data_26041 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structures of BRD4 ET domain in complex with NSD3_1 peptide ; _BMRB_accession_number 26041 _BMRB_flat_file_name bmr26041.str _Entry_type original _Submission_date 2016-04-18 _Accession_date 2016-05-10 _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 Zeng Lei . . 2 ZHOU MING-MING . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 565 "13C chemical shifts" 329 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-12 update BMRB 'update entry citation' 2016-06-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26042 'Solution NMR structures of BRD4 ET domain with LANA peptide' 26043 'Solution NMR structures of BRD4 ET domain in complex with NSD3_3 peptide' stop_ _Original_release_date 2016-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Mechanism of Transcriptional Regulator NSD3 Recognition by the ET Domain of BRD4 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27291650 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Qiang . . 2 Zeng Lei . . 3 Shen Chen . . 4 Ju Ying . . 5 Konuma Tsuyoshi . . 6 Zhao Chengcheng . . 7 Vakoc Christopher R. . 8 ZHOU MING-MING . . stop_ _Journal_abbreviation Structure _Journal_volume 24 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1201 _Page_last 1208 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BRD4 ET with NSD3_1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 9745.218 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; SEEEDKCKPMSYEEKRQLSL DINKLPGEKLGRVVHIIQSR EPSLKNSNPDEIEIDFETLK PSTLRELERYVTSCLRKKRK PQA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 GLU 3 3 GLU 4 4 GLU 5 5 ASP 6 6 LYS 7 7 CYS 8 8 LYS 9 9 PRO 10 10 MET 11 11 SER 12 12 TYR 13 13 GLU 14 14 GLU 15 15 LYS 16 16 ARG 17 17 GLN 18 18 LEU 19 19 SER 20 20 LEU 21 21 ASP 22 22 ILE 23 23 ASN 24 24 LYS 25 25 LEU 26 26 PRO 27 27 GLY 28 28 GLU 29 29 LYS 30 30 LEU 31 31 GLY 32 32 ARG 33 33 VAL 34 34 VAL 35 35 HIS 36 36 ILE 37 37 ILE 38 38 GLN 39 39 SER 40 40 ARG 41 41 GLU 42 42 PRO 43 43 SER 44 44 LEU 45 45 LYS 46 46 ASN 47 47 SER 48 48 ASN 49 49 PRO 50 50 ASP 51 51 GLU 52 52 ILE 53 53 GLU 54 54 ILE 55 55 ASP 56 56 PHE 57 57 GLU 58 58 THR 59 59 LEU 60 60 LYS 61 61 PRO 62 62 SER 63 63 THR 64 64 LEU 65 65 ARG 66 66 GLU 67 67 LEU 68 68 GLU 69 69 ARG 70 70 TYR 71 71 VAL 72 72 THR 73 73 SER 74 74 CYS 75 75 LEU 76 76 ARG 77 77 LYS 78 78 LYS 79 79 ARG 80 80 LYS 81 81 PRO 82 82 GLN 83 83 ALA 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 1431.754 _Mol_thiol_state 'all free' _Details . _Residue_count 12 _Mol_residue_sequence ; EIKLKITKTIQN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 201 GLU 2 202 ILE 3 203 LYS 4 204 LEU 5 205 LYS 6 206 ILE 7 207 THR 8 208 LYS 9 209 THR 10 210 ILE 11 211 GLN 12 212 ASN 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . pET32A $entity_2 'chemical synthesis' . . . . . 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 $entity_1 . mM 'natural abundance' $entity_2 . mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 2 mM '[U-100% 2H]' D2O 100 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM 'natural abundance' $entity_2 . mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 2 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift calculation' processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.04 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_2 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_filtered_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D filtered 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_filtered_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D filtered 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.77 na indirect . . . 0.251449530 water H 1 protons ppm 4.77 internal direct . . . 1 water N 15 protons ppm 4.77 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' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_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 SER HA H 4.4700 0.04 1 2 1 1 SER HB2 H 3.8900 0.04 2 3 1 1 SER HB3 H 3.9600 0.04 2 4 1 1 SER CA C 58.9000 0.4 1 5 1 1 SER CB C 63.8600 0.4 1 6 2 2 GLU H H 8.5130 0.04 1 7 2 2 GLU HA H 4.2890 0.04 1 8 2 2 GLU HB2 H 1.9600 0.04 2 9 2 2 GLU HB3 H 2.0400 0.04 2 10 2 2 GLU HG3 H 2.2800 0.04 2 11 2 2 GLU CA C 57.7600 0.4 1 12 2 2 GLU CB C 30.0000 0.4 1 13 2 2 GLU CG C 36.4300 0.4 1 14 2 2 GLU N N 122.3890 0.4 1 15 3 3 GLU H H 8.2600 0.04 1 16 3 3 GLU HA H 4.2570 0.04 1 17 3 3 GLU HB2 H 1.9760 0.04 2 18 3 3 GLU HB3 H 2.0600 0.04 2 19 3 3 GLU HG3 H 2.2700 0.04 2 20 3 3 GLU CA C 57.5000 0.4 1 21 3 3 GLU CB C 30.1600 0.4 1 22 3 3 GLU CG C 36.4300 0.4 1 23 3 3 GLU N N 120.4330 0.4 1 24 4 4 GLU H H 8.2810 0.04 1 25 4 4 GLU HA H 4.2000 0.04 1 26 4 4 GLU HB2 H 1.9800 0.04 2 27 4 4 GLU HB3 H 2.0600 0.04 2 28 4 4 GLU HG3 H 2.2620 0.04 2 29 4 4 GLU CA C 57.1700 0.4 1 30 4 4 GLU CB C 30.3000 0.4 1 31 4 4 GLU CG C 36.4400 0.4 1 32 4 4 GLU N N 121.3430 0.4 1 33 5 5 ASP H H 8.3420 0.04 1 34 5 5 ASP HA H 4.5300 0.04 1 35 5 5 ASP HB2 H 2.6770 0.04 2 36 5 5 ASP HB3 H 2.7400 0.04 2 37 5 5 ASP CA C 55.4300 0.4 1 38 5 5 ASP CB C 41.1000 0.4 1 39 5 5 ASP N N 120.5780 0.4 1 40 6 6 LYS H H 8.0230 0.04 1 41 6 6 LYS HA H 4.2670 0.04 1 42 6 6 LYS HB2 H 1.8100 0.04 2 43 6 6 LYS HB3 H 1.9400 0.04 2 44 6 6 LYS HG2 H 1.4300 0.04 2 45 6 6 LYS HG3 H 1.5200 0.04 2 46 6 6 LYS HD3 H 1.6870 0.04 2 47 6 6 LYS CA C 56.9600 0.4 1 48 6 6 LYS CB C 32.8000 0.4 1 49 6 6 LYS CG C 25.1750 0.4 1 50 6 6 LYS CD C 29.2000 0.4 1 51 6 6 LYS N N 120.5720 0.4 1 52 7 7 CYS H H 8.0510 0.04 1 53 7 7 CYS HA H 4.3830 0.04 1 54 7 7 CYS HB2 H 2.8000 0.04 2 55 7 7 CYS HB3 H 2.8400 0.04 2 56 7 7 CYS CA C 58.4040 0.4 1 57 7 7 CYS CB C 28.1300 0.4 1 58 7 7 CYS N N 118.2830 0.4 1 59 8 8 LYS H H 8.3420 0.04 1 60 8 8 LYS HA H 4.5620 0.04 1 61 8 8 LYS HB3 H 1.7900 0.04 2 62 8 8 LYS HG3 H 1.5390 0.04 2 63 8 8 LYS HD3 H 1.6890 0.04 2 64 8 8 LYS HE3 H 3.0090 0.04 2 65 8 8 LYS CA C 54.4000 0.4 1 66 8 8 LYS CB C 32.8700 0.4 1 67 8 8 LYS CG C 24.7020 0.4 1 68 8 8 LYS CD C 29.2000 0.4 1 69 8 8 LYS CE C 41.8800 0.4 1 70 8 8 LYS N N 125.8050 0.4 1 71 9 9 PRO HA H 4.3180 0.04 1 72 9 9 PRO HB2 H 1.8450 0.04 2 73 9 9 PRO HB3 H 2.3650 0.04 2 74 9 9 PRO HG2 H 1.9820 0.04 2 75 9 9 PRO HG3 H 2.0800 0.04 2 76 9 9 PRO HD2 H 3.6520 0.04 2 77 9 9 PRO HD3 H 4.0260 0.04 2 78 9 9 PRO CA C 63.4500 0.4 1 79 9 9 PRO CB C 32.6000 0.4 1 80 9 9 PRO CG C 27.6200 0.4 1 81 9 9 PRO CD C 51.3020 0.4 1 82 10 10 MET H H 8.5920 0.04 1 83 10 10 MET HA H 4.5830 0.04 1 84 10 10 MET HB2 H 2.2500 0.04 2 85 10 10 MET HB3 H 2.6300 0.04 2 86 10 10 MET HG2 H 1.7070 0.04 2 87 10 10 MET HG3 H 2.1050 0.04 2 88 10 10 MET HE H 1.8140 0.04 1 89 10 10 MET CA C 56.5800 0.4 1 90 10 10 MET CB C 34.7800 0.4 1 91 10 10 MET CG C 35.9140 0.4 1 92 10 10 MET CE C 19.1060 0.4 1 93 10 10 MET N N 122.1730 0.4 1 94 11 11 SER H H 9.1610 0.04 1 95 11 11 SER HA H 4.5240 0.04 1 96 11 11 SER HB2 H 4.0810 0.04 2 97 11 11 SER HB3 H 4.4800 0.04 2 98 11 11 SER CA C 57.0600 0.4 1 99 11 11 SER CB C 65.8960 0.4 1 100 11 11 SER N N 119.6710 0.4 1 101 12 12 TYR H H 9.1080 0.04 1 102 12 12 TYR HA H 4.0800 0.04 1 103 12 12 TYR HB2 H 2.9300 0.04 2 104 12 12 TYR HB3 H 3.2970 0.04 2 105 12 12 TYR HD1 H 7.1200 0.04 3 106 12 12 TYR HD2 H 7.1200 0.04 3 107 12 12 TYR HE1 H 6.8000 0.04 3 108 12 12 TYR HE2 H 6.8000 0.04 3 109 12 12 TYR CA C 62.8300 0.4 1 110 12 12 TYR CB C 38.2160 0.4 1 111 12 12 TYR CD1 C 133.5780 0.4 3 112 12 12 TYR CD2 C 133.5000 0.4 3 113 12 12 TYR CE1 C 118.3130 0.4 3 114 12 12 TYR CE2 C 118.3000 0.4 3 115 12 12 TYR N N 121.9020 0.4 1 116 13 13 GLU H H 8.9020 0.04 1 117 13 13 GLU HA H 3.8300 0.04 1 118 13 13 GLU HB2 H 1.9800 0.04 2 119 13 13 GLU HB3 H 2.1100 0.04 2 120 13 13 GLU HG2 H 2.3320 0.04 2 121 13 13 GLU HG3 H 2.5360 0.04 2 122 13 13 GLU CA C 60.3200 0.4 1 123 13 13 GLU CB C 29.0600 0.4 1 124 13 13 GLU CG C 36.7800 0.4 1 125 13 13 GLU N N 118.6700 0.4 1 126 14 14 GLU H H 7.8300 0.04 1 127 14 14 GLU HA H 3.9680 0.04 1 128 14 14 GLU HB2 H 1.9920 0.04 2 129 14 14 GLU HB3 H 2.2650 0.04 2 130 14 14 GLU HG2 H 2.2200 0.04 2 131 14 14 GLU HG3 H 2.4400 0.04 2 132 14 14 GLU CA C 59.6130 0.4 1 133 14 14 GLU CB C 30.6000 0.4 1 134 14 14 GLU CG C 38.2270 0.4 1 135 14 14 GLU N N 120.4340 0.4 1 136 15 15 LYS H H 8.1890 0.04 1 137 15 15 LYS HA H 3.8250 0.04 1 138 15 15 LYS HB2 H 1.5860 0.04 2 139 15 15 LYS HB3 H 1.8810 0.04 2 140 15 15 LYS HG2 H 1.2690 0.04 2 141 15 15 LYS HG3 H 1.5300 0.04 2 142 15 15 LYS HD2 H 1.5300 0.04 2 143 15 15 LYS HD3 H 1.6850 0.04 2 144 15 15 LYS HE2 H 2.7670 0.04 2 145 15 15 LYS HE3 H 2.8100 0.04 2 146 15 15 LYS CA C 60.4200 0.4 1 147 15 15 LYS CB C 33.3900 0.4 1 148 15 15 LYS CG C 27.8600 0.4 1 149 15 15 LYS CD C 29.8480 0.4 1 150 15 15 LYS CE C 41.8730 0.4 1 151 15 15 LYS N N 121.2150 0.4 1 152 16 16 ARG H H 8.2450 0.04 1 153 16 16 ARG HA H 3.7000 0.04 1 154 16 16 ARG HB2 H 1.3710 0.04 2 155 16 16 ARG HB3 H 1.7300 0.04 2 156 16 16 ARG HG2 H 1.3300 0.04 2 157 16 16 ARG HG3 H 1.4870 0.04 2 158 16 16 ARG HD2 H 3.0200 0.04 2 159 16 16 ARG HD3 H 3.1620 0.04 2 160 16 16 ARG CA C 59.1400 0.4 1 161 16 16 ARG CB C 29.7600 0.4 1 162 16 16 ARG CG C 26.9180 0.4 1 163 16 16 ARG CD C 43.2530 0.4 1 164 16 16 ARG N N 120.3420 0.4 1 165 17 17 GLN H H 8.0800 0.04 1 166 17 17 GLN HA H 3.7800 0.04 1 167 17 17 GLN HB2 H 2.0460 0.04 2 168 17 17 GLN HB3 H 2.1520 0.04 2 169 17 17 GLN HG3 H 2.3720 0.04 2 170 17 17 GLN HE21 H 7.9100 0.04 2 171 17 17 GLN HE22 H 6.8060 0.04 2 172 17 17 GLN CA C 58.6830 0.4 1 173 17 17 GLN CB C 28.5900 0.4 1 174 17 17 GLN CG C 33.5470 0.4 1 175 17 17 GLN N N 119.2760 0.4 1 176 17 17 GLN NE2 N 116.6850 0.4 1 177 18 18 LEU H H 7.8920 0.04 1 178 18 18 LEU HA H 4.3000 0.04 1 179 18 18 LEU HB2 H 1.4800 0.04 2 180 18 18 LEU HB3 H 1.8800 0.04 2 181 18 18 LEU HG H 1.5400 0.04 1 182 18 18 LEU HD1 H 0.7700 0.04 2 183 18 18 LEU HD2 H 0.9400 0.04 2 184 18 18 LEU CA C 58.0870 0.4 1 185 18 18 LEU CB C 41.3580 0.4 1 186 18 18 LEU CG C 27.0000 0.4 1 187 18 18 LEU CD1 C 27.1550 0.4 1 188 18 18 LEU CD2 C 23.3670 0.4 1 189 18 18 LEU N N 119.9420 0.4 1 190 19 19 SER H H 7.8270 0.04 1 191 19 19 SER HA H 3.8740 0.04 1 192 19 19 SER HB3 H 3.6400 0.04 2 193 19 19 SER CA C 61.7200 0.4 1 194 19 19 SER CB C 62.9330 0.4 1 195 19 19 SER N N 112.8240 0.4 1 196 20 20 LEU H H 7.6690 0.04 1 197 20 20 LEU HA H 4.0480 0.04 1 198 20 20 LEU HB2 H 1.4240 0.04 2 199 20 20 LEU HB3 H 1.9200 0.04 2 200 20 20 LEU HG H 1.7360 0.04 1 201 20 20 LEU HD1 H 0.8160 0.04 2 202 20 20 LEU HD2 H 0.8300 0.04 2 203 20 20 LEU CA C 58.0480 0.4 1 204 20 20 LEU CB C 41.8590 0.4 1 205 20 20 LEU CG C 26.6820 0.4 1 206 20 20 LEU CD1 C 25.2610 0.4 1 207 20 20 LEU CD2 C 23.1610 0.4 1 208 20 20 LEU N N 121.6240 0.4 1 209 21 21 ASP H H 8.5650 0.04 1 210 21 21 ASP HA H 4.3030 0.04 1 211 21 21 ASP HB2 H 2.3800 0.04 2 212 21 21 ASP HB3 H 2.8020 0.04 2 213 21 21 ASP CA C 57.9120 0.4 1 214 21 21 ASP CB C 40.4000 0.4 1 215 21 21 ASP N N 121.6200 0.4 1 216 22 22 ILE H H 8.6350 0.04 1 217 22 22 ILE HA H 3.6500 0.04 1 218 22 22 ILE HB H 2.0280 0.04 1 219 22 22 ILE HG12 H 1.0920 0.04 1 220 22 22 ILE HG13 H 2.0200 0.04 1 221 22 22 ILE HG2 H 0.9200 0.04 1 222 22 22 ILE HD1 H 0.9950 0.04 1 223 22 22 ILE CA C 65.6150 0.4 1 224 22 22 ILE CB C 37.8080 0.4 1 225 22 22 ILE CG1 C 31.6500 0.4 1 226 22 22 ILE CG2 C 17.3930 0.4 1 227 22 22 ILE CD1 C 14.2900 0.4 1 228 22 22 ILE N N 120.3630 0.4 1 229 23 23 ASN H H 7.3710 0.04 1 230 23 23 ASN HA H 4.6400 0.04 1 231 23 23 ASN HB3 H 2.9100 0.04 2 232 23 23 ASN HD21 H 7.5780 0.04 2 233 23 23 ASN HD22 H 6.8500 0.04 2 234 23 23 ASN CA C 55.0570 0.4 1 235 23 23 ASN CB C 38.9000 0.4 1 236 23 23 ASN N N 115.7680 0.4 1 237 23 23 ASN ND2 N 111.8710 0.4 1 238 24 24 LYS H H 7.5880 0.04 1 239 24 24 LYS HA H 4.3380 0.04 1 240 24 24 LYS HB2 H 1.9900 0.04 2 241 24 24 LYS HB3 H 2.0580 0.04 2 242 24 24 LYS HG2 H 1.4700 0.04 2 243 24 24 LYS HG3 H 1.7210 0.04 2 244 24 24 LYS HD2 H 1.6750 0.04 2 245 24 24 LYS HD3 H 1.7540 0.04 2 246 24 24 LYS HE2 H 2.9030 0.04 2 247 24 24 LYS HE3 H 2.9740 0.04 2 248 24 24 LYS CA C 56.5190 0.4 1 249 24 24 LYS CB C 33.7230 0.4 1 250 24 24 LYS CG C 25.2690 0.4 1 251 24 24 LYS CD C 29.7000 0.4 1 252 24 24 LYS CE C 42.0690 0.4 1 253 24 24 LYS N N 117.8560 0.4 1 254 25 25 LEU H H 7.4790 0.04 1 255 25 25 LEU HA H 4.3340 0.04 1 256 25 25 LEU HB2 H 1.3730 0.04 2 257 25 25 LEU HB3 H 2.0200 0.04 2 258 25 25 LEU HG H 2.1700 0.04 1 259 25 25 LEU HD1 H 1.0200 0.04 2 260 25 25 LEU HD2 H 0.8440 0.04 2 261 25 25 LEU CA C 53.6440 0.4 1 262 25 25 LEU CB C 41.5920 0.4 1 263 25 25 LEU CG C 26.2300 0.4 1 264 25 25 LEU CD1 C 26.8670 0.4 1 265 25 25 LEU CD2 C 23.6360 0.4 1 266 25 25 LEU N N 120.9300 0.4 1 267 26 26 PRO HA H 4.6300 0.04 1 268 26 26 PRO HB2 H 2.0500 0.04 2 269 26 26 PRO HB3 H 2.5100 0.04 2 270 26 26 PRO HG2 H 2.0490 0.04 2 271 26 26 PRO HG3 H 2.1900 0.04 2 272 26 26 PRO HD2 H 3.4100 0.04 2 273 26 26 PRO HD3 H 3.9500 0.04 2 274 26 26 PRO CA C 62.4000 0.4 1 275 26 26 PRO CB C 32.8300 0.4 1 276 26 26 PRO CG C 28.0380 0.4 1 277 26 26 PRO CD C 50.5560 0.4 1 278 27 27 GLY H H 8.9830 0.04 1 279 27 27 GLY HA2 H 3.7530 0.04 2 280 27 27 GLY HA3 H 4.1000 0.04 2 281 27 27 GLY CA C 48.0900 0.4 1 282 27 27 GLY N N 110.4510 0.4 1 283 28 28 GLU H H 9.4730 0.04 1 284 28 28 GLU HA H 4.3260 0.04 1 285 28 28 GLU HB2 H 2.1100 0.04 2 286 28 28 GLU HB3 H 2.1700 0.04 2 287 28 28 GLU HG2 H 2.2800 0.04 2 288 28 28 GLU HG3 H 2.3570 0.04 2 289 28 28 GLU CA C 59.2000 0.4 1 290 28 28 GLU CB C 28.9500 0.4 1 291 28 28 GLU CG C 36.3060 0.4 1 292 28 28 GLU N N 119.8250 0.4 1 293 29 29 LYS H H 7.8240 0.04 1 294 29 29 LYS HA H 4.6450 0.04 1 295 29 29 LYS HB2 H 1.9800 0.04 2 296 29 29 LYS HB3 H 2.4210 0.04 2 297 29 29 LYS HG2 H 1.5200 0.04 2 298 29 29 LYS HG3 H 1.5900 0.04 2 299 29 29 LYS HD2 H 1.7600 0.04 2 300 29 29 LYS HD3 H 1.8200 0.04 2 301 29 29 LYS HE2 H 2.9850 0.04 2 302 29 29 LYS HE3 H 3.0810 0.04 2 303 29 29 LYS CA C 56.0000 0.4 1 304 29 29 LYS CB C 33.0700 0.4 1 305 29 29 LYS CG C 25.7350 0.4 1 306 29 29 LYS CD C 28.2500 0.4 1 307 29 29 LYS CE C 42.5400 0.4 1 308 29 29 LYS N N 117.0200 0.4 1 309 30 30 LEU H H 7.9270 0.04 1 310 30 30 LEU HA H 4.1700 0.04 1 311 30 30 LEU HB2 H 1.6230 0.04 2 312 30 30 LEU HB3 H 1.9070 0.04 2 313 30 30 LEU HG H 1.7400 0.04 1 314 30 30 LEU HD1 H 0.9740 0.04 2 315 30 30 LEU HD2 H 0.9710 0.04 2 316 30 30 LEU CA C 57.9700 0.4 1 317 30 30 LEU CB C 42.0700 0.4 1 318 30 30 LEU CG C 27.2540 0.4 1 319 30 30 LEU CD1 C 24.9000 0.4 1 320 30 30 LEU CD2 C 24.0660 0.4 1 321 30 30 LEU N N 121.9040 0.4 1 322 31 31 GLY H H 8.3000 0.04 1 323 31 31 GLY HA2 H 3.7500 0.04 2 324 31 31 GLY HA3 H 3.9270 0.04 2 325 31 31 GLY CA C 47.4200 0.4 1 326 31 31 GLY N N 106.7200 0.4 1 327 32 32 ARG H H 7.5490 0.04 1 328 32 32 ARG HA H 4.1000 0.04 1 329 32 32 ARG HB2 H 1.6250 0.04 2 330 32 32 ARG HB3 H 1.8350 0.04 2 331 32 32 ARG HG2 H 1.2920 0.04 2 332 32 32 ARG HG3 H 1.3830 0.04 2 333 32 32 ARG HD2 H 3.0100 0.04 2 334 32 32 ARG HD3 H 3.0990 0.04 2 335 32 32 ARG CA C 57.6500 0.4 1 336 32 32 ARG CB C 29.2800 0.4 1 337 32 32 ARG CG C 26.6800 0.4 1 338 32 32 ARG CD C 42.5430 0.4 1 339 32 32 ARG N N 120.7830 0.4 1 340 33 33 VAL H H 7.4320 0.04 1 341 33 33 VAL HA H 3.3670 0.04 1 342 33 33 VAL HB H 2.6800 0.04 1 343 33 33 VAL HG1 H 1.1420 0.04 2 344 33 33 VAL HG2 H 0.9410 0.04 2 345 33 33 VAL CA C 67.0500 0.4 1 346 33 33 VAL CB C 31.2300 0.4 1 347 33 33 VAL CG1 C 23.5570 0.4 1 348 33 33 VAL CG2 C 21.1010 0.4 1 349 33 33 VAL N N 119.6430 0.4 1 350 34 34 VAL H H 7.5710 0.04 1 351 34 34 VAL HA H 3.3350 0.04 1 352 34 34 VAL HB H 2.1500 0.04 1 353 34 34 VAL HG1 H 0.9800 0.04 2 354 34 34 VAL HG2 H 0.8900 0.04 2 355 34 34 VAL CA C 66.8000 0.4 1 356 34 34 VAL CB C 31.5900 0.4 1 357 34 34 VAL CG1 C 22.9400 0.4 1 358 34 34 VAL CG2 C 21.5710 0.4 1 359 34 34 VAL N N 117.1820 0.4 1 360 35 35 HIS H H 7.7680 0.04 1 361 35 35 HIS HA H 4.3200 0.04 1 362 35 35 HIS HB2 H 3.1700 0.04 2 363 35 35 HIS HB3 H 3.1700 0.04 2 364 35 35 HIS HD2 H 6.8680 0.04 1 365 35 35 HIS HE1 H 7.8100 0.04 1 366 35 35 HIS CA C 60.1100 0.4 1 367 35 35 HIS CB C 30.3200 0.4 1 368 35 35 HIS CD2 C 119.7900 0.4 1 369 35 35 HIS CE1 C 138.1600 0.4 1 370 35 35 HIS N N 118.9610 0.4 1 371 36 36 ILE H H 8.4300 0.04 1 372 36 36 ILE HA H 3.4400 0.04 1 373 36 36 ILE HB H 1.8870 0.04 1 374 36 36 ILE HG12 H 0.9600 0.04 1 375 36 36 ILE HG13 H 1.7410 0.04 1 376 36 36 ILE HG2 H 0.7300 0.04 1 377 36 36 ILE HD1 H 0.5200 0.04 1 378 36 36 ILE CA C 66.1600 0.4 1 379 36 36 ILE CB C 38.2900 0.4 1 380 36 36 ILE CG1 C 29.5300 0.4 1 381 36 36 ILE CG2 C 17.1060 0.4 1 382 36 36 ILE CD1 C 14.0700 0.4 1 383 36 36 ILE N N 121.9270 0.4 1 384 37 37 ILE H H 7.6540 0.04 1 385 37 37 ILE HA H 3.4000 0.04 1 386 37 37 ILE HB H 1.8610 0.04 1 387 37 37 ILE HG12 H 0.8400 0.04 1 388 37 37 ILE HG13 H 1.8760 0.04 1 389 37 37 ILE HG2 H 0.8200 0.04 1 390 37 37 ILE HD1 H 0.7600 0.04 1 391 37 37 ILE CA C 66.6300 0.4 1 392 37 37 ILE CB C 38.3000 0.4 1 393 37 37 ILE CG1 C 29.9900 0.4 1 394 37 37 ILE CG2 C 18.0600 0.4 1 395 37 37 ILE CD1 C 14.5200 0.4 1 396 37 37 ILE N N 117.7730 0.4 1 397 38 38 GLN H H 8.7100 0.04 1 398 38 38 GLN HA H 3.7980 0.04 1 399 38 38 GLN HB2 H 1.9400 0.04 2 400 38 38 GLN HB3 H 2.0800 0.04 2 401 38 38 GLN HG2 H 2.1500 0.04 2 402 38 38 GLN HG3 H 2.4980 0.04 2 403 38 38 GLN HE21 H 7.2600 0.04 2 404 38 38 GLN HE22 H 6.5860 0.04 2 405 38 38 GLN CA C 59.8500 0.4 1 406 38 38 GLN CB C 29.2000 0.4 1 407 38 38 GLN CG C 35.3760 0.4 1 408 38 38 GLN N N 116.1720 0.4 1 409 38 38 GLN NE2 N 111.1710 0.4 1 410 39 39 SER H H 7.9570 0.04 1 411 39 39 SER HA H 4.1390 0.04 1 412 39 39 SER HB2 H 3.6750 0.04 2 413 39 39 SER HB3 H 3.8240 0.04 1 414 39 39 SER CA C 60.6960 0.4 1 415 39 39 SER CB C 63.5350 0.4 1 416 39 39 SER N N 111.2750 0.4 1 417 40 40 ARG H H 7.4210 0.04 1 418 40 40 ARG HA H 4.3820 0.04 1 419 40 40 ARG HB2 H 1.8430 0.04 2 420 40 40 ARG HB3 H 2.0490 0.04 2 421 40 40 ARG HG2 H 1.6840 0.04 2 422 40 40 ARG HG3 H 1.7820 0.04 2 423 40 40 ARG HD3 H 3.0950 0.04 2 424 40 40 ARG CA C 56.2250 0.4 1 425 40 40 ARG CB C 33.1600 0.4 1 426 40 40 ARG CG C 27.8040 0.4 1 427 40 40 ARG CD C 42.3930 0.4 1 428 40 40 ARG N N 118.8080 0.4 1 429 41 41 GLU H H 7.7790 0.04 1 430 41 41 GLU HA H 4.8750 0.04 1 431 41 41 GLU HB2 H 1.9360 0.04 2 432 41 41 GLU HB3 H 2.0410 0.04 2 433 41 41 GLU HG2 H 2.2000 0.04 2 434 41 41 GLU HG3 H 2.2490 0.04 2 435 41 41 GLU CA C 53.2500 0.4 1 436 41 41 GLU CB C 29.0700 0.4 1 437 41 41 GLU CG C 35.6780 0.4 1 438 41 41 GLU N N 118.5300 0.4 1 439 42 42 PRO HA H 4.3700 0.04 1 440 42 42 PRO HB2 H 1.9910 0.04 2 441 42 42 PRO HB3 H 2.3610 0.04 2 442 42 42 PRO HG2 H 2.0000 0.04 2 443 42 42 PRO HG3 H 2.0750 0.04 2 444 42 42 PRO HD2 H 3.6650 0.04 2 445 42 42 PRO HD3 H 3.8200 0.04 2 446 42 42 PRO CA C 64.7300 0.4 1 447 42 42 PRO CB C 32.3030 0.4 1 448 42 42 PRO CG C 27.7770 0.4 1 449 42 42 PRO CD C 50.8800 0.4 1 450 43 43 SER H H 8.3460 0.04 1 451 43 43 SER HA H 4.3480 0.04 1 452 43 43 SER HB2 H 3.9100 0.04 2 453 43 43 SER HB3 H 3.9610 0.04 2 454 43 43 SER CA C 60.0350 0.4 1 455 43 43 SER CB C 63.2400 0.4 1 456 43 43 SER N N 112.8000 0.4 1 457 44 44 LEU H H 7.9480 0.04 1 458 44 44 LEU HA H 4.5100 0.04 1 459 44 44 LEU HB2 H 1.6200 0.04 2 460 44 44 LEU HB3 H 1.6760 0.04 2 461 44 44 LEU HG H 1.6360 0.04 1 462 44 44 LEU HD1 H 0.8360 0.04 2 463 44 44 LEU HD2 H 0.8420 0.04 2 464 44 44 LEU CA C 54.5600 0.4 1 465 44 44 LEU CB C 42.3600 0.4 1 466 44 44 LEU CG C 26.9180 0.4 1 467 44 44 LEU CD1 C 25.9710 0.4 1 468 44 44 LEU CD2 C 23.1310 0.4 1 469 44 44 LEU N N 122.4780 0.4 1 470 45 45 LYS H H 7.7830 0.04 1 471 45 45 LYS HA H 4.1100 0.04 1 472 45 45 LYS HB2 H 1.7950 0.04 2 473 45 45 LYS HB3 H 1.9070 0.04 2 474 45 45 LYS HG3 H 1.4230 0.04 2 475 45 45 LYS HD3 H 1.6600 0.04 2 476 45 45 LYS HE3 H 2.9700 0.04 2 477 45 45 LYS CA C 58.5000 0.4 1 478 45 45 LYS CB C 33.1700 0.4 1 479 45 45 LYS CG C 24.7800 0.4 1 480 45 45 LYS CD C 28.9600 0.4 1 481 45 45 LYS CE C 42.3000 0.4 1 482 45 45 LYS N N 122.1550 0.4 1 483 46 46 ASN H H 8.3700 0.04 1 484 46 46 ASN HA H 4.8710 0.04 1 485 46 46 ASN HB2 H 2.7350 0.04 2 486 46 46 ASN HB3 H 2.9150 0.04 2 487 46 46 ASN HD21 H 7.6290 0.04 2 488 46 46 ASN HD22 H 6.9570 0.04 2 489 46 46 ASN CA C 53.0000 0.4 1 490 46 46 ASN CB C 38.9400 0.4 1 491 46 46 ASN N N 117.1510 0.4 1 492 46 46 ASN ND2 N 113.1550 0.4 1 493 47 47 SER H H 7.7900 0.04 1 494 47 47 SER HA H 4.3900 0.04 1 495 47 47 SER HB2 H 3.7600 0.04 2 496 47 47 SER HB3 H 3.8300 0.04 2 497 47 47 SER CA C 59.1200 0.4 1 498 47 47 SER CB C 64.1300 0.4 1 499 47 47 SER N N 116.1680 0.4 1 500 48 48 ASN H H 8.5900 0.04 1 501 48 48 ASN HA H 4.9400 0.04 1 502 48 48 ASN HB2 H 2.7900 0.04 2 503 48 48 ASN HB3 H 3.0800 0.04 2 504 48 48 ASN HD21 H 7.7290 0.04 2 505 48 48 ASN HD22 H 7.1330 0.04 2 506 48 48 ASN CA C 51.4500 0.4 1 507 48 48 ASN CB C 39.2800 0.4 1 508 48 48 ASN N N 122.6000 0.4 1 509 48 48 ASN ND2 N 113.4120 0.4 1 510 49 49 PRO HA H 4.2200 0.04 1 511 49 49 PRO HB2 H 1.9870 0.04 2 512 49 49 PRO HB3 H 2.2620 0.04 2 513 49 49 PRO HG3 H 2.0200 0.04 2 514 49 49 PRO HD2 H 3.8490 0.04 2 515 49 49 PRO HD3 H 3.9260 0.04 2 516 49 49 PRO CA C 64.8000 0.4 1 517 49 49 PRO CB C 32.0500 0.4 1 518 49 49 PRO CG C 27.2600 0.4 1 519 49 49 PRO CD C 51.0650 0.4 1 520 50 50 ASP H H 8.1340 0.04 1 521 50 50 ASP HA H 4.6120 0.04 1 522 50 50 ASP HB2 H 2.6190 0.04 2 523 50 50 ASP HB3 H 2.7890 0.04 2 524 50 50 ASP CA C 55.1000 0.4 1 525 50 50 ASP CB C 41.6000 0.4 1 526 50 50 ASP N N 115.3310 0.4 1 527 51 51 GLU H H 7.7340 0.04 1 528 51 51 GLU HA H 4.8030 0.04 1 529 51 51 GLU HB2 H 1.8320 0.04 2 530 51 51 GLU HB3 H 2.0100 0.04 2 531 51 51 GLU HG3 H 2.0900 0.04 2 532 51 51 GLU CA C 55.4000 0.4 1 533 51 51 GLU CB C 32.0680 0.4 1 534 51 51 GLU CG C 36.3800 0.4 1 535 51 51 GLU N N 118.2200 0.4 1 536 52 52 ILE H H 7.7400 0.04 1 537 52 52 ILE HA H 4.4100 0.04 1 538 52 52 ILE HB H 1.8270 0.04 1 539 52 52 ILE HG12 H 1.0630 0.04 1 540 52 52 ILE HG13 H 1.5480 0.04 1 541 52 52 ILE HG2 H 0.8320 0.04 1 542 52 52 ILE HD1 H 0.8070 0.04 1 543 52 52 ILE CA C 61.1500 0.4 1 544 52 52 ILE CB C 39.5000 0.4 1 545 52 52 ILE CG1 C 27.8400 0.4 1 546 52 52 ILE CG2 C 17.2600 0.4 1 547 52 52 ILE CD1 C 13.8000 0.4 1 548 52 52 ILE N N 120.9250 0.4 1 549 53 53 GLU H H 8.3310 0.04 1 550 53 53 GLU HA H 4.9500 0.04 1 551 53 53 GLU HB2 H 1.8180 0.04 2 552 53 53 GLU HB3 H 1.9600 0.04 2 553 53 53 GLU HG2 H 1.9320 0.04 2 554 53 53 GLU HG3 H 2.0300 0.04 2 555 53 53 GLU CA C 55.0400 0.4 1 556 53 53 GLU CB C 31.8200 0.4 1 557 53 53 GLU CG C 36.9900 0.4 1 558 53 53 GLU N N 126.9400 0.4 1 559 54 54 ILE H H 8.6390 0.04 1 560 54 54 ILE HA H 4.1010 0.04 1 561 54 54 ILE HB H 1.6600 0.04 1 562 54 54 ILE HG12 H 0.9160 0.04 1 563 54 54 ILE HG13 H 1.4300 0.04 1 564 54 54 ILE HG2 H 0.4000 0.04 1 565 54 54 ILE HD1 H 0.6650 0.04 1 566 54 54 ILE CA C 61.0600 0.4 1 567 54 54 ILE CB C 38.9600 0.4 1 568 54 54 ILE CG1 C 27.3000 0.4 1 569 54 54 ILE CG2 C 17.6000 0.4 1 570 54 54 ILE CD1 C 13.9130 0.4 1 571 54 54 ILE N N 125.1100 0.4 1 572 55 55 ASP H H 8.5500 0.04 1 573 55 55 ASP HA H 5.0600 0.04 1 574 55 55 ASP HB2 H 2.4540 0.04 2 575 55 55 ASP HB3 H 2.9970 0.04 2 576 55 55 ASP CA C 51.9000 0.4 1 577 55 55 ASP CB C 41.2410 0.4 1 578 55 55 ASP N N 126.7100 0.4 1 579 56 56 PHE H H 8.8030 0.04 1 580 56 56 PHE HA H 4.0500 0.04 1 581 56 56 PHE HB2 H 3.0600 0.04 2 582 56 56 PHE HB3 H 3.1400 0.04 2 583 56 56 PHE HD1 H 7.1400 0.04 3 584 56 56 PHE HD2 H 7.1480 0.04 3 585 56 56 PHE HE1 H 7.1000 0.04 3 586 56 56 PHE HE2 H 7.1000 0.04 3 587 56 56 PHE HZ H 6.9300 0.04 1 588 56 56 PHE CA C 59.7400 0.4 1 589 56 56 PHE CB C 38.4200 0.4 1 590 56 56 PHE CD1 C 130.8000 0.4 3 591 56 56 PHE CD2 C 130.8000 0.4 3 592 56 56 PHE CE1 C 130.8900 0.4 3 593 56 56 PHE CE2 C 130.8000 0.4 3 594 56 56 PHE CZ C 128.6640 0.4 1 595 56 56 PHE N N 123.8110 0.4 1 596 57 57 GLU H H 8.4170 0.04 1 597 57 57 GLU HA H 4.2290 0.04 1 598 57 57 GLU HB2 H 2.2050 0.04 2 599 57 57 GLU HB3 H 2.2210 0.04 2 600 57 57 GLU HG2 H 2.2500 0.04 2 601 57 57 GLU HG3 H 2.4820 0.04 2 602 57 57 GLU CA C 57.8500 0.4 1 603 57 57 GLU CB C 29.6000 0.4 1 604 57 57 GLU CG C 37.5500 0.4 1 605 57 57 GLU N N 114.6400 0.4 1 606 58 58 THR H H 7.4570 0.04 1 607 58 58 THR HA H 4.4700 0.04 1 608 58 58 THR HB H 4.3860 0.04 1 609 58 58 THR HG2 H 1.1380 0.04 1 610 58 58 THR CA C 61.4500 0.4 1 611 58 58 THR CB C 69.8400 0.4 1 612 58 58 THR CG2 C 21.7820 0.4 1 613 58 58 THR N N 106.8320 0.4 1 614 59 59 LEU H H 6.7510 0.04 1 615 59 59 LEU HA H 4.3570 0.04 1 616 59 59 LEU HB2 H 1.2910 0.04 2 617 59 59 LEU HB3 H 1.5590 0.04 2 618 59 59 LEU HG H 1.8110 0.04 1 619 59 59 LEU HD1 H 0.5050 0.04 2 620 59 59 LEU HD2 H 0.7260 0.04 2 621 59 59 LEU CA C 54.3500 0.4 1 622 59 59 LEU CB C 43.5000 0.4 1 623 59 59 LEU CG C 26.4370 0.4 1 624 59 59 LEU CD1 C 26.1740 0.4 1 625 59 59 LEU CD2 C 23.6000 0.4 1 626 59 59 LEU N N 121.2000 0.4 1 627 60 60 LYS H H 10.0410 0.04 1 628 60 60 LYS HA H 4.4500 0.04 1 629 60 60 LYS HB2 H 1.8640 0.04 2 630 60 60 LYS HB3 H 2.0400 0.04 2 631 60 60 LYS HG2 H 1.7040 0.04 2 632 60 60 LYS HG3 H 2.0600 0.04 2 633 60 60 LYS HD2 H 1.6900 0.04 2 634 60 60 LYS HD3 H 1.8040 0.04 2 635 60 60 LYS HE2 H 3.0400 0.04 2 636 60 60 LYS HE3 H 3.0790 0.04 2 637 60 60 LYS CA C 55.8060 0.4 1 638 60 60 LYS CB C 32.1050 0.4 1 639 60 60 LYS CG C 25.6460 0.4 1 640 60 60 LYS CD C 29.5950 0.4 1 641 60 60 LYS CE C 42.3800 0.4 1 642 60 60 LYS N N 123.8590 0.4 1 643 61 61 PRO HA H 4.1830 0.04 1 644 61 61 PRO HB2 H 1.9560 0.04 2 645 61 61 PRO HB3 H 2.1340 0.04 2 646 61 61 PRO HG2 H 2.1350 0.04 2 647 61 61 PRO HG3 H 2.2720 0.04 2 648 61 61 PRO HD2 H 3.9100 0.04 2 649 61 61 PRO HD3 H 4.0200 0.04 2 650 61 61 PRO CA C 66.4200 0.4 1 651 61 61 PRO CB C 32.1100 0.4 1 652 61 61 PRO CG C 27.9690 0.4 1 653 61 61 PRO CD C 50.5600 0.4 1 654 62 62 SER H H 8.5630 0.04 1 655 62 62 SER HA H 4.3140 0.04 1 656 62 62 SER HB2 H 3.9600 0.04 2 657 62 62 SER HB3 H 4.0300 0.04 2 658 62 62 SER CA C 60.7200 0.4 1 659 62 62 SER CB C 61.9600 0.4 1 660 62 62 SER N N 110.1500 0.4 1 661 63 63 THR H H 7.4330 0.04 1 662 63 63 THR HA H 3.7870 0.04 1 663 63 63 THR HB H 4.5150 0.04 1 664 63 63 THR HG2 H 1.1900 0.04 1 665 63 63 THR CA C 65.9600 0.4 1 666 63 63 THR CB C 67.3500 0.4 1 667 63 63 THR CG2 C 24.5510 0.4 1 668 63 63 THR N N 122.7450 0.4 1 669 64 64 LEU H H 7.9190 0.04 1 670 64 64 LEU HA H 3.7700 0.04 1 671 64 64 LEU HB2 H 1.6600 0.04 2 672 64 64 LEU HB3 H 2.0100 0.04 2 673 64 64 LEU HG H 1.5800 0.04 1 674 64 64 LEU HD1 H 0.9490 0.04 2 675 64 64 LEU HD2 H 0.7890 0.04 2 676 64 64 LEU CA C 58.7200 0.4 1 677 64 64 LEU CB C 41.1220 0.4 1 678 64 64 LEU CG C 26.9640 0.4 1 679 64 64 LEU CD1 C 26.4220 0.4 1 680 64 64 LEU CD2 C 24.5510 0.4 1 681 64 64 LEU N N 120.9400 0.4 1 682 65 65 ARG H H 8.3640 0.04 1 683 65 65 ARG HA H 4.1920 0.04 1 684 65 65 ARG HB2 H 1.9700 0.04 2 685 65 65 ARG HB3 H 2.0820 0.04 2 686 65 65 ARG HG2 H 1.7800 0.04 2 687 65 65 ARG HG3 H 1.8530 0.04 2 688 65 65 ARG HD2 H 3.1390 0.04 2 689 65 65 ARG HD3 H 3.1730 0.04 2 690 65 65 ARG HE H 7.2300 0.04 1 691 65 65 ARG CA C 57.8500 0.4 1 692 65 65 ARG CB C 29.2400 0.4 1 693 65 65 ARG CG C 26.4620 0.4 1 694 65 65 ARG CD C 42.7800 0.4 1 695 65 65 ARG N N 115.9320 0.4 1 696 65 65 ARG NE N 83.6300 0.4 1 697 66 66 GLU H H 7.8550 0.04 1 698 66 66 GLU HA H 4.2370 0.04 1 699 66 66 GLU HB2 H 2.0650 0.04 2 700 66 66 GLU HB3 H 2.1490 0.04 2 701 66 66 GLU HG3 H 2.2860 0.04 2 702 66 66 GLU CA C 59.7450 0.4 1 703 66 66 GLU CB C 29.0200 0.4 1 704 66 66 GLU CG C 35.9200 0.4 1 705 66 66 GLU N N 122.8050 0.4 1 706 67 67 LEU H H 8.4500 0.04 1 707 67 67 LEU HA H 4.1580 0.04 1 708 67 67 LEU HB2 H 1.4190 0.04 2 709 67 67 LEU HB3 H 2.2930 0.04 2 710 67 67 LEU HG H 1.9560 0.04 1 711 67 67 LEU HD1 H 0.8390 0.04 2 712 67 67 LEU HD2 H 0.9940 0.04 2 713 67 67 LEU CA C 58.1860 0.4 1 714 67 67 LEU CB C 42.9200 0.4 1 715 67 67 LEU CG C 26.6800 0.4 1 716 67 67 LEU CD1 C 25.7300 0.4 1 717 67 67 LEU CD2 C 24.9800 0.4 1 718 67 67 LEU N N 120.0600 0.4 1 719 68 68 GLU H H 8.6240 0.04 1 720 68 68 GLU HA H 3.8400 0.04 1 721 68 68 GLU HB2 H 1.9520 0.04 2 722 68 68 GLU HB3 H 2.4280 0.04 2 723 68 68 GLU HG2 H 2.1270 0.04 2 724 68 68 GLU HG3 H 2.2450 0.04 2 725 68 68 GLU CA C 59.9820 0.4 1 726 68 68 GLU CB C 30.3900 0.4 1 727 68 68 GLU CG C 36.1800 0.4 1 728 68 68 GLU N N 120.5180 0.4 1 729 69 69 ARG H H 8.1010 0.04 1 730 69 69 ARG HA H 4.0200 0.04 1 731 69 69 ARG HB2 H 1.9590 0.04 2 732 69 69 ARG HB3 H 2.0590 0.04 2 733 69 69 ARG HG2 H 1.6200 0.04 2 734 69 69 ARG HG3 H 1.9150 0.04 2 735 69 69 ARG HD2 H 3.2500 0.04 2 736 69 69 ARG HD3 H 3.3180 0.04 2 737 69 69 ARG CA C 60.0600 0.4 1 738 69 69 ARG CB C 30.5800 0.4 1 739 69 69 ARG CG C 28.0380 0.4 1 740 69 69 ARG CD C 43.6380 0.4 1 741 69 69 ARG N N 120.5600 0.4 1 742 70 70 TYR H H 8.1560 0.04 1 743 70 70 TYR HA H 4.3410 0.04 1 744 70 70 TYR HB2 H 2.9580 0.04 2 745 70 70 TYR HB3 H 3.3760 0.04 2 746 70 70 TYR HD1 H 6.9480 0.04 3 747 70 70 TYR HD2 H 6.9480 0.04 3 748 70 70 TYR HE1 H 6.7370 0.04 3 749 70 70 TYR HE2 H 6.7370 0.04 3 750 70 70 TYR CA C 61.6100 0.4 1 751 70 70 TYR CB C 38.4560 0.4 1 752 70 70 TYR CD1 C 132.5000 0.4 3 753 70 70 TYR CD2 C 132.5200 0.4 3 754 70 70 TYR CE1 C 118.4000 0.4 3 755 70 70 TYR CE2 C 118.4400 0.4 3 756 70 70 TYR N N 120.6870 0.4 1 757 71 71 VAL H H 9.2230 0.04 1 758 71 71 VAL HA H 3.2240 0.04 1 759 71 71 VAL HB H 2.1440 0.04 1 760 71 71 VAL HG1 H 1.1600 0.04 2 761 71 71 VAL HG2 H 0.9400 0.04 2 762 71 71 VAL CA C 67.5500 0.4 1 763 71 71 VAL CB C 31.5200 0.4 1 764 71 71 VAL CG1 C 23.9640 0.4 1 765 71 71 VAL CG2 C 22.4200 0.4 1 766 71 71 VAL N N 120.9130 0.4 1 767 72 72 THR H H 8.3730 0.04 1 768 72 72 THR HA H 3.7980 0.04 1 769 72 72 THR HB H 4.2320 0.04 1 770 72 72 THR HG2 H 1.2290 0.04 1 771 72 72 THR CA C 67.0950 0.4 1 772 72 72 THR CB C 68.6250 0.4 1 773 72 72 THR CG2 C 21.8600 0.4 1 774 72 72 THR N N 115.3150 0.4 1 775 73 73 SER H H 7.6130 0.04 1 776 73 73 SER HA H 4.2350 0.04 1 777 73 73 SER HB3 H 4.0230 0.04 2 778 73 73 SER CA C 61.3050 0.4 1 779 73 73 SER CB C 62.9440 0.4 1 780 73 73 SER N N 116.7270 0.4 1 781 74 74 CYS H H 7.6220 0.04 1 782 74 74 CYS HA H 4.1590 0.04 1 783 74 74 CYS HB2 H 2.4200 0.04 2 784 74 74 CYS HB3 H 2.8630 0.04 2 785 74 74 CYS CA C 62.1200 0.4 1 786 74 74 CYS CB C 27.8400 0.4 1 787 74 74 CYS N N 118.6120 0.4 1 788 75 75 LEU H H 7.7380 0.04 1 789 75 75 LEU HA H 4.2840 0.04 1 790 75 75 LEU HB2 H 1.5170 0.04 2 791 75 75 LEU HB3 H 1.6770 0.04 2 792 75 75 LEU HG H 1.6750 0.04 1 793 75 75 LEU HD1 H 0.8050 0.04 2 794 75 75 LEU HD2 H 0.7610 0.04 2 795 75 75 LEU CA C 55.7000 0.4 1 796 75 75 LEU CB C 42.3000 0.4 1 797 75 75 LEU CG C 26.9180 0.4 1 798 75 75 LEU CD1 C 26.0350 0.4 1 799 75 75 LEU CD2 C 22.6400 0.4 1 800 75 75 LEU N N 118.4730 0.4 1 801 76 76 ARG H H 7.8140 0.04 1 802 76 76 ARG HA H 4.2260 0.04 1 803 76 76 ARG HB3 H 1.8600 0.04 2 804 76 76 ARG HG3 H 1.6500 0.04 2 805 76 76 ARG HD2 H 3.1500 0.04 2 806 76 76 ARG HD3 H 3.1900 0.04 2 807 76 76 ARG CA C 57.1500 0.4 1 808 76 76 ARG CB C 30.2700 0.4 1 809 76 76 ARG CG C 27.3660 0.4 1 810 76 76 ARG CD C 43.5240 0.4 1 811 76 76 ARG N N 119.3170 0.4 1 812 77 77 LYS H H 7.9440 0.04 1 813 77 77 LYS HA H 4.2500 0.04 1 814 77 77 LYS HB2 H 1.7450 0.04 2 815 77 77 LYS HB3 H 1.8260 0.04 2 816 77 77 LYS HG3 H 1.4400 0.04 2 817 77 77 LYS HD3 H 1.6980 0.04 2 818 77 77 LYS HE3 H 2.9680 0.04 2 819 77 77 LYS CA C 56.4800 0.4 1 820 77 77 LYS CB C 33.1900 0.4 1 821 77 77 LYS CG C 24.7880 0.4 1 822 77 77 LYS CD C 29.4300 0.4 1 823 77 77 LYS N N 120.9210 0.4 1 824 78 78 LYS H H 8.2150 0.04 1 825 78 78 LYS HA H 4.2600 0.04 1 826 78 78 LYS HB3 H 1.7600 0.04 2 827 78 78 LYS HG3 H 1.4670 0.04 2 828 78 78 LYS HD3 H 1.7010 0.04 2 829 78 78 LYS HE3 H 2.9700 0.04 2 830 78 78 LYS CA C 56.5500 0.4 1 831 78 78 LYS CB C 33.2100 0.4 1 832 78 78 LYS CG C 25.0250 0.4 1 833 78 78 LYS CD C 29.2860 0.4 1 834 78 78 LYS N N 122.3830 0.4 1 835 79 79 ARG H H 8.3440 0.04 1 836 79 79 ARG HA H 4.3000 0.04 1 837 79 79 ARG HB2 H 1.7420 0.04 2 838 79 79 ARG HB3 H 1.8200 0.04 2 839 79 79 ARG HG3 H 1.6270 0.04 2 840 79 79 ARG HD3 H 3.1730 0.04 2 841 79 79 ARG CA C 56.3100 0.4 1 842 79 79 ARG CB C 31.1100 0.4 1 843 79 79 ARG CG C 27.6300 0.4 1 844 79 79 ARG CD C 43.4000 0.4 1 845 79 79 ARG N N 122.9460 0.4 1 846 80 80 LYS H H 8.4290 0.04 1 847 80 80 LYS HA H 4.5820 0.04 1 848 80 80 LYS HB3 H 1.7200 0.04 2 849 80 80 LYS HG3 H 1.5800 0.04 2 850 80 80 LYS HE3 H 2.9950 0.04 2 851 80 80 LYS CA C 54.6400 0.4 1 852 80 80 LYS CB C 32.6000 0.4 1 853 80 80 LYS CG C 27.3300 0.4 1 854 80 80 LYS CD C 29.2000 0.4 1 855 80 80 LYS N N 124.5610 0.4 1 856 81 81 PRO HA H 4.4080 0.04 1 857 81 81 PRO HB2 H 1.9360 0.04 2 858 81 81 PRO HB3 H 2.3050 0.04 2 859 81 81 PRO HG3 H 2.0070 0.04 2 860 81 81 PRO HD2 H 3.6570 0.04 2 861 81 81 PRO HD3 H 3.8290 0.04 2 862 81 81 PRO CA C 63.3600 0.4 1 863 81 81 PRO CB C 32.1600 0.4 1 864 81 81 PRO CG C 27.7800 0.4 1 865 81 81 PRO CD C 50.8200 0.4 1 866 82 82 GLN H H 8.4450 0.04 1 867 82 82 GLN HA H 4.4070 0.04 1 868 82 82 GLN HB2 H 1.7520 0.04 2 869 82 82 GLN HB3 H 2.1120 0.04 2 870 82 82 GLN HG3 H 1.9100 0.04 2 871 82 82 GLN CA C 56.0600 0.4 1 872 82 82 GLN CB C 29.8300 0.4 1 873 82 82 GLN CG C 35.0000 0.4 1 874 82 82 GLN N N 121.0630 0.4 1 875 83 83 ALA H H 8.0070 0.04 1 876 83 83 ALA HA H 4.1300 0.04 1 877 83 83 ALA HB H 1.3280 0.04 1 878 83 83 ALA CA C 54.2200 0.4 1 879 83 83 ALA CB C 20.3700 0.4 1 880 83 83 ALA N N 130.7910 0.4 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_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 1 201 1 GLU HA H 4.0300 0.04 1 2 201 1 GLU HB3 H 2.0700 0.04 2 3 201 1 GLU HG2 H 2.2600 0.04 2 4 201 1 GLU HG3 H 2.3300 0.04 2 5 201 1 GLU CA C 55.3450 0.4 1 6 201 1 GLU CB C 30.5900 0.4 1 7 201 1 GLU CG C 35.4400 0.4 1 8 202 2 ILE H H 8.3660 0.04 1 9 202 2 ILE HA H 4.1600 0.04 1 10 202 2 ILE HB H 1.8470 0.04 1 11 202 2 ILE HG13 H 1.5000 0.04 1 12 202 2 ILE HG2 H 0.8800 0.04 1 13 202 2 ILE HD1 H 0.8500 0.04 1 14 202 2 ILE CA C 61.1300 0.4 1 15 203 3 LYS H H 8.6100 0.04 1 16 203 3 LYS HA H 4.3500 0.04 1 17 203 3 LYS HB2 H 1.7300 0.04 2 18 203 3 LYS HB3 H 1.7800 0.04 2 19 203 3 LYS HG3 H 1.4100 0.04 2 20 204 4 LEU H H 8.3970 0.04 1 21 204 4 LEU HA H 4.3100 0.04 1 22 204 4 LEU HB2 H 1.6100 0.04 2 23 204 4 LEU HB3 H 1.5200 0.04 2 24 204 4 LEU HG H 1.6050 0.04 1 25 204 4 LEU HD1 H 0.9100 0.04 2 26 204 4 LEU HD2 H 0.8080 0.04 2 27 204 4 LEU CB C 42.5000 0.4 1 28 204 4 LEU CG C 26.9000 0.4 1 29 204 4 LEU CD1 C 24.8000 0.4 1 30 204 4 LEU CD2 C 23.5100 0.4 1 31 205 5 LYS H H 8.4650 0.04 1 32 205 5 LYS HA H 4.3200 0.04 1 33 205 5 LYS HB2 H 1.7000 0.04 2 34 205 5 LYS HB3 H 1.7610 0.04 2 35 205 5 LYS HG2 H 1.3780 0.04 2 36 205 5 LYS HG3 H 1.4230 0.04 2 37 205 5 LYS HD3 H 1.6500 0.04 2 38 205 5 LYS HE3 H 2.9800 0.04 2 39 205 5 LYS CB C 33.1000 0.4 1 40 205 5 LYS CG C 24.7000 0.4 1 41 205 5 LYS CD C 29.1200 0.4 1 42 205 5 LYS CE C 42.0900 0.4 1 43 206 6 ILE H H 8.3560 0.04 1 44 206 6 ILE HA H 4.2200 0.04 1 45 206 6 ILE HB H 1.8500 0.04 1 46 206 6 ILE HG12 H 1.1400 0.04 1 47 206 6 ILE HG13 H 1.4370 0.04 1 48 206 6 ILE HG2 H 0.8700 0.04 1 49 206 6 ILE HD1 H 0.8380 0.04 1 50 206 6 ILE CA C 60.8200 0.4 1 51 206 6 ILE CB C 38.6900 0.4 1 52 206 6 ILE CG1 C 27.2700 0.4 1 53 206 6 ILE CG2 C 17.4200 0.4 1 54 206 6 ILE CD1 C 12.7500 0.4 1 55 207 7 THR H H 8.4270 0.04 1 56 207 7 THR HA H 4.3350 0.04 1 57 207 7 THR HB H 4.1700 0.04 1 58 207 7 THR HG2 H 1.1800 0.04 1 59 207 7 THR CA C 61.8200 0.4 1 60 207 7 THR CB C 69.8600 0.4 1 61 207 7 THR CG2 C 21.6900 0.4 1 62 208 8 LYS H H 8.4910 0.04 1 63 208 8 LYS HA H 4.4200 0.04 1 64 208 8 LYS HB2 H 1.7620 0.04 2 65 208 8 LYS HB3 H 1.8300 0.04 2 66 208 8 LYS HG3 H 1.4260 0.04 2 67 208 8 LYS HD3 H 1.7100 0.04 2 68 208 8 LYS HE3 H 2.9290 0.04 2 69 208 8 LYS CA C 56.2000 0.4 1 70 208 8 LYS CB C 33.2000 0.4 1 71 208 8 LYS CD C 29.1200 0.4 1 72 209 9 THR H H 8.3780 0.04 1 73 209 9 THR HA H 4.3000 0.04 1 74 209 9 THR HB H 4.1300 0.04 1 75 209 9 THR HG2 H 1.1800 0.04 1 76 209 9 THR CA C 62.0500 0.4 1 77 209 9 THR CB C 69.8600 0.4 1 78 210 10 ILE H H 8.3600 0.04 1 79 210 10 ILE HA H 4.1300 0.04 1 80 210 10 ILE HB H 1.8400 0.04 1 81 210 10 ILE HG2 H 0.8560 0.04 1 82 210 10 ILE HD1 H 0.8080 0.04 1 83 210 10 ILE CA C 61.6000 0.4 1 84 211 11 GLN H H 8.5500 0.04 1 85 211 11 GLN HA H 4.3600 0.04 1 86 211 11 GLN HB2 H 1.9500 0.04 2 87 211 11 GLN HB3 H 2.1000 0.04 2 88 211 11 GLN HG3 H 2.3500 0.04 2 89 211 11 GLN CB C 29.7600 0.4 1 90 211 11 GLN CG C 33.6700 0.4 1 91 212 12 ASN H H 8.2170 0.04 1 92 212 12 ASN HA H 4.4560 0.04 1 93 212 12 ASN HB2 H 2.6600 0.04 2 94 212 12 ASN HB3 H 2.7500 0.04 2 95 212 12 ASN CA C 54.7700 0.4 1 96 212 12 ASN CB C 40.2700 0.4 1 stop_ save_