data_26043 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structures of BRD4 ET domain in complex with NSD3_3 peptide ; _BMRB_accession_number 26043 _BMRB_flat_file_name bmr26043.str _Entry_type original _Submission_date 2016-04-19 _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" 561 "13C chemical shifts" 321 "15N chemical shifts" 81 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 26041 'Solution NMR structures of BRD4 ET domain in complex with NSD3_1 peptide' 26042 'Solution NMR structures of BRD4 ET domain with LANA 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 domain with NSD3_3 peptide' _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 1557.956 _Mol_thiol_state 'all free' _Details . _Residue_count 13 _Mol_residue_sequence ; VVPKKKIKKEQVE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 201 VAL 2 202 VAL 3 203 PRO 4 204 LYS 5 205 LYS 6 206 LYS 7 207 ILE 8 208 LYS 9 209 LYS 10 210 GLU 11 211 GLN 12 212 VAL 13 213 GLU 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 7.1 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_ ######################### # 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-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_filtered_1H-13C_NOESY_aliphatic_9 _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_10 _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_ #################### # 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 '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_2 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 8.5500 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 122.0560 0.4 1 15 3 3 GLU H H 8.2560 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 119.8600 0.4 1 24 4 4 GLU H H 8.3150 0.04 1 25 4 4 GLU HA H 4.2600 0.04 1 26 4 4 GLU HB3 H 1.9830 0.04 2 27 4 4 GLU HG3 H 2.2620 0.04 2 28 4 4 GLU CA C 57.5700 0.4 1 29 4 4 GLU CB C 30.3000 0.4 1 30 4 4 GLU CG C 36.4400 0.4 1 31 4 4 GLU N N 120.4600 0.4 1 32 5 5 ASP H H 8.3740 0.04 1 33 5 5 ASP HA H 4.5300 0.04 1 34 5 5 ASP HB2 H 2.6770 0.04 2 35 5 5 ASP HB3 H 2.7400 0.04 2 36 5 5 ASP CA C 55.4300 0.4 1 37 5 5 ASP CB C 41.1000 0.4 1 38 5 5 ASP N N 119.5000 0.4 1 39 6 6 LYS H H 8.0000 0.04 1 40 6 6 LYS HA H 4.2670 0.04 1 41 6 6 LYS HB2 H 1.8100 0.04 2 42 6 6 LYS HB3 H 1.9400 0.04 2 43 6 6 LYS HG2 H 1.4300 0.04 2 44 6 6 LYS HG3 H 1.5200 0.04 2 45 6 6 LYS HD3 H 1.6870 0.04 2 46 6 6 LYS CA C 56.9600 0.4 1 47 6 6 LYS CB C 32.8000 0.4 1 48 6 6 LYS CG C 25.1750 0.4 1 49 6 6 LYS CD C 29.2000 0.4 1 50 6 6 LYS N N 119.5600 0.4 1 51 7 7 CYS H H 8.0300 0.04 1 52 7 7 CYS HA H 4.3530 0.04 1 53 7 7 CYS HB2 H 2.8000 0.04 2 54 7 7 CYS HB3 H 2.8400 0.04 2 55 7 7 CYS CA C 58.4040 0.4 1 56 7 7 CYS CB C 28.1300 0.4 1 57 7 7 CYS N N 117.6800 0.4 1 58 8 8 LYS H H 8.4030 0.04 1 59 8 8 LYS HA H 4.5620 0.04 1 60 8 8 LYS HB3 H 1.7900 0.04 2 61 8 8 LYS HG3 H 1.5390 0.04 2 62 8 8 LYS HD3 H 1.6890 0.04 2 63 8 8 LYS HE3 H 3.0090 0.04 2 64 8 8 LYS CA C 54.4000 0.4 1 65 8 8 LYS CB C 32.8700 0.4 1 66 8 8 LYS CG C 24.7020 0.4 1 67 8 8 LYS CD C 29.2000 0.4 1 68 8 8 LYS N N 125.1700 0.4 1 69 9 9 PRO HA H 4.3180 0.04 1 70 9 9 PRO HB2 H 1.8450 0.04 2 71 9 9 PRO HB3 H 2.3650 0.04 2 72 9 9 PRO HG2 H 1.9820 0.04 2 73 9 9 PRO HG3 H 2.0800 0.04 2 74 9 9 PRO HD2 H 3.6520 0.04 2 75 9 9 PRO HD3 H 4.0260 0.04 2 76 9 9 PRO CA C 63.4500 0.4 1 77 9 9 PRO CB C 32.6000 0.4 1 78 9 9 PRO CG C 27.6200 0.4 1 79 9 9 PRO CD C 51.3020 0.4 1 80 10 10 MET H H 8.5950 0.04 1 81 10 10 MET HA H 4.6130 0.04 1 82 10 10 MET HB2 H 2.2500 0.04 2 83 10 10 MET HB3 H 2.6300 0.04 2 84 10 10 MET HG2 H 1.7270 0.04 2 85 10 10 MET HG3 H 2.1250 0.04 2 86 10 10 MET HE H 1.8340 0.04 1 87 10 10 MET CA C 56.5800 0.4 1 88 10 10 MET CB C 34.7800 0.4 1 89 10 10 MET CG C 35.9140 0.4 1 90 10 10 MET CE C 19.1060 0.4 1 91 10 10 MET N N 121.5640 0.4 1 92 11 11 SER H H 9.1850 0.04 1 93 11 11 SER HA H 4.5240 0.04 1 94 11 11 SER HB2 H 4.0810 0.04 2 95 11 11 SER HB3 H 4.4800 0.04 2 96 11 11 SER CA C 57.0600 0.4 1 97 11 11 SER CB C 65.8960 0.4 1 98 11 11 SER N N 119.1050 0.4 1 99 12 12 TYR H H 9.0900 0.04 1 100 12 12 TYR HA H 4.1500 0.04 1 101 12 12 TYR HB2 H 2.8780 0.04 2 102 12 12 TYR HB3 H 3.3370 0.04 2 103 12 12 TYR HD1 H 7.1100 0.04 3 104 12 12 TYR HE1 H 6.6680 0.04 3 105 12 12 TYR CA C 62.2300 0.4 1 106 12 12 TYR CB C 38.2160 0.4 1 107 12 12 TYR CD1 C 133.5780 0.4 3 108 12 12 TYR CE1 C 118.3130 0.4 3 109 12 12 TYR N N 121.0950 0.4 1 110 13 13 GLU H H 8.9500 0.04 1 111 13 13 GLU HA H 3.6800 0.04 1 112 13 13 GLU HB2 H 1.8980 0.04 2 113 13 13 GLU HB3 H 2.0400 0.04 2 114 13 13 GLU HG2 H 2.3020 0.04 2 115 13 13 GLU HG3 H 2.4960 0.04 2 116 13 13 GLU CA C 60.3200 0.4 1 117 13 13 GLU CB C 29.0600 0.4 1 118 13 13 GLU CG C 36.7800 0.4 1 119 13 13 GLU N N 118.5250 0.4 1 120 14 14 GLU H H 7.8460 0.04 1 121 14 14 GLU HA H 3.9680 0.04 1 122 14 14 GLU HB2 H 1.9920 0.04 2 123 14 14 GLU HB3 H 2.2650 0.04 2 124 14 14 GLU HG2 H 2.2200 0.04 2 125 14 14 GLU HG3 H 2.4400 0.04 2 126 14 14 GLU CA C 59.6130 0.4 1 127 14 14 GLU CB C 30.6000 0.4 1 128 14 14 GLU CG C 38.2270 0.4 1 129 14 14 GLU N N 120.0040 0.4 1 130 15 15 LYS H H 8.2010 0.04 1 131 15 15 LYS HA H 3.7150 0.04 1 132 15 15 LYS HB2 H 1.5190 0.04 2 133 15 15 LYS HB3 H 1.8510 0.04 2 134 15 15 LYS HG2 H 1.2290 0.04 2 135 15 15 LYS HG3 H 1.5300 0.04 2 136 15 15 LYS HD2 H 1.5210 0.04 2 137 15 15 LYS HD3 H 1.6750 0.04 2 138 15 15 LYS HE2 H 2.7970 0.04 2 139 15 15 LYS HE3 H 2.8210 0.04 2 140 15 15 LYS CA C 60.4200 0.4 1 141 15 15 LYS CB C 33.3900 0.4 1 142 15 15 LYS CG C 27.8600 0.4 1 143 15 15 LYS CD C 29.8480 0.4 1 144 15 15 LYS CE C 41.8730 0.4 1 145 15 15 LYS N N 120.3870 0.4 1 146 16 16 ARG H H 8.1620 0.04 1 147 16 16 ARG HA H 3.5700 0.04 1 148 16 16 ARG HB2 H 1.2600 0.04 2 149 16 16 ARG HB3 H 1.6160 0.04 2 150 16 16 ARG HG2 H 1.2810 0.04 2 151 16 16 ARG HG3 H 1.4570 0.04 2 152 16 16 ARG HD2 H 2.9600 0.04 2 153 16 16 ARG HD3 H 3.1420 0.04 2 154 16 16 ARG CA C 59.1400 0.4 1 155 16 16 ARG CB C 29.7600 0.4 1 156 16 16 ARG CG C 26.9180 0.4 1 157 16 16 ARG CD C 43.2530 0.4 1 158 16 16 ARG N N 119.9400 0.4 1 159 17 17 GLN H H 8.0550 0.04 1 160 17 17 GLN HA H 3.7380 0.04 1 161 17 17 GLN HB2 H 2.0360 0.04 2 162 17 17 GLN HB3 H 2.1120 0.04 2 163 17 17 GLN HG3 H 2.3720 0.04 2 164 17 17 GLN HE21 H 7.8990 0.04 2 165 17 17 GLN HE22 H 6.7950 0.04 2 166 17 17 GLN CA C 58.6830 0.4 1 167 17 17 GLN CB C 28.5900 0.4 1 168 17 17 GLN CG C 33.5470 0.4 1 169 17 17 GLN N N 118.4550 0.4 1 170 17 17 GLN NE2 N 116.0850 0.4 1 171 18 18 LEU H H 7.9270 0.04 1 172 18 18 LEU HA H 4.2300 0.04 1 173 18 18 LEU HB2 H 1.4850 0.04 2 174 18 18 LEU HB3 H 1.8700 0.04 2 175 18 18 LEU HG H 1.5300 0.04 1 176 18 18 LEU HD1 H 0.9040 0.04 2 177 18 18 LEU HD2 H 0.9530 0.04 2 178 18 18 LEU CA C 58.0870 0.4 1 179 18 18 LEU CB C 41.3580 0.4 1 180 18 18 LEU CG C 27.0000 0.4 1 181 18 18 LEU CD1 C 27.1550 0.4 1 182 18 18 LEU CD2 C 23.3670 0.4 1 183 18 18 LEU N N 119.4900 0.4 1 184 19 19 SER H H 7.7980 0.04 1 185 19 19 SER HA H 3.7740 0.04 1 186 19 19 SER HB2 H 3.3250 0.04 2 187 19 19 SER HB3 H 3.5800 0.04 2 188 19 19 SER CA C 61.7200 0.4 1 189 19 19 SER CB C 62.9330 0.4 1 190 19 19 SER N N 112.0410 0.4 1 191 20 20 LEU H H 7.6890 0.04 1 192 20 20 LEU HA H 4.0380 0.04 1 193 20 20 LEU HB2 H 1.4040 0.04 2 194 20 20 LEU HB3 H 1.8860 0.04 2 195 20 20 LEU HG H 1.7400 0.04 1 196 20 20 LEU HD1 H 0.7960 0.04 2 197 20 20 LEU HD2 H 0.8180 0.04 2 198 20 20 LEU CA C 58.0480 0.4 1 199 20 20 LEU CB C 41.8590 0.4 1 200 20 20 LEU CG C 26.6820 0.4 1 201 20 20 LEU CD1 C 25.2610 0.4 1 202 20 20 LEU CD2 C 23.1610 0.4 1 203 20 20 LEU N N 120.7100 0.4 1 204 21 21 ASP H H 8.5640 0.04 1 205 21 21 ASP HA H 4.3030 0.04 1 206 21 21 ASP HB2 H 2.3800 0.04 2 207 21 21 ASP HB3 H 2.8020 0.04 2 208 21 21 ASP CA C 57.9120 0.4 1 209 21 21 ASP CB C 40.4000 0.4 1 210 21 21 ASP N N 120.9740 0.4 1 211 22 22 ILE H H 8.6360 0.04 1 212 22 22 ILE HA H 3.6500 0.04 1 213 22 22 ILE HB H 2.0580 0.04 1 214 22 22 ILE HG12 H 1.0720 0.04 1 215 22 22 ILE HG13 H 2.0500 0.04 1 216 22 22 ILE HG2 H 0.9500 0.04 1 217 22 22 ILE HD1 H 0.9850 0.04 1 218 22 22 ILE CA C 65.6150 0.4 1 219 22 22 ILE CB C 37.8080 0.4 1 220 22 22 ILE CG1 C 31.6500 0.4 1 221 22 22 ILE CG2 C 17.5930 0.4 1 222 22 22 ILE CD1 C 14.3900 0.4 1 223 22 22 ILE N N 120.0660 0.4 1 224 23 23 ASN H H 7.3800 0.04 1 225 23 23 ASN HA H 4.5700 0.04 1 226 23 23 ASN HB3 H 2.9810 0.04 2 227 23 23 ASN HD21 H 7.5540 0.04 2 228 23 23 ASN HD22 H 6.9350 0.04 2 229 23 23 ASN CA C 55.3570 0.4 1 230 23 23 ASN CB C 38.9000 0.4 1 231 23 23 ASN N N 115.1210 0.4 1 232 23 23 ASN ND2 N 111.2700 0.4 1 233 24 24 LYS H H 7.5970 0.04 1 234 24 24 LYS HA H 4.3280 0.04 1 235 24 24 LYS HB2 H 1.9900 0.04 2 236 24 24 LYS HB3 H 2.0580 0.04 2 237 24 24 LYS HG2 H 1.4700 0.04 2 238 24 24 LYS HG3 H 1.7210 0.04 2 239 24 24 LYS HD2 H 1.6750 0.04 2 240 24 24 LYS HD3 H 1.7540 0.04 2 241 24 24 LYS HE2 H 2.8830 0.04 2 242 24 24 LYS HE3 H 2.9740 0.04 2 243 24 24 LYS CA C 56.5190 0.4 1 244 24 24 LYS CB C 33.7230 0.4 1 245 24 24 LYS CG C 25.2690 0.4 1 246 24 24 LYS CD C 29.7000 0.4 1 247 24 24 LYS CE C 42.0690 0.4 1 248 24 24 LYS N N 117.4270 0.4 1 249 25 25 LEU H H 7.5570 0.04 1 250 25 25 LEU HA H 4.3440 0.04 1 251 25 25 LEU HB2 H 1.3730 0.04 2 252 25 25 LEU HB3 H 2.0060 0.04 2 253 25 25 LEU HG H 2.1200 0.04 1 254 25 25 LEU HD1 H 1.0270 0.04 2 255 25 25 LEU HD2 H 0.8440 0.04 2 256 25 25 LEU CA C 53.6440 0.4 1 257 25 25 LEU CB C 41.5920 0.4 1 258 25 25 LEU CG C 26.4230 0.4 1 259 25 25 LEU CD1 C 26.8670 0.4 1 260 25 25 LEU CD2 C 23.6360 0.4 1 261 25 25 LEU N N 120.3430 0.4 1 262 26 26 PRO HA H 4.6300 0.04 1 263 26 26 PRO HB2 H 2.0850 0.04 2 264 26 26 PRO HB3 H 2.5100 0.04 2 265 26 26 PRO HG2 H 2.0490 0.04 2 266 26 26 PRO HG3 H 2.1900 0.04 2 267 26 26 PRO HD2 H 3.4100 0.04 2 268 26 26 PRO HD3 H 3.9500 0.04 2 269 26 26 PRO CA C 62.4000 0.4 1 270 26 26 PRO CB C 32.8300 0.4 1 271 26 26 PRO CG C 28.0380 0.4 1 272 26 26 PRO CD C 50.5560 0.4 1 273 27 27 GLY H H 8.9800 0.04 1 274 27 27 GLY HA2 H 3.7830 0.04 2 275 27 27 GLY HA3 H 4.1100 0.04 2 276 27 27 GLY CA C 48.0900 0.4 1 277 27 27 GLY N N 109.5120 0.4 1 278 28 28 GLU H H 9.4620 0.04 1 279 28 28 GLU HA H 4.3260 0.04 1 280 28 28 GLU HB2 H 2.1100 0.04 2 281 28 28 GLU HB3 H 2.1700 0.04 2 282 28 28 GLU HG2 H 2.2800 0.04 2 283 28 28 GLU HG3 H 2.3570 0.04 2 284 28 28 GLU CA C 59.2000 0.4 1 285 28 28 GLU CB C 28.9500 0.4 1 286 28 28 GLU CG C 36.3060 0.4 1 287 28 28 GLU N N 119.3650 0.4 1 288 29 29 LYS H H 7.8560 0.04 1 289 29 29 LYS HA H 4.6450 0.04 1 290 29 29 LYS HB2 H 1.9800 0.04 2 291 29 29 LYS HB3 H 2.4210 0.04 2 292 29 29 LYS HG2 H 1.5200 0.04 2 293 29 29 LYS HG3 H 1.5900 0.04 2 294 29 29 LYS HD2 H 1.7600 0.04 2 295 29 29 LYS HD3 H 1.8200 0.04 2 296 29 29 LYS HE2 H 2.9850 0.04 2 297 29 29 LYS HE3 H 3.0810 0.04 2 298 29 29 LYS CA C 56.0000 0.4 1 299 29 29 LYS CB C 33.0700 0.4 1 300 29 29 LYS CG C 25.7350 0.4 1 301 29 29 LYS CD C 28.2500 0.4 1 302 29 29 LYS CE C 42.5400 0.4 1 303 29 29 LYS N N 116.4700 0.4 1 304 30 30 LEU H H 7.9630 0.04 1 305 30 30 LEU HA H 4.1680 0.04 1 306 30 30 LEU HB2 H 1.6200 0.04 2 307 30 30 LEU HB3 H 1.8950 0.04 2 308 30 30 LEU HG H 1.7200 0.04 1 309 30 30 LEU HD1 H 0.9740 0.04 2 310 30 30 LEU HD2 H 0.9460 0.04 2 311 30 30 LEU CA C 57.9700 0.4 1 312 30 30 LEU CB C 42.0700 0.4 1 313 30 30 LEU CG C 27.2540 0.4 1 314 30 30 LEU CD1 C 24.6000 0.4 1 315 30 30 LEU CD2 C 24.0660 0.4 1 316 30 30 LEU N N 121.7300 0.4 1 317 31 31 GLY H H 8.3200 0.04 1 318 31 31 GLY HA2 H 3.7200 0.04 2 319 31 31 GLY HA3 H 3.9770 0.04 2 320 31 31 GLY CA C 47.4200 0.4 1 321 31 31 GLY N N 127.7300 0.4 1 322 32 32 ARG H H 7.5340 0.04 1 323 32 32 ARG HA H 4.0700 0.04 1 324 32 32 ARG HB2 H 1.6050 0.04 2 325 32 32 ARG HB3 H 1.8250 0.04 2 326 32 32 ARG HG2 H 1.2720 0.04 2 327 32 32 ARG HG3 H 1.3630 0.04 2 328 32 32 ARG HD2 H 2.9910 0.04 2 329 32 32 ARG HD3 H 3.0900 0.04 2 330 32 32 ARG CA C 57.6500 0.4 1 331 32 32 ARG CB C 29.2800 0.4 1 332 32 32 ARG CG C 26.6800 0.4 1 333 32 32 ARG CD C 42.5430 0.4 1 334 32 32 ARG N N 120.2010 0.4 1 335 33 33 VAL H H 7.5100 0.04 1 336 33 33 VAL HA H 3.3370 0.04 1 337 33 33 VAL HB H 2.6700 0.04 1 338 33 33 VAL HG1 H 1.1620 0.04 2 339 33 33 VAL HG2 H 0.9010 0.04 2 340 33 33 VAL CA C 67.0500 0.4 1 341 33 33 VAL CB C 31.2300 0.4 1 342 33 33 VAL CG1 C 23.5570 0.4 1 343 33 33 VAL CG2 C 21.1010 0.4 1 344 33 33 VAL N N 119.2930 0.4 1 345 34 34 VAL H H 7.6330 0.04 1 346 34 34 VAL HA H 3.3550 0.04 1 347 34 34 VAL HB H 2.1870 0.04 1 348 34 34 VAL HG1 H 0.9570 0.04 2 349 34 34 VAL HG2 H 0.8620 0.04 2 350 34 34 VAL CA C 67.1000 0.4 1 351 34 34 VAL CB C 31.5900 0.4 1 352 34 34 VAL CG1 C 22.7400 0.4 1 353 34 34 VAL CG2 C 21.5710 0.4 1 354 34 34 VAL N N 116.6010 0.4 1 355 35 35 HIS H H 7.7410 0.04 1 356 35 35 HIS HA H 4.3200 0.04 1 357 35 35 HIS HB2 H 3.1700 0.04 2 358 35 35 HIS HB3 H 3.1700 0.04 2 359 35 35 HIS HD2 H 6.8680 0.04 1 360 35 35 HIS HE1 H 7.9100 0.04 1 361 35 35 HIS CA C 60.1100 0.4 1 362 35 35 HIS CB C 30.3200 0.4 1 363 35 35 HIS CD2 C 119.7900 0.4 1 364 35 35 HIS CE1 C 138.1600 0.4 1 365 35 35 HIS N N 118.5910 0.4 1 366 36 36 ILE H H 8.4640 0.04 1 367 36 36 ILE HA H 3.4400 0.04 1 368 36 36 ILE HB H 1.8870 0.04 1 369 36 36 ILE HG12 H 0.9600 0.04 1 370 36 36 ILE HG13 H 1.7410 0.04 1 371 36 36 ILE HG2 H 0.7500 0.04 1 372 36 36 ILE HD1 H 0.5420 0.04 1 373 36 36 ILE CA C 66.1600 0.4 1 374 36 36 ILE CB C 38.2900 0.4 1 375 36 36 ILE CG1 C 29.5300 0.4 1 376 36 36 ILE CG2 C 17.1060 0.4 1 377 36 36 ILE CD1 C 14.1700 0.4 1 378 36 36 ILE N N 121.4760 0.4 1 379 37 37 ILE H H 7.6910 0.04 1 380 37 37 ILE HA H 3.4140 0.04 1 381 37 37 ILE HB H 1.8510 0.04 1 382 37 37 ILE HG12 H 0.8280 0.04 1 383 37 37 ILE HG13 H 1.8160 0.04 1 384 37 37 ILE HG2 H 0.8210 0.04 1 385 37 37 ILE HD1 H 0.7300 0.04 1 386 37 37 ILE CA C 66.6300 0.4 1 387 37 37 ILE CB C 38.3000 0.4 1 388 37 37 ILE CG1 C 29.9900 0.4 1 389 37 37 ILE CG2 C 18.0600 0.4 1 390 37 37 ILE CD1 C 14.7200 0.4 1 391 37 37 ILE N N 117.5000 0.4 1 392 38 38 GLN H H 8.7300 0.04 1 393 38 38 GLN HA H 3.8670 0.04 1 394 38 38 GLN HB2 H 1.9400 0.04 2 395 38 38 GLN HB3 H 2.0800 0.04 2 396 38 38 GLN HG2 H 2.2100 0.04 2 397 38 38 GLN HG3 H 2.5480 0.04 2 398 38 38 GLN HE21 H 7.2610 0.04 2 399 38 38 GLN HE22 H 6.5500 0.04 2 400 38 38 GLN CA C 59.8500 0.4 1 401 38 38 GLN CB C 29.2000 0.4 1 402 38 38 GLN CG C 35.3760 0.4 1 403 38 38 GLN N N 115.5400 0.4 1 404 38 38 GLN NE2 N 110.7570 0.4 1 405 39 39 SER H H 7.9600 0.04 1 406 39 39 SER HA H 4.1490 0.04 1 407 39 39 SER HB2 H 3.6750 0.04 2 408 39 39 SER HB3 H 3.8240 0.04 1 409 39 39 SER CA C 60.6960 0.4 1 410 39 39 SER CB C 63.5350 0.4 1 411 39 39 SER N N 110.6860 0.4 1 412 40 40 ARG H H 7.4720 0.04 1 413 40 40 ARG HA H 4.3620 0.04 1 414 40 40 ARG HB2 H 1.8430 0.04 2 415 40 40 ARG HB3 H 2.0490 0.04 2 416 40 40 ARG HG2 H 1.7040 0.04 2 417 40 40 ARG HG3 H 1.8220 0.04 2 418 40 40 ARG HD3 H 3.0950 0.04 2 419 40 40 ARG CA C 56.2250 0.4 1 420 40 40 ARG CB C 33.1600 0.4 1 421 40 40 ARG CG C 27.8040 0.4 1 422 40 40 ARG CD C 42.3930 0.4 1 423 40 40 ARG N N 118.3250 0.4 1 424 41 41 GLU H H 7.7800 0.04 1 425 41 41 GLU HA H 4.8750 0.04 1 426 41 41 GLU HB2 H 1.9360 0.04 2 427 41 41 GLU HB3 H 2.0310 0.04 2 428 41 41 GLU HG2 H 2.2000 0.04 2 429 41 41 GLU HG3 H 2.2490 0.04 2 430 41 41 GLU CA C 53.2500 0.4 1 431 41 41 GLU CB C 29.0700 0.4 1 432 41 41 GLU CG C 35.6780 0.4 1 433 41 41 GLU N N 118.2790 0.4 1 434 42 42 PRO HA H 4.4200 0.04 1 435 42 42 PRO HB2 H 1.9910 0.04 2 436 42 42 PRO HB3 H 2.3610 0.04 2 437 42 42 PRO HG3 H 2.0150 0.04 2 438 42 42 PRO HD2 H 3.5850 0.04 2 439 42 42 PRO HD3 H 3.7800 0.04 2 440 42 42 PRO CA C 64.7300 0.4 1 441 42 42 PRO CB C 32.3030 0.4 1 442 42 42 PRO CG C 27.7770 0.4 1 443 42 42 PRO CD C 50.8800 0.4 1 444 43 43 SER H H 8.3740 0.04 1 445 43 43 SER HA H 4.4080 0.04 1 446 43 43 SER HB2 H 3.9100 0.04 2 447 43 43 SER HB3 H 3.9610 0.04 2 448 43 43 SER CA C 60.0350 0.4 1 449 43 43 SER CB C 63.2400 0.4 1 450 43 43 SER N N 112.0400 0.4 1 451 44 44 LEU H H 7.9680 0.04 1 452 44 44 LEU HA H 4.4300 0.04 1 453 44 44 LEU HB2 H 1.6300 0.04 2 454 44 44 LEU HB3 H 1.6860 0.04 2 455 44 44 LEU HG H 1.6760 0.04 1 456 44 44 LEU HD1 H 0.8510 0.04 2 457 44 44 LEU HD2 H 0.8520 0.04 2 458 44 44 LEU CA C 54.5600 0.4 1 459 44 44 LEU CB C 42.3600 0.4 1 460 44 44 LEU CG C 26.9180 0.4 1 461 44 44 LEU CD1 C 25.9710 0.4 1 462 44 44 LEU CD2 C 23.1310 0.4 1 463 44 44 LEU N N 121.6000 0.4 1 464 45 45 LYS H H 7.7700 0.04 1 465 45 45 LYS HA H 4.2000 0.04 1 466 45 45 LYS HB2 H 1.7950 0.04 2 467 45 45 LYS HB3 H 1.8270 0.04 2 468 45 45 LYS HG3 H 1.4230 0.04 2 469 45 45 LYS HD3 H 1.6600 0.04 2 470 45 45 LYS HE3 H 2.9700 0.04 2 471 45 45 LYS CA C 58.5000 0.4 1 472 45 45 LYS CB C 33.1700 0.4 1 473 45 45 LYS CG C 24.7800 0.4 1 474 45 45 LYS CD C 28.9600 0.4 1 475 45 45 LYS CE C 42.3000 0.4 1 476 45 45 LYS N N 121.4000 0.4 1 477 46 46 ASN H H 8.3800 0.04 1 478 46 46 ASN HA H 4.8410 0.04 1 479 46 46 ASN HB2 H 2.7450 0.04 2 480 46 46 ASN HB3 H 2.8950 0.04 2 481 46 46 ASN HD21 H 7.6020 0.04 2 482 46 46 ASN HD22 H 6.9460 0.04 2 483 46 46 ASN CA C 53.4000 0.4 1 484 46 46 ASN CB C 38.9400 0.4 1 485 46 46 ASN N N 116.1000 0.4 1 486 46 46 ASN ND2 N 112.5500 0.4 1 487 47 47 SER H H 7.8200 0.04 1 488 47 47 SER HA H 4.3900 0.04 1 489 47 47 SER HB2 H 3.7600 0.04 2 490 47 47 SER HB3 H 3.8500 0.04 2 491 47 47 SER CA C 59.1200 0.4 1 492 47 47 SER CB C 64.1300 0.4 1 493 47 47 SER N N 115.7660 0.4 1 494 48 48 ASN H H 8.6500 0.04 1 495 48 48 ASN HA H 4.9800 0.04 1 496 48 48 ASN HB2 H 2.7630 0.04 2 497 48 48 ASN HB3 H 3.0150 0.04 2 498 48 48 ASN HD21 H 7.7250 0.04 2 499 48 48 ASN HD22 H 7.1020 0.04 2 500 48 48 ASN CA C 51.4500 0.4 1 501 48 48 ASN CB C 39.2800 0.4 1 502 48 48 ASN N N 122.0620 0.4 1 503 48 48 ASN ND2 N 112.8100 0.4 1 504 49 49 PRO HA H 4.2900 0.04 1 505 49 49 PRO HB2 H 1.9870 0.04 2 506 49 49 PRO HB3 H 2.2620 0.04 2 507 49 49 PRO HG3 H 2.0200 0.04 2 508 49 49 PRO HD2 H 3.8290 0.04 2 509 49 49 PRO HD3 H 3.8760 0.04 2 510 49 49 PRO CA C 64.8000 0.4 1 511 49 49 PRO CB C 32.0500 0.4 1 512 49 49 PRO CG C 27.2600 0.4 1 513 49 49 PRO CD C 51.0650 0.4 1 514 50 50 ASP H H 8.1330 0.04 1 515 50 50 ASP HA H 4.6020 0.04 1 516 50 50 ASP HB2 H 2.6390 0.04 2 517 50 50 ASP HB3 H 2.7590 0.04 2 518 50 50 ASP CA C 55.1000 0.4 1 519 50 50 ASP CB C 41.6000 0.4 1 520 50 50 ASP N N 114.7570 0.4 1 521 51 51 GLU H H 7.7390 0.04 1 522 51 51 GLU HA H 4.3900 0.04 1 523 51 51 GLU HB2 H 1.8620 0.04 2 524 51 51 GLU HB3 H 2.0600 0.04 2 525 51 51 GLU HG3 H 2.0500 0.04 2 526 51 51 GLU CA C 55.7040 0.4 1 527 51 51 GLU CB C 30.0680 0.4 1 528 51 51 GLU CG C 36.3800 0.4 1 529 51 51 GLU N N 117.6300 0.4 1 530 52 52 ILE H H 7.6200 0.04 1 531 52 52 ILE HA H 4.3400 0.04 1 532 52 52 ILE HB H 1.7600 0.04 1 533 52 52 ILE HG12 H 1.0630 0.04 1 534 52 52 ILE HG13 H 1.5040 0.04 1 535 52 52 ILE HG2 H 0.7720 0.04 1 536 52 52 ILE HD1 H 0.8170 0.04 1 537 52 52 ILE CA C 60.3500 0.4 1 538 52 52 ILE CB C 40.4200 0.4 1 539 52 52 ILE CG1 C 27.8400 0.4 1 540 52 52 ILE CG2 C 17.2600 0.4 1 541 52 52 ILE CD1 C 14.4200 0.4 1 542 52 52 ILE N N 120.3250 0.4 1 543 53 53 GLU H H 8.3360 0.04 1 544 53 53 GLU HA H 4.7430 0.04 1 545 53 53 GLU HB2 H 1.8080 0.04 2 546 53 53 GLU HB3 H 1.8900 0.04 2 547 53 53 GLU HG2 H 1.9020 0.04 2 548 53 53 GLU HG3 H 2.0200 0.04 2 549 53 53 GLU CA C 55.0400 0.4 1 550 53 53 GLU CB C 31.8200 0.4 1 551 53 53 GLU CG C 37.3800 0.4 1 552 53 53 GLU N N 126.7470 0.4 1 553 54 54 ILE H H 8.5580 0.04 1 554 54 54 ILE HA H 3.6850 0.04 1 555 54 54 ILE HB H 1.5030 0.04 1 556 54 54 ILE HG12 H 0.6600 0.04 1 557 54 54 ILE HG13 H 1.4300 0.04 1 558 54 54 ILE HG2 H 0.0100 0.04 1 559 54 54 ILE HD1 H 0.6150 0.04 1 560 54 54 ILE CA C 61.3000 0.4 1 561 54 54 ILE CB C 38.8000 0.4 1 562 54 54 ILE CG1 C 27.0130 0.4 1 563 54 54 ILE CG2 C 17.2600 0.4 1 564 54 54 ILE CD1 C 13.7130 0.4 1 565 54 54 ILE N N 124.6400 0.4 1 566 55 55 ASP H H 8.5810 0.04 1 567 55 55 ASP HA H 4.8830 0.04 1 568 55 55 ASP HB2 H 2.2840 0.04 2 569 55 55 ASP HB3 H 2.9870 0.04 2 570 55 55 ASP CA C 52.0190 0.4 1 571 55 55 ASP CB C 41.2410 0.4 1 572 55 55 ASP N N 126.3830 0.4 1 573 56 56 PHE H H 8.7500 0.04 1 574 56 56 PHE HA H 3.8930 0.04 1 575 56 56 PHE HB3 H 3.0000 0.04 2 576 56 56 PHE HD1 H 7.1900 0.04 3 577 56 56 PHE HE1 H 7.1700 0.04 3 578 56 56 PHE HZ H 6.9970 0.04 1 579 56 56 PHE CA C 61.0600 0.4 1 580 56 56 PHE CB C 38.8200 0.4 1 581 56 56 PHE CD1 C 131.6000 0.4 3 582 56 56 PHE CE1 C 130.8900 0.4 3 583 56 56 PHE CZ C 128.6640 0.4 1 584 56 56 PHE N N 123.1360 0.4 1 585 57 57 GLU H H 8.4650 0.04 1 586 57 57 GLU HA H 4.3890 0.04 1 587 57 57 GLU HB2 H 2.1650 0.04 2 588 57 57 GLU HB3 H 2.2610 0.04 2 589 57 57 GLU HG2 H 2.4350 0.04 2 590 57 57 GLU HG3 H 2.5120 0.04 2 591 57 57 GLU CA C 57.2500 0.4 1 592 57 57 GLU CB C 29.6000 0.4 1 593 57 57 GLU CG C 36.4550 0.4 1 594 57 57 GLU N N 114.2100 0.4 1 595 58 58 THR H H 7.5130 0.04 1 596 58 58 THR HA H 4.5160 0.04 1 597 58 58 THR HB H 4.3760 0.04 1 598 58 58 THR HG2 H 1.1380 0.04 1 599 58 58 THR CA C 61.4500 0.4 1 600 58 58 THR CB C 69.8400 0.4 1 601 58 58 THR CG2 C 21.7820 0.4 1 602 58 58 THR N N 128.2290 0.4 1 603 59 59 LEU H H 6.7700 0.04 1 604 59 59 LEU HA H 4.3920 0.04 1 605 59 59 LEU HB2 H 1.3010 0.04 2 606 59 59 LEU HB3 H 1.5840 0.04 2 607 59 59 LEU HG H 1.9110 0.04 1 608 59 59 LEU HD1 H 0.6250 0.04 2 609 59 59 LEU HD2 H 0.8070 0.04 2 610 59 59 LEU CA C 54.3500 0.4 1 611 59 59 LEU CB C 43.5000 0.4 1 612 59 59 LEU CG C 26.4370 0.4 1 613 59 59 LEU CD1 C 26.1740 0.4 1 614 59 59 LEU CD2 C 23.6000 0.4 1 615 59 59 LEU N N 120.4550 0.4 1 616 60 60 LYS H H 10.0700 0.04 1 617 60 60 LYS HA H 4.4500 0.04 1 618 60 60 LYS HB2 H 1.8640 0.04 2 619 60 60 LYS HB3 H 2.0400 0.04 2 620 60 60 LYS HG2 H 1.6940 0.04 2 621 60 60 LYS HG3 H 2.0600 0.04 2 622 60 60 LYS HD2 H 1.7080 0.04 2 623 60 60 LYS HD3 H 1.8240 0.04 2 624 60 60 LYS HE3 H 3.0710 0.04 2 625 60 60 LYS CA C 55.8060 0.4 1 626 60 60 LYS CB C 32.1050 0.4 1 627 60 60 LYS CG C 25.6460 0.4 1 628 60 60 LYS CD C 29.5950 0.4 1 629 60 60 LYS CE C 42.3800 0.4 1 630 60 60 LYS N N 123.2660 0.4 1 631 61 61 PRO HA H 4.1830 0.04 1 632 61 61 PRO HB2 H 1.9560 0.04 2 633 61 61 PRO HB3 H 2.1340 0.04 2 634 61 61 PRO HG2 H 2.1350 0.04 2 635 61 61 PRO HG3 H 2.2720 0.04 2 636 61 61 PRO HD2 H 3.9100 0.04 2 637 61 61 PRO HD3 H 4.0200 0.04 2 638 61 61 PRO CA C 66.4200 0.4 1 639 61 61 PRO CB C 32.1100 0.4 1 640 61 61 PRO CG C 27.9690 0.4 1 641 61 61 PRO CD C 50.5600 0.4 1 642 62 62 SER H H 8.5820 0.04 1 643 62 62 SER HA H 4.3340 0.04 1 644 62 62 SER HB2 H 3.9600 0.04 2 645 62 62 SER HB3 H 4.0300 0.04 2 646 62 62 SER CA C 60.7200 0.4 1 647 62 62 SER CB C 61.9600 0.4 1 648 62 62 SER N N 109.6010 0.4 1 649 63 63 THR H H 7.4240 0.04 1 650 63 63 THR HA H 3.8370 0.04 1 651 63 63 THR HB H 4.5150 0.04 1 652 63 63 THR HG2 H 1.1900 0.04 1 653 63 63 THR CA C 65.9600 0.4 1 654 63 63 THR CB C 67.3500 0.4 1 655 63 63 THR CG2 C 24.5510 0.4 1 656 63 63 THR N N 122.1150 0.4 1 657 64 64 LEU H H 7.9430 0.04 1 658 64 64 LEU HA H 3.8500 0.04 1 659 64 64 LEU HB2 H 1.7250 0.04 2 660 64 64 LEU HB3 H 2.0600 0.04 2 661 64 64 LEU HG H 1.6300 0.04 1 662 64 64 LEU HD1 H 1.0110 0.04 2 663 64 64 LEU HD2 H 0.9510 0.04 2 664 64 64 LEU CA C 58.7200 0.4 1 665 64 64 LEU CB C 41.1220 0.4 1 666 64 64 LEU CG C 26.9640 0.4 1 667 64 64 LEU CD1 C 26.4220 0.4 1 668 64 64 LEU CD2 C 24.5510 0.4 1 669 64 64 LEU N N 120.3890 0.4 1 670 65 65 ARG H H 8.3700 0.04 1 671 65 65 ARG HA H 4.1920 0.04 1 672 65 65 ARG HB2 H 1.9700 0.04 2 673 65 65 ARG HB3 H 2.0820 0.04 2 674 65 65 ARG HG2 H 1.8200 0.04 2 675 65 65 ARG HG3 H 1.8730 0.04 2 676 65 65 ARG HD2 H 3.1390 0.04 2 677 65 65 ARG HD3 H 3.1730 0.04 2 678 65 65 ARG CA C 57.8500 0.4 1 679 65 65 ARG CB C 29.2400 0.4 1 680 65 65 ARG CG C 26.4620 0.4 1 681 65 65 ARG CD C 42.7800 0.4 1 682 65 65 ARG N N 115.3810 0.4 1 683 66 66 GLU H H 7.8910 0.04 1 684 66 66 GLU HA H 4.2370 0.04 1 685 66 66 GLU HB2 H 2.0650 0.04 2 686 66 66 GLU HB3 H 2.1490 0.04 2 687 66 66 GLU HG3 H 2.2860 0.04 2 688 66 66 GLU CA C 59.7450 0.4 1 689 66 66 GLU CB C 29.0200 0.4 1 690 66 66 GLU CG C 35.9200 0.4 1 691 66 66 GLU N N 122.2540 0.4 1 692 67 67 LEU H H 8.5010 0.04 1 693 67 67 LEU HA H 4.1580 0.04 1 694 67 67 LEU HB2 H 1.4290 0.04 2 695 67 67 LEU HB3 H 2.3130 0.04 2 696 67 67 LEU HG H 1.9760 0.04 1 697 67 67 LEU HD1 H 0.8680 0.04 2 698 67 67 LEU HD2 H 0.9940 0.04 2 699 67 67 LEU CA C 58.1860 0.4 1 700 67 67 LEU CB C 42.9200 0.4 1 701 67 67 LEU CG C 26.6800 0.4 1 702 67 67 LEU CD1 C 25.7300 0.4 1 703 67 67 LEU CD2 C 24.9800 0.4 1 704 67 67 LEU N N 119.5470 0.4 1 705 68 68 GLU H H 8.6470 0.04 1 706 68 68 GLU HA H 3.8400 0.04 1 707 68 68 GLU HB2 H 1.9520 0.04 2 708 68 68 GLU HB3 H 2.4280 0.04 2 709 68 68 GLU HG2 H 2.1270 0.04 2 710 68 68 GLU HG3 H 2.2450 0.04 2 711 68 68 GLU CA C 59.9820 0.4 1 712 68 68 GLU CB C 30.3900 0.4 1 713 68 68 GLU CG C 36.1800 0.4 1 714 68 68 GLU N N 119.9400 0.4 1 715 69 69 ARG H H 8.1300 0.04 1 716 69 69 ARG HA H 4.0200 0.04 1 717 69 69 ARG HB2 H 1.9590 0.04 2 718 69 69 ARG HB3 H 2.0590 0.04 2 719 69 69 ARG HG2 H 1.6200 0.04 2 720 69 69 ARG HG3 H 1.9150 0.04 2 721 69 69 ARG HD2 H 3.2500 0.04 2 722 69 69 ARG HD3 H 3.3180 0.04 2 723 69 69 ARG CA C 60.0600 0.4 1 724 69 69 ARG CB C 30.5800 0.4 1 725 69 69 ARG CG C 28.0380 0.4 1 726 69 69 ARG CD C 43.6380 0.4 1 727 69 69 ARG N N 119.7470 0.4 1 728 70 70 TYR H H 8.1740 0.04 1 729 70 70 TYR HA H 4.3410 0.04 1 730 70 70 TYR HB2 H 2.9580 0.04 2 731 70 70 TYR HB3 H 3.3760 0.04 2 732 70 70 TYR HD2 H 6.9480 0.04 3 733 70 70 TYR HE2 H 6.7400 0.04 3 734 70 70 TYR CA C 61.6100 0.4 1 735 70 70 TYR CB C 38.4560 0.4 1 736 70 70 TYR CD2 C 132.5200 0.4 3 737 70 70 TYR CE2 C 118.4400 0.4 3 738 70 70 TYR N N 120.1220 0.4 1 739 71 71 VAL H H 9.2630 0.04 1 740 71 71 VAL HA H 3.2240 0.04 1 741 71 71 VAL HB H 2.1440 0.04 1 742 71 71 VAL HG1 H 1.1600 0.04 2 743 71 71 VAL HG2 H 0.9300 0.04 2 744 71 71 VAL CA C 67.5500 0.4 1 745 71 71 VAL CB C 31.5200 0.4 1 746 71 71 VAL CG1 C 23.9640 0.4 1 747 71 71 VAL CG2 C 22.4200 0.4 1 748 71 71 VAL N N 120.3870 0.4 1 749 72 72 THR H H 8.4140 0.04 1 750 72 72 THR HA H 3.7980 0.04 1 751 72 72 THR HB H 4.2320 0.04 1 752 72 72 THR HG2 H 1.2290 0.04 1 753 72 72 THR CA C 67.0950 0.4 1 754 72 72 THR CB C 68.6250 0.4 1 755 72 72 THR CG2 C 21.8600 0.4 1 756 72 72 THR N N 114.7980 0.4 1 757 73 73 SER H H 7.6170 0.04 1 758 73 73 SER HA H 4.2350 0.04 1 759 73 73 SER HB3 H 4.0230 0.04 2 760 73 73 SER CA C 61.3050 0.4 1 761 73 73 SER CB C 62.9440 0.4 1 762 73 73 SER N N 116.0880 0.4 1 763 74 74 CYS H H 7.6340 0.04 1 764 74 74 CYS HA H 4.1590 0.04 1 765 74 74 CYS HB2 H 2.4200 0.04 2 766 74 74 CYS HB3 H 2.8630 0.04 2 767 74 74 CYS CA C 62.1200 0.4 1 768 74 74 CYS CB C 27.8400 0.4 1 769 74 74 CYS N N 118.0700 0.4 1 770 75 75 LEU H H 7.7740 0.04 1 771 75 75 LEU HA H 4.2840 0.04 1 772 75 75 LEU HB2 H 1.5170 0.04 2 773 75 75 LEU HB3 H 1.6770 0.04 2 774 75 75 LEU HG H 1.6750 0.04 1 775 75 75 LEU HD1 H 0.8050 0.04 2 776 75 75 LEU HD2 H 0.7610 0.04 2 777 75 75 LEU CA C 55.7000 0.4 1 778 75 75 LEU CB C 42.3000 0.4 1 779 75 75 LEU CG C 26.9180 0.4 1 780 75 75 LEU CD1 C 25.7350 0.4 1 781 75 75 LEU CD2 C 22.6400 0.4 1 782 75 75 LEU N N 118.0040 0.4 1 783 76 76 ARG H H 7.8380 0.04 1 784 76 76 ARG HA H 4.2260 0.04 1 785 76 76 ARG HB3 H 1.8600 0.04 2 786 76 76 ARG HG3 H 1.6500 0.04 2 787 76 76 ARG HD3 H 3.1700 0.04 2 788 76 76 ARG CA C 57.1500 0.4 1 789 76 76 ARG CB C 30.2700 0.4 1 790 76 76 ARG CG C 27.3660 0.4 1 791 76 76 ARG CD C 43.5240 0.4 1 792 76 76 ARG N N 118.7200 0.4 1 793 77 77 LYS H H 7.9760 0.04 1 794 77 77 LYS HA H 4.2500 0.04 1 795 77 77 LYS HB2 H 1.7450 0.04 2 796 77 77 LYS HB3 H 1.8260 0.04 2 797 77 77 LYS HG3 H 1.4400 0.04 2 798 77 77 LYS HD3 H 1.6980 0.04 2 799 77 77 LYS HE3 H 2.9680 0.04 2 800 77 77 LYS CA C 56.4800 0.4 1 801 77 77 LYS CB C 33.1900 0.4 1 802 77 77 LYS CG C 24.7880 0.4 1 803 77 77 LYS CD C 29.4300 0.4 1 804 77 77 LYS N N 120.4680 0.4 1 805 78 78 LYS H H 8.2070 0.04 1 806 78 78 LYS HA H 4.2600 0.04 1 807 78 78 LYS HB3 H 1.7600 0.04 2 808 78 78 LYS HG3 H 1.4670 0.04 2 809 78 78 LYS HD3 H 1.7010 0.04 2 810 78 78 LYS HE3 H 2.9700 0.04 2 811 78 78 LYS CA C 56.5500 0.4 1 812 78 78 LYS CB C 33.2100 0.4 1 813 78 78 LYS CG C 25.0250 0.4 1 814 78 78 LYS CD C 29.2860 0.4 1 815 78 78 LYS N N 121.8500 0.4 1 816 79 79 ARG H H 8.3800 0.04 1 817 79 79 ARG HA H 4.3000 0.04 1 818 79 79 ARG HB2 H 1.7420 0.04 2 819 79 79 ARG HB3 H 1.8200 0.04 2 820 79 79 ARG HG3 H 1.6270 0.04 2 821 79 79 ARG HD3 H 3.1730 0.04 2 822 79 79 ARG CA C 56.3100 0.4 1 823 79 79 ARG CB C 31.1100 0.4 1 824 79 79 ARG CG C 27.6300 0.4 1 825 79 79 ARG CD C 43.4000 0.4 1 826 79 79 ARG N N 122.4500 0.4 1 827 80 80 LYS H H 8.4240 0.04 1 828 80 80 LYS HA H 4.5820 0.04 1 829 80 80 LYS HB3 H 1.7200 0.04 2 830 80 80 LYS HG3 H 1.5800 0.04 2 831 80 80 LYS HE3 H 2.9950 0.04 2 832 80 80 LYS CA C 54.6400 0.4 1 833 80 80 LYS CB C 32.6000 0.4 1 834 80 80 LYS CG C 27.3300 0.4 1 835 80 80 LYS CD C 29.2000 0.4 1 836 80 80 LYS N N 123.9800 0.4 1 837 81 81 PRO HA H 4.4080 0.04 1 838 81 81 PRO HB2 H 1.9360 0.04 2 839 81 81 PRO HB3 H 2.3050 0.04 2 840 81 81 PRO HG3 H 2.0070 0.04 2 841 81 81 PRO HD2 H 3.6570 0.04 2 842 81 81 PRO HD3 H 3.8290 0.04 2 843 81 81 PRO CA C 63.3600 0.4 1 844 81 81 PRO CB C 32.1600 0.4 1 845 81 81 PRO CG C 27.7800 0.4 1 846 81 81 PRO CD C 50.8200 0.4 1 847 82 82 GLN H H 8.4490 0.04 1 848 82 82 GLN HA H 4.4070 0.04 1 849 82 82 GLN HB2 H 1.7520 0.04 2 850 82 82 GLN HB3 H 2.1120 0.04 2 851 82 82 GLN HG3 H 1.9100 0.04 2 852 82 82 GLN CA C 56.0600 0.4 1 853 82 82 GLN CB C 29.8300 0.4 1 854 82 82 GLN CG C 35.0000 0.4 1 855 82 82 GLN N N 120.6280 0.4 1 856 83 83 ALA H H 8.0000 0.04 1 857 83 83 ALA HA H 4.1000 0.04 1 858 83 83 ALA HB H 1.3280 0.04 1 859 83 83 ALA CA C 54.2200 0.4 1 860 83 83 ALA CB C 20.3700 0.4 1 861 83 83 ALA N N 108.9600 0.4 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_2 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 VAL HA H 4.0240 0.04 1 2 201 1 VAL HB H 1.9690 0.04 1 3 201 1 VAL HG1 H 0.9210 0.04 2 4 201 1 VAL HG2 H 0.8570 0.04 2 5 201 1 VAL CA C 62.4200 0.4 1 6 201 1 VAL CB C 32.4600 0.4 1 7 201 1 VAL CG1 C 21.1500 0.4 1 8 201 1 VAL CG2 C 21.1500 0.4 1 9 202 2 VAL H H 8.3450 0.04 1 10 202 2 VAL HA H 4.4070 0.04 1 11 202 2 VAL HB H 2.0400 0.04 1 12 202 2 VAL HG1 H 0.9450 0.04 2 13 202 2 VAL HG2 H 0.9190 0.04 2 14 202 2 VAL CA C 64.8640 0.4 1 15 202 2 VAL CB C 32.6730 0.4 1 16 202 2 VAL CG1 C 20.9000 0.4 1 17 202 2 VAL CG2 C 20.9000 0.4 1 18 203 3 PRO HA H 4.3700 0.04 1 19 203 3 PRO HB2 H 1.8550 0.04 2 20 203 3 PRO HB3 H 2.2820 0.04 2 21 203 3 PRO HG2 H 1.9700 0.04 2 22 203 3 PRO HG3 H 2.0160 0.04 2 23 203 3 PRO HD2 H 3.6840 0.04 2 24 203 3 PRO HD3 H 3.9080 0.04 2 25 203 3 PRO CA C 62.9300 0.4 1 26 203 3 PRO CB C 32.2360 0.4 1 27 203 3 PRO CG C 27.4100 0.4 1 28 203 3 PRO CD C 51.1100 0.4 1 29 204 4 LYS H H 8.4570 0.04 1 30 204 4 LYS HA H 4.2230 0.04 1 31 204 4 LYS HB3 H 1.7300 0.04 2 32 204 4 LYS HG3 H 1.4570 0.04 2 33 204 4 LYS HD3 H 1.6600 0.04 2 34 204 4 LYS HE3 H 2.9800 0.04 2 35 205 5 LYS H H 8.4060 0.04 1 36 205 5 LYS HA H 4.2430 0.04 1 37 205 5 LYS HB3 H 1.7290 0.04 2 38 205 5 LYS HG3 H 1.4110 0.04 2 39 205 5 LYS HD3 H 1.6600 0.04 2 40 205 5 LYS HE3 H 2.9630 0.04 2 41 206 6 LYS H H 8.5120 0.04 1 42 206 6 LYS HA H 4.2850 0.04 1 43 206 6 LYS HB3 H 1.7180 0.04 2 44 206 6 LYS HG3 H 1.3740 0.04 2 45 206 6 LYS HD3 H 1.6600 0.04 2 46 206 6 LYS HE3 H 2.9720 0.04 2 47 207 7 ILE H H 8.3440 0.04 1 48 207 7 ILE HA H 4.1230 0.04 1 49 207 7 ILE HB H 1.8140 0.04 1 50 207 7 ILE HG12 H 1.1700 0.04 1 51 207 7 ILE HG13 H 1.4500 0.04 1 52 207 7 ILE HG2 H 0.8640 0.04 1 53 207 7 ILE HD1 H 0.8300 0.04 1 54 207 7 ILE CA C 60.8080 0.4 1 55 207 7 ILE CB C 38.7700 0.4 1 56 207 7 ILE CG1 C 27.2100 0.4 1 57 207 7 ILE CG2 C 17.4190 0.4 1 58 207 7 ILE CD1 C 12.6820 0.4 1 59 208 8 LYS H H 8.4960 0.04 1 60 208 8 LYS HA H 4.2940 0.04 1 61 208 8 LYS HB3 H 1.7250 0.04 2 62 208 8 LYS HG3 H 1.3870 0.04 2 63 208 8 LYS HD3 H 1.6600 0.04 2 64 208 8 LYS HE3 H 2.9680 0.04 2 65 209 9 LYS H H 8.5200 0.04 1 66 209 9 LYS HA H 4.2700 0.04 1 67 209 9 LYS HB3 H 1.7440 0.04 2 68 209 9 LYS HG3 H 1.4200 0.04 2 69 209 9 LYS HD3 H 1.6600 0.04 2 70 209 9 LYS HE3 H 2.9700 0.04 2 71 210 10 GLU H H 8.6120 0.04 1 72 210 10 GLU HA H 4.2460 0.04 1 73 210 10 GLU HB2 H 1.9030 0.04 2 74 210 10 GLU HB3 H 2.0200 0.04 2 75 210 10 GLU HG3 H 2.2500 0.04 2 76 210 10 GLU CB C 30.1400 0.4 1 77 210 10 GLU CG C 36.2020 0.4 1 78 211 11 GLN H H 8.4500 0.04 1 79 211 11 GLN HA H 4.3500 0.04 1 80 211 11 GLN HB2 H 1.9900 0.04 2 81 211 11 GLN HB3 H 2.0700 0.04 2 82 211 11 GLN HG3 H 2.3300 0.04 2 83 211 11 GLN CA C 55.6600 0.4 1 84 211 11 GLN CB C 29.5400 0.4 1 85 211 11 GLN CG C 33.7180 0.4 1 86 212 12 VAL H H 8.2800 0.04 1 87 212 12 VAL HA H 4.1360 0.04 1 88 212 12 VAL HB H 2.0800 0.04 1 89 212 12 VAL HG1 H 0.9200 0.04 2 90 212 12 VAL HG2 H 0.9200 0.04 2 91 212 12 VAL CA C 62.3200 0.4 1 92 212 12 VAL CB C 32.8900 0.4 1 93 212 12 VAL CG1 C 20.4200 0.4 1 94 212 12 VAL CG2 C 20.4200 0.4 1 95 213 13 GLU H H 8.1200 0.04 1 96 213 13 GLU HA H 4.1080 0.04 1 97 213 13 GLU HB2 H 1.8740 0.04 2 98 213 13 GLU HB3 H 2.0100 0.04 2 99 213 13 GLU HG3 H 2.1860 0.04 2 100 213 13 GLU CA C 58.0500 0.4 1 101 213 13 GLU CB C 31.1600 0.4 1 102 213 13 GLU CG C 36.6700 0.4 1 stop_ save_