 C 21.575 0.000 1 5 877 2 ASN H H 8.445 0.004 1 6 877 2 ASN HA H 4.681 0.002 1 7 877 2 ASN HB2 H 2.819 0.006 1 8 877 2 ASN HB3 H 2.666 0.001 1 9 877 2 ASN C C 173.789 0.000 1 10 877 2 ASN CA C 53.568 0.066 1 11 877 2 ASN CB C 39.603 0.101 1 12 877 2 ASN N N 121.618 0.059 1 13 878 3 LYS H H 8.003 0.002 1 14 878 3 LYS HA H 4.561 0.004 1 15 878 3 LYS HB2 H 1.627 0.014 1 16 878 3 LYS HB3 H 1.627 0.014 1 17 878 3 LYS HG2 H 1.274 0.005 1 18 878 3 LYS HG3 H 1.274 0.005 1 19 878 3 LYS HD2 H 1.558 0.010 1 20 878 3 LYS HD3 H 1.558 0.010 1 21 878 3 LYS HE2 H 2.879 0.006 1 22 878 3 LYS HE3 H 2.879 0.006 1 23 878 3 LYS C C 175.242 0.000 1 24 878 3 LYS CA C 56.388 0.084 1 25 878 3 LYS CB C 35.493 0.054 1 26 878 3 LYS CG C 24.374 0.040 1 27 878 3 LYS CD C 29.168 0.038 1 28 878 3 LYS CE C 42.186 0.054 1 29 878 3 LYS N N 120.707 0.017 1 30 879 4 LEU H H 9.201 0.004 1 31 879 4 LEU HA H 4.288 0.006 1 32 879 4 LEU HB2 H 1.609 0.004 1 33 879 4 LEU HB3 H 0.909 0.004 1 34 879 4 LEU HG H 1.186 0.002 1 35 879 4 LEU HD1 H 0.643 0.005 1 36 879 4 LEU HD2 H 0.462 0.056 1 37 879 4 LEU CA C 51.660 0.119 1 38 879 4 LEU CB C 44.539 0.051 1 39 879 4 LEU CG C 26.117 0.044 1 40 879 4 LEU CD1 C 27.922 0.129 1 41 879 4 LEU CD2 C 22.696 0.070 1 42 879 4 LEU N N 125.553 0.014 1 43 880 5 PRO HA H 4.738 0.001 1 44 880 5 PRO HB2 H 2.093 0.003 1 45 880 5 PRO HB3 H 1.972 0.004 1 46 880 5 PRO HG2 H 2.191 0.003 1 47 880 5 PRO HG3 H 1.867 0.005 1 48 880 5 PRO HD2 H 3.582 0.003 1 49 880 5 PRO HD3 H 3.218 0.004 1 50 880 5 PRO C C 176.969 0.000 1 51 880 5 PRO CA C 63.001 0.105 1 52 880 5 PRO CB C 32.763 0.061 1 53 880 5 PRO CG C 26.912 0.056 1 54 880 5 PRO CD C 50.600 0.048 1 55 881 6 VAL H H 9.132 0.002 1 56 881 6 VAL HA H 4.045 0.002 1 57 881 6 VAL HB H 0.428 0.005 1 58 881 6 VAL HG1 H 0.640 0.001 1 59 881 6 VAL HG2 H 0.684 0.002 1 60 881 6 VAL C C 174.130 0.000 1 61 881 6 VAL CA C 61.329 0.116 1 62 881 6 VAL CB C 33.701 0.045 1 63 881 6 VAL CG1 C 22.029 0.000 1 64 881 6 VAL CG2 C 22.094 0.086 1 65 881 6 VAL N N 125.984 0.016 1 66 882 7 SER H H 8.054 0.004 1 67 882 7 SER HA H 5.419 0.002 1 68 882 7 SER HB2 H 3.589 0.005 1 69 882 7 SER HB3 H 3.481 0.002 1 70 882 7 SER C C 173.837 0.000 1 71 882 7 SER CA C 56.895 0.092 1 72 882 7 SER CB C 65.538 0.029 1 73 882 7 SER N N 121.443 0.025 1 74 883 8 ILE H H 9.650 0.002 1 75 883 8 ILE HA H 4.694 0.001 1 76 883 8 ILE HB H 2.105 0.003 1 77 883 8 ILE HG12 H 1.757 0.003 1 78 883 8 ILE HG13 H 1.404 0.002 1 79 883 8 ILE HG2 H 0.850 0.002 1 80 883 8 ILE HD1 H 0.972 0.002 1 81 883 8 ILE CA C 57.639 0.000 1 82 883 8 ILE CB C 41.457 0.000 1 83 883 8 ILE CG1 C 27.631 0.000 1 84 883 8 ILE CG2 C 15.981 0.000 1 85 883 8 ILE CD1 C 13.430 0.000 1 86 883 8 ILE N N 128.603 0.015 1 87 884 9 PRO HA H 4.531 0.003 1 88 884 9 PRO HB2 H 2.456 0.004 1 89 884 9 PRO HB3 H 2.034 0.009 1 90 884 9 PRO HG2 H 2.195 0.001 1 91 884 9 PRO HG3 H 2.014 0.008 1 92 884 9 PRO HD2 H 4.026 0.002 1 93 884 9 PRO HD3 H 3.605 0.001 1 94 884 9 PRO C C 177.927 0.000 1 95 884 9 PRO CA C 63.341 0.095 1 96 884 9 PRO CB C 31.881 0.106 1 97 884 9 PRO CG C 27.953 0.119 1 98 884 9 PRO CD C 51.735 0.038 1 99 885 10 LEU H H 8.550 0.003 1 100 885 10 LEU HA H 3.952 0.002 1 101 885 10 LEU HB2 H 1.481 0.004 1 102 885 10 LEU HB3 H 1.481 0.004 1 103 885 10 LEU HG H 1.229 0.002 1 104 885 10 LEU HD1 H 0.810 0.001 1 105 885 10 LEU HD2 H 0.868 0.002 1 106 885 10 LEU C C 178.565 0.000 1 107 885 10 LEU CA C 56.773 0.054 1 108 885 10 LEU CB C 41.024 0.015 1 109 885 10 LEU CG C 26.756 0.028 1 110 885 10 LEU CD1 C 25.431 0.049 1 111 885 10 LEU CD2 C 22.916 0.066 1 112 885 10 LEU N N 125.904 0.026 1 113 886 11 ALA H H 8.247 0.003 1 114 886 11 ALA HA H 4.203 0.003 1 115 886 11 ALA HB H 1.414 0.001 1 116 886 11 ALA C C 178.999 0.000 1 117 886 11 ALA CA C 53.696 0.094 1 118 886 11 ALA CB C 18.514 0.059 1 119 886 11 ALA N N 116.856 0.019 1 120 887 12 SER H H 7.650 0.003 1 121 887 12 SER HA H 4.401 0.002 1 122 887 12 SER HB2 H 3.355 0.000 1 123 887 12 SER HB3 H 3.221 0.000 1 124 887 12 SER C C 172.720 0.000 1 125 887 12 SER CA C 59.684 0.055 1 126 887 12 SER CB C 65.286 0.011 1 127 887 12 SER N N 111.099 0.021 1 128 888 13 VAL H H 7.312 0.004 1 129 888 13 VAL HA H 4.607 0.003 1 130 888 13 VAL HB H 1.791 0.002 1 131 888 13 VAL HG1 H 0.473 0.002 1 132 888 13 VAL HG2 H 0.571 0.001 1 133 888 13 VAL C C 173.627 0.000 1 134 888 13 VAL CA C 59.465 0.174 1 135 888 13 VAL CB C 36.582 0.063 1 136 888 13 VAL CG1 C 21.785 0.093 1 137 888 13 VAL CG2 C 16.364 0.083 1 138 888 13 VAL N N 109.928 0.038 1 139 889 14 VAL H H 9.255 0.005 1 140 889 14 VAL HA H 4.230 0.000 1 141 889 14 VAL HB H 1.788 0.002 1 142 889 14 VAL HG1 H 0.789 0.003 1 143 889 14 VAL HG2 H 0.793 0.000 1 144 889 14 VAL C C 176.777 0.000 1 145 889 14 VAL CA C 60.957 0.049 1 146 889 14 VAL CB C 33.370 0.046 1 147 889 14 VAL CG1 C 20.772 0.067 1 148 889 14 VAL CG2 C 20.461 0.000 1 149 889 14 VAL N N 119.666 0.028 1 150 890 15 LEU H H 8.829 0.003 1 151 890 15 LEU HA H 4.335 0.002 1 152 890 15 LEU HB2 H 1.570 0.002 1 153 890 15 LEU HB3 H 1.420 0.004 1 154 890 15 LEU HG H 0.904 0.003 1 155 890 15 LEU HD2 H 0.694 0.003 1 156 890 15 LEU CA C 52.488 0.037 1 157 890 15 LEU CB C 41.512 0.000 1 158 890 15 LEU CG C 25.896 0.000 1 159 890 15 LEU CD2 C 23.459 0.076 1 160 890 15 LEU N N 128.822 0.009 1 161 891 16 PRO HA H 4.342 0.003 1 162 891 16 PRO HB2 H 2.243 0.001 1 163 891 16 PRO HB3 H 1.716 0.008 1 164 891 16 PRO HG2 H 1.923 0.003 1 165 891 16 PRO HG3 H 1.815 0.005 1 166 891 16 PRO HD2 H 3.672 0.005 1 167 891 16 PRO HD3 H 3.258 0.006 1 168 891 16 PRO C C 176.928 0.000 1 169 891 16 PRO CA C 62.992 0.110 1 170 891 16 PRO CB C 32.179 0.123 1 171 891 16 PRO CG C 27.321 0.002 1 172 891 16 PRO CD C 50.326 0.051 1 173 892 17 SER H H 8.509 0.006 1 174 892 17 SER HA H 4.326 0.007 1 175 892 17 SER HB2 H 3.858 0.003 1 176 892 17 SER HB3 H 3.711 0.001 1 177 892 17 SER C C 175.357 0.000 1 178 892 17 SER CA C 59.127 0.055 1 179 892 17 SER CB C 63.412 0.027 1 180 892 17 SER N N 117.423 0.037 1 181 893 18 ARG H H 8.493 0.003 1 182 893 18 ARG HA H 4.285 0.004 1 183 893 18 ARG HB2 H 1.870 0.002 1 184 893 18 ARG HB3 H 1.790 0.004 1 185 893 18 ARG HG2 H 1.656 0.007 1 186 893 18 ARG HG3 H 1.656 0.007 1 187 893 18 ARG HD2 H 3.203 0.003 1 188 893 18 ARG HD3 H 3.203 0.003 1 189 893 18 ARG C C 176.576 0.000 1 190 893 18 ARG CA C 56.778 0.050 1 191 893 18 ARG CB C 30.521 0.041 1 192 893 18 ARG CG C 26.897 0.118 1 193 893 18 ARG CD C 43.425 0.042 1 194 893 18 ARG N N 122.328 0.043 1 195 894 19 ALA H H 8.093 0.011 1 196 894 19 ALA HA H 4.338 0.002 1 197 894 19 ALA HB H 1.410 0.005 1 198 894 19 ALA C C 177.907 0.000 1 199 894 19 ALA CA C 52.928 0.136 1 200 894 19 ALA CB C 19.146 0.050 1 201 894 19 ALA N N 123.798 0.062 1 202 895 20 GLU H H 8.190 0.009 1 203 895 20 GLU HA H 4.194 0.003 1 204 895 20 GLU HB2 H 1.990 0.017 1 205 895 20 GLU HB3 H 1.990 0.017 1 206 895 20 GLU HG2 H 2.258 0.001 1 207 895 20 GLU HG3 H 2.258 0.001 1 208 895 20 GLU C C 176.962 0.000 1 209 895 20 GLU CA C 57.107 0.012 1 210 895 20 GLU CB C 30.114 0.004 1 211 895 20 GLU CG C 36.033 0.041 1 212 895 20 GLU N N 119.271 0.054 1 213 896 21 ARG H H 8.157 0.006 1 214 896 21 ARG HA H 4.292 0.006 1 215 896 21 ARG HB2 H 1.873 0.003 1 216 896 21 ARG HB3 H 1.785 0.008 1 217 896 21 ARG HG2 H 1.652 0.006 1 218 896 21 ARG HG3 H 1.652 0.006 1 219 896 21 ARG HD2 H 3.201 0.006 1 220 896 21 ARG HD3 H 3.201 0.006 1 221 896 21 ARG C C 176.239 0.000 1 222 896 21 ARG CA C 56.479 0.205 1 223 896 21 ARG CB C 30.641 0.090 1 224 896 21 ARG CG C 26.990 0.136 1 225 896 21 ARG CD C 43.347 0.000 1 226 896 21 ARG N N 120.960 0.029 1 227 897 22 ALA H H 8.167 0.007 1 228 897 22 ALA HA H 4.303 0.004 1 229 897 22 ALA HB H 1.397 0.008 1 230 897 22 ALA C C 177.700 0.000 1 231 897 22 ALA CA C 52.333 0.308 1 232 897 22 ALA CB C 19.132 0.056 1 233 897 22 ALA N N 124.386 0.045 1 234 898 23 ARG H H 8.188 0.004 1 235 898 23 ARG HA H 4.374 0.003 1 236 898 23 ARG HB2 H 1.886 0.004 1 237 898 23 ARG HB3 H 1.790 0.005 1 238 898 23 ARG HG2 H 1.661 0.006 1 239 898 23 ARG HG3 H 1.661 0.006 1 240 898 23 ARG HD2 H 3.198 0.000 1 241 898 23 ARG HD3 H 3.198 0.000 1 242 898 23 ARG C C 176.341 0.000 1 243 898 23 ARG CA C 56.229 0.073 1 244 898 23 ARG CB C 31.058 0.027 1 245 898 23 ARG CG C 27.181 0.139 1 246 898 23 ARG CD C 43.442 0.040 1 247 898 23 ARG N N 120.178 0.089 1 248 899 24 SER H H 8.383 0.003 1 249 899 24 SER HA H 4.539 0.003 1 250 899 24 SER HB2 H 3.897 0.001 1 251 899 24 SER HB3 H 3.897 0.001 1 252 899 24 SER C C 173.882 0.000 1 253 899 24 SER CA C 58.347 0.026 1 254 899 24 SER CB C 63.988 0.035 1 255 899 24 SER N N 117.603 0.025 1 256 900 25 THR H H 7.818 0.002 1 257 900 25 THR HA H 4.189 0.036 1 258 900 25 THR HB H 4.222 0.038 1 259 900 25 THR HG2 H 1.156 0.001 1 260 900 25 THR CA C 63.327 0.102 1 261 900 25 THR CB C 70.782 0.048 1 262 900 25 THR N N 120.688 0.013 1 stop_ save_