data_30243 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the complex between the PH domain of the Tfb1 subunit from TFIIH and the transactivation domain 1 of p65 ; _BMRB_accession_number 30243 _BMRB_flat_file_name bmr30243.str _Entry_type original _Submission_date 2017-02-11 _Accession_date 2017-02-11 _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 Lecoq L. . . 2 Omichinski J. G. . 3 Raiola L. . . 4 Cyr N. . . 5 Chabot P. . . 6 Arseneault G. . . 7 Legault P. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 857 "13C chemical shifts" 641 "15N chemical shifts" 152 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-27 update BMRB 'update entry citation' 2017-03-01 original author 'original release' stop_ _Original_release_date 2017-02-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural characterization of interactions between transactivation domain 1 of the p65 subunit of NF-kB and transcription regulatory factors ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28334776 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lecoq L. . . 2 Raiola L. . . 3 Chabot P. . . 4 Cyr N. . . 5 Arseneault G. . . 6 Legault P. . . 7 Omichinski J. G. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 45 _Journal_issue 9 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5564 _Page_last 5576 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RNA polymerase II transcription factor B subunit 1, Transcription factor p65' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 12903.701 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; PSHSGAAIFEKVSGIIAINE DVSPAELTWRSTDGDKVHTV VLSTIDKLQATPASSEKMML RLIGKVDESKKRKDNEGNEV VPKPQRHMFSFNNRTVMDNI KMTLQQIISRYKDAD ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 SER 3 HIS 4 SER 5 GLY 6 ALA 7 ALA 8 ILE 9 PHE 10 GLU 11 LYS 12 VAL 13 SER 14 GLY 15 ILE 16 ILE 17 ALA 18 ILE 19 ASN 20 GLU 21 ASP 22 VAL 23 SER 24 PRO 25 ALA 26 GLU 27 LEU 28 THR 29 TRP 30 ARG 31 SER 32 THR 33 ASP 34 GLY 35 ASP 36 LYS 37 VAL 38 HIS 39 THR 40 VAL 41 VAL 42 LEU 43 SER 44 THR 45 ILE 46 ASP 47 LYS 48 LEU 49 GLN 50 ALA 51 THR 52 PRO 53 ALA 54 SER 55 SER 56 GLU 57 LYS 58 MET 59 MET 60 LEU 61 ARG 62 LEU 63 ILE 64 GLY 65 LYS 66 VAL 67 ASP 68 GLU 69 SER 70 LYS 71 LYS 72 ARG 73 LYS 74 ASP 75 ASN 76 GLU 77 GLY 78 ASN 79 GLU 80 VAL 81 VAL 82 PRO 83 LYS 84 PRO 85 GLN 86 ARG 87 HIS 88 MET 89 PHE 90 SER 91 PHE 92 ASN 93 ASN 94 ARG 95 THR 96 VAL 97 MET 98 ASP 99 ASN 100 ILE 101 LYS 102 MET 103 THR 104 LEU 105 GLN 106 GLN 107 ILE 108 ILE 109 SER 110 ARG 111 TYR 112 LYS 113 ASP 114 ALA 115 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 3378.591 _Mol_thiol_state 'not present' _Details 'The first GS residues come from a purification TAG.' _Residue_count 33 _Mol_residue_sequence ; GSPGYPNGLLSGDEDFSSIA DMDFSALLSQISS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 519 GLY 2 520 SER 3 521 PRO 4 522 GLY 5 523 TYR 6 524 PRO 7 525 ASN 8 526 GLY 9 527 LEU 10 528 LEU 11 529 SER 12 530 GLY 13 531 ASP 14 532 GLU 15 533 ASP 16 534 PHE 17 535 SER 18 536 SER 19 537 ILE 20 538 ALA 21 539 ASP 22 540 MET 23 541 ASP 24 542 PHE 25 543 SER 26 544 ALA 27 545 LEU 28 546 LEU 29 547 SER 30 548 GLN 31 549 ILE 32 550 SER 33 551 SER 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 _Strain _Gene_mnemonic $entity_1 "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae 'ATCC 204508 / S288c' 'TFB1, YDR311W, D9740.3' $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens . 'RELA, NFKB3' 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 $entity_1 'recombinant technology' . Escherichia coli . PGEX-TEV $entity_2 'recombinant technology' . Escherichia coli . PGEX-TEV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.8 mM [U-99% 13C; U-99% 15N] RNA POLYMERASE II TRANSCRIPTION FACTOR B SUBUNIT 1, 1.6 mM TRANSCRIPTION FACTOR P65, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-99% 13C; U-99% 15N]' $entity_2 1.6 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 0.8 mM [U-99% 13C; U-99% 15N] TRANSCRIPTION FACTOR P65, 1.6 mM RNA POLYMERASE II TRANSCRIPTION FACTOR B SUBUNIT 1, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.6 mM 'natural abundance' $entity_2 0.8 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '0.8 mM [U-99% 13C; U-99% 15N] RNA POLYMERASE II TRANSCRIPTION FACTOR B SUBUNIT 1, 1.6 mM TRANSCRIPTION FACTOR P65, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-99% 13C; U-99% 15N]' $entity_2 1.6 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '0.8 mM [U-99% 13C; U-99% 15N] TRANSCRIPTION FACTOR P65, 1.6 mM RNA POLYMERASE II TRANSCRIPTION FACTOR B SUBUNIT 1, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.6 mM 'natural abundance' $entity_2 0.8 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _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_software_5 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_6 _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address 'Krieger et al' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _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_ALIPHATIC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC ALIPHATIC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_AROMATIC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC AROMATIC' _Sample_label $sample_3 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-_15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H- 15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_INTERMOLECULAR_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D INTERMOLECULAR NOESY' _Sample_label $sample_3 save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_ALIPHATIC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC ALIPHATIC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_AROMATIC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC AROMATIC' _Sample_label $sample_2 save_ save_3D_HNCO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_1H-_15N_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H- 15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_4 save_ save_3D_INTERMOLECULAR_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D INTERMOLECULAR NOESY' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details 'Chemical shifts of chain A Tfb1 and chain B p65 TA1' loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC ALIPHATIC' '2D 1H-13C HSQC AROMATIC' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H- 15N NOESY' '3D 1H-13C NOESY' '3D INTERMOLECULAR NOESY' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 PRO HA H 4.579 0.000 1 2 1 1 PRO HB2 H 1.553 0.000 2 3 1 1 PRO HB3 H 1.109 0.000 2 4 1 1 PRO C C 176.877 0.000 1 5 1 1 PRO CA C 63.978 0.035 1 6 1 1 PRO CB C 32.404 0.000 1 7 1 1 PRO CG C 27.563 0.000 1 8 2 2 SER H H 8.070 0.009 1 9 2 2 SER HA H 4.303 0.000 1 10 2 2 SER CA C 58.946 0.000 1 11 2 2 SER CB C 63.289 0.000 1 12 2 2 SER N N 113.111 0.034 1 13 3 3 HIS HA H 4.644 0.002 1 14 3 3 HIS HB2 H 2.970 0.003 2 15 3 3 HIS HB3 H 3.585 0.005 2 16 3 3 HIS HD2 H 7.021 0.000 1 17 3 3 HIS HE1 H 7.992 0.000 1 18 3 3 HIS C C 173.974 0.000 1 19 3 3 HIS CA C 56.397 0.000 1 20 3 3 HIS CB C 31.445 0.026 1 21 3 3 HIS CD2 C 118.119 0.000 1 22 3 3 HIS CE1 C 138.135 0.000 1 23 4 4 SER H H 7.839 0.004 1 24 4 4 SER HA H 5.457 0.004 1 25 4 4 SER HB2 H 3.862 0.007 2 26 4 4 SER HB3 H 3.861 0.006 2 27 4 4 SER C C 173.573 0.000 1 28 4 4 SER CA C 56.838 0.000 1 29 4 4 SER CB C 65.942 0.001 1 30 4 4 SER N N 113.605 0.010 1 31 5 5 GLY H H 8.362 0.004 1 32 5 5 GLY HA2 H 4.236 0.004 2 33 5 5 GLY HA3 H 4.095 0.007 2 34 5 5 GLY C C 170.978 0.000 1 35 5 5 GLY CA C 45.302 0.009 1 36 5 5 GLY N N 107.049 0.019 1 37 6 6 ALA H H 8.642 0.002 1 38 6 6 ALA HA H 4.940 0.000 1 39 6 6 ALA HB H 1.538 0.001 1 40 6 6 ALA C C 176.859 0.000 1 41 6 6 ALA CA C 52.615 0.000 1 42 6 6 ALA CB C 19.248 0.001 1 43 6 6 ALA N N 125.247 0.009 1 44 7 7 ALA H H 8.399 0.003 1 45 7 7 ALA HA H 4.631 0.004 1 46 7 7 ALA HB H 0.990 0.007 1 47 7 7 ALA C C 176.669 0.000 1 48 7 7 ALA CA C 51.614 0.000 1 49 7 7 ALA CB C 23.927 0.001 1 50 7 7 ALA N N 120.097 0.008 1 51 8 8 ILE H H 9.340 0.003 1 52 8 8 ILE HA H 4.956 0.008 1 53 8 8 ILE HB H 1.554 0.005 1 54 8 8 ILE HG12 H 0.958 0.006 2 55 8 8 ILE HG13 H 1.467 0.004 2 56 8 8 ILE HG2 H 0.592 0.004 1 57 8 8 ILE HD1 H 0.751 0.003 1 58 8 8 ILE C C 175.248 0.000 1 59 8 8 ILE CA C 59.739 0.003 1 60 8 8 ILE CB C 39.334 0.001 1 61 8 8 ILE CG1 C 28.675 0.022 1 62 8 8 ILE CG2 C 17.176 0.000 1 63 8 8 ILE CD1 C 13.416 0.000 1 64 8 8 ILE N N 125.544 0.032 1 65 9 9 PHE H H 8.475 0.002 1 66 9 9 PHE HA H 4.310 0.000 1 67 9 9 PHE HB2 H 0.308 0.004 2 68 9 9 PHE HB3 H 1.126 0.004 2 69 9 9 PHE HD1 H 6.141 0.002 3 70 9 9 PHE HD2 H 6.141 0.002 3 71 9 9 PHE HE1 H 6.559 0.004 3 72 9 9 PHE HE2 H 6.559 0.004 3 73 9 9 PHE HZ H 6.317 0.000 1 74 9 9 PHE C C 174.028 0.000 1 75 9 9 PHE CA C 55.912 0.000 1 76 9 9 PHE CB C 39.418 0.003 1 77 9 9 PHE CD1 C 131.712 0.000 3 78 9 9 PHE CD2 C 131.712 0.000 3 79 9 9 PHE CE1 C 129.820 0.000 3 80 9 9 PHE CE2 C 129.820 0.000 3 81 9 9 PHE CZ C 128.576 0.000 1 82 9 9 PHE N N 128.883 0.014 1 83 10 10 GLU H H 8.773 0.002 1 84 10 10 GLU HA H 3.164 0.001 1 85 10 10 GLU HB2 H 1.560 0.007 2 86 10 10 GLU HB3 H 1.203 0.004 2 87 10 10 GLU HG2 H 0.694 0.009 2 88 10 10 GLU HG3 H 0.913 0.007 2 89 10 10 GLU CA C 56.672 0.000 1 90 10 10 GLU CB C 26.672 0.005 1 91 10 10 GLU CG C 35.119 0.000 1 92 10 10 GLU N N 126.420 0.008 1 93 11 11 LYS H H 7.916 0.002 1 94 11 11 LYS HA H 3.383 0.003 1 95 11 11 LYS HB2 H 1.943 0.007 2 96 11 11 LYS HB3 H 2.158 0.004 2 97 11 11 LYS HG2 H 1.153 0.018 2 98 11 11 LYS HG3 H 1.171 0.000 2 99 11 11 LYS HD2 H 1.611 0.000 2 100 11 11 LYS HD3 H 1.533 0.000 2 101 11 11 LYS HE2 H 2.863 0.000 1 102 11 11 LYS HE3 H 2.863 0.000 1 103 11 11 LYS C C 175.523 0.000 1 104 11 11 LYS CA C 58.404 0.001 1 105 11 11 LYS CB C 30.004 0.007 1 106 11 11 LYS CG C 25.696 0.000 1 107 11 11 LYS CD C 29.001 0.011 1 108 11 11 LYS CE C 41.881 0.000 1 109 11 11 LYS N N 105.917 0.027 1 110 12 12 VAL H H 7.918 0.002 1 111 12 12 VAL HA H 4.400 0.003 1 112 12 12 VAL HB H 2.523 0.004 1 113 12 12 VAL HG1 H 1.114 0.004 2 114 12 12 VAL HG2 H 1.471 0.003 2 115 12 12 VAL C C 175.181 0.000 1 116 12 12 VAL CA C 61.844 0.002 1 117 12 12 VAL CB C 34.181 0.002 1 118 12 12 VAL CG1 C 21.897 0.000 2 119 12 12 VAL CG2 C 22.552 0.000 2 120 12 12 VAL N N 123.709 0.011 1 121 13 13 SER H H 8.888 0.002 1 122 13 13 SER HA H 4.612 0.004 1 123 13 13 SER HB2 H 3.973 0.008 2 124 13 13 SER HB3 H 4.012 0.004 2 125 13 13 SER C C 175.349 0.000 1 126 13 13 SER CA C 59.682 0.002 1 127 13 13 SER CB C 63.506 0.027 1 128 13 13 SER N N 121.991 0.034 1 129 14 14 GLY H H 8.304 0.002 1 130 14 14 GLY HA2 H 4.120 0.004 2 131 14 14 GLY HA3 H 4.331 0.005 2 132 14 14 GLY C C 172.767 0.000 1 133 14 14 GLY CA C 46.337 0.012 1 134 14 14 GLY N N 113.244 0.024 1 135 15 15 ILE H H 8.314 0.002 1 136 15 15 ILE HA H 4.786 0.011 1 137 15 15 ILE HB H 1.621 0.002 1 138 15 15 ILE HG12 H 1.351 0.001 2 139 15 15 ILE HG13 H 1.079 0.001 2 140 15 15 ILE HG2 H 0.758 0.002 1 141 15 15 ILE HD1 H 0.762 0.002 1 142 15 15 ILE C C 175.432 0.000 1 143 15 15 ILE CA C 59.236 0.000 1 144 15 15 ILE CB C 41.385 0.002 1 145 15 15 ILE CG1 C 27.224 0.022 1 146 15 15 ILE CG2 C 17.217 0.000 1 147 15 15 ILE CD1 C 12.025 0.000 1 148 15 15 ILE N N 123.197 0.014 1 149 16 16 ILE H H 9.426 0.002 1 150 16 16 ILE HA H 4.961 0.005 1 151 16 16 ILE HB H 1.620 0.007 1 152 16 16 ILE HG12 H 1.562 0.008 2 153 16 16 ILE HG13 H 0.772 0.000 2 154 16 16 ILE HG2 H 0.759 0.001 1 155 16 16 ILE HD1 H 0.146 0.000 1 156 16 16 ILE C C 173.330 0.000 1 157 16 16 ILE CA C 59.625 0.000 1 158 16 16 ILE CB C 41.491 0.001 1 159 16 16 ILE CG1 C 29.685 0.000 1 160 16 16 ILE CG2 C 16.469 0.000 1 161 16 16 ILE CD1 C 13.681 0.000 1 162 16 16 ILE N N 127.746 0.011 1 163 17 17 ALA H H 8.977 0.002 1 164 17 17 ALA HA H 5.090 0.015 1 165 17 17 ALA HB H 1.346 0.004 1 166 17 17 ALA C C 176.226 0.000 1 167 17 17 ALA CA C 51.428 0.000 1 168 17 17 ALA CB C 22.001 0.002 1 169 17 17 ALA N N 127.830 0.019 1 170 18 18 ILE H H 8.691 0.002 1 171 18 18 ILE HA H 4.558 0.004 1 172 18 18 ILE HB H 1.824 0.007 1 173 18 18 ILE HG12 H 1.529 0.009 2 174 18 18 ILE HG13 H 0.783 0.000 2 175 18 18 ILE HG2 H 0.679 0.006 1 176 18 18 ILE HD1 H 0.779 0.006 1 177 18 18 ILE C C 174.312 0.000 1 178 18 18 ILE CA C 60.598 0.000 1 179 18 18 ILE CB C 38.982 0.000 1 180 18 18 ILE CG1 C 28.490 0.011 1 181 18 18 ILE CG2 C 17.828 0.000 1 182 18 18 ILE CD1 C 14.802 0.000 1 183 18 18 ILE N N 122.279 0.045 1 184 19 19 ASN H H 9.378 0.013 1 185 19 19 ASN HA H 5.071 0.008 1 186 19 19 ASN HB2 H 2.732 0.002 2 187 19 19 ASN HB3 H 3.109 0.006 2 188 19 19 ASN HD21 H 6.853 0.003 1 189 19 19 ASN HD22 H 7.708 0.002 1 190 19 19 ASN C C 174.761 0.000 1 191 19 19 ASN CA C 51.683 0.001 1 192 19 19 ASN CB C 39.410 0.015 1 193 19 19 ASN CG C 176.813 0.039 1 194 19 19 ASN N N 127.574 0.066 1 195 19 19 ASN ND2 N 110.833 0.031 1 196 20 20 GLU H H 9.044 0.008 1 197 20 20 GLU HA H 4.684 0.006 1 198 20 20 GLU HB2 H 2.410 0.004 2 199 20 20 GLU HB3 H 1.983 0.008 2 200 20 20 GLU HG2 H 2.044 0.002 2 201 20 20 GLU HG3 H 2.185 0.005 2 202 20 20 GLU C C 176.166 0.000 1 203 20 20 GLU CA C 55.691 0.000 1 204 20 20 GLU CB C 30.718 0.067 1 205 20 20 GLU CG C 39.028 0.032 1 206 20 20 GLU N N 121.613 0.038 1 207 21 21 ASP H H 8.721 0.001 1 208 21 21 ASP HA H 4.603 0.006 1 209 21 21 ASP HB2 H 2.795 0.004 2 210 21 21 ASP HB3 H 2.865 0.003 2 211 21 21 ASP C C 175.717 0.000 1 212 21 21 ASP CA C 55.386 0.001 1 213 21 21 ASP CB C 40.489 0.007 1 214 21 21 ASP N N 121.100 0.021 1 215 22 22 VAL H H 6.836 0.003 1 216 22 22 VAL HA H 4.303 0.002 1 217 22 22 VAL HB H 1.995 0.000 1 218 22 22 VAL HG1 H 0.807 0.005 2 219 22 22 VAL HG2 H 0.769 0.009 2 220 22 22 VAL C C 173.427 0.000 1 221 22 22 VAL CA C 58.823 0.001 1 222 22 22 VAL CB C 33.891 0.000 1 223 22 22 VAL CG1 C 21.103 0.000 2 224 22 22 VAL CG2 C 18.105 0.000 2 225 22 22 VAL N N 113.108 0.039 1 226 23 23 SER H H 8.049 0.003 1 227 23 23 SER HA H 4.728 0.005 1 228 23 23 SER HB2 H 3.725 0.004 2 229 23 23 SER HB3 H 3.599 0.006 2 230 23 23 SER CA C 53.507 0.000 1 231 23 23 SER CB C 64.598 0.003 1 232 23 23 SER N N 114.997 0.007 1 233 24 24 PRO HA H 4.753 0.000 1 234 24 24 PRO HB2 H 1.801 0.003 2 235 24 24 PRO HB3 H 2.122 0.006 2 236 24 24 PRO HG2 H 1.826 0.000 2 237 24 24 PRO HG3 H 1.763 0.000 2 238 24 24 PRO HD2 H 3.459 0.004 2 239 24 24 PRO HD3 H 3.463 0.000 2 240 24 24 PRO C C 174.783 0.000 1 241 24 24 PRO CA C 62.741 0.001 1 242 24 24 PRO CB C 34.728 0.007 1 243 24 24 PRO CG C 25.889 0.006 1 244 24 24 PRO CD C 49.590 0.000 1 245 25 25 ALA H H 7.953 0.001 1 246 25 25 ALA HA H 4.498 0.003 1 247 25 25 ALA HB H 1.535 0.002 1 248 25 25 ALA C C 175.769 0.000 1 249 25 25 ALA CA C 52.457 0.001 1 250 25 25 ALA CB C 20.393 0.003 1 251 25 25 ALA N N 120.437 0.010 1 252 26 26 GLU H H 7.854 0.003 1 253 26 26 GLU HA H 5.025 0.004 1 254 26 26 GLU HB2 H 1.688 0.009 2 255 26 26 GLU HB3 H 1.772 0.002 2 256 26 26 GLU HG2 H 1.981 0.001 2 257 26 26 GLU HG3 H 2.337 0.000 2 258 26 26 GLU C C 174.621 0.000 1 259 26 26 GLU CA C 54.047 0.001 1 260 26 26 GLU CB C 34.498 0.001 1 261 26 26 GLU CG C 36.059 0.000 1 262 26 26 GLU N N 115.449 0.010 1 263 27 27 LEU H H 8.889 0.002 1 264 27 27 LEU HA H 5.017 0.003 1 265 27 27 LEU HB2 H 1.590 0.004 2 266 27 27 LEU HB3 H 1.377 0.005 2 267 27 27 LEU HG H 1.380 0.005 1 268 27 27 LEU HD1 H 0.638 0.001 2 269 27 27 LEU HD2 H 0.546 0.004 2 270 27 27 LEU C C 174.737 0.000 1 271 27 27 LEU CA C 53.125 0.004 1 272 27 27 LEU CB C 45.417 0.000 1 273 27 27 LEU CG C 27.175 0.000 1 274 27 27 LEU CD1 C 27.155 0.000 2 275 27 27 LEU CD2 C 25.679 0.000 2 276 27 27 LEU N N 124.591 0.010 1 277 28 28 THR H H 9.268 0.001 1 278 28 28 THR HA H 5.213 0.002 1 279 28 28 THR HB H 3.938 0.006 1 280 28 28 THR HG2 H 1.118 0.002 1 281 28 28 THR C C 172.697 0.000 1 282 28 28 THR CA C 61.038 0.001 1 283 28 28 THR CB C 71.435 0.002 1 284 28 28 THR CG2 C 21.875 0.000 1 285 28 28 THR N N 121.619 0.026 1 286 29 29 TRP H H 9.454 0.003 1 287 29 29 TRP HA H 5.407 0.005 1 288 29 29 TRP HB2 H 2.783 0.008 2 289 29 29 TRP HB3 H 3.128 0.004 2 290 29 29 TRP HD1 H 6.652 0.017 1 291 29 29 TRP HE1 H 9.477 0.002 1 292 29 29 TRP HE3 H 7.327 0.011 1 293 29 29 TRP HZ2 H 7.609 0.003 1 294 29 29 TRP HZ3 H 6.903 0.003 1 295 29 29 TRP HH2 H 7.080 0.002 1 296 29 29 TRP C C 173.908 0.000 1 297 29 29 TRP CA C 55.774 0.001 1 298 29 29 TRP CB C 31.964 0.016 1 299 29 29 TRP CD1 C 124.321 0.000 1 300 29 29 TRP CE3 C 120.880 0.000 1 301 29 29 TRP CZ2 C 114.619 0.000 1 302 29 29 TRP CZ3 C 121.823 0.000 1 303 29 29 TRP CH2 C 124.515 0.000 1 304 29 29 TRP N N 128.870 0.007 1 305 29 29 TRP NE1 N 126.239 0.009 1 306 30 30 ARG H H 7.612 0.003 1 307 30 30 ARG HA H 4.814 0.006 1 308 30 30 ARG HB2 H 1.413 0.008 2 309 30 30 ARG HB3 H 1.533 0.004 2 310 30 30 ARG HG2 H 1.426 0.007 2 311 30 30 ARG HG3 H 1.591 0.009 2 312 30 30 ARG HD2 H 3.090 0.000 2 313 30 30 ARG HD3 H 3.020 0.000 2 314 30 30 ARG HE H 7.136 0.000 1 315 30 30 ARG C C 174.792 0.000 1 316 30 30 ARG CA C 53.467 0.001 1 317 30 30 ARG CB C 33.565 0.001 1 318 30 30 ARG CG C 27.348 0.010 1 319 30 30 ARG CD C 43.303 0.000 1 320 30 30 ARG N N 126.363 0.017 1 321 30 30 ARG NE N 84.796 0.000 1 322 31 31 SER H H 8.089 0.002 1 323 31 31 SER HA H 4.102 0.001 1 324 31 31 SER HB2 H 4.456 0.003 2 325 31 31 SER HB3 H 3.992 0.005 2 326 31 31 SER HG H 5.305 0.019 1 327 31 31 SER C C 176.427 0.000 1 328 31 31 SER CA C 57.866 0.000 1 329 31 31 SER CB C 64.210 0.020 1 330 31 31 SER N N 118.482 0.010 1 331 32 32 THR H H 8.549 0.003 1 332 32 32 THR HA H 3.847 0.007 1 333 32 32 THR HB H 4.110 0.006 1 334 32 32 THR HG2 H 1.212 0.004 1 335 32 32 THR C C 175.632 0.000 1 336 32 32 THR CA C 65.832 0.000 1 337 32 32 THR CB C 68.334 0.004 1 338 32 32 THR CG2 C 22.089 0.000 1 339 32 32 THR N N 119.022 0.020 1 340 33 33 ASP H H 8.218 0.002 1 341 33 33 ASP HA H 4.615 0.002 1 342 33 33 ASP HB2 H 2.775 0.006 2 343 33 33 ASP HB3 H 2.691 0.016 2 344 33 33 ASP C C 177.097 0.000 1 345 33 33 ASP CA C 54.458 0.004 1 346 33 33 ASP CB C 41.055 0.003 1 347 33 33 ASP N N 117.337 0.027 1 348 34 34 GLY H H 7.930 0.002 1 349 34 34 GLY HA2 H 3.529 0.002 2 350 34 34 GLY HA3 H 4.118 0.008 2 351 34 34 GLY C C 173.801 0.000 1 352 34 34 GLY CA C 45.338 0.014 1 353 34 34 GLY N N 109.196 0.012 1 354 35 35 ASP H H 8.253 0.001 1 355 35 35 ASP HA H 4.502 0.003 1 356 35 35 ASP HB2 H 2.641 0.007 2 357 35 35 ASP HB3 H 2.710 0.015 2 358 35 35 ASP C C 175.405 0.000 1 359 35 35 ASP CA C 54.854 0.001 1 360 35 35 ASP CB C 40.895 0.001 1 361 35 35 ASP N N 118.054 0.004 1 362 36 36 LYS H H 7.760 0.003 1 363 36 36 LYS HA H 4.803 0.002 1 364 36 36 LYS HB2 H 1.919 0.004 2 365 36 36 LYS HB3 H 2.157 0.006 2 366 36 36 LYS HG2 H 1.612 0.004 2 367 36 36 LYS HG3 H 1.731 0.004 2 368 36 36 LYS HD2 H 1.981 0.000 1 369 36 36 LYS HD3 H 1.981 0.000 1 370 36 36 LYS HE2 H 3.183 0.000 2 371 36 36 LYS HE3 H 3.145 0.000 2 372 36 36 LYS C C 174.557 0.000 1 373 36 36 LYS CA C 55.399 0.001 1 374 36 36 LYS CB C 35.623 0.036 1 375 36 36 LYS CG C 25.318 0.010 1 376 36 36 LYS CD C 29.544 0.000 1 377 36 36 LYS CE C 42.051 0.013 1 378 36 36 LYS N N 120.364 0.013 1 379 37 37 VAL H H 8.528 0.002 1 380 37 37 VAL HA H 5.261 0.003 1 381 37 37 VAL HB H 2.025 0.002 1 382 37 37 VAL HG2 H 0.911 0.002 1 383 37 37 VAL C C 175.138 0.000 1 384 37 37 VAL CA C 60.176 0.000 1 385 37 37 VAL CB C 35.702 0.001 1 386 37 37 VAL CG2 C 20.806 0.000 1 387 37 37 VAL N N 121.849 0.022 1 388 38 38 HIS H H 9.657 0.002 1 389 38 38 HIS HA H 5.047 0.001 1 390 38 38 HIS HB2 H 2.809 0.002 2 391 38 38 HIS HB3 H 2.741 0.001 2 392 38 38 HIS HD2 H 5.990 0.000 1 393 38 38 HIS HE1 H 8.254 0.000 1 394 38 38 HIS C C 173.461 0.000 1 395 38 38 HIS CA C 55.921 0.001 1 396 38 38 HIS CB C 34.243 0.000 1 397 38 38 HIS CD2 C 116.757 0.000 1 398 38 38 HIS CE1 C 138.605 0.000 1 399 38 38 HIS N N 126.573 0.008 1 400 39 39 THR H H 8.314 0.003 1 401 39 39 THR HA H 5.126 0.001 1 402 39 39 THR HB H 3.726 0.004 1 403 39 39 THR HG2 H 0.963 0.010 1 404 39 39 THR C C 173.132 0.000 1 405 39 39 THR CA C 61.423 0.001 1 406 39 39 THR CB C 70.680 0.001 1 407 39 39 THR CG2 C 21.798 0.000 1 408 39 39 THR N N 124.119 0.012 1 409 40 40 VAL H H 9.377 0.002 1 410 40 40 VAL HA H 3.903 0.006 1 411 40 40 VAL HB H 1.763 0.004 1 412 40 40 VAL HG1 H 0.255 0.003 2 413 40 40 VAL HG2 H 0.370 0.003 2 414 40 40 VAL C C 174.771 0.000 1 415 40 40 VAL CA C 60.678 0.004 1 416 40 40 VAL CB C 34.111 0.000 1 417 40 40 VAL CG1 C 19.526 0.000 2 418 40 40 VAL CG2 C 21.083 0.000 2 419 40 40 VAL N N 126.090 0.010 1 420 41 41 VAL H H 9.043 0.002 1 421 41 41 VAL HA H 3.964 0.004 1 422 41 41 VAL HB H 2.011 0.004 1 423 41 41 VAL HG1 H 1.004 0.003 2 424 41 41 VAL HG2 H 0.927 0.003 2 425 41 41 VAL C C 179.365 0.000 1 426 41 41 VAL CA C 63.503 0.003 1 427 41 41 VAL CB C 30.726 0.000 1 428 41 41 VAL CG1 C 21.784 0.000 2 429 41 41 VAL CG2 C 20.779 0.000 2 430 41 41 VAL N N 129.810 0.019 1 431 42 42 LEU H H 9.190 0.007 1 432 42 42 LEU HA H 3.929 0.002 1 433 42 42 LEU HB2 H 1.440 0.003 2 434 42 42 LEU HB3 H 1.789 0.008 2 435 42 42 LEU HG H 1.699 0.012 1 436 42 42 LEU HD1 H 0.734 0.002 2 437 42 42 LEU HD2 H 0.687 0.002 2 438 42 42 LEU C C 176.223 0.000 1 439 42 42 LEU CA C 58.544 0.000 1 440 42 42 LEU CB C 40.976 0.011 1 441 42 42 LEU CG C 26.946 0.000 1 442 42 42 LEU CD1 C 26.305 0.000 2 443 42 42 LEU CD2 C 22.727 0.000 2 444 42 42 LEU N N 130.132 0.049 1 445 43 43 SER H H 6.963 0.002 1 446 43 43 SER HA H 3.912 0.008 1 447 43 43 SER HB2 H 3.775 0.001 2 448 43 43 SER HB3 H 2.603 0.015 2 449 43 43 SER C C 175.488 0.000 1 450 43 43 SER CA C 59.397 0.000 1 451 43 43 SER CB C 61.174 0.023 1 452 43 43 SER N N 109.709 0.015 1 453 44 44 THR H H 7.649 0.002 1 454 44 44 THR HA H 4.501 0.001 1 455 44 44 THR HB H 4.655 0.003 1 456 44 44 THR HG1 H 4.961 0.001 1 457 44 44 THR HG2 H 1.207 0.004 1 458 44 44 THR C C 173.629 0.000 1 459 44 44 THR CA C 61.997 0.002 1 460 44 44 THR CB C 69.694 0.001 1 461 44 44 THR CG2 C 20.950 0.000 1 462 44 44 THR N N 110.348 0.026 1 463 45 45 ILE H H 7.117 0.004 1 464 45 45 ILE HA H 4.297 0.003 1 465 45 45 ILE HB H 2.302 0.004 1 466 45 45 ILE HG12 H 1.071 0.001 2 467 45 45 ILE HG13 H 1.704 0.002 2 468 45 45 ILE HG2 H 0.892 0.003 1 469 45 45 ILE HD1 H 0.591 0.006 1 470 45 45 ILE C C 173.789 0.000 1 471 45 45 ILE CA C 57.856 0.002 1 472 45 45 ILE CB C 36.476 0.002 1 473 45 45 ILE CG1 C 27.231 0.013 1 474 45 45 ILE CG2 C 18.814 0.000 1 475 45 45 ILE CD1 C 8.721 0.000 1 476 45 45 ILE N N 120.945 0.028 1 477 46 46 ASP H H 9.322 0.003 1 478 46 46 ASP HA H 4.694 0.021 1 479 46 46 ASP HB2 H 2.441 0.004 2 480 46 46 ASP HB3 H 2.515 0.002 2 481 46 46 ASP C C 175.562 0.000 1 482 46 46 ASP CA C 54.675 0.003 1 483 46 46 ASP CB C 44.544 0.006 1 484 46 46 ASP N N 126.345 0.029 1 485 47 47 LYS H H 7.586 0.002 1 486 47 47 LYS HA H 4.719 0.002 1 487 47 47 LYS HB2 H 1.675 0.002 2 488 47 47 LYS HB3 H 1.831 0.012 2 489 47 47 LYS HG2 H 1.251 0.003 2 490 47 47 LYS HG3 H 1.317 0.006 2 491 47 47 LYS HD2 H 1.656 0.000 2 492 47 47 LYS HD3 H 1.606 0.000 2 493 47 47 LYS HE2 H 2.920 0.000 2 494 47 47 LYS HE3 H 2.935 0.015 2 495 47 47 LYS C C 172.923 0.000 1 496 47 47 LYS CA C 54.256 0.000 1 497 47 47 LYS CB C 36.525 0.001 1 498 47 47 LYS CG C 24.307 0.008 1 499 47 47 LYS CD C 29.215 0.006 1 500 47 47 LYS CE C 41.729 0.000 1 501 47 47 LYS N N 112.561 0.024 1 502 48 48 LEU H H 8.701 0.003 1 503 48 48 LEU HA H 5.222 0.003 1 504 48 48 LEU HB2 H 1.381 0.005 2 505 48 48 LEU HB3 H 1.678 0.004 2 506 48 48 LEU HG H 1.578 0.005 1 507 48 48 LEU HD1 H 0.734 0.010 2 508 48 48 LEU HD2 H 0.908 0.012 2 509 48 48 LEU C C 175.606 0.000 1 510 48 48 LEU CA C 53.241 0.001 1 511 48 48 LEU CB C 45.031 0.017 1 512 48 48 LEU CG C 27.510 0.000 1 513 48 48 LEU CD1 C 26.303 0.000 2 514 48 48 LEU CD2 C 26.464 0.000 2 515 48 48 LEU N N 122.524 0.001 1 516 49 49 GLN H H 9.269 0.003 1 517 49 49 GLN HA H 4.886 0.009 1 518 49 49 GLN HB2 H 1.956 0.004 2 519 49 49 GLN HB3 H 1.959 0.003 2 520 49 49 GLN HG2 H 2.068 0.011 2 521 49 49 GLN HG3 H 2.319 0.006 2 522 49 49 GLN HE21 H 6.931 0.004 1 523 49 49 GLN HE22 H 7.541 0.004 1 524 49 49 GLN C C 174.066 0.000 1 525 49 49 GLN CA C 54.127 0.001 1 526 49 49 GLN CB C 32.680 0.001 1 527 49 49 GLN CG C 33.603 0.000 1 528 49 49 GLN CD C 179.087 0.023 1 529 49 49 GLN N N 123.340 0.014 1 530 49 49 GLN NE2 N 111.690 0.033 1 531 50 50 ALA H H 8.861 0.006 1 532 50 50 ALA HA H 5.589 0.009 1 533 50 50 ALA HB H 1.350 0.001 1 534 50 50 ALA C C 177.233 0.000 1 535 50 50 ALA CA C 50.131 0.003 1 536 50 50 ALA CB C 23.318 0.001 1 537 50 50 ALA N N 125.140 0.043 1 538 51 51 THR H H 8.231 0.001 1 539 51 51 THR HA H 4.435 0.002 1 540 51 51 THR HB H 4.320 0.008 1 541 51 51 THR HG2 H 1.104 0.012 1 542 51 51 THR CA C 59.413 0.000 1 543 51 51 THR CB C 67.911 0.000 1 544 51 51 THR CG2 C 23.872 0.000 1 545 51 51 THR N N 113.477 0.013 1 546 52 52 PRO HA H 4.603 0.000 1 547 52 52 PRO HB2 H 2.081 0.000 2 548 52 52 PRO HB3 H 2.397 0.000 2 549 52 52 PRO HG2 H 1.983 0.003 2 550 52 52 PRO HG3 H 2.092 0.000 2 551 52 52 PRO HD2 H 3.837 0.005 2 552 52 52 PRO HD3 H 3.589 0.003 2 553 52 52 PRO CA C 62.490 0.000 1 554 52 52 PRO CB C 32.622 0.000 1 555 52 52 PRO CG C 27.469 0.005 1 556 52 52 PRO CD C 50.505 0.011 1 557 53 53 ALA HA H 4.056 0.008 1 558 53 53 ALA HB H 1.440 0.002 1 559 53 53 ALA C C 177.505 0.000 1 560 53 53 ALA CA C 54.696 0.001 1 561 53 53 ALA CB C 17.872 0.001 1 562 54 54 SER H H 7.608 0.002 1 563 54 54 SER HA H 4.249 0.004 1 564 54 54 SER HB2 H 3.806 0.010 2 565 54 54 SER HB3 H 4.061 0.003 2 566 54 54 SER C C 174.839 0.000 1 567 54 54 SER CA C 57.798 0.001 1 568 54 54 SER CB C 62.840 0.000 1 569 54 54 SER N N 107.282 0.017 1 570 55 55 SER H H 7.635 0.002 1 571 55 55 SER HA H 4.511 0.001 1 572 55 55 SER HB2 H 3.888 0.005 2 573 55 55 SER HB3 H 3.988 0.006 2 574 55 55 SER C C 174.888 0.000 1 575 55 55 SER CA C 57.328 0.001 1 576 55 55 SER CB C 63.847 0.008 1 577 55 55 SER N N 117.035 0.019 1 578 56 56 GLU H H 8.920 0.002 1 579 56 56 GLU HA H 4.151 0.006 1 580 56 56 GLU HB2 H 2.028 0.002 2 581 56 56 GLU HB3 H 2.126 0.001 2 582 56 56 GLU HG2 H 2.359 0.006 2 583 56 56 GLU HG3 H 2.273 0.013 2 584 56 56 GLU C C 177.598 0.000 1 585 56 56 GLU CA C 57.837 0.000 1 586 56 56 GLU CB C 29.430 0.016 1 587 56 56 GLU CG C 36.455 0.000 1 588 56 56 GLU N N 125.558 0.008 1 589 57 57 LYS H H 8.062 0.002 1 590 57 57 LYS HA H 4.301 0.005 1 591 57 57 LYS HB2 H 1.750 0.006 2 592 57 57 LYS HB3 H 1.669 0.008 2 593 57 57 LYS HG2 H 1.459 0.004 2 594 57 57 LYS HG3 H 1.376 0.005 2 595 57 57 LYS HD2 H 1.601 0.007 2 596 57 57 LYS HD3 H 1.608 0.000 2 597 57 57 LYS HE2 H 2.932 0.000 1 598 57 57 LYS HE3 H 2.932 0.000 1 599 57 57 LYS C C 175.831 0.000 1 600 57 57 LYS CA C 55.677 0.126 1 601 57 57 LYS CB C 33.587 0.001 1 602 57 57 LYS CG C 25.217 0.000 1 603 57 57 LYS CD C 29.404 0.000 1 604 57 57 LYS CE C 41.913 0.000 1 605 57 57 LYS N N 118.954 0.016 1 606 58 58 MET H H 8.832 0.006 1 607 58 58 MET HA H 4.321 0.005 1 608 58 58 MET HB2 H 2.411 0.008 2 609 58 58 MET HB3 H 2.126 0.008 2 610 58 58 MET HG2 H 2.330 0.000 1 611 58 58 MET HG3 H 2.330 0.000 1 612 58 58 MET HE H 2.080 0.010 1 613 58 58 MET C C 174.148 0.000 1 614 58 58 MET CA C 54.871 0.000 1 615 58 58 MET CB C 35.085 0.001 1 616 58 58 MET CG C 32.438 0.000 1 617 58 58 MET CE C 18.784 0.000 1 618 58 58 MET N N 124.358 0.006 1 619 59 59 MET H H 8.381 0.002 1 620 59 59 MET HA H 5.694 0.002 1 621 59 59 MET HB2 H 2.130 0.005 2 622 59 59 MET HB3 H 1.877 0.002 2 623 59 59 MET HG2 H 2.674 0.010 2 624 59 59 MET HG3 H 2.360 0.007 2 625 59 59 MET HE H 1.907 0.003 1 626 59 59 MET C C 173.985 0.000 1 627 59 59 MET CA C 54.802 0.002 1 628 59 59 MET CB C 38.553 0.005 1 629 59 59 MET CG C 31.886 0.005 1 630 59 59 MET CE C 17.373 0.000 1 631 59 59 MET N N 121.603 0.020 1 632 60 60 LEU H H 9.077 0.002 1 633 60 60 LEU HA H 5.456 0.009 1 634 60 60 LEU HB2 H 1.707 0.004 2 635 60 60 LEU HB3 H 1.831 0.015 2 636 60 60 LEU HG H 1.831 0.020 1 637 60 60 LEU HD1 H 0.879 0.009 2 638 60 60 LEU HD2 H 0.986 0.005 2 639 60 60 LEU C C 175.157 0.000 1 640 60 60 LEU CA C 53.026 0.002 1 641 60 60 LEU CB C 47.234 0.008 1 642 60 60 LEU CG C 26.950 0.000 1 643 60 60 LEU CD1 C 25.425 0.000 2 644 60 60 LEU CD2 C 24.970 0.000 2 645 60 60 LEU N N 119.533 0.011 1 646 61 61 ARG H H 9.420 0.004 1 647 61 61 ARG HA H 5.462 0.006 1 648 61 61 ARG HB2 H 1.662 0.016 2 649 61 61 ARG HB3 H 1.378 0.016 2 650 61 61 ARG HG2 H 1.253 0.000 2 651 61 61 ARG HG3 H 1.324 0.000 2 652 61 61 ARG HD2 H 2.921 0.000 2 653 61 61 ARG HD3 H 2.798 0.000 2 654 61 61 ARG C C 174.110 0.000 1 655 61 61 ARG CA C 54.432 0.001 1 656 61 61 ARG CB C 34.633 0.007 1 657 61 61 ARG CG C 26.949 0.003 1 658 61 61 ARG CD C 44.109 0.007 1 659 61 61 ARG N N 122.165 0.006 1 660 62 62 LEU H H 9.346 0.003 1 661 62 62 LEU HA H 5.046 0.001 1 662 62 62 LEU HB2 H 1.697 0.010 2 663 62 62 LEU HB3 H 1.942 0.013 2 664 62 62 LEU HG H 1.848 0.007 1 665 62 62 LEU HD1 H 0.899 0.002 2 666 62 62 LEU HD2 H 1.015 0.005 2 667 62 62 LEU C C 175.476 0.000 1 668 62 62 LEU CA C 54.470 0.002 1 669 62 62 LEU CB C 42.623 0.028 1 670 62 62 LEU CG C 28.903 0.000 1 671 62 62 LEU CD1 C 26.900 0.000 2 672 62 62 LEU CD2 C 25.240 0.000 2 673 62 62 LEU N N 126.615 0.037 1 674 63 63 ILE H H 8.949 0.004 1 675 63 63 ILE HA H 4.603 0.002 1 676 63 63 ILE HB H 1.913 0.012 1 677 63 63 ILE HG12 H 1.327 0.003 2 678 63 63 ILE HG13 H 1.063 0.001 2 679 63 63 ILE HG2 H 1.060 0.002 1 680 63 63 ILE HD1 H 0.686 0.008 1 681 63 63 ILE C C 176.351 0.000 1 682 63 63 ILE CA C 59.481 0.004 1 683 63 63 ILE CB C 38.605 0.001 1 684 63 63 ILE CG1 C 27.296 0.011 1 685 63 63 ILE CG2 C 17.483 0.000 1 686 63 63 ILE CD1 C 12.048 0.000 1 687 63 63 ILE N N 123.626 0.031 1 688 64 64 GLY H H 9.322 0.004 1 689 64 64 GLY HA2 H 4.717 0.001 2 690 64 64 GLY HA3 H 4.057 0.002 2 691 64 64 GLY C C 172.531 0.000 1 692 64 64 GLY CA C 45.321 0.025 1 693 64 64 GLY N N 115.586 0.018 1 694 65 65 LYS H H 8.366 0.003 1 695 65 65 LYS HA H 4.289 0.005 1 696 65 65 LYS HB2 H 1.598 0.003 2 697 65 65 LYS HB3 H 1.889 0.004 2 698 65 65 LYS HG2 H 1.405 0.003 2 699 65 65 LYS HG3 H 1.218 0.006 2 700 65 65 LYS HD2 H 1.599 0.000 2 701 65 65 LYS HD3 H 1.708 0.003 2 702 65 65 LYS HE2 H 2.839 0.000 2 703 65 65 LYS HE3 H 2.945 0.000 2 704 65 65 LYS C C 177.368 0.000 1 705 65 65 LYS CA C 56.525 0.000 1 706 65 65 LYS CB C 34.225 0.001 1 707 65 65 LYS CG C 26.389 0.006 1 708 65 65 LYS CD C 29.382 0.007 1 709 65 65 LYS CE C 42.371 0.000 1 710 65 65 LYS N N 119.518 0.011 1 711 66 66 VAL H H 8.619 0.002 1 712 66 66 VAL HA H 4.094 0.003 1 713 66 66 VAL HB H 1.966 0.002 1 714 66 66 VAL HG1 H 0.892 0.007 2 715 66 66 VAL HG2 H 0.841 0.004 2 716 66 66 VAL C C 175.248 0.000 1 717 66 66 VAL CA C 61.935 0.000 1 718 66 66 VAL CB C 33.186 0.000 1 719 66 66 VAL CG1 C 20.890 0.000 2 720 66 66 VAL CG2 C 21.296 0.000 2 721 66 66 VAL N N 122.039 0.020 1 722 67 67 ASP H H 8.468 0.001 1 723 67 67 ASP HA H 4.703 0.002 1 724 67 67 ASP HB2 H 2.580 0.000 2 725 67 67 ASP HB3 H 2.810 0.001 2 726 67 67 ASP C C 176.670 0.000 1 727 67 67 ASP CA C 52.965 0.000 1 728 67 67 ASP CB C 40.888 0.009 1 729 67 67 ASP N N 125.472 0.018 1 730 68 68 GLU H H 8.741 0.002 1 731 68 68 GLU HA H 4.116 0.006 1 732 68 68 GLU HB2 H 2.165 0.005 2 733 68 68 GLU HB3 H 1.972 0.004 2 734 68 68 GLU HG2 H 2.335 0.000 2 735 68 68 GLU HG3 H 2.221 0.000 2 736 68 68 GLU C C 177.364 0.000 1 737 68 68 GLU CA C 57.540 0.000 1 738 68 68 GLU CB C 29.547 0.001 1 739 68 68 GLU CG C 36.583 0.005 1 740 68 68 GLU N N 124.470 0.007 1 741 69 69 SER H H 8.490 0.002 1 742 69 69 SER HA H 4.311 0.014 1 743 69 69 SER HB2 H 3.925 0.003 2 744 69 69 SER HB3 H 3.971 0.001 2 745 69 69 SER C C 175.217 0.000 1 746 69 69 SER CA C 59.916 0.000 1 747 69 69 SER CB C 63.354 0.003 1 748 69 69 SER N N 115.730 0.009 1 749 70 70 LYS H H 7.720 0.001 1 750 70 70 LYS HA H 4.387 0.004 1 751 70 70 LYS HB2 H 1.922 0.002 2 752 70 70 LYS HB3 H 1.754 0.005 2 753 70 70 LYS HG2 H 1.354 0.009 2 754 70 70 LYS HG3 H 1.455 0.006 2 755 70 70 LYS HD2 H 1.656 0.002 2 756 70 70 LYS HD3 H 1.659 0.000 2 757 70 70 LYS HE2 H 2.957 0.000 1 758 70 70 LYS HE3 H 2.957 0.000 1 759 70 70 LYS C C 176.226 0.000 1 760 70 70 LYS CA C 55.339 0.001 1 761 70 70 LYS CB C 32.227 0.001 1 762 70 70 LYS CG C 24.766 0.004 1 763 70 70 LYS CD C 28.869 0.000 1 764 70 70 LYS CE C 41.821 0.000 1 765 70 70 LYS N N 121.828 0.012 1 766 71 71 LYS H H 7.795 0.002 1 767 71 71 LYS HA H 4.379 0.001 1 768 71 71 LYS HB2 H 1.749 0.001 2 769 71 71 LYS HB3 H 1.795 0.001 2 770 71 71 LYS HG2 H 1.463 0.000 2 771 71 71 LYS HG3 H 1.358 0.000 2 772 71 71 LYS HD2 H 1.666 0.000 1 773 71 71 LYS HD3 H 1.666 0.000 1 774 71 71 LYS HE2 H 2.960 0.000 1 775 71 71 LYS HE3 H 2.960 0.000 1 776 71 71 LYS C C 176.202 0.000 1 777 71 71 LYS CA C 56.404 0.002 1 778 71 71 LYS CB C 33.009 0.002 1 779 71 71 LYS CG C 24.577 0.004 1 780 71 71 LYS CD C 28.865 0.000 1 781 71 71 LYS CE C 41.714 0.000 1 782 71 71 LYS N N 121.138 0.009 1 783 72 72 ARG H H 8.411 0.003 1 784 72 72 ARG HA H 4.551 0.004 1 785 72 72 ARG HB2 H 1.868 0.005 2 786 72 72 ARG HB3 H 1.743 0.017 2 787 72 72 ARG HG2 H 1.582 0.000 2 788 72 72 ARG HG3 H 1.588 0.007 2 789 72 72 ARG HD2 H 3.189 0.000 1 790 72 72 ARG HD3 H 3.189 0.000 1 791 72 72 ARG C C 175.361 0.000 1 792 72 72 ARG CA C 54.908 0.000 1 793 72 72 ARG CB C 32.125 0.002 1 794 72 72 ARG CG C 26.803 0.000 1 795 72 72 ARG CD C 43.128 0.000 1 796 72 72 ARG N N 122.170 0.014 1 797 73 73 LYS H H 8.403 0.004 1 798 73 73 LYS HA H 4.847 0.013 1 799 73 73 LYS HB2 H 1.719 0.002 1 800 73 73 LYS HB3 H 1.720 0.007 1 801 73 73 LYS HG2 H 1.313 0.007 2 802 73 73 LYS HG3 H 1.408 0.000 2 803 73 73 LYS HD2 H 1.602 0.000 1 804 73 73 LYS HD3 H 1.602 0.000 1 805 73 73 LYS HE2 H 2.968 0.000 1 806 73 73 LYS HE3 H 2.968 0.000 1 807 73 73 LYS C C 176.959 0.000 1 808 73 73 LYS CA C 55.213 0.002 1 809 73 73 LYS CB C 34.438 0.001 1 810 73 73 LYS CG C 25.151 0.000 1 811 73 73 LYS CD C 28.977 0.000 1 812 73 73 LYS CE C 41.666 0.000 1 813 73 73 LYS N N 121.412 0.015 1 814 74 74 ASP H H 8.566 0.001 1 815 74 74 ASP HA H 4.631 0.005 1 816 74 74 ASP HB2 H 3.114 0.008 2 817 74 74 ASP HB3 H 2.626 0.002 2 818 74 74 ASP C C 177.364 0.000 1 819 74 74 ASP CA C 52.915 0.001 1 820 74 74 ASP CB C 40.958 0.006 1 821 74 74 ASP N N 121.975 0.027 1 822 75 75 ASN H H 8.413 0.003 1 823 75 75 ASN HA H 4.536 0.006 1 824 75 75 ASN HB2 H 2.847 0.003 2 825 75 75 ASN HB3 H 2.850 0.000 2 826 75 75 ASN HD21 H 7.648 0.000 1 827 75 75 ASN HD22 H 6.948 0.003 1 828 75 75 ASN C C 175.948 0.000 1 829 75 75 ASN CA C 54.666 0.001 1 830 75 75 ASN CB C 38.084 0.000 1 831 75 75 ASN CG C 177.350 0.009 1 832 75 75 ASN N N 116.374 0.035 1 833 75 75 ASN ND2 N 113.195 0.000 1 834 76 76 GLU H H 8.170 0.010 1 835 76 76 GLU HA H 4.360 0.001 1 836 76 76 GLU HB2 H 2.208 0.004 2 837 76 76 GLU HB3 H 1.965 0.003 2 838 76 76 GLU HG2 H 2.206 0.004 2 839 76 76 GLU HG3 H 2.212 0.001 2 840 76 76 GLU C C 176.588 0.000 1 841 76 76 GLU CA C 56.097 0.000 1 842 76 76 GLU CB C 30.037 0.006 1 843 76 76 GLU CG C 36.556 0.000 1 844 76 76 GLU N N 119.105 0.020 1 845 77 77 GLY H H 8.124 0.003 1 846 77 77 GLY HA2 H 3.678 0.006 2 847 77 77 GLY HA3 H 4.179 0.004 2 848 77 77 GLY C C 174.234 0.000 1 849 77 77 GLY CA C 45.116 0.004 1 850 77 77 GLY N N 108.193 0.032 1 851 78 78 ASN H H 8.542 0.004 1 852 78 78 ASN HA H 4.727 0.000 1 853 78 78 ASN HB2 H 2.663 0.004 2 854 78 78 ASN HB3 H 2.841 0.003 2 855 78 78 ASN HD21 H 7.053 0.002 1 856 78 78 ASN HD22 H 8.199 0.004 1 857 78 78 ASN C C 175.061 0.000 1 858 78 78 ASN CA C 52.613 0.001 1 859 78 78 ASN CB C 38.830 0.001 1 860 78 78 ASN CG C 176.977 0.000 1 861 78 78 ASN N N 119.824 0.005 1 862 78 78 ASN ND2 N 116.895 0.029 1 863 79 79 GLU H H 8.678 0.006 1 864 79 79 GLU HA H 4.436 0.003 1 865 79 79 GLU HB2 H 1.929 0.015 2 866 79 79 GLU HB3 H 1.931 0.018 2 867 79 79 GLU HG2 H 2.267 0.003 2 868 79 79 GLU HG3 H 2.099 0.002 2 869 79 79 GLU C C 176.307 0.000 1 870 79 79 GLU CA C 56.543 0.000 1 871 79 79 GLU CB C 30.505 0.001 1 872 79 79 GLU CG C 36.711 0.005 1 873 79 79 GLU N N 121.692 0.014 1 874 80 80 VAL H H 8.539 0.001 1 875 80 80 VAL HA H 4.226 0.002 1 876 80 80 VAL HB H 1.953 0.003 1 877 80 80 VAL HG1 H 0.855 0.000 2 878 80 80 VAL HG2 H 0.857 0.006 2 879 80 80 VAL C C 175.597 0.000 1 880 80 80 VAL CA C 61.450 0.000 1 881 80 80 VAL CB C 33.182 0.000 1 882 80 80 VAL CG1 C 20.502 0.000 2 883 80 80 VAL CG2 C 20.313 0.000 2 884 80 80 VAL N N 123.842 0.008 1 885 81 81 VAL H H 8.380 0.001 1 886 81 81 VAL HA H 4.413 0.001 1 887 81 81 VAL HB H 2.032 0.003 1 888 81 81 VAL HG1 H 0.950 0.002 2 889 81 81 VAL HG2 H 0.977 0.001 2 890 81 81 VAL CA C 59.416 0.001 1 891 81 81 VAL CB C 32.811 0.003 1 892 81 81 VAL CG1 C 20.766 0.000 2 893 81 81 VAL CG2 C 21.059 0.000 2 894 81 81 VAL N N 126.470 0.008 1 895 82 82 PRO HA H 4.407 0.003 1 896 82 82 PRO HB2 H 1.859 0.003 2 897 82 82 PRO HB3 H 2.261 0.004 2 898 82 82 PRO HG2 H 2.031 0.001 2 899 82 82 PRO HG3 H 1.945 0.001 2 900 82 82 PRO HD2 H 3.848 0.000 2 901 82 82 PRO HD3 H 3.625 0.009 2 902 82 82 PRO C C 176.082 0.000 1 903 82 82 PRO CA C 62.676 0.000 1 904 82 82 PRO CB C 32.119 0.005 1 905 82 82 PRO CG C 27.450 0.030 1 906 82 82 PRO CD C 50.964 0.000 1 907 83 83 LYS H H 8.319 0.003 1 908 83 83 LYS HA H 4.554 0.006 1 909 83 83 LYS HB2 H 1.779 0.006 2 910 83 83 LYS HB3 H 1.669 0.003 2 911 83 83 LYS HG2 H 1.530 0.000 2 912 83 83 LYS HG3 H 1.459 0.002 2 913 83 83 LYS HD2 H 1.686 0.000 1 914 83 83 LYS HD3 H 1.686 0.000 1 915 83 83 LYS HE2 H 2.971 0.000 1 916 83 83 LYS HE3 H 2.971 0.000 1 917 83 83 LYS CA C 53.743 0.001 1 918 83 83 LYS CB C 32.234 0.009 1 919 83 83 LYS CG C 24.704 0.000 1 920 83 83 LYS CD C 28.843 0.000 1 921 83 83 LYS CE C 41.706 0.000 1 922 83 83 LYS N N 121.862 0.036 1 923 84 84 PRO HA H 4.305 0.006 1 924 84 84 PRO HB2 H 2.242 0.002 2 925 84 84 PRO HB3 H 1.805 0.015 2 926 84 84 PRO HG2 H 1.912 0.003 2 927 84 84 PRO HG3 H 1.909 0.000 2 928 84 84 PRO HD2 H 3.600 0.000 2 929 84 84 PRO HD3 H 3.753 0.000 2 930 84 84 PRO C C 176.935 0.000 1 931 84 84 PRO CA C 62.358 0.000 1 932 84 84 PRO CB C 32.503 0.000 1 933 84 84 PRO CG C 26.953 0.000 1 934 84 84 PRO CD C 50.292 0.000 1 935 85 85 GLN H H 8.487 0.003 1 936 85 85 GLN HA H 4.158 0.004 1 937 85 85 GLN HB2 H 1.850 0.004 2 938 85 85 GLN HB3 H 1.907 0.006 2 939 85 85 GLN HG2 H 2.266 0.003 2 940 85 85 GLN HG3 H 2.360 0.004 2 941 85 85 GLN HE21 H 7.035 0.003 1 942 85 85 GLN HE22 H 7.619 0.003 1 943 85 85 GLN C C 175.077 0.000 1 944 85 85 GLN CA C 55.927 0.000 1 945 85 85 GLN CB C 29.865 0.005 1 946 85 85 GLN CG C 33.934 0.008 1 947 85 85 GLN CD C 180.269 0.004 1 948 85 85 GLN N N 121.258 0.005 1 949 85 85 GLN NE2 N 112.746 0.011 1 950 86 86 ARG H H 8.229 0.004 1 951 86 86 ARG HA H 5.137 0.007 1 952 86 86 ARG HB2 H 1.640 0.014 2 953 86 86 ARG HB3 H 1.444 0.005 2 954 86 86 ARG HG2 H 1.584 0.000 1 955 86 86 ARG HG3 H 1.584 0.000 1 956 86 86 ARG HD2 H 3.036 0.000 1 957 86 86 ARG HD3 H 3.036 0.000 1 958 86 86 ARG C C 174.913 0.000 1 959 86 86 ARG CA C 54.498 0.000 1 960 86 86 ARG CB C 33.214 0.000 1 961 86 86 ARG CG C 27.177 0.000 1 962 86 86 ARG CD C 43.533 0.000 1 963 86 86 ARG N N 121.011 0.025 1 964 87 87 HIS H H 8.663 0.005 1 965 87 87 HIS HA H 4.742 0.000 1 966 87 87 HIS HB2 H 3.193 0.004 2 967 87 87 HIS HB3 H 2.745 0.002 2 968 87 87 HIS HD2 H 6.669 0.004 1 969 87 87 HIS HE1 H 7.986 0.000 1 970 87 87 HIS C C 173.930 0.000 1 971 87 87 HIS CA C 54.099 0.000 1 972 87 87 HIS CB C 33.458 0.000 1 973 87 87 HIS CD2 C 118.328 0.000 1 974 87 87 HIS CE1 C 139.416 0.000 1 975 87 87 HIS N N 120.941 0.046 1 976 88 88 MET H H 8.633 0.002 1 977 88 88 MET HA H 5.334 0.006 1 978 88 88 MET HB2 H 1.684 0.005 2 979 88 88 MET HB3 H 1.942 0.001 2 980 88 88 MET HG2 H 2.306 0.004 2 981 88 88 MET HG3 H 2.372 0.006 2 982 88 88 MET HE H 1.939 0.001 1 983 88 88 MET C C 173.571 0.000 1 984 88 88 MET CA C 54.626 0.003 1 985 88 88 MET CB C 35.169 0.005 1 986 88 88 MET CG C 32.280 0.003 1 987 88 88 MET CE C 17.485 0.017 1 988 88 88 MET N N 125.858 0.039 1 989 89 89 PHE H H 9.002 0.005 1 990 89 89 PHE HA H 5.184 0.001 1 991 89 89 PHE HB2 H 2.594 0.002 2 992 89 89 PHE HB3 H 2.596 0.001 2 993 89 89 PHE HD1 H 6.828 0.001 3 994 89 89 PHE HD2 H 6.828 0.001 3 995 89 89 PHE HE1 H 6.633 0.000 3 996 89 89 PHE HE2 H 6.633 0.000 3 997 89 89 PHE HZ H 6.576 0.000 1 998 89 89 PHE C C 174.473 0.000 1 999 89 89 PHE CA C 56.153 0.000 1 1000 89 89 PHE CB C 43.978 0.002 1 1001 89 89 PHE CD1 C 131.452 0.000 3 1002 89 89 PHE CD2 C 131.452 0.000 3 1003 89 89 PHE CE1 C 130.646 0.000 3 1004 89 89 PHE CE2 C 130.646 0.000 3 1005 89 89 PHE CZ C 127.913 0.000 1 1006 89 89 PHE N N 122.319 0.011 1 1007 90 90 SER H H 8.686 0.008 1 1008 90 90 SER HA H 5.672 0.001 1 1009 90 90 SER HB2 H 3.715 0.005 2 1010 90 90 SER HB3 H 3.834 0.004 2 1011 90 90 SER C C 173.032 0.000 1 1012 90 90 SER CA C 56.641 0.001 1 1013 90 90 SER CB C 64.635 0.040 1 1014 90 90 SER N N 116.248 0.025 1 1015 91 91 PHE H H 8.861 0.003 1 1016 91 91 PHE HA H 4.894 0.003 1 1017 91 91 PHE HB2 H 2.784 0.003 2 1018 91 91 PHE HB3 H 3.305 0.010 2 1019 91 91 PHE HD1 H 7.436 0.008 3 1020 91 91 PHE HD2 H 7.436 0.008 3 1021 91 91 PHE HE1 H 7.078 0.004 3 1022 91 91 PHE HE2 H 7.078 0.004 3 1023 91 91 PHE HZ H 6.776 0.000 1 1024 91 91 PHE C C 174.436 0.000 1 1025 91 91 PHE CA C 57.217 0.001 1 1026 91 91 PHE CB C 43.484 0.021 1 1027 91 91 PHE CD1 C 132.678 0.000 3 1028 91 91 PHE CD2 C 132.678 0.000 3 1029 91 91 PHE CE1 C 130.690 0.000 3 1030 91 91 PHE CE2 C 130.690 0.000 3 1031 91 91 PHE CZ C 127.345 0.000 1 1032 91 91 PHE N N 120.208 0.014 1 1033 92 92 ASN H H 9.112 0.005 1 1034 92 92 ASN HA H 5.085 0.002 1 1035 92 92 ASN HB2 H 2.889 0.004 2 1036 92 92 ASN HB3 H 2.887 0.001 2 1037 92 92 ASN HD21 H 6.805 0.003 1 1038 92 92 ASN HD22 H 7.596 0.002 1 1039 92 92 ASN C C 174.816 0.000 1 1040 92 92 ASN CA C 52.136 0.000 1 1041 92 92 ASN CB C 39.954 0.000 1 1042 92 92 ASN CG C 177.042 0.000 1 1043 92 92 ASN N N 115.969 0.052 1 1044 92 92 ASN ND2 N 111.291 0.006 1 1045 93 93 ASN H H 7.270 0.002 1 1046 93 93 ASN HA H 4.900 0.006 1 1047 93 93 ASN HB2 H 2.875 0.009 2 1048 93 93 ASN HB3 H 2.816 0.005 2 1049 93 93 ASN HD21 H 7.903 0.003 1 1050 93 93 ASN HD22 H 7.206 0.002 1 1051 93 93 ASN C C 174.560 0.000 1 1052 93 93 ASN CA C 52.983 0.002 1 1053 93 93 ASN CB C 41.658 0.003 1 1054 93 93 ASN CG C 176.447 0.028 1 1055 93 93 ASN N N 118.540 0.022 1 1056 93 93 ASN ND2 N 113.946 0.060 1 1057 94 94 ARG H H 9.316 0.002 1 1058 94 94 ARG HA H 3.857 0.004 1 1059 94 94 ARG HB2 H 1.988 0.007 2 1060 94 94 ARG HB3 H 1.800 0.002 2 1061 94 94 ARG HG2 H 1.783 0.000 2 1062 94 94 ARG HG3 H 1.639 0.000 2 1063 94 94 ARG HD2 H 3.114 0.000 2 1064 94 94 ARG HD3 H 3.367 0.000 2 1065 94 94 ARG C C 176.816 0.000 1 1066 94 94 ARG CA C 59.351 0.001 1 1067 94 94 ARG CB C 30.000 0.005 1 1068 94 94 ARG CG C 26.554 0.013 1 1069 94 94 ARG CD C 42.489 0.012 1 1070 94 94 ARG N N 129.173 0.018 1 1071 95 95 THR H H 7.982 0.002 1 1072 95 95 THR HA H 3.995 0.002 1 1073 95 95 THR HB H 4.316 0.002 1 1074 95 95 THR HG2 H 1.270 0.002 1 1075 95 95 THR C C 176.659 0.000 1 1076 95 95 THR CA C 66.204 0.000 1 1077 95 95 THR CB C 68.348 0.000 1 1078 95 95 THR CG2 C 21.751 0.000 1 1079 95 95 THR N N 115.657 0.017 1 1080 96 96 VAL H H 7.574 0.004 1 1081 96 96 VAL HA H 3.784 0.003 1 1082 96 96 VAL HB H 2.364 0.011 1 1083 96 96 VAL HG1 H 1.260 0.004 2 1084 96 96 VAL HG2 H 1.213 0.011 2 1085 96 96 VAL C C 177.516 0.000 1 1086 96 96 VAL CA C 65.798 0.002 1 1087 96 96 VAL CB C 32.414 0.001 1 1088 96 96 VAL CG1 C 21.181 0.000 2 1089 96 96 VAL CG2 C 22.082 0.000 2 1090 96 96 VAL N N 121.812 0.026 1 1091 97 97 MET H H 7.332 0.003 1 1092 97 97 MET HA H 2.339 0.007 1 1093 97 97 MET HB2 H 1.923 0.002 2 1094 97 97 MET HB3 H 2.034 0.000 2 1095 97 97 MET HG2 H 2.351 0.000 2 1096 97 97 MET HG3 H 2.348 0.004 2 1097 97 97 MET HE H 2.064 0.011 1 1098 97 97 MET C C 177.153 0.000 1 1099 97 97 MET CA C 59.527 0.000 1 1100 97 97 MET CB C 32.544 0.004 1 1101 97 97 MET CG C 31.701 0.000 1 1102 97 97 MET CE C 17.686 0.000 1 1103 97 97 MET N N 117.484 0.007 1 1104 98 98 ASP H H 8.687 0.002 1 1105 98 98 ASP HA H 4.267 0.004 1 1106 98 98 ASP HB2 H 2.538 0.002 2 1107 98 98 ASP HB3 H 2.710 0.013 2 1108 98 98 ASP C C 178.979 0.000 1 1109 98 98 ASP CA C 57.364 0.001 1 1110 98 98 ASP CB C 39.751 0.004 1 1111 98 98 ASP N N 118.072 0.014 1 1112 99 99 ASN H H 8.102 0.003 1 1113 99 99 ASN HA H 4.435 0.004 1 1114 99 99 ASN HB2 H 2.743 0.004 2 1115 99 99 ASN HB3 H 3.015 0.006 2 1116 99 99 ASN HD21 H 6.954 0.003 1 1117 99 99 ASN HD22 H 7.436 0.006 1 1118 99 99 ASN C C 178.100 0.000 1 1119 99 99 ASN CA C 56.104 0.000 1 1120 99 99 ASN CB C 38.276 0.006 1 1121 99 99 ASN CG C 176.334 0.018 1 1122 99 99 ASN N N 120.254 0.010 1 1123 99 99 ASN ND2 N 111.583 0.022 1 1124 100 100 ILE H H 8.060 0.003 1 1125 100 100 ILE HA H 3.624 0.001 1 1126 100 100 ILE HB H 1.897 0.009 1 1127 100 100 ILE HG12 H 1.280 0.008 2 1128 100 100 ILE HG13 H 1.561 0.006 2 1129 100 100 ILE HG2 H 0.696 0.004 1 1130 100 100 ILE HD1 H 0.519 0.005 1 1131 100 100 ILE C C 177.524 0.000 1 1132 100 100 ILE CA C 62.571 0.004 1 1133 100 100 ILE CB C 35.740 0.001 1 1134 100 100 ILE CG1 C 28.179 0.000 1 1135 100 100 ILE CG2 C 17.167 0.000 1 1136 100 100 ILE CD1 C 9.565 0.000 1 1137 100 100 ILE N N 121.003 0.019 1 1138 101 101 LYS H H 8.904 0.002 1 1139 101 101 LYS HA H 3.629 0.006 1 1140 101 101 LYS HB2 H 2.016 0.002 2 1141 101 101 LYS HB3 H 1.815 0.003 2 1142 101 101 LYS HG2 H 1.316 0.001 2 1143 101 101 LYS HG3 H 1.326 0.010 2 1144 101 101 LYS HD2 H 1.639 0.000 2 1145 101 101 LYS HD3 H 1.507 0.011 2 1146 101 101 LYS HE2 H 2.862 0.004 1 1147 101 101 LYS HE3 H 2.862 0.004 1 1148 101 101 LYS C C 177.513 0.000 1 1149 101 101 LYS CA C 60.096 0.000 1 1150 101 101 LYS CB C 32.864 0.005 1 1151 101 101 LYS CG C 24.213 0.000 1 1152 101 101 LYS CD C 29.437 0.005 1 1153 101 101 LYS CE C 41.149 0.000 1 1154 101 101 LYS N N 120.681 0.013 1 1155 102 102 MET H H 8.035 0.002 1 1156 102 102 MET HA H 4.165 0.002 1 1157 102 102 MET HB2 H 2.236 0.004 2 1158 102 102 MET HB3 H 2.139 0.008 2 1159 102 102 MET HG2 H 2.685 0.006 2 1160 102 102 MET HG3 H 2.611 0.013 2 1161 102 102 MET HE H 2.080 0.000 1 1162 102 102 MET C C 178.966 0.000 1 1163 102 102 MET CA C 58.617 0.001 1 1164 102 102 MET CB C 31.990 0.001 1 1165 102 102 MET CG C 31.823 0.004 1 1166 102 102 MET CE C 16.651 0.000 1 1167 102 102 MET N N 116.956 0.026 1 1168 103 103 THR H H 7.715 0.004 1 1169 103 103 THR HA H 3.849 0.008 1 1170 103 103 THR HB H 3.966 0.002 1 1171 103 103 THR HG2 H 0.765 0.010 1 1172 103 103 THR C C 176.541 0.000 1 1173 103 103 THR CA C 66.142 0.001 1 1174 103 103 THR CB C 67.808 0.001 1 1175 103 103 THR CG2 C 21.971 0.000 1 1176 103 103 THR N N 118.109 0.018 1 1177 104 104 LEU H H 8.555 0.003 1 1178 104 104 LEU HA H 3.861 0.001 1 1179 104 104 LEU HB2 H 1.110 0.005 2 1180 104 104 LEU HB3 H 2.090 0.009 2 1181 104 104 LEU HG H 1.885 0.008 1 1182 104 104 LEU HD1 H 0.786 0.007 2 1183 104 104 LEU HD2 H 0.737 0.032 2 1184 104 104 LEU C C 178.351 0.000 1 1185 104 104 LEU CA C 57.875 0.000 1 1186 104 104 LEU CB C 42.647 0.007 1 1187 104 104 LEU CG C 26.516 0.000 1 1188 104 104 LEU CD1 C 24.712 0.000 2 1189 104 104 LEU CD2 C 26.815 0.000 2 1190 104 104 LEU N N 119.326 0.021 1 1191 105 105 GLN H H 8.715 0.003 1 1192 105 105 GLN HA H 3.909 0.003 1 1193 105 105 GLN HB2 H 2.106 0.000 2 1194 105 105 GLN HB3 H 2.245 0.008 2 1195 105 105 GLN HG2 H 2.372 0.011 2 1196 105 105 GLN HG3 H 2.453 0.003 2 1197 105 105 GLN HE21 H 6.815 0.001 1 1198 105 105 GLN HE22 H 7.380 0.002 1 1199 105 105 GLN C C 178.755 0.000 1 1200 105 105 GLN CA C 59.310 0.000 1 1201 105 105 GLN CB C 28.081 0.000 1 1202 105 105 GLN CG C 34.062 0.005 1 1203 105 105 GLN CD C 179.635 0.017 1 1204 105 105 GLN N N 118.089 0.012 1 1205 105 105 GLN NE2 N 111.393 0.038 1 1206 106 106 GLN H H 7.611 0.002 1 1207 106 106 GLN HA H 4.045 0.003 1 1208 106 106 GLN HB2 H 2.174 0.005 2 1209 106 106 GLN HB3 H 2.304 0.001 2 1210 106 106 GLN HG2 H 2.403 0.001 2 1211 106 106 GLN HG3 H 2.579 0.004 2 1212 106 106 GLN HE21 H 6.847 0.001 1 1213 106 106 GLN HE22 H 7.361 0.004 1 1214 106 106 GLN C C 178.631 0.000 1 1215 106 106 GLN CA C 58.733 0.001 1 1216 106 106 GLN CB C 28.698 0.000 1 1217 106 106 GLN CG C 33.856 0.000 1 1218 106 106 GLN CD C 180.133 0.005 1 1219 106 106 GLN N N 118.229 0.008 1 1220 106 106 GLN NE2 N 111.211 0.013 1 1221 107 107 ILE H H 7.826 0.004 1 1222 107 107 ILE HA H 3.457 0.002 1 1223 107 107 ILE HB H 1.681 0.001 1 1224 107 107 ILE HG12 H 1.894 0.013 2 1225 107 107 ILE HG13 H 0.859 0.010 2 1226 107 107 ILE HG2 H 0.824 0.007 1 1227 107 107 ILE HD1 H 0.627 0.003 1 1228 107 107 ILE C C 177.638 0.000 1 1229 107 107 ILE CA C 65.437 0.001 1 1230 107 107 ILE CB C 38.846 0.002 1 1231 107 107 ILE CG1 C 28.659 0.000 1 1232 107 107 ILE CG2 C 18.979 0.000 1 1233 107 107 ILE CD1 C 15.625 0.000 1 1234 107 107 ILE N N 120.344 0.013 1 1235 108 108 ILE H H 8.741 0.001 1 1236 108 108 ILE HA H 3.804 0.005 1 1237 108 108 ILE HB H 1.867 0.004 1 1238 108 108 ILE HG12 H 1.686 0.007 2 1239 108 108 ILE HG13 H 1.241 0.003 2 1240 108 108 ILE HG2 H 0.917 0.005 1 1241 108 108 ILE HD1 H 0.741 0.006 1 1242 108 108 ILE C C 179.211 0.000 1 1243 108 108 ILE CA C 65.365 0.001 1 1244 108 108 ILE CB C 38.469 0.001 1 1245 108 108 ILE CG1 C 29.151 0.000 1 1246 108 108 ILE CG2 C 17.016 0.000 1 1247 108 108 ILE CD1 C 15.138 0.000 1 1248 108 108 ILE N N 117.380 0.024 1 1249 109 109 SER H H 7.858 0.002 1 1250 109 109 SER HA H 4.204 0.007 1 1251 109 109 SER HB2 H 4.007 0.004 2 1252 109 109 SER HB3 H 4.001 0.000 2 1253 109 109 SER C C 176.058 0.000 1 1254 109 109 SER CA C 61.831 0.000 1 1255 109 109 SER CB C 62.867 0.001 1 1256 109 109 SER N N 114.420 0.013 1 1257 110 110 ARG H H 7.561 0.003 1 1258 110 110 ARG HA H 4.105 0.004 1 1259 110 110 ARG HB2 H 1.662 0.000 1 1260 110 110 ARG HB3 H 1.662 0.000 1 1261 110 110 ARG HG2 H 1.505 0.006 2 1262 110 110 ARG HG3 H 1.659 0.003 2 1263 110 110 ARG HD2 H 3.135 0.003 2 1264 110 110 ARG HD3 H 2.995 0.004 2 1265 110 110 ARG HE H 7.064 0.000 1 1266 110 110 ARG C C 178.547 0.000 1 1267 110 110 ARG CA C 58.443 0.001 1 1268 110 110 ARG CB C 29.780 0.000 1 1269 110 110 ARG CG C 26.944 0.007 1 1270 110 110 ARG CD C 43.568 0.000 1 1271 110 110 ARG N N 121.165 0.014 1 1272 110 110 ARG NE N 84.823 0.000 1 1273 111 111 TYR H H 7.456 0.003 1 1274 111 111 TYR HA H 4.766 0.000 1 1275 111 111 TYR HB2 H 3.058 0.005 2 1276 111 111 TYR HB3 H 3.391 0.002 2 1277 111 111 TYR HD1 H 7.090 0.004 3 1278 111 111 TYR HD2 H 7.090 0.004 3 1279 111 111 TYR HE1 H 6.710 0.006 3 1280 111 111 TYR HE2 H 6.710 0.006 3 1281 111 111 TYR C C 177.027 0.000 1 1282 111 111 TYR CA C 57.604 0.000 1 1283 111 111 TYR CB C 37.388 0.009 1 1284 111 111 TYR CD1 C 132.560 0.000 3 1285 111 111 TYR CD2 C 132.560 0.000 3 1286 111 111 TYR CE1 C 117.799 0.000 3 1287 111 111 TYR CE2 C 117.799 0.000 3 1288 111 111 TYR N N 117.191 0.009 1 1289 112 112 LYS H H 7.774 0.002 1 1290 112 112 LYS HA H 4.356 0.004 1 1291 112 112 LYS HB2 H 1.942 0.004 1 1292 112 112 LYS HB3 H 1.942 0.003 1 1293 112 112 LYS HG2 H 1.656 0.003 2 1294 112 112 LYS HG3 H 1.579 0.005 2 1295 112 112 LYS HD2 H 1.794 0.000 1 1296 112 112 LYS HD3 H 1.794 0.000 1 1297 112 112 LYS HE2 H 3.083 0.000 1 1298 112 112 LYS HE3 H 3.083 0.000 1 1299 112 112 LYS C C 177.371 0.000 1 1300 112 112 LYS CA C 57.191 0.001 1 1301 112 112 LYS CB C 32.725 0.001 1 1302 112 112 LYS CG C 24.605 0.016 1 1303 112 112 LYS CD C 28.804 0.000 1 1304 112 112 LYS CE C 41.804 0.000 1 1305 112 112 LYS N N 120.991 0.023 1 1306 113 113 ASP H H 8.299 0.002 1 1307 113 113 ASP HA H 4.619 0.003 1 1308 113 113 ASP HB2 H 2.697 0.003 2 1309 113 113 ASP HB3 H 2.758 0.008 2 1310 113 113 ASP C C 176.664 0.000 1 1311 113 113 ASP CA C 55.037 0.000 1 1312 113 113 ASP CB C 40.954 0.002 1 1313 113 113 ASP N N 120.787 0.024 1 1314 114 114 ALA H H 8.038 0.002 1 1315 114 114 ALA HA H 4.336 0.006 1 1316 114 114 ALA HB H 1.478 0.000 1 1317 114 114 ALA C C 177.983 0.000 1 1318 114 114 ALA CA C 52.866 0.000 1 1319 114 114 ALA CB C 19.027 0.000 1 1320 114 114 ALA N N 123.604 0.007 1 1321 115 115 ASP H H 8.223 0.001 1 1322 115 115 ASP HA H 4.630 0.001 1 1323 115 115 ASP HB2 H 2.728 0.000 2 1324 115 115 ASP HB3 H 2.735 0.006 2 1325 115 115 ASP CA C 54.476 0.000 1 1326 115 115 ASP CB C 41.100 0.001 1 1327 115 115 ASP N N 119.283 0.033 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details 'Chemical shifts of chain A Tfb1 and chain B p65 TA1' loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC ALIPHATIC' '2D 1H-13C HSQC AROMATIC' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H- 15N NOESY' '3D 1H-13C NOESY' '3D INTERMOLECULAR NOESY' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 1 519 1 GLY HA2 H 3.862 0.000 1 2 519 1 GLY HA3 H 3.862 0.000 1 3 519 1 GLY CA C 43.151 0.000 1 4 520 2 SER HA H 4.841 0.000 1 5 520 2 SER HB2 H 3.860 0.000 2 6 520 2 SER HB3 H 3.847 0.000 2 7 520 2 SER CA C 56.466 0.000 1 8 520 2 SER CB C 63.562 0.000 1 9 521 3 PRO HA H 4.414 0.000 1 10 521 3 PRO HB2 H 1.877 0.000 2 11 521 3 PRO HB3 H 2.257 0.000 2 12 521 3 PRO HG2 H 2.022 0.000 2 13 521 3 PRO HG3 H 2.020 0.000 2 14 521 3 PRO HD2 H 3.733 0.000 2 15 521 3 PRO HD3 H 3.843 0.000 2 16 521 3 PRO C C 177.272 0.000 1 17 521 3 PRO CA C 63.621 0.000 1 18 521 3 PRO CB C 32.006 0.015 1 19 521 3 PRO CG C 27.453 0.000 1 20 521 3 PRO CD C 50.769 0.016 1 21 522 4 GLY H H 8.330 0.000 1 22 522 4 GLY HA2 H 3.824 0.000 1 23 522 4 GLY HA3 H 3.824 0.000 1 24 522 4 GLY C C 173.396 0.000 1 25 522 4 GLY CA C 44.880 0.000 1 26 522 4 GLY N N 108.831 0.000 1 27 523 5 TYR H H 7.993 0.000 1 28 523 5 TYR HA H 4.829 0.000 1 29 523 5 TYR HB2 H 3.031 0.000 2 30 523 5 TYR HB3 H 2.824 0.000 2 31 523 5 TYR HD1 H 7.120 0.000 3 32 523 5 TYR HD2 H 7.120 0.000 3 33 523 5 TYR CA C 55.770 0.000 1 34 523 5 TYR CB C 38.341 0.015 1 35 523 5 TYR CD1 C 132.642 0.000 3 36 523 5 TYR CD2 C 132.642 0.000 3 37 523 5 TYR N N 120.531 0.000 1 38 524 6 PRO HA H 4.408 0.000 1 39 524 6 PRO HB2 H 2.258 0.000 2 40 524 6 PRO HB3 H 1.929 0.000 2 41 524 6 PRO HG2 H 1.981 0.000 2 42 524 6 PRO HG3 H 1.984 0.000 2 43 524 6 PRO HD2 H 3.521 0.000 2 44 524 6 PRO HD3 H 3.715 0.000 2 45 524 6 PRO C C 176.835 0.000 1 46 524 6 PRO CA C 63.548 0.000 1 47 524 6 PRO CB C 32.002 0.012 1 48 524 6 PRO CG C 27.419 0.003 1 49 524 6 PRO CD C 50.603 0.005 1 50 525 7 ASN H H 8.435 0.000 1 51 525 7 ASN HA H 4.693 0.000 1 52 525 7 ASN HB2 H 2.861 0.000 2 53 525 7 ASN HB3 H 2.796 0.000 2 54 525 7 ASN HD21 H 6.924 0.000 1 55 525 7 ASN HD22 H 7.615 0.000 1 56 525 7 ASN C C 175.871 0.000 1 57 525 7 ASN CA C 53.326 0.000 1 58 525 7 ASN CB C 38.870 0.011 1 59 525 7 ASN CG C 177.158 0.025 1 60 525 7 ASN N N 118.189 0.000 1 61 525 7 ASN ND2 N 112.722 0.016 1 62 526 8 GLY H H 8.315 0.000 1 63 526 8 GLY HA2 H 3.943 0.000 1 64 526 8 GLY HA3 H 3.943 0.000 1 65 526 8 GLY C C 174.060 0.000 1 66 526 8 GLY CA C 45.423 0.000 1 67 526 8 GLY N N 108.937 0.000 1 68 527 9 LEU H H 8.022 0.000 1 69 527 9 LEU HA H 4.336 0.000 1 70 527 9 LEU HB2 H 1.613 0.000 2 71 527 9 LEU HB3 H 1.560 0.000 2 72 527 9 LEU HG H 1.559 0.000 1 73 527 9 LEU HD1 H 0.881 0.000 2 74 527 9 LEU HD2 H 0.818 0.000 2 75 527 9 LEU C C 177.303 0.000 1 76 527 9 LEU CA C 55.243 0.000 1 77 527 9 LEU CB C 42.178 0.005 1 78 527 9 LEU CG C 27.125 0.000 1 79 527 9 LEU CD1 C 25.140 0.000 2 80 527 9 LEU CD2 C 23.448 0.000 2 81 527 9 LEU N N 121.388 0.000 1 82 528 10 LEU H H 8.212 0.000 1 83 528 10 LEU HA H 4.388 0.000 1 84 528 10 LEU HB2 H 1.627 0.000 2 85 528 10 LEU HB3 H 1.578 0.000 2 86 528 10 LEU HG H 1.577 0.000 1 87 528 10 LEU HD1 H 0.814 0.000 2 88 528 10 LEU HD2 H 0.878 0.000 2 89 528 10 LEU C C 177.362 0.000 1 90 528 10 LEU CA C 54.869 0.000 1 91 528 10 LEU CB C 42.182 0.003 1 92 528 10 LEU CG C 27.132 0.000 1 93 528 10 LEU CD1 C 23.514 0.000 2 94 528 10 LEU CD2 C 25.144 0.000 2 95 528 10 LEU N N 122.306 0.000 1 96 529 11 SER H H 8.358 0.000 1 97 529 11 SER HA H 4.382 0.000 1 98 529 11 SER HB2 H 3.800 0.000 1 99 529 11 SER HB3 H 3.800 0.000 1 100 529 11 SER C C 175.169 0.000 1 101 529 11 SER CA C 58.399 0.000 1 102 529 11 SER CB C 63.854 0.000 1 103 529 11 SER N N 116.400 0.000 1 104 530 12 GLY H H 8.506 0.000 1 105 530 12 GLY HA2 H 3.976 0.000 1 106 530 12 GLY HA3 H 3.976 0.000 1 107 530 12 GLY C C 174.107 0.000 1 108 530 12 GLY CA C 45.409 0.000 1 109 530 12 GLY N N 111.162 0.000 1 110 531 13 ASP H H 8.210 0.000 1 111 531 13 ASP HA H 4.599 0.000 1 112 531 13 ASP HB2 H 2.672 0.000 2 113 531 13 ASP HB3 H 2.570 0.000 2 114 531 13 ASP C C 176.630 0.000 1 115 531 13 ASP CA C 54.494 0.000 1 116 531 13 ASP CB C 41.296 0.003 1 117 531 13 ASP N N 120.367 0.000 1 118 532 14 GLU H H 8.481 0.000 1 119 532 14 GLU HA H 4.140 0.000 1 120 532 14 GLU HB2 H 1.908 0.000 2 121 532 14 GLU HB3 H 1.851 0.000 2 122 532 14 GLU HG2 H 2.184 0.000 1 123 532 14 GLU HG3 H 2.184 0.000 1 124 532 14 GLU C C 176.202 0.000 1 125 532 14 GLU CA C 57.069 0.014 1 126 532 14 GLU CB C 30.055 0.007 1 127 532 14 GLU CG C 36.377 0.000 1 128 532 14 GLU N N 120.562 0.000 1 129 533 15 ASP H H 8.200 0.000 1 130 533 15 ASP HA H 4.522 0.000 1 131 533 15 ASP HB2 H 2.498 0.000 2 132 533 15 ASP HB3 H 2.580 0.000 2 133 533 15 ASP C C 176.193 0.000 1 134 533 15 ASP CA C 54.191 0.006 1 135 533 15 ASP CB C 41.190 0.010 1 136 533 15 ASP N N 120.261 0.000 1 137 534 16 PHE H H 8.141 0.000 1 138 534 16 PHE HA H 4.525 0.000 1 139 534 16 PHE HB2 H 2.946 0.000 2 140 534 16 PHE HB3 H 3.152 0.000 2 141 534 16 PHE HD1 H 7.158 0.000 3 142 534 16 PHE HD2 H 7.158 0.000 3 143 534 16 PHE C C 176.170 0.000 1 144 534 16 PHE CA C 58.101 0.000 1 145 534 16 PHE CB C 39.337 0.006 1 146 534 16 PHE CD1 C 131.379 0.000 3 147 534 16 PHE CD2 C 131.379 0.000 3 148 534 16 PHE N N 120.629 0.000 1 149 535 17 SER H H 8.245 0.000 1 150 535 17 SER HA H 4.375 0.005 1 151 535 17 SER HB2 H 3.858 0.005 2 152 535 17 SER HB3 H 3.823 0.000 2 153 535 17 SER C C 174.834 0.000 1 154 535 17 SER CA C 59.125 0.023 1 155 535 17 SER CB C 63.785 0.004 1 156 535 17 SER N N 116.182 0.000 1 157 536 18 SER H H 8.238 0.000 1 158 536 18 SER HA H 4.468 0.006 1 159 536 18 SER HB2 H 3.873 0.000 2 160 536 18 SER HB3 H 3.870 0.003 2 161 536 18 SER C C 174.883 0.000 1 162 536 18 SER CA C 58.591 0.026 1 163 536 18 SER CB C 63.654 0.000 1 164 536 18 SER N N 117.392 0.000 1 165 537 19 ILE H H 7.943 0.000 1 166 537 19 ILE HA H 4.113 0.000 1 167 537 19 ILE HB H 1.865 0.000 1 168 537 19 ILE HG12 H 1.446 0.000 2 169 537 19 ILE HG13 H 1.163 0.000 2 170 537 19 ILE HG2 H 0.883 0.001 1 171 537 19 ILE HD1 H 0.816 0.001 1 172 537 19 ILE C C 176.239 0.000 1 173 537 19 ILE CA C 61.696 0.000 1 174 537 19 ILE CB C 38.490 0.000 1 175 537 19 ILE CG1 C 27.626 0.006 1 176 537 19 ILE CG2 C 17.807 0.000 1 177 537 19 ILE CD1 C 13.408 0.000 1 178 537 19 ILE N N 121.739 0.000 1 179 538 20 ALA H H 8.163 0.000 1 180 538 20 ALA HA H 4.267 0.003 1 181 538 20 ALA HB H 1.357 0.007 1 182 538 20 ALA C C 177.758 0.000 1 183 538 20 ALA CA C 52.933 0.000 1 184 538 20 ALA CB C 19.347 0.000 1 185 538 20 ALA N N 126.303 0.000 1 186 539 21 ASP H H 8.101 0.000 1 187 539 21 ASP HA H 4.522 0.005 1 188 539 21 ASP HB2 H 2.697 0.000 2 189 539 21 ASP HB3 H 2.599 0.002 2 190 539 21 ASP C C 176.705 0.000 1 191 539 21 ASP CA C 54.870 0.000 1 192 539 21 ASP CB C 41.184 0.004 1 193 539 21 ASP N N 118.615 0.000 1 194 540 22 MET H H 8.044 0.000 1 195 540 22 MET HA H 4.304 0.000 1 196 540 22 MET HB2 H 1.954 0.000 1 197 540 22 MET HB3 H 1.954 0.000 1 198 540 22 MET HG2 H 2.426 0.000 2 199 540 22 MET HG3 H 2.484 0.000 2 200 540 22 MET HE H 2.016 0.001 1 201 540 22 MET C C 176.024 0.000 1 202 540 22 MET CA C 56.032 0.000 1 203 540 22 MET CB C 33.033 0.000 1 204 540 22 MET CG C 32.115 0.001 1 205 540 22 MET CE C 17.167 0.025 1 206 540 22 MET N N 119.677 0.000 1 207 541 23 ASP H H 8.208 0.000 1 208 541 23 ASP HA H 4.533 0.000 1 209 541 23 ASP HB2 H 2.584 0.002 2 210 541 23 ASP HB3 H 2.656 0.001 2 211 541 23 ASP C C 176.677 0.000 1 212 541 23 ASP CA C 54.326 0.000 1 213 541 23 ASP CB C 41.093 0.001 1 214 541 23 ASP N N 120.848 0.000 1 215 542 24 PHE H H 8.239 0.000 1 216 542 24 PHE HA H 4.446 0.004 1 217 542 24 PHE HB2 H 3.026 0.010 2 218 542 24 PHE HB3 H 3.203 0.006 2 219 542 24 PHE HD1 H 7.193 0.000 3 220 542 24 PHE HD2 H 7.193 0.000 3 221 542 24 PHE HE1 H 7.277 0.014 3 222 542 24 PHE HE2 H 7.277 0.014 3 223 542 24 PHE C C 176.620 0.000 1 224 542 24 PHE CA C 58.856 0.000 1 225 542 24 PHE CB C 39.091 0.003 1 226 542 24 PHE CD1 C 131.360 0.000 3 227 542 24 PHE CD2 C 131.360 0.000 3 228 542 24 PHE N N 121.509 0.000 1 229 543 25 SER H H 8.261 0.000 1 230 543 25 SER HA H 4.229 0.000 1 231 543 25 SER HB2 H 3.901 0.000 2 232 543 25 SER HB3 H 3.859 0.000 2 233 543 25 SER C C 175.317 0.000 1 234 543 25 SER CA C 60.022 0.000 1 235 543 25 SER CB C 63.270 0.010 1 236 543 25 SER N N 116.108 0.000 1 237 544 26 ALA H H 8.082 0.000 1 238 544 26 ALA HA H 4.263 0.000 1 239 544 26 ALA HB H 1.411 0.000 1 240 544 26 ALA C C 178.469 0.000 1 241 544 26 ALA CA C 53.246 0.000 1 242 544 26 ALA CB C 18.882 0.000 1 243 544 26 ALA N N 125.073 0.000 1 244 545 27 LEU H H 7.857 0.001 1 245 545 27 LEU HA H 4.243 0.000 1 246 545 27 LEU HB2 H 1.662 0.000 2 247 545 27 LEU HB3 H 1.569 0.000 2 248 545 27 LEU HG H 1.635 0.006 1 249 545 27 LEU HD1 H 0.875 0.007 2 250 545 27 LEU HD2 H 0.856 0.006 2 251 545 27 LEU C C 177.944 0.000 1 252 545 27 LEU CA C 55.808 0.000 1 253 545 27 LEU CB C 42.197 0.006 1 254 545 27 LEU CG C 27.117 0.000 1 255 545 27 LEU CD1 C 25.098 0.000 2 256 545 27 LEU CD2 C 23.686 0.000 2 257 545 27 LEU N N 119.451 0.014 1 258 546 28 LEU H H 7.897 0.000 1 259 546 28 LEU HA H 4.267 0.000 1 260 546 28 LEU HB2 H 1.662 0.000 2 261 546 28 LEU HB3 H 1.570 0.000 2 262 546 28 LEU HG H 1.628 0.000 1 263 546 28 LEU HD1 H 0.878 0.007 2 264 546 28 LEU HD2 H 0.846 0.005 2 265 546 28 LEU C C 177.728 0.000 1 266 546 28 LEU CA C 55.561 0.000 1 267 546 28 LEU CB C 42.222 0.002 1 268 546 28 LEU CG C 27.110 0.000 1 269 546 28 LEU CD1 C 25.124 0.000 2 270 546 28 LEU CD2 C 23.711 0.000 2 271 546 28 LEU N N 120.507 0.000 1 272 547 29 SER H H 8.002 0.000 1 273 547 29 SER HA H 4.408 0.000 1 274 547 29 SER HB2 H 3.872 0.000 1 275 547 29 SER HB3 H 3.872 0.000 1 276 547 29 SER C C 174.587 0.000 1 277 547 29 SER CA C 58.521 0.000 1 278 547 29 SER CB C 63.417 0.000 1 279 547 29 SER N N 114.914 0.001 1 280 548 30 GLN H H 8.172 0.000 1 281 548 30 GLN HA H 4.384 0.000 1 282 548 30 GLN HB2 H 2.012 0.000 2 283 548 30 GLN HB3 H 2.144 0.000 2 284 548 30 GLN HG2 H 2.361 0.000 1 285 548 30 GLN HG3 H 2.361 0.000 1 286 548 30 GLN HE21 H 6.826 0.000 1 287 548 30 GLN HE22 H 7.481 0.000 1 288 548 30 GLN C C 175.946 0.000 1 289 548 30 GLN CA C 55.833 0.000 1 290 548 30 GLN CB C 29.471 0.001 1 291 548 30 GLN CG C 33.861 0.000 1 292 548 30 GLN CD C 180.476 0.000 1 293 548 30 GLN N N 121.506 0.000 1 294 548 30 GLN NE2 N 112.147 0.000 1 295 549 31 ILE H H 8.063 0.000 1 296 549 31 ILE HA H 4.244 0.000 1 297 549 31 ILE HB H 1.900 0.000 1 298 549 31 ILE HG12 H 1.200 0.000 2 299 549 31 ILE HG13 H 1.474 0.000 2 300 549 31 ILE HG2 H 0.923 0.000 1 301 549 31 ILE HD1 H 0.850 0.000 1 302 549 31 ILE C C 176.206 0.000 1 303 549 31 ILE CA C 61.117 0.000 1 304 549 31 ILE CB C 38.847 0.000 1 305 549 31 ILE CG1 C 27.283 0.001 1 306 549 31 ILE CG2 C 17.648 0.000 1 307 549 31 ILE CD1 C 13.176 0.000 1 308 549 31 ILE N N 121.116 0.000 1 309 550 32 SER H H 8.321 0.000 1 310 550 32 SER HA H 4.549 0.000 1 311 550 32 SER HB2 H 3.891 0.000 2 312 550 32 SER HB3 H 3.878 0.000 2 313 550 32 SER C C 173.678 0.000 1 314 550 32 SER CA C 58.070 0.000 1 315 550 32 SER CB C 63.962 0.000 1 316 550 32 SER N N 120.140 0.000 1 317 551 33 SER H H 8.001 0.000 1 318 551 33 SER HA H 4.285 0.000 1 319 551 33 SER HB2 H 3.848 0.000 1 320 551 33 SER HB3 H 3.848 0.000 1 321 551 33 SER CA C 59.922 0.000 1 322 551 33 SER CB C 64.739 0.000 1 323 551 33 SER N N 123.538 0.000 1 stop_ save_