data_25130 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of LEDGF/p75 IBD in complex with MLL1 peptide (140-160) ; _BMRB_accession_number 25130 _BMRB_flat_file_name bmr25130.str _Entry_type original _Submission_date 2014-08-05 _Accession_date 2014-08-05 _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 Cermakova Katerina . . 2 Tesina Petr . . 3 Demeulemeester Jonas . . 4 'El Ashkar' Sara . . 5 Mereau Helene . . 6 Schwaller Juerg . . 7 Rezacova Pavlina . . 8 Veverka Vaclav . . 9 'De Rijck' Jan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 614 "13C chemical shifts" 372 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-26 update BMRB 'update entry citation' 2014-08-25 update author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Validation and Structural Characterization of the LEDGF/p75-MLL Interface as a New Target for the Treatment of MLL-Dependent Leukemia.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25082813 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cermakova Katerina . . 2 Tesina Petr . . 3 Demeulemeester Jonas . . 4 'El Ashkar' Sara . . 5 Mereau Helene . . 6 Schwaller Juerg . . 7 Rezacova Pavlina . . 8 Veverka Vaclav . . 9 'De Rijck' Jan . . stop_ _Journal_abbreviation 'Cancer Res.' _Journal_name_full 'Cancer research' _Journal_volume 74 _Journal_issue 18 _Journal_ISSN 1538-7445 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5139 _Page_last 5151 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'LEDGF/p75 IBD in complex with MLL1 peptide (140-160)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MLL1 peptide (140-160)' $MLL1_140-160 'LEDGF/p75 IBD' $IBD 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_MLL1_140-160 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MLL1_140-160 _Molecular_mass 2272.364 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GGSGEDEQFLGFGSDEEVRV R ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 140 GLY 2 141 GLY 3 142 SER 4 143 GLY 5 144 GLU 6 145 ASP 7 146 GLU 8 147 GLN 9 148 PHE 10 149 LEU 11 150 GLY 12 151 PHE 13 152 GLY 14 153 SER 15 154 ASP 16 155 GLU 17 156 GLU 18 157 VAL 19 158 ARG 20 159 VAL 21 160 ARG 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 PDB 2MSR "Solution Structure Of Ledgf/p75 Ibd In Complex With Mll1 Peptide (140- 160)" 100.00 21 100.00 100.00 8.77e-04 PDB 2MTN "Solution Structure Of Mll-ibd Complex" 100.00 164 100.00 100.00 2.31e-04 DBJ BAA03407 "MLL [Homo sapiens]" 100.00 1909 100.00 100.00 8.97e-05 EMBL CAA93625 "ALL-1 protein [Homo sapiens]" 76.19 4005 100.00 100.00 3.17e-01 GB AAA58669 "HRX [Homo sapiens]" 100.00 3969 100.00 100.00 1.24e-04 GB AAA62593 "All-1 protein, partial [Mus musculus domesticus]" 100.00 3866 100.00 100.00 9.29e-05 GB AAC37520 "MLL-AF4 der(11) fusion protein [Homo sapiens]" 76.19 2311 100.00 100.00 2.66e-01 GB AAC95283 "MLL [Homo sapiens]" 100.00 479 100.00 100.00 3.82e-03 GB AAC95284 "MLL [Homo sapiens]" 76.19 512 100.00 100.00 3.69e-01 PIR A48205 "All-1 protein +GTE form - mouse (fragment)" 100.00 3869 100.00 100.00 9.47e-05 PRF 1919460A "MLL-AF4 fusion protein" 76.19 2311 100.00 100.00 2.66e-01 REF NP_001074518 "histone-lysine N-methyltransferase 2A [Mus musculus]" 100.00 3963 100.00 100.00 1.24e-04 REF NP_001184033 "histone-lysine N-methyltransferase 2A isoform 1 precursor [Homo sapiens]" 100.00 3972 100.00 100.00 1.18e-04 REF NP_005924 "histone-lysine N-methyltransferase 2A isoform 2 precursor [Homo sapiens]" 100.00 3969 100.00 100.00 1.16e-04 REF XP_001093874 "PREDICTED: histone-lysine N-methyltransferase MLL [Macaca mulatta]" 76.19 3986 100.00 100.00 3.00e-01 REF XP_003253537 "PREDICTED: histone-lysine N-methyltransferase 2A [Nomascus leucogenys]" 76.19 3968 100.00 100.00 2.61e-01 SP P55200 "RecName: Full=Histone-lysine N-methyltransferase 2A; Short=Lysine N-methyltransferase 2A; AltName: Full=ALL-1; AltName: Full=My" 100.00 3966 100.00 100.00 1.24e-04 SP Q03164 "RecName: Full=Histone-lysine N-methyltransferase 2A; Short=Lysine N-methyltransferase 2A; AltName: Full=ALL-1; AltName: Full=CX" 100.00 3969 100.00 100.00 1.16e-04 TPG DAA22311 "TPA: myeloid/lymphoid or mixed-lineage leukemia-like [Bos taurus]" 76.19 3821 100.00 100.00 2.80e-01 stop_ save_ save_IBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IBD _Molecular_mass 10260.019 _Mol_thiol_state 'all free' _Details . _Residue_count 88 _Mol_residue_sequence ; SNAASRETSMDSRLQRIHAE IKNSLKIDNLDVNRCIEALD ELASLQVTMQQAQKHTEMIT TLKKIRRFKVSQVIMEKSTM LYNKFKNM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 339 SER 2 340 ASN 3 341 ALA 4 342 ALA 5 343 SER 6 344 ARG 7 345 GLU 8 346 THR 9 347 SER 10 348 MET 11 349 ASP 12 350 SER 13 351 ARG 14 352 LEU 15 353 GLN 16 354 ARG 17 355 ILE 18 356 HIS 19 357 ALA 20 358 GLU 21 359 ILE 22 360 LYS 23 361 ASN 24 362 SER 25 363 LEU 26 364 LYS 27 365 ILE 28 366 ASP 29 367 ASN 30 368 LEU 31 369 ASP 32 370 VAL 33 371 ASN 34 372 ARG 35 373 CYS 36 374 ILE 37 375 GLU 38 376 ALA 39 377 LEU 40 378 ASP 41 379 GLU 42 380 LEU 43 381 ALA 44 382 SER 45 383 LEU 46 384 GLN 47 385 VAL 48 386 THR 49 387 MET 50 388 GLN 51 389 GLN 52 390 ALA 53 391 GLN 54 392 LYS 55 393 HIS 56 394 THR 57 395 GLU 58 396 MET 59 397 ILE 60 398 THR 61 399 THR 62 400 LEU 63 401 LYS 64 402 LYS 65 403 ILE 66 404 ARG 67 405 ARG 68 406 PHE 69 407 LYS 70 408 VAL 71 409 SER 72 410 GLN 73 411 VAL 74 412 ILE 75 413 MET 76 414 GLU 77 415 LYS 78 416 SER 79 417 THR 80 418 MET 81 419 LEU 82 420 TYR 83 421 ASN 84 422 LYS 85 423 PHE 86 424 LYS 87 425 ASN 88 426 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 25171 entity_2 94.32 114 100.00 100.00 7.06e-52 PDB 1Z9E "Solution Structure Of The Hiv-1 Integrase-Binding Domain In LedgfP75" 92.05 127 98.77 100.00 1.06e-49 PDB 2B4J "Structural Basis For The Recognition Between Hiv-1 Integrase And LedgfP75" 92.05 98 98.77 100.00 1.18e-49 PDB 2MSR "Solution Structure Of Ledgf/p75 Ibd In Complex With Mll1 Peptide (140- 160)" 100.00 88 100.00 100.00 2.19e-55 PDB 2MTN "Solution Structure Of Mll-ibd Complex" 94.32 164 100.00 100.00 2.33e-52 PDB 3F9K "Two Domain Fragment Of Hiv-2 Integrase In Complex With Ledgf Ibd" 90.91 95 100.00 100.00 2.12e-49 PDB 3HPG "Visna Virus Integrase (Residues 1-219) In Complex With Ledgf Ibd: Examples Of Open Integrase Dimer-Dimer Interfaces" 90.91 95 100.00 100.00 2.12e-49 PDB 3HPH "Closed Tetramer Of Visna Virus Integrase (Residues 1-219) In Complex With Ledgf Ibd" 89.77 94 100.00 100.00 1.02e-48 PDB 3U88 "Crystal Structure Of Human Menin In Complex With Mll1 And Ledgf" 90.91 89 100.00 100.00 1.80e-49 DBJ BAJ78791 "supercoiled DNA binding protein 75 [Rattus norvegicus]" 94.32 528 100.00 100.00 2.38e-50 DBJ BAK63380 "PC4 and SFRS1-interacting protein [Pan troglodytes]" 94.32 229 100.00 100.00 9.04e-52 EMBL CAC34944 "lens epithelium-derived growth factor [Mus musculus]" 94.32 528 100.00 100.00 2.75e-50 GB AAB52589 "DFS70 [Homo sapiens]" 94.32 351 98.80 100.00 5.02e-51 GB AAC25167 "lens epithelium-derived growth factor [Homo sapiens]" 94.32 530 100.00 100.00 4.05e-50 GB AAC97946 "transcriptional coactivator p75 [Homo sapiens]" 94.32 530 98.80 100.00 1.83e-49 GB AAF25870 "lens epithelium-derived growth factor p75 [Homo sapiens]" 94.32 530 100.00 100.00 4.05e-50 GB AAH02260 "Psip1 protein, partial [Mus musculus]" 94.32 208 100.00 100.00 3.87e-52 REF NP_001009372 "PC4 and SFRS1-interacting protein [Felis catus]" 94.32 530 98.80 100.00 8.09e-50 REF NP_001075982 "PC4 and SFRS1-interacting protein [Equus caballus]" 94.32 530 100.00 100.00 3.85e-50 REF NP_001121689 "PC4 and SFRS1-interacting protein isoform 2 [Homo sapiens]" 94.32 530 100.00 100.00 4.05e-50 REF NP_001137364 "PC4 and SFRS1-interacting protein [Ovis aries]" 94.32 530 100.00 100.00 4.98e-50 REF NP_001193405 "PC4 and SFRS1-interacting protein [Bos taurus]" 94.32 530 100.00 100.00 3.77e-50 SP O75475 "RecName: Full=PC4 and SFRS1-interacting protein; AltName: Full=CLL-associated antigen KW-7; AltName: Full=Dense fine speckles 7" 94.32 530 100.00 100.00 4.05e-50 SP Q66T72 "RecName: Full=PC4 and SFRS1-interacting protein; AltName: Full=LEDGF/p75; AltName: Full=Lens epithelium-derived growth factor; " 94.32 530 98.80 100.00 8.09e-50 SP Q812D1 "RecName: Full=PC4 and SFRS1-interacting protein; AltName: Full=Lens epithelium-derived growth factor [Rattus norvegicus]" 94.32 528 100.00 100.00 2.48e-50 SP Q8MJG1 "RecName: Full=PC4 and SFRS1-interacting protein; AltName: Full=Lens epithelium-derived growth factor [Bos taurus]" 94.32 530 100.00 100.00 3.77e-50 SP Q99JF8 "RecName: Full=PC4 and SFRS1-interacting protein; AltName: Full=Lens epithelium-derived growth factor; Short=mLEDGF [Mus musculu" 94.32 528 100.00 100.00 2.75e-50 TPG DAA26946 "TPA: PC4 and SFRS1 interacting protein 1 [Bos taurus]" 94.32 482 100.00 100.00 4.50e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MLL1_140-160 Human 9606 Eukaryota Metazoa Homo sapiens $IBD Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $MLL1_140-160 'chemical synthesis' . . . . . . $IBD 'recombinant technology' . . . . plasmid pMCSG7 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 $MLL1_140-160 0.5 mM 'natural abundance' $IBD 0.5 mM '[U-13C; U-15N]' HEPES 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' beta-mercaptoethanol 0.05 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 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_YASARA _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address YASARA . . 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_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 temperature 298 . K pH 7 . pH pressure 1 . atm 'ionic strength' 125 . mM 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '2D 1H-1H NOESY' 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 'MLL1 peptide (140-160)' _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 1 142 3 SER H H 8.489 0.015 1 2 142 3 SER HA H 4.428 0.015 1 3 142 3 SER HB2 H 3.846 0.015 2 4 142 3 SER HB3 H 3.846 0.015 2 5 143 4 GLY H H 8.56 0.015 1 6 143 4 GLY HA2 H 3.933 0.015 2 7 143 4 GLY HA3 H 3.877 0.015 2 8 144 5 GLU H H 8.259 0.015 1 9 144 5 GLU HA H 4.186 0.015 1 10 144 5 GLU HB2 H 1.981 0.015 2 11 144 5 GLU HB3 H 1.824 0.015 2 12 144 5 GLU HG2 H 2.157 0.015 2 13 144 5 GLU HG3 H 2.157 0.015 2 14 145 6 ASP H H 8.303 0.015 1 15 145 6 ASP HA H 4.511 0.015 1 16 145 6 ASP HB2 H 2.521 0.015 2 17 145 6 ASP HB3 H 2.643 0.015 2 18 146 7 GLU H H 8.074 0.015 1 19 146 7 GLU HA H 4.151 0.015 1 20 146 7 GLU HB2 H 1.872 0.015 2 21 146 7 GLU HB3 H 1.872 0.015 2 22 147 8 GLN H H 8.311 0.015 1 23 147 8 GLN HA H 4.386 0.015 1 24 147 8 GLN HB2 H 1.915 0.015 2 25 147 8 GLN HB3 H 1.915 0.015 2 26 147 8 GLN HG2 H 2.16 0.015 2 27 147 8 GLN HG3 H 2.16 0.015 2 28 147 8 GLN HE21 H 7.554 0.015 2 29 147 8 GLN HE22 H 6.771 0.015 2 30 148 9 PHE H H 8.111 0.015 1 31 148 9 PHE HA H 4.656 0.015 1 32 148 9 PHE HB2 H 2.99 0.015 2 33 148 9 PHE HB3 H 2.644 0.015 2 34 148 9 PHE HD1 H 7.066 0.015 3 35 148 9 PHE HD2 H 7.066 0.015 3 36 148 9 PHE HE1 H 7.066 0.015 3 37 148 9 PHE HE2 H 7.066 0.015 3 38 148 9 PHE HZ H 7.066 0.015 1 39 149 10 LEU H H 8.294 0.015 1 40 149 10 LEU HA H 4.229 0.015 1 41 149 10 LEU HB2 H 1.419 0.015 2 42 149 10 LEU HB3 H 1.419 0.015 2 43 149 10 LEU HG H 1.375 0.015 1 44 149 10 LEU HD1 H 0.664 0.015 2 45 149 10 LEU HD2 H 0.771 0.015 2 46 151 12 PHE HA H 4.587 0.015 1 47 151 12 PHE HB2 H 3.218 0.015 2 48 151 12 PHE HB3 H 2.758 0.015 2 49 151 12 PHE HD1 H 7.374 0.015 3 50 151 12 PHE HD2 H 7.374 0.015 3 51 151 12 PHE HE1 H 7.228 0.015 3 52 151 12 PHE HE2 H 7.228 0.015 3 53 151 12 PHE HZ H 7.126 0.015 1 54 152 13 GLY H H 8.809 0.015 1 55 152 13 GLY HA2 H 4.121 0.015 2 56 152 13 GLY HA3 H 3.909 0.015 2 57 153 14 SER H H 8.365 0.015 1 58 153 14 SER HA H 4.358 0.015 1 59 153 14 SER HB2 H 3.842 0.015 2 60 153 14 SER HB3 H 3.796 0.015 2 61 154 15 ASP H H 8.516 0.015 1 62 154 15 ASP HA H 4.531 0.015 1 63 154 15 ASP HB2 H 2.631 0.015 2 64 154 15 ASP HB3 H 2.571 0.015 2 65 155 16 GLU H H 8.13 0.015 1 66 155 16 GLU HA H 4.14 0.015 1 67 155 16 GLU HB2 H 1.869 0.015 2 68 155 16 GLU HB3 H 1.869 0.015 2 69 156 17 GLU H H 8.177 0.015 1 70 156 17 GLU HA H 4.154 0.015 1 71 156 17 GLU HB2 H 1.878 0.015 2 72 156 17 GLU HB3 H 1.878 0.015 2 73 157 18 VAL H H 8.106 0.015 1 74 157 18 VAL HA H 3.957 0.015 1 75 157 18 VAL HB H 1.96 0.015 1 76 157 18 VAL HG1 H 0.827 0.015 2 77 157 18 VAL HG2 H 0.809 0.015 2 78 158 19 ARG H H 8.251 0.015 1 79 158 19 ARG HA H 4.329 0.015 1 80 158 19 ARG HB2 H 1.729 0.015 2 81 158 19 ARG HB3 H 1.672 0.015 2 82 158 19 ARG HG2 H 1.529 0.015 2 83 158 19 ARG HG3 H 1.501 0.015 2 84 159 20 VAL H H 8.171 0.015 1 85 159 20 VAL HA H 4.027 0.015 1 86 159 20 VAL HB H 1.997 0.015 1 87 159 20 VAL HG1 H 0.849 0.015 2 88 159 20 VAL HG2 H 0.849 0.015 2 89 160 21 ARG H H 7.872 0.015 1 90 160 21 ARG HA H 4.095 0.015 1 91 160 21 ARG HB2 H 1.63 0.015 2 92 160 21 ARG HB3 H 1.744 0.015 2 93 160 21 ARG HG2 H 1.492 0.015 2 94 160 21 ARG HG3 H 1.492 0.015 2 95 160 21 ARG HD2 H 3.095 0.015 2 96 160 21 ARG HD3 H 3.095 0.015 2 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 HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '2D 1H-1H NOESY' 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 'LEDGF/p75 IBD' _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 1 340 2 ASN C C 174.83 0.15 1 2 340 2 ASN CA C 53.058 0.15 1 3 340 2 ASN CB C 38.928 0.15 1 4 341 3 ALA H H 8.358 0.015 1 5 341 3 ALA C C 177.667 0.15 1 6 341 3 ALA CA C 52.88 0.15 1 7 341 3 ALA CB C 19.037 0.15 1 8 341 3 ALA N N 124.877 0.15 1 9 342 4 ALA H H 8.247 0.015 1 10 342 4 ALA HA H 4.225 0.015 1 11 342 4 ALA HB H 1.325 0.015 1 12 342 4 ALA C C 178.09 0.15 1 13 342 4 ALA CA C 52.771 0.15 1 14 342 4 ALA CB C 18.881 0.15 1 15 342 4 ALA N N 123.061 0.15 1 16 343 5 SER H H 8.143 0.015 1 17 343 5 SER HA H 4.329 0.015 1 18 343 5 SER HB2 H 3.86 0.015 2 19 343 5 SER HB3 H 3.806 0.015 2 20 343 5 SER C C 174.964 0.15 1 21 343 5 SER CA C 58.607 0.15 1 22 343 5 SER CB C 63.571 0.15 1 23 343 5 SER N N 114.705 0.15 1 24 344 6 ARG H H 8.363 0.015 1 25 344 6 ARG HA H 4.282 0.015 1 26 344 6 ARG HB2 H 2.208 0.015 2 27 344 6 ARG HB3 H 1.943 0.015 2 28 344 6 ARG HD2 H 3.151 0.015 2 29 344 6 ARG HD3 H 3.151 0.015 2 30 344 6 ARG CA C 57.163 0.15 1 31 344 6 ARG CB C 30.057 0.15 1 32 344 6 ARG CD C 43.163 0.15 1 33 344 6 ARG N N 123.056 0.15 1 34 345 7 GLU HA H 4.29 0.015 1 35 345 7 GLU HB2 H 2.034 0.015 2 36 345 7 GLU HB3 H 1.944 0.015 2 37 345 7 GLU HG2 H 2.207 0.015 2 38 345 7 GLU HG3 H 2.207 0.015 2 39 345 7 GLU C C 177.125 0.15 1 40 345 7 GLU CA C 57.209 0.15 1 41 345 7 GLU CB C 30.023 0.15 1 42 345 7 GLU CG C 36.181 0.15 1 43 346 8 THR H H 8.23 0.015 1 44 346 8 THR HA H 4.293 0.015 1 45 346 8 THR HB H 4.247 0.015 1 46 346 8 THR HG2 H 1.187 0.015 1 47 346 8 THR CA C 62.532 0.15 1 48 346 8 THR CB C 69.661 0.15 1 49 346 8 THR CG2 C 21.562 0.15 1 50 346 8 THR N N 114.298 0.15 1 51 347 9 SER HA H 4.379 0.015 1 52 347 9 SER HB2 H 4.081 0.015 2 53 347 9 SER HB3 H 3.951 0.015 2 54 347 9 SER C C 175.934 0.15 1 55 347 9 SER CA C 58.918 0.15 1 56 347 9 SER CB C 63.764 0.15 1 57 348 10 MET H H 8.598 0.015 1 58 348 10 MET HA H 4.351 0.015 1 59 348 10 MET HB2 H 2.137 0.015 2 60 348 10 MET HB3 H 1.939 0.015 2 61 348 10 MET HG2 H 2.373 0.015 2 62 348 10 MET HG3 H 2.53 0.015 2 63 348 10 MET HE H 2.008 0.015 1 64 348 10 MET C C 177.759 0.15 1 65 348 10 MET CA C 57.174 0.15 1 66 348 10 MET CB C 31.026 0.15 1 67 348 10 MET CG C 32.035 0.15 1 68 348 10 MET CE C 16.907 0.15 1 69 348 10 MET N N 123.354 0.15 1 70 349 11 ASP H H 8.268 0.015 1 71 349 11 ASP HA H 4.349 0.015 1 72 349 11 ASP HB2 H 2.727 0.015 2 73 349 11 ASP HB3 H 2.727 0.015 2 74 349 11 ASP C C 178.137 0.15 1 75 349 11 ASP CA C 58.27 0.15 1 76 349 11 ASP CB C 40.699 0.15 1 77 349 11 ASP N N 118.703 0.15 1 78 350 12 SER H H 7.898 0.015 1 79 350 12 SER HA H 4.171 0.015 1 80 350 12 SER HB2 H 3.904 0.015 2 81 350 12 SER HB3 H 3.904 0.015 2 82 350 12 SER C C 177.139 0.15 1 83 350 12 SER CA C 61.722 0.15 1 84 350 12 SER CB C 62.513 0.15 1 85 350 12 SER N N 114.82 0.15 1 86 351 13 ARG H H 7.945 0.015 1 87 351 13 ARG HA H 3.972 0.015 1 88 351 13 ARG HB2 H 1.884 0.015 2 89 351 13 ARG HB3 H 1.884 0.015 2 90 351 13 ARG HG2 H 1.708 0.015 2 91 351 13 ARG HG3 H 1.518 0.015 2 92 351 13 ARG HD2 H 3.086 0.015 2 93 351 13 ARG HD3 H 3.086 0.015 2 94 351 13 ARG C C 178.346 0.15 1 95 351 13 ARG CA C 59.475 0.15 1 96 351 13 ARG CB C 30.159 0.15 1 97 351 13 ARG CG C 27.018 0.15 1 98 351 13 ARG CD C 43.529 0.15 1 99 351 13 ARG N N 123.789 0.15 1 100 352 14 LEU H H 8.328 0.015 1 101 352 14 LEU HA H 3.724 0.015 1 102 352 14 LEU HB2 H 1.259 0.015 2 103 352 14 LEU HB3 H 0.652 0.015 2 104 352 14 LEU HG H 1.496 0.015 1 105 352 14 LEU HD1 H 0.247 0.015 2 106 352 14 LEU HD2 H 0.415 0.015 2 107 352 14 LEU C C 179.314 0.15 1 108 352 14 LEU CA C 58.004 0.15 1 109 352 14 LEU CB C 40.467 0.15 1 110 352 14 LEU CG C 26.258 0.15 1 111 352 14 LEU CD1 C 25.008 0.15 1 112 352 14 LEU CD2 C 23.238 0.15 1 113 352 14 LEU N N 118.526 0.15 1 114 353 15 GLN H H 8.061 0.015 1 115 353 15 GLN HA H 4.176 0.015 1 116 353 15 GLN HB2 H 2.224 0.015 2 117 353 15 GLN HB3 H 2.115 0.015 2 118 353 15 GLN HG2 H 2.635 0.015 2 119 353 15 GLN HG3 H 2.496 0.015 2 120 353 15 GLN C C 179.021 0.15 1 121 353 15 GLN CA C 59.27 0.15 1 122 353 15 GLN CB C 28.234 0.15 1 123 353 15 GLN CG C 34.086 0.15 1 124 353 15 GLN N N 118.994 0.15 1 125 354 16 ARG H H 7.869 0.015 1 126 354 16 ARG HA H 4.062 0.015 1 127 354 16 ARG HB2 H 1.973 0.015 2 128 354 16 ARG HB3 H 1.867 0.015 2 129 354 16 ARG HG2 H 1.664 0.015 2 130 354 16 ARG HG3 H 1.561 0.015 2 131 354 16 ARG HD2 H 3.17 0.015 2 132 354 16 ARG HD3 H 3.17 0.015 2 133 354 16 ARG C C 178.655 0.15 1 134 354 16 ARG CA C 59.507 0.15 1 135 354 16 ARG CB C 28.928 0.15 1 136 354 16 ARG CG C 27.042 0.15 1 137 354 16 ARG CD C 42.693 0.15 1 138 354 16 ARG N N 122.01 0.15 1 139 355 17 ILE H H 8.316 0.015 1 140 355 17 ILE HA H 3.545 0.015 1 141 355 17 ILE HB H 1.701 0.015 1 142 355 17 ILE HG12 H 1.773 0.015 2 143 355 17 ILE HG13 H 0.951 0.015 2 144 355 17 ILE HG2 H 0.864 0.015 1 145 355 17 ILE HD1 H 0.647 0.015 1 146 355 17 ILE C C 177.552 0.15 1 147 355 17 ILE CA C 65.471 0.15 1 148 355 17 ILE CB C 38.51 0.15 1 149 355 17 ILE CG1 C 29.955 0.15 1 150 355 17 ILE CG2 C 18.236 0.15 1 151 355 17 ILE CD1 C 15.123 0.15 1 152 355 17 ILE N N 120.896 0.15 1 153 356 18 HIS H H 8.386 0.015 1 154 356 18 HIS HA H 4.169 0.015 1 155 356 18 HIS HB2 H 3.305 0.015 2 156 356 18 HIS HB3 H 3.087 0.015 2 157 356 18 HIS C C 176.359 0.15 1 158 356 18 HIS CA C 58.056 0.15 1 159 356 18 HIS CB C 29.496 0.15 1 160 356 18 HIS N N 118.065 0.15 1 161 357 19 ALA H H 7.793 0.015 1 162 357 19 ALA HA H 3.668 0.015 1 163 357 19 ALA HB H 1.379 0.015 1 164 357 19 ALA C C 179.619 0.15 1 165 357 19 ALA CA C 55.143 0.15 1 166 357 19 ALA CB C 17.578 0.15 1 167 357 19 ALA N N 119.526 0.15 1 168 358 20 GLU H H 8.261 0.015 1 169 358 20 GLU HA H 3.913 0.015 1 170 358 20 GLU HB2 H 2.298 0.015 2 171 358 20 GLU HB3 H 1.899 0.015 2 172 358 20 GLU HG2 H 2.266 0.015 2 173 358 20 GLU HG3 H 1.98 0.015 2 174 358 20 GLU C C 179.315 0.15 1 175 358 20 GLU CA C 58.909 0.15 1 176 358 20 GLU CB C 30.404 0.15 1 177 358 20 GLU CG C 36.201 0.15 1 178 358 20 GLU N N 118.591 0.15 1 179 359 21 ILE H H 8.243 0.015 1 180 359 21 ILE HA H 3.464 0.015 1 181 359 21 ILE HB H 1.945 0.015 1 182 359 21 ILE HG12 H 1.978 0.015 2 183 359 21 ILE HG13 H 0.83 0.015 2 184 359 21 ILE HG2 H 0.724 0.015 1 185 359 21 ILE HD1 H 0.664 0.015 1 186 359 21 ILE C C 177.2 0.15 1 187 359 21 ILE CA C 66.236 0.15 1 188 359 21 ILE CB C 38.527 0.15 1 189 359 21 ILE CG1 C 29.008 0.15 1 190 359 21 ILE CG2 C 17.479 0.15 1 191 359 21 ILE CD1 C 14.258 0.15 1 192 359 21 ILE N N 121.398 0.15 1 193 360 22 LYS H H 7.764 0.015 1 194 360 22 LYS HA H 3.523 0.015 1 195 360 22 LYS HB2 H 1.331 0.015 2 196 360 22 LYS HB3 H 1.117 0.015 2 197 360 22 LYS HG2 H 0.935 0.015 2 198 360 22 LYS HG3 H 0.482 0.015 2 199 360 22 LYS HD2 H 1.014 0.015 2 200 360 22 LYS HD3 H 0.976 0.015 2 201 360 22 LYS HE2 H 2.276 0.015 2 202 360 22 LYS HE3 H 1.93 0.015 2 203 360 22 LYS C C 179.198 0.15 1 204 360 22 LYS CA C 59.887 0.15 1 205 360 22 LYS CB C 31.537 0.15 1 206 360 22 LYS CG C 24.994 0.15 1 207 360 22 LYS CD C 28.781 0.15 1 208 360 22 LYS CE C 40.839 0.15 1 209 360 22 LYS N N 116.009 0.15 1 210 361 23 ASN H H 8.465 0.015 1 211 361 23 ASN HA H 4.314 0.015 1 212 361 23 ASN HB2 H 2.708 0.015 2 213 361 23 ASN HB3 H 2.603 0.015 2 214 361 23 ASN HD21 H 7.394 0.015 2 215 361 23 ASN HD22 H 6.908 0.015 2 216 361 23 ASN C C 177.859 0.15 1 217 361 23 ASN CA C 55.5 0.15 1 218 361 23 ASN CB C 38.599 0.15 1 219 361 23 ASN N N 114.7 0.15 1 220 361 23 ASN ND2 N 112.746 0.15 1 221 362 24 SER H H 7.956 0.015 1 222 362 24 SER HA H 4.277 0.015 1 223 362 24 SER HB2 H 4.185 0.015 2 224 362 24 SER HB3 H 3.917 0.015 2 225 362 24 SER C C 175.667 0.15 1 226 362 24 SER CA C 61.629 0.15 1 227 362 24 SER CB C 62.944 0.15 1 228 362 24 SER N N 114.981 0.15 1 229 363 25 LEU H H 6.993 0.015 1 230 363 25 LEU HA H 4.597 0.015 1 231 363 25 LEU HB2 H 1.717 0.015 2 232 363 25 LEU HB3 H 1.385 0.015 2 233 363 25 LEU HG H 1.72 0.015 1 234 363 25 LEU HD1 H 0.276 0.015 2 235 363 25 LEU HD2 H 0.489 0.015 2 236 363 25 LEU C C 175.685 0.15 1 237 363 25 LEU CA C 52.726 0.15 1 238 363 25 LEU CB C 40.686 0.15 1 239 363 25 LEU CG C 25.644 0.15 1 240 363 25 LEU CD1 C 21.58 0.15 1 241 363 25 LEU CD2 C 26.32 0.15 1 242 363 25 LEU N N 119.393 0.15 1 243 364 26 LYS H H 6.811 0.015 1 244 364 26 LYS HA H 4.428 0.015 1 245 364 26 LYS HB2 H 1.8 0.015 2 246 364 26 LYS HB3 H 1.705 0.015 2 247 364 26 LYS HG2 H 1.701 0.015 2 248 364 26 LYS HG3 H 1.464 0.015 2 249 364 26 LYS HD2 H 1.7 0.015 2 250 364 26 LYS HD3 H 1.7 0.015 2 251 364 26 LYS HE2 H 2.971 0.015 2 252 364 26 LYS HE3 H 2.971 0.015 2 253 364 26 LYS C C 177.911 0.15 1 254 364 26 LYS CA C 56.606 0.15 1 255 364 26 LYS CB C 32.972 0.15 1 256 364 26 LYS CG C 24.992 0.15 1 257 364 26 LYS CD C 29.351 0.15 1 258 364 26 LYS CE C 41.996 0.15 1 259 364 26 LYS N N 121.786 0.15 1 260 365 27 ILE H H 8.31 0.015 1 261 365 27 ILE HA H 3.635 0.015 1 262 365 27 ILE HB H 1.493 0.015 1 263 365 27 ILE HG12 H 1.288 0.015 2 264 365 27 ILE HG13 H 0.972 0.015 2 265 365 27 ILE HG2 H 0.789 0.015 1 266 365 27 ILE HD1 H 0.635 0.015 1 267 365 27 ILE C C 176.145 0.15 1 268 365 27 ILE CA C 64.074 0.15 1 269 365 27 ILE CB C 38.635 0.15 1 270 365 27 ILE CG1 C 28.397 0.15 1 271 365 27 ILE CG2 C 16.934 0.15 1 272 365 27 ILE CD1 C 13.562 0.15 1 273 365 27 ILE N N 123.48 0.15 1 274 366 28 ASP H H 8.345 0.015 1 275 366 28 ASP HA H 4.422 0.015 1 276 366 28 ASP HB2 H 2.746 0.015 2 277 366 28 ASP HB3 H 2.632 0.015 2 278 366 28 ASP C C 175.603 0.15 1 279 366 28 ASP CA C 54.521 0.15 1 280 366 28 ASP CB C 40.209 0.15 1 281 366 28 ASP N N 117.746 0.15 1 282 367 29 ASN H H 8.002 0.015 1 283 367 29 ASN HA H 4.727 0.015 1 284 367 29 ASN HB2 H 2.694 0.015 2 285 367 29 ASN HB3 H 2.408 0.015 2 286 367 29 ASN HD21 H 7.3 0.015 2 287 367 29 ASN HD22 H 6.835 0.015 2 288 367 29 ASN C C 172.857 0.15 1 289 367 29 ASN CA C 52.962 0.15 1 290 367 29 ASN CB C 39.279 0.15 1 291 367 29 ASN N N 119.699 0.15 1 292 367 29 ASN ND2 N 111.958 0.15 1 293 368 30 LEU H H 8.123 0.015 1 294 368 30 LEU HA H 4.225 0.015 1 295 368 30 LEU HB2 H 1.841 0.015 2 296 368 30 LEU HB3 H 1.348 0.015 2 297 368 30 LEU HG H 1.763 0.015 1 298 368 30 LEU HD1 H 1.012 0.015 2 299 368 30 LEU HD2 H 0.856 0.015 2 300 368 30 LEU C C 177.5 0.15 1 301 368 30 LEU CA C 56.094 0.15 1 302 368 30 LEU CB C 42.916 0.15 1 303 368 30 LEU CG C 26.652 0.15 1 304 368 30 LEU CD1 C 25.566 0.15 1 305 368 30 LEU CD2 C 24.42 0.15 1 306 368 30 LEU N N 122.577 0.15 1 307 369 31 ASP H H 9.345 0.015 1 308 369 31 ASP HA H 4.79 0.015 1 309 369 31 ASP HB2 H 2.969 0.015 2 310 369 31 ASP HB3 H 2.406 0.015 2 311 369 31 ASP C C 175.435 0.15 1 312 369 31 ASP CA C 52.138 0.15 1 313 369 31 ASP CB C 40.78 0.15 1 314 369 31 ASP N N 126.365 0.15 1 315 370 32 VAL H H 8.322 0.015 1 316 370 32 VAL HA H 3.447 0.015 1 317 370 32 VAL HB H 2.083 0.015 1 318 370 32 VAL HG1 H 1.09 0.015 2 319 370 32 VAL HG2 H 1.052 0.015 2 320 370 32 VAL C C 177.68 0.15 1 321 370 32 VAL CA C 66.447 0.15 1 322 370 32 VAL CB C 32.052 0.15 1 323 370 32 VAL CG1 C 21.572 0.15 1 324 370 32 VAL CG2 C 21.484 0.15 1 325 370 32 VAL N N 122.346 0.15 1 326 371 33 ASN H H 8.532 0.015 1 327 371 33 ASN HA H 4.366 0.015 1 328 371 33 ASN HB2 H 2.821 0.015 2 329 371 33 ASN HB3 H 2.752 0.015 2 330 371 33 ASN HD21 H 7.707 0.015 2 331 371 33 ASN HD22 H 6.876 0.015 2 332 371 33 ASN C C 177.548 0.15 1 333 371 33 ASN CA C 56.549 0.15 1 334 371 33 ASN CB C 37.558 0.15 1 335 371 33 ASN N N 117.746 0.15 1 336 371 33 ASN ND2 N 113.064 0.15 1 337 372 34 ARG H H 7.564 0.015 1 338 372 34 ARG HA H 4.028 0.015 1 339 372 34 ARG HB2 H 1.729 0.015 2 340 372 34 ARG HB3 H 1.729 0.015 2 341 372 34 ARG HG2 H 1.663 0.015 2 342 372 34 ARG HG3 H 1.435 0.015 2 343 372 34 ARG HD2 H 3.152 0.015 2 344 372 34 ARG HD3 H 2.942 0.015 2 345 372 34 ARG C C 178.363 0.15 1 346 372 34 ARG CA C 58.552 0.15 1 347 372 34 ARG CB C 30.69 0.15 1 348 372 34 ARG CG C 26.963 0.15 1 349 372 34 ARG CD C 44.11 0.15 1 350 372 34 ARG N N 121.727 0.15 1 351 373 35 CYS H H 7.718 0.015 1 352 373 35 CYS HA H 3.829 0.015 1 353 373 35 CYS HB2 H 3.086 0.015 2 354 373 35 CYS HB3 H 3.027 0.015 2 355 373 35 CYS HG H 1.368 0.015 1 356 373 35 CYS C C 176.684 0.15 1 357 373 35 CYS CA C 63.178 0.15 1 358 373 35 CYS CB C 26.876 0.15 1 359 373 35 CYS N N 120.371 0.15 1 360 374 36 ILE H H 8.382 0.015 1 361 374 36 ILE HA H 3.277 0.015 1 362 374 36 ILE HB H 1.864 0.015 1 363 374 36 ILE HG12 H 1.865 0.015 2 364 374 36 ILE HG13 H 0.56 0.015 2 365 374 36 ILE HG2 H 0.788 0.015 1 366 374 36 ILE HD1 H 0.829 0.015 1 367 374 36 ILE C C 176.779 0.15 1 368 374 36 ILE CA C 66.86 0.15 1 369 374 36 ILE CB C 37.901 0.15 1 370 374 36 ILE CG1 C 31.427 0.15 1 371 374 36 ILE CG2 C 17.444 0.15 1 372 374 36 ILE CD1 C 14.04 0.15 1 373 374 36 ILE N N 119.43 0.15 1 374 375 37 GLU H H 7.872 0.015 1 375 375 37 GLU HA H 4.003 0.015 1 376 375 37 GLU HB2 H 2.054 0.015 2 377 375 37 GLU HB3 H 2.204 0.015 2 378 375 37 GLU HG2 H 2.42 0.015 2 379 375 37 GLU HG3 H 2.22 0.015 2 380 375 37 GLU C C 179.617 0.15 1 381 375 37 GLU CA C 59.764 0.15 1 382 375 37 GLU CB C 29.452 0.15 1 383 375 37 GLU CG C 36.4 0.15 1 384 375 37 GLU N N 117.962 0.15 1 385 376 38 ALA H H 7.524 0.015 1 386 376 38 ALA HA H 4.319 0.015 1 387 376 38 ALA HB H 1.5 0.015 1 388 376 38 ALA C C 179.373 0.15 1 389 376 38 ALA CA C 55.145 0.15 1 390 376 38 ALA CB C 18.407 0.15 1 391 376 38 ALA N N 123.042 0.15 1 392 377 39 LEU H H 8.43 0.015 1 393 377 39 LEU HA H 3.834 0.015 1 394 377 39 LEU HB2 H 1.977 0.015 2 395 377 39 LEU HB3 H 1.136 0.015 2 396 377 39 LEU HG H 1.966 0.015 1 397 377 39 LEU HD1 H 0.802 0.015 2 398 377 39 LEU HD2 H 0.586 0.015 2 399 377 39 LEU C C 179.782 0.15 1 400 377 39 LEU CA C 57.684 0.15 1 401 377 39 LEU CB C 41.154 0.15 1 402 377 39 LEU CG C 26.192 0.15 1 403 377 39 LEU CD1 C 27.956 0.15 1 404 377 39 LEU CD2 C 22.954 0.15 1 405 377 39 LEU N N 118.337 0.15 1 406 378 40 ASP H H 8.892 0.015 1 407 378 40 ASP HA H 4.39 0.015 1 408 378 40 ASP HB2 H 2.679 0.015 2 409 378 40 ASP HB3 H 2.481 0.015 2 410 378 40 ASP C C 179.404 0.15 1 411 378 40 ASP CA C 57.166 0.15 1 412 378 40 ASP CB C 39.177 0.15 1 413 378 40 ASP N N 121.697 0.15 1 414 379 41 GLU H H 8.12 0.015 1 415 379 41 GLU HA H 3.919 0.015 1 416 379 41 GLU HB2 H 2.082 0.015 2 417 379 41 GLU HB3 H 2.082 0.015 2 418 379 41 GLU HG2 H 2.22 0.015 2 419 379 41 GLU HG3 H 1.984 0.015 2 420 379 41 GLU C C 180.26 0.15 1 421 379 41 GLU CA C 59.636 0.15 1 422 379 41 GLU CB C 28.587 0.15 1 423 379 41 GLU CG C 36.16 0.15 1 424 379 41 GLU N N 123.868 0.15 1 425 380 42 LEU H H 8.457 0.015 1 426 380 42 LEU HA H 3.918 0.015 1 427 380 42 LEU HB2 H 1.66 0.015 2 428 380 42 LEU HB3 H 2.179 0.015 2 429 380 42 LEU HG H 1.696 0.015 1 430 380 42 LEU HD1 H 0.895 0.015 2 431 380 42 LEU HD2 H 0.92 0.015 2 432 380 42 LEU C C 178.59 0.15 1 433 380 42 LEU CA C 57.805 0.15 1 434 380 42 LEU CB C 41.077 0.15 1 435 380 42 LEU CG C 26.925 0.15 1 436 380 42 LEU CD1 C 23.273 0.15 1 437 380 42 LEU CD2 C 26.53 0.15 1 438 380 42 LEU N N 121.433 0.15 1 439 381 43 ALA H H 8.303 0.015 1 440 381 43 ALA HA H 3.948 0.015 1 441 381 43 ALA HB H 1.504 0.015 1 442 381 43 ALA C C 178.002 0.15 1 443 381 43 ALA CA C 54.254 0.15 1 444 381 43 ALA CB C 18.625 0.15 1 445 381 43 ALA N N 119.019 0.15 1 446 382 44 SER H H 7.584 0.015 1 447 382 44 SER HA H 4.347 0.015 1 448 382 44 SER HB2 H 3.919 0.015 2 449 382 44 SER HB3 H 3.978 0.015 2 450 382 44 SER C C 174.314 0.15 1 451 382 44 SER CA C 59.281 0.15 1 452 382 44 SER CB C 64.116 0.15 1 453 382 44 SER N N 112.474 0.15 1 454 383 45 LEU H H 7.219 0.015 1 455 383 45 LEU HA H 4.241 0.015 1 456 383 45 LEU HB2 H 1.794 0.015 2 457 383 45 LEU HB3 H 1.271 0.015 2 458 383 45 LEU HG H 1.958 0.015 1 459 383 45 LEU HD1 H 0.686 0.015 2 460 383 45 LEU HD2 H 0.698 0.015 2 461 383 45 LEU C C 177.041 0.15 1 462 383 45 LEU CA C 54.703 0.15 1 463 383 45 LEU CB C 43.062 0.15 1 464 383 45 LEU CG C 25.667 0.15 1 465 383 45 LEU CD1 C 22.435 0.15 1 466 383 45 LEU CD2 C 25.651 0.15 1 467 383 45 LEU N N 122.164 0.15 1 468 384 46 GLN H H 8.526 0.015 1 469 384 46 GLN HA H 4.322 0.015 1 470 384 46 GLN HB2 H 1.964 0.015 2 471 384 46 GLN HB3 H 1.964 0.015 2 472 384 46 GLN HG2 H 2.272 0.015 2 473 384 46 GLN HG3 H 2.24 0.015 2 474 384 46 GLN C C 174.386 0.15 1 475 384 46 GLN CA C 55.012 0.15 1 476 384 46 GLN CB C 26.972 0.15 1 477 384 46 GLN CG C 33.532 0.15 1 478 384 46 GLN N N 122.743 0.15 1 479 385 47 VAL H H 7.798 0.015 1 480 385 47 VAL HA H 4.277 0.015 1 481 385 47 VAL HB H 1.926 0.015 1 482 385 47 VAL HG1 H 0.818 0.015 2 483 385 47 VAL HG2 H 0.774 0.015 2 484 385 47 VAL C C 176.032 0.15 1 485 385 47 VAL CA C 61.173 0.15 1 486 385 47 VAL CB C 33.668 0.15 1 487 385 47 VAL CG1 C 21.926 0.15 1 488 385 47 VAL CG2 C 21.417 0.15 1 489 385 47 VAL N N 123.077 0.15 1 490 386 48 THR H H 8.531 0.015 1 491 386 48 THR HA H 4.46 0.015 1 492 386 48 THR HB H 4.659 0.015 1 493 386 48 THR HG1 H 5.531 0.015 1 494 386 48 THR HG2 H 1.244 0.015 1 495 386 48 THR C C 175.45 0.15 1 496 386 48 THR CA C 60.482 0.15 1 497 386 48 THR CB C 71.283 0.15 1 498 386 48 THR CG2 C 21.557 0.15 1 499 386 48 THR N N 117.242 0.15 1 500 387 49 MET H H 8.938 0.015 1 501 387 49 MET HA H 4.121 0.015 1 502 387 49 MET HB2 H 2.164 0.015 2 503 387 49 MET HB3 H 2.001 0.015 2 504 387 49 MET C C 177.937 0.15 1 505 387 49 MET CA C 59.088 0.15 1 506 387 49 MET CB C 32.112 0.15 1 507 387 49 MET N N 120.872 0.15 1 508 388 50 GLN H H 8.348 0.015 1 509 388 50 GLN HA H 3.904 0.015 1 510 388 50 GLN HB2 H 2.014 0.015 2 511 388 50 GLN HB3 H 1.902 0.015 2 512 388 50 GLN HG2 H 2.412 0.015 2 513 388 50 GLN HG3 H 2.412 0.015 2 514 388 50 GLN C C 178.945 0.15 1 515 388 50 GLN CA C 59.392 0.15 1 516 388 50 GLN CB C 27.978 0.15 1 517 388 50 GLN CG C 34.276 0.15 1 518 388 50 GLN N N 117.051 0.15 1 519 389 51 GLN H H 7.61 0.015 1 520 389 51 GLN HA H 3.991 0.015 1 521 389 51 GLN HB2 H 1.666 0.015 2 522 389 51 GLN HB3 H 2.307 0.015 2 523 389 51 GLN HG2 H 2.292 0.015 2 524 389 51 GLN HG3 H 2.292 0.015 2 525 389 51 GLN C C 178.413 0.15 1 526 389 51 GLN CA C 58.405 0.15 1 527 389 51 GLN CB C 28.496 0.15 1 528 389 51 GLN CG C 34.133 0.15 1 529 389 51 GLN N N 118.883 0.15 1 530 390 52 ALA H H 8.239 0.015 1 531 390 52 ALA HA H 3.591 0.015 1 532 390 52 ALA HB H 1.05 0.015 1 533 390 52 ALA C C 178.931 0.15 1 534 390 52 ALA CA C 55.063 0.15 1 535 390 52 ALA CB C 17.963 0.15 1 536 390 52 ALA N N 121.192 0.15 1 537 391 53 GLN H H 7.782 0.015 1 538 391 53 GLN HA H 3.83 0.015 1 539 391 53 GLN HB2 H 2.021 0.015 2 540 391 53 GLN HB3 H 2.021 0.015 2 541 391 53 GLN HG2 H 2.516 0.015 2 542 391 53 GLN HG3 H 2.364 0.015 2 543 391 53 GLN C C 177.389 0.15 1 544 391 53 GLN CA C 57.918 0.15 1 545 391 53 GLN CB C 28.113 0.15 1 546 391 53 GLN CG C 34.12 0.15 1 547 391 53 GLN N N 113.49 0.15 1 548 392 54 LYS H H 7.314 0.015 1 549 392 54 LYS HA H 4.102 0.015 1 550 392 54 LYS HB2 H 1.696 0.015 2 551 392 54 LYS HB3 H 1.696 0.015 2 552 392 54 LYS HG2 H 1.342 0.015 2 553 392 54 LYS HG3 H 1.206 0.015 2 554 392 54 LYS HD2 H 1.606 0.015 2 555 392 54 LYS HD3 H 1.606 0.015 2 556 392 54 LYS HE2 H 2.874 0.015 2 557 392 54 LYS HE3 H 2.874 0.015 2 558 392 54 LYS C C 177.123 0.15 1 559 392 54 LYS CA C 57.32 0.15 1 560 392 54 LYS CB C 32.467 0.15 1 561 392 54 LYS CG C 24.873 0.15 1 562 392 54 LYS CD C 29.106 0.15 1 563 392 54 LYS CE C 41.841 0.15 1 564 392 54 LYS N N 117.045 0.15 1 565 393 55 HIS H H 7.779 0.015 1 566 393 55 HIS HA H 4.641 0.015 1 567 393 55 HIS HB2 H 3.158 0.015 2 568 393 55 HIS HB3 H 2.671 0.015 2 569 393 55 HIS HD2 H 7.216 0.015 1 570 393 55 HIS C C 175.789 0.15 1 571 393 55 HIS CA C 55.347 0.15 1 572 393 55 HIS CB C 29.042 0.15 1 573 393 55 HIS N N 121.161 0.15 1 574 394 56 THR H H 7.407 0.015 1 575 394 56 THR HA H 3.748 0.015 1 576 394 56 THR HB H 4.103 0.015 1 577 394 56 THR HG2 H 1.214 0.015 1 578 394 56 THR C C 177.139 0.15 1 579 394 56 THR CA C 65.629 0.15 1 580 394 56 THR CB C 68.379 0.15 1 581 394 56 THR CG2 C 21.901 0.15 1 582 394 56 THR N N 113.638 0.15 1 583 395 57 GLU H H 8.815 0.015 1 584 395 57 GLU C C 178.127 0.15 1 585 395 57 GLU CA C 59.376 0.15 1 586 395 57 GLU CB C 28.348 0.15 1 587 395 57 GLU N N 122.037 0.15 1 588 396 58 MET H H 7.71 0.015 1 589 396 58 MET HA H 2.994 0.015 1 590 396 58 MET HB2 H 2.121 0.015 2 591 396 58 MET HB3 H 1.457 0.015 2 592 396 58 MET HG2 H 1.969 0.015 2 593 396 58 MET HG3 H 1.969 0.015 2 594 396 58 MET HE H 1.641 0.015 1 595 396 58 MET C C 177.22 0.15 1 596 396 58 MET CA C 58.053 0.15 1 597 396 58 MET CB C 32.574 0.15 1 598 396 58 MET CG C 31.599 0.15 1 599 396 58 MET CE C 17.086 0.15 1 600 396 58 MET N N 120.759 0.15 1 601 397 59 ILE H H 7.44 0.015 1 602 397 59 ILE HA H 3.513 0.015 1 603 397 59 ILE HB H 2.08 0.015 1 604 397 59 ILE HG12 H 1.487 0.015 2 605 397 59 ILE HG13 H 0.968 0.015 2 606 397 59 ILE HG2 H 1.006 0.015 1 607 397 59 ILE HD1 H 0.579 0.015 1 608 397 59 ILE C C 177.588 0.15 1 609 397 59 ILE CA C 65.221 0.15 1 610 397 59 ILE CB C 36.557 0.15 1 611 397 59 ILE CG1 C 28.877 0.15 1 612 397 59 ILE CG2 C 18.064 0.15 1 613 397 59 ILE CD1 C 12.265 0.15 1 614 397 59 ILE N N 119.662 0.15 1 615 398 60 THR H H 7.931 0.015 1 616 398 60 THR HA H 3.833 0.015 1 617 398 60 THR HB H 4.324 0.015 1 618 398 60 THR HG2 H 1.201 0.015 1 619 398 60 THR C C 176.324 0.15 1 620 398 60 THR CA C 66.73 0.15 1 621 398 60 THR CB C 68.277 0.15 1 622 398 60 THR CG2 C 22.228 0.15 1 623 398 60 THR N N 117.45 0.15 1 624 399 61 THR H H 8.185 0.015 1 625 399 61 THR HA H 3.746 0.015 1 626 399 61 THR HB H 4.394 0.015 1 627 399 61 THR HG2 H 1.148 0.015 1 628 399 61 THR C C 175.763 0.15 1 629 399 61 THR CA C 67.236 0.15 1 630 399 61 THR CB C 66.958 0.15 1 631 399 61 THR CG2 C 23.666 0.15 1 632 399 61 THR N N 121.876 0.15 1 633 400 62 LEU H H 8.108 0.015 1 634 400 62 LEU HA H 3.808 0.015 1 635 400 62 LEU HB2 H 2.216 0.015 2 636 400 62 LEU HB3 H 1.329 0.015 2 637 400 62 LEU HG H 1.881 0.015 1 638 400 62 LEU HD1 H 0.7 0.015 2 639 400 62 LEU HD2 H 0.81 0.015 2 640 400 62 LEU C C 177.045 0.15 1 641 400 62 LEU CA C 57.796 0.15 1 642 400 62 LEU CB C 42.035 0.15 1 643 400 62 LEU CG C 26.373 0.15 1 644 400 62 LEU CD1 C 22.65 0.15 1 645 400 62 LEU CD2 C 26.104 0.15 1 646 400 62 LEU N N 119.817 0.15 1 647 401 63 LYS H H 8.001 0.015 1 648 401 63 LYS HA H 2.755 0.015 1 649 401 63 LYS HB2 H 1.92 0.015 2 650 401 63 LYS HB3 H 1.599 0.015 2 651 401 63 LYS HG2 H 0.949 0.015 2 652 401 63 LYS HG3 H 0.487 0.015 2 653 401 63 LYS HD2 H 1.562 0.015 2 654 401 63 LYS HD3 H 1.562 0.015 2 655 401 63 LYS HE2 H 2.79 0.015 2 656 401 63 LYS HE3 H 2.79 0.015 2 657 401 63 LYS C C 179.781 0.15 1 658 401 63 LYS CA C 59.115 0.15 1 659 401 63 LYS CB C 32.872 0.15 1 660 401 63 LYS CG C 25.591 0.15 1 661 401 63 LYS CD C 29.644 0.15 1 662 401 63 LYS CE C 42.139 0.15 1 663 401 63 LYS N N 116.495 0.15 1 664 402 64 LYS H H 7.631 0.015 1 665 402 64 LYS HA H 3.772 0.015 1 666 402 64 LYS HB2 H 1.61 0.015 2 667 402 64 LYS HB3 H 1.61 0.015 2 668 402 64 LYS HG2 H 1.362 0.015 2 669 402 64 LYS HG3 H 1.095 0.015 2 670 402 64 LYS HD2 H 1.501 0.015 2 671 402 64 LYS HD3 H 1.501 0.015 2 672 402 64 LYS HE2 H 2.775 0.015 2 673 402 64 LYS HE3 H 2.775 0.015 2 674 402 64 LYS CA C 58.974 0.15 1 675 402 64 LYS CB C 32.686 0.15 1 676 402 64 LYS CG C 25.047 0.15 1 677 402 64 LYS CD C 29.655 0.15 1 678 402 64 LYS CE C 41.973 0.15 1 679 402 64 LYS N N 117.727 0.15 1 680 403 65 ILE H H 7.587 0.015 1 681 403 65 ILE HA H 3.705 0.015 1 682 403 65 ILE HB H 1.827 0.015 1 683 403 65 ILE HG12 H 1.467 0.015 2 684 403 65 ILE HG13 H 1.467 0.015 2 685 403 65 ILE HG2 H 0.63 0.015 1 686 403 65 ILE HD1 H 0.6 0.015 1 687 403 65 ILE C C 173.484 0.15 1 688 403 65 ILE CA C 64.144 0.15 1 689 403 65 ILE CB C 36.674 0.15 1 690 403 65 ILE CG1 C 25.257 0.15 1 691 403 65 ILE CG2 C 17.461 0.15 1 692 403 65 ILE CD1 C 14.579 0.15 1 693 403 65 ILE N N 111.783 0.15 1 694 404 66 ARG H H 6.963 0.015 1 695 404 66 ARG HA H 4.153 0.015 1 696 404 66 ARG HB2 H 1.641 0.015 2 697 404 66 ARG HB3 H 1.641 0.015 2 698 404 66 ARG HG2 H 1.509 0.015 2 699 404 66 ARG HG3 H 2.047 0.015 2 700 404 66 ARG C C 176.668 0.15 1 701 404 66 ARG CA C 58.596 0.15 1 702 404 66 ARG CB C 30.692 0.15 1 703 404 66 ARG CG C 25.01 0.15 1 704 404 66 ARG N N 119.289 0.15 1 705 405 67 ARG H H 7.142 0.015 1 706 405 67 ARG HA H 4.448 0.015 1 707 405 67 ARG HB2 H 1.692 0.015 2 708 405 67 ARG HB3 H 2.279 0.015 2 709 405 67 ARG HG2 H 1.571 0.015 2 710 405 67 ARG HG3 H 1.434 0.015 2 711 405 67 ARG HD2 H 3.08 0.015 2 712 405 67 ARG HD3 H 3.08 0.015 2 713 405 67 ARG C C 176.426 0.15 1 714 405 67 ARG CA C 53.744 0.15 1 715 405 67 ARG CB C 29.08 0.15 1 716 405 67 ARG CG C 27.089 0.15 1 717 405 67 ARG CD C 42.736 0.15 1 718 405 67 ARG N N 112.214 0.15 1 719 406 68 PHE H H 7.648 0.015 1 720 406 68 PHE HA H 5.194 0.015 1 721 406 68 PHE HB2 H 2.958 0.015 2 722 406 68 PHE HB3 H 3.403 0.015 2 723 406 68 PHE HD1 H 7.281 0.015 3 724 406 68 PHE HD2 H 7.281 0.015 3 725 406 68 PHE HE1 H 7.039 0.015 3 726 406 68 PHE HE2 H 7.039 0.015 3 727 406 68 PHE C C 173.172 0.15 1 728 406 68 PHE CA C 56.673 0.15 1 729 406 68 PHE CB C 38.491 0.15 1 730 406 68 PHE N N 123.246 0.15 1 731 407 69 LYS H H 7.656 0.015 1 732 407 69 LYS HA H 4.153 0.015 1 733 407 69 LYS HB2 H 1.596 0.015 2 734 407 69 LYS HB3 H 1.596 0.015 2 735 407 69 LYS HG2 H 1.398 0.015 2 736 407 69 LYS HG3 H 1.398 0.015 2 737 407 69 LYS HD2 H 1.561 0.015 2 738 407 69 LYS HD3 H 1.561 0.015 2 739 407 69 LYS C C 176.293 0.15 1 740 407 69 LYS CA C 57.932 0.15 1 741 407 69 LYS CB C 32.333 0.15 1 742 407 69 LYS CG C 24.762 0.15 1 743 407 69 LYS CD C 29.079 0.15 1 744 407 69 LYS N N 125.328 0.15 1 745 408 70 VAL H H 6.306 0.015 1 746 408 70 VAL HA H 3.526 0.015 1 747 408 70 VAL HB H 0.795 0.015 1 748 408 70 VAL HG1 H 0.598 0.015 2 749 408 70 VAL HG2 H 0.492 0.015 2 750 408 70 VAL C C 175.405 0.15 1 751 408 70 VAL CA C 63.216 0.15 1 752 408 70 VAL CB C 31.983 0.15 1 753 408 70 VAL CG1 C 20.813 0.15 1 754 408 70 VAL CG2 C 21.563 0.15 1 755 408 70 VAL N N 114.872 0.15 1 756 409 71 SER H H 7.296 0.015 1 757 409 71 SER HA H 4.808 0.015 1 758 409 71 SER HB2 H 3.769 0.015 2 759 409 71 SER HB3 H 3.83 0.015 2 760 409 71 SER HG H 6.283 0.015 1 761 409 71 SER CA C 55.678 0.15 1 762 409 71 SER CB C 64.177 0.15 1 763 409 71 SER N N 111.447 0.15 1 764 410 72 GLN HA H 3.996 0.015 1 765 410 72 GLN HB2 H 2.104 0.015 2 766 410 72 GLN HB3 H 2.005 0.015 2 767 410 72 GLN HG2 H 2.356 0.015 2 768 410 72 GLN HG3 H 2.356 0.015 2 769 410 72 GLN HE21 H 7.565 0.015 2 770 410 72 GLN HE22 H 6.658 0.015 2 771 410 72 GLN C C 177.599 0.15 1 772 410 72 GLN CA C 58.963 0.15 1 773 410 72 GLN CB C 28.084 0.15 1 774 410 72 GLN CG C 33.772 0.15 1 775 410 72 GLN NE2 N 110.252 0.15 1 776 411 73 VAL H H 7.685 0.015 1 777 411 73 VAL HA H 3.822 0.015 1 778 411 73 VAL HB H 1.748 0.015 1 779 411 73 VAL HG1 H 1.009 0.015 2 780 411 73 VAL HG2 H 0.909 0.015 2 781 411 73 VAL C C 178.188 0.15 1 782 411 73 VAL CA C 65.965 0.15 1 783 411 73 VAL CB C 31.914 0.15 1 784 411 73 VAL CG1 C 22.063 0.15 1 785 411 73 VAL CG2 C 21.537 0.15 1 786 411 73 VAL N N 117.859 0.15 1 787 412 74 ILE H H 7.705 0.015 1 788 412 74 ILE HA H 3.431 0.015 1 789 412 74 ILE HB H 2.105 0.015 1 790 412 74 ILE HG12 H 0.895 0.015 2 791 412 74 ILE HG13 H 1.828 0.015 2 792 412 74 ILE HG2 H 0.926 0.015 1 793 412 74 ILE HD1 H 1.204 0.015 1 794 412 74 ILE C C 179.852 0.15 1 795 412 74 ILE CA C 66.153 0.15 1 796 412 74 ILE CB C 37.613 0.15 1 797 412 74 ILE CG1 C 31.09 0.15 1 798 412 74 ILE CG2 C 16.86 0.15 1 799 412 74 ILE CD1 C 14.505 0.15 1 800 412 74 ILE N N 120.376 0.15 1 801 413 75 MET H H 8.256 0.015 1 802 413 75 MET HA H 3.979 0.015 1 803 413 75 MET HB2 H 2.128 0.015 2 804 413 75 MET HB3 H 2.305 0.015 2 805 413 75 MET HG2 H 2.861 0.015 2 806 413 75 MET HG3 H 2.139 0.015 2 807 413 75 MET HE H 1.985 0.015 1 808 413 75 MET C C 178.748 0.15 1 809 413 75 MET CA C 61.076 0.15 1 810 413 75 MET CB C 33.613 0.15 1 811 413 75 MET CG C 31.853 0.15 1 812 413 75 MET CE C 16.337 0.15 1 813 413 75 MET N N 121.437 0.15 1 814 414 76 GLU H H 8.563 0.015 1 815 414 76 GLU HA H 4.003 0.015 1 816 414 76 GLU HB2 H 2.203 0.015 2 817 414 76 GLU HB3 H 2.065 0.015 2 818 414 76 GLU HG2 H 2.439 0.015 2 819 414 76 GLU HG3 H 2.211 0.015 2 820 414 76 GLU C C 179.869 0.15 1 821 414 76 GLU CA C 59.853 0.15 1 822 414 76 GLU CB C 29.826 0.15 1 823 414 76 GLU CG C 36.417 0.15 1 824 414 76 GLU N N 121.386 0.15 1 825 415 77 LYS H H 8.716 0.015 1 826 415 77 LYS HA H 4.088 0.015 1 827 415 77 LYS HB2 H 1.718 0.015 2 828 415 77 LYS HB3 H 1.718 0.015 2 829 415 77 LYS HG2 H 1.529 0.015 2 830 415 77 LYS HG3 H 1.529 0.015 2 831 415 77 LYS HD2 H 1.294 0.015 2 832 415 77 LYS HD3 H 1.294 0.015 2 833 415 77 LYS HE2 H 2.939 0.015 2 834 415 77 LYS HE3 H 2.798 0.015 2 835 415 77 LYS C C 179.547 0.15 1 836 415 77 LYS CA C 60.247 0.15 1 837 415 77 LYS CB C 34.169 0.15 1 838 415 77 LYS CD C 29.322 0.15 1 839 415 77 LYS CE C 42.034 0.15 1 840 415 77 LYS N N 120.034 0.15 1 841 416 78 SER H H 8.654 0.015 1 842 416 78 SER HA H 3.931 0.015 1 843 416 78 SER HB2 H 3.852 0.015 2 844 416 78 SER HB3 H 3.675 0.015 2 845 416 78 SER C C 176.466 0.15 1 846 416 78 SER CA C 62.715 0.15 1 847 416 78 SER CB C 62.749 0.15 1 848 416 78 SER N N 113.999 0.15 1 849 417 79 THR H H 7.878 0.015 1 850 417 79 THR HA H 4.35 0.015 1 851 417 79 THR HB H 3.677 0.015 1 852 417 79 THR HG1 H 5.567 0.015 1 853 417 79 THR HG2 H 1.24 0.015 1 854 417 79 THR C C 175.265 0.15 1 855 417 79 THR CA C 68.434 0.15 1 856 417 79 THR CB C 68.261 0.15 1 857 417 79 THR CG2 C 20.856 0.15 1 858 417 79 THR N N 121.056 0.15 1 859 418 80 MET H H 7.625 0.015 1 860 418 80 MET HA H 4.066 0.015 1 861 418 80 MET HB2 H 2.175 0.015 2 862 418 80 MET HB3 H 2.175 0.015 2 863 418 80 MET HG2 H 2.719 0.015 2 864 418 80 MET HG3 H 2.487 0.015 2 865 418 80 MET HE H 2.035 0.015 1 866 418 80 MET C C 179.286 0.15 1 867 418 80 MET CA C 59.11 0.15 1 868 418 80 MET CB C 31.921 0.15 1 869 418 80 MET CG C 31.894 0.15 1 870 418 80 MET CE C 16.882 0.15 1 871 418 80 MET N N 120.461 0.15 1 872 419 81 LEU H H 7.907 0.015 1 873 419 81 LEU HA H 3.763 0.015 1 874 419 81 LEU HB2 H 1.811 0.015 2 875 419 81 LEU HB3 H 1.197 0.015 2 876 419 81 LEU HG H 1.826 0.015 1 877 419 81 LEU HD1 H 0.905 0.015 2 878 419 81 LEU HD2 H 0.693 0.015 2 879 419 81 LEU C C 177.274 0.15 1 880 419 81 LEU CA C 57.566 0.15 1 881 419 81 LEU CB C 43.264 0.15 1 882 419 81 LEU CG C 26.965 0.15 1 883 419 81 LEU CD1 C 26.968 0.15 1 884 419 81 LEU CD2 C 22.56 0.15 1 885 419 81 LEU N N 120.264 0.15 1 886 420 82 TYR H H 8.99 0.015 1 887 420 82 TYR HA H 3.876 0.015 1 888 420 82 TYR HB2 H 2.9 0.015 2 889 420 82 TYR HB3 H 2.9 0.015 2 890 420 82 TYR HD1 H 7.031 0.015 3 891 420 82 TYR HD2 H 7.031 0.015 3 892 420 82 TYR HE1 H 6.675 0.015 3 893 420 82 TYR HE2 H 6.675 0.015 3 894 420 82 TYR C C 176.357 0.15 1 895 420 82 TYR CA C 62.527 0.15 1 896 420 82 TYR CB C 38.329 0.15 1 897 420 82 TYR CE2 C 118.464 0.15 1 898 420 82 TYR N N 120.197 0.15 1 899 421 83 ASN H H 8.016 0.015 1 900 421 83 ASN HA H 4.025 0.015 1 901 421 83 ASN HB2 H 2.81 0.015 2 902 421 83 ASN HB3 H 2.663 0.015 2 903 421 83 ASN HD21 H 7.515 0.015 2 904 421 83 ASN HD22 H 6.865 0.015 2 905 421 83 ASN C C 177.089 0.15 1 906 421 83 ASN CA C 55.475 0.15 1 907 421 83 ASN CB C 37.431 0.15 1 908 421 83 ASN N N 114.954 0.15 1 909 421 83 ASN ND2 N 111.558 0.15 1 910 422 84 LYS H H 7.514 0.015 1 911 422 84 LYS HA H 3.859 0.015 1 912 422 84 LYS HB2 H 1.59 0.015 2 913 422 84 LYS HB3 H 1.491 0.015 2 914 422 84 LYS HG2 H 1.219 0.015 2 915 422 84 LYS HG3 H 0.859 0.015 2 916 422 84 LYS HD2 H 1.403 0.015 2 917 422 84 LYS HD3 H 1.243 0.015 2 918 422 84 LYS HE2 H 2.76 0.015 2 919 422 84 LYS HE3 H 2.76 0.015 2 920 422 84 LYS C C 178.261 0.15 1 921 422 84 LYS CA C 58.829 0.15 1 922 422 84 LYS CB C 32.45 0.15 1 923 422 84 LYS CG C 24.823 0.15 1 924 422 84 LYS CD C 29.754 0.15 1 925 422 84 LYS CE C 41.974 0.15 1 926 422 84 LYS N N 119.761 0.15 1 927 423 85 PHE H H 7.599 0.015 1 928 423 85 PHE HA H 4.52 0.015 1 929 423 85 PHE HB2 H 3.081 0.015 2 930 423 85 PHE HB3 H 2.596 0.015 2 931 423 85 PHE HD1 H 6.994 0.015 3 932 423 85 PHE HD2 H 6.994 0.015 3 933 423 85 PHE HE1 H 7.008 0.015 3 934 423 85 PHE HE2 H 7.008 0.015 3 935 423 85 PHE HZ H 7.009 0.015 1 936 423 85 PHE C C 176.568 0.15 1 937 423 85 PHE CA C 57.996 0.15 1 938 423 85 PHE CB C 39.463 0.15 1 939 423 85 PHE N N 115.517 0.15 1 940 424 86 LYS H H 7.868 0.015 1 941 424 86 LYS HA H 3.913 0.015 1 942 424 86 LYS HB2 H 1.34 0.015 2 943 424 86 LYS HB3 H 1.223 0.015 2 944 424 86 LYS HG2 H 1.136 0.015 2 945 424 86 LYS HG3 H 0.943 0.015 2 946 424 86 LYS HD2 H 1.406 0.015 2 947 424 86 LYS HD3 H 1.311 0.015 2 948 424 86 LYS HE2 H 2.867 0.015 2 949 424 86 LYS HE3 H 2.867 0.015 2 950 424 86 LYS C C 176.057 0.15 1 951 424 86 LYS CA C 56.956 0.15 1 952 424 86 LYS CB C 31.34 0.15 1 953 424 86 LYS CG C 23.364 0.15 1 954 424 86 LYS CD C 28.175 0.15 1 955 424 86 LYS CE C 42.005 0.15 1 956 424 86 LYS N N 118.093 0.15 1 957 425 87 ASN H H 7.743 0.015 1 958 425 87 ASN HA H 4.676 0.015 1 959 425 87 ASN HB2 H 2.818 0.015 2 960 425 87 ASN HB3 H 2.584 0.015 2 961 425 87 ASN HD21 H 7.491 0.015 2 962 425 87 ASN HD22 H 6.778 0.015 2 963 425 87 ASN C C 174.065 0.15 1 964 425 87 ASN CA C 53.106 0.15 1 965 425 87 ASN CB C 38.903 0.15 1 966 425 87 ASN N N 117.813 0.15 1 967 425 87 ASN ND2 N 112.859 0.15 1 968 426 88 MET H H 7.467 0.015 1 969 426 88 MET HA H 4.077 0.015 1 970 426 88 MET HB2 H 2.001 0.015 2 971 426 88 MET HB3 H 1.884 0.015 2 972 426 88 MET HG2 H 2.532 0.015 2 973 426 88 MET HG3 H 2.426 0.015 2 974 426 88 MET HE H 1.927 0.015 1 975 426 88 MET CA C 57.765 0.15 1 976 426 88 MET CB C 33.815 0.15 1 977 426 88 MET CG C 32.505 0.15 1 978 426 88 MET CE C 17.015 0.15 1 979 426 88 MET N N 124.976 0.15 1 stop_ save_