data_26807 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The DNA-binding domain of the human Egr-1 in the free state ; _BMRB_accession_number 26807 _BMRB_flat_file_name bmr26807.str _Entry_type original _Submission_date 2016-05-25 _Accession_date 2016-05-25 _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 Iwahara Junji . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 519 "13C chemical shifts" 368 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-26 update BMRB 'update entry citation' 2016-06-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26808 'DNA-binding domain of the human Egr-1 - DNA complex' stop_ _Original_release_date 2016-06-29 save_ ############################# # Citation for this entry # ############################# save_Manuscript_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Changes in conformational dynamics of basic side chains upon protein-DNA association ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27288446 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Esadze Alexandre . . 2 Chen Chuanying . . 3 Zandarashvili Levani . . 4 Roy Sourav . . 5 Pettitt 'B. Montgomery' . . 6 Iwahara Junji . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 44 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6961 _Page_last 6970 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'The Egr-1 zinc-finger protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'The DNA-binding domain of the human Egr-1 protein' $The_Egr-1_zinc-finger_protein 'Zinc ion 1' $entity_ZN 'Zinc ion 2' $entity_ZN 'Zinc ion 3' $entity_ZN 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_The_Egr-1_zinc-finger_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common The_Egr-1_zinc-finger_protein _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; PERPYACPVESCDRRFSRSD ELTRHIRIHTGQKPFQCRIC MRNFSRSDHLTTHIRTHTGE KPFACDICGRKFARSDERKR HTKIHLRQKD ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 GLU 3 ARG 4 PRO 5 TYR 6 ALA 7 CYS 8 PRO 9 VAL 10 GLU 11 SER 12 CYS 13 ASP 14 ARG 15 ARG 16 PHE 17 SER 18 ARG 19 SER 20 ASP 21 GLU 22 LEU 23 THR 24 ARG 25 HIS 26 ILE 27 ARG 28 ILE 29 HIS 30 THR 31 GLY 32 GLN 33 LYS 34 PRO 35 PHE 36 GLN 37 CYS 38 ARG 39 ILE 40 CYS 41 MET 42 ARG 43 ASN 44 PHE 45 SER 46 ARG 47 SER 48 ASP 49 HIS 50 LEU 51 THR 52 THR 53 HIS 54 ILE 55 ARG 56 THR 57 HIS 58 THR 59 GLY 60 GLU 61 LYS 62 PRO 63 PHE 64 ALA 65 CYS 66 ASP 67 ILE 68 CYS 69 GLY 70 ARG 71 LYS 72 PHE 73 ALA 74 ARG 75 SER 76 ASP 77 GLU 78 ARG 79 LYS 80 ARG 81 HIS 82 THR 83 LYS 84 ILE 85 HIS 86 LEU 87 ARG 88 GLN 89 LYS 90 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $The_Egr-1_zinc-finger_protein Human 9606 Eukaryota Metazoa Homo sapiens EGR1 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 $The_Egr-1_zinc-finger_protein 'recombinant technology' . Escherichia coli . pET49b 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 $The_Egr-1_zinc-finger_protein 1 mM '[U-99% 13C; U-99% 15N]' $entity_ZN 1 mM 'natural abundance' $entity_ZN 1 mM 'natural abundance' $entity_ZN 1 mM 'natural abundance' 'potassium succinate' 20 mM '[U-99% 2H]' 'potassium chloride' 20 mM 'natural abundance' 'Zinc chloride' 0.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # 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 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_(H2C)N(CC)H-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H2C)N(CC)H-TOCSY' _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 'ionic strength' 0.040 . M pH 5.8 . pH pressure 1 . atm temperature 298.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' '3D HBHA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D H(CCO)NH' '2D (H2C)N(CC)H-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'The DNA-binding domain of the human Egr-1 protein' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 PRO HA H 4.461 0.02 1 2 1 1 PRO HB2 H 2.294 0.02 2 3 1 1 PRO HB3 H 1.905 0.02 2 4 1 1 PRO HG2 H 2.012 0.02 2 5 1 1 PRO HG3 H 1.955 0.02 2 6 1 1 PRO HD2 H 3.534 0.02 2 7 1 1 PRO HD3 H 3.571 0.02 2 8 1 1 PRO C C 176.705 0.30 1 9 1 1 PRO CA C 63.059 0.30 1 10 1 1 PRO CB C 32.266 0.30 1 11 1 1 PRO CG C 26.733 0.30 1 12 1 1 PRO CD C 49.639 0.30 1 13 2 2 GLU H H 8.733 0.02 1 14 2 2 GLU HA H 4.162 0.02 1 15 2 2 GLU HB2 H 1.988 0.02 2 16 2 2 GLU HB3 H 1.930 0.02 2 17 2 2 GLU HG2 H 2.240 0.02 2 18 2 2 GLU HG3 H 2.290 0.02 2 19 2 2 GLU C C 176.485 0.30 1 20 2 2 GLU CA C 57.299 0.30 1 21 2 2 GLU CB C 29.587 0.30 1 22 2 2 GLU CG C 36.122 0.30 1 23 2 2 GLU N N 121.610 0.20 1 24 3 3 ARG H H 8.463 0.02 1 25 3 3 ARG HA H 4.474 0.02 1 26 3 3 ARG HB2 H 1.579 0.02 2 27 3 3 ARG HB3 H 1.265 0.02 2 28 3 3 ARG HG2 H 1.514 0.02 2 29 3 3 ARG HG3 H 1.386 0.02 2 30 3 3 ARG HD2 H 2.913 0.02 2 31 3 3 ARG HD3 H 3.042 0.02 2 32 3 3 ARG HE H 7.071 0.02 1 33 3 3 ARG C C 174.231 0.30 1 34 3 3 ARG CA C 53.555 0.30 1 35 3 3 ARG CB C 30.955 0.30 1 36 3 3 ARG CG C 27.045 0.30 1 37 3 3 ARG CD C 43.500 0.30 1 38 3 3 ARG N N 121.244 0.20 1 39 3 3 ARG NE N 84.816 0.20 1 40 4 4 PRO HA H 4.283 0.02 1 41 4 4 PRO HB2 H 2.047 0.02 2 42 4 4 PRO HB3 H 1.301 0.02 2 43 4 4 PRO HG2 H 1.573 0.02 2 44 4 4 PRO HG3 H 1.838 0.02 2 45 4 4 PRO HD2 H 3.743 0.02 2 46 4 4 PRO HD3 H 3.601 0.02 2 47 4 4 PRO C C 176.579 0.30 1 48 4 4 PRO CA C 63.870 0.30 1 49 4 4 PRO CB C 32.542 0.30 1 50 4 4 PRO CG C 26.224 0.30 1 51 4 4 PRO CD C 50.317 0.30 1 52 5 5 TYR H H 7.899 0.02 1 53 5 5 TYR HA H 4.584 0.02 1 54 5 5 TYR HB2 H 2.965 0.02 2 55 5 5 TYR HB3 H 2.879 0.02 2 56 5 5 TYR C C 174.416 0.30 1 57 5 5 TYR CA C 57.651 0.30 1 58 5 5 TYR CB C 38.060 0.30 1 59 5 5 TYR N N 117.899 0.20 1 60 6 6 ALA H H 8.505 0.02 1 61 6 6 ALA HA H 4.772 0.02 1 62 6 6 ALA C C 175.928 0.30 1 63 6 6 ALA CA C 50.792 0.30 1 64 6 6 ALA CB C 20.392 0.30 1 65 6 6 ALA N N 127.862 0.20 1 66 7 7 CYS H H 8.383 0.02 1 67 7 7 CYS HA H 4.723 0.02 1 68 7 7 CYS HB2 H 3.120 0.02 2 69 7 7 CYS HB3 H 2.892 0.02 2 70 7 7 CYS C C 175.948 0.30 1 71 7 7 CYS CA C 58.237 0.30 1 72 7 7 CYS CB C 30.679 0.30 1 73 7 7 CYS N N 125.542 0.20 1 74 8 8 PRO HA H 4.663 0.02 1 75 8 8 PRO HB2 H 2.263 0.02 2 76 8 8 PRO HB3 H 2.164 0.02 2 77 8 8 PRO HG2 H 1.883 0.02 2 78 8 8 PRO HG3 H 2.169 0.02 2 79 8 8 PRO HD2 H 3.964 0.02 2 80 8 8 PRO HD3 H 3.964 0.02 2 81 8 8 PRO C C 176.862 0.30 1 82 8 8 PRO CA C 63.401 0.30 1 83 8 8 PRO CB C 32.155 0.30 1 84 8 8 PRO CG C 26.086 0.30 1 85 8 8 PRO CD C 51.487 0.30 1 86 9 9 VAL H H 8.588 0.02 1 87 9 9 VAL HA H 3.672 0.02 1 88 9 9 VAL HB H 1.770 0.02 1 89 9 9 VAL HG1 H 0.510 0.02 2 90 9 9 VAL HG2 H 0.468 0.02 2 91 9 9 VAL C C 176.705 0.30 1 92 9 9 VAL CA C 64.638 0.30 1 93 9 9 VAL CB C 30.581 0.30 1 94 9 9 VAL CG1 C 20.572 0.30 2 95 9 9 VAL CG2 C 22.392 0.30 2 96 9 9 VAL N N 126.703 0.20 1 97 10 10 GLU H H 8.725 0.02 1 98 10 10 GLU HA H 3.970 0.02 1 99 10 10 GLU HB2 H 2.047 0.02 2 100 10 10 GLU HB3 H 2.010 0.02 2 101 10 10 GLU HG2 H 2.326 0.02 2 102 10 10 GLU HG3 H 2.326 0.02 2 103 10 10 GLU C C 176.972 0.30 1 104 10 10 GLU CA C 59.169 0.30 1 105 10 10 GLU CB C 29.323 0.30 1 106 10 10 GLU CG C 36.122 0.30 1 107 10 10 GLU N N 129.487 0.20 1 108 11 11 SER H H 8.238 0.02 1 109 11 11 SER HA H 4.171 0.02 1 110 11 11 SER HB2 H 3.939 0.02 2 111 11 11 SER HB3 H 4.173 0.02 2 112 11 11 SER C C 172.810 0.30 1 113 11 11 SER CA C 59.573 0.30 1 114 11 11 SER CB C 62.721 0.30 1 115 11 11 SER N N 113.636 0.20 1 116 12 12 CYS H H 8.029 0.02 1 117 12 12 CYS HA H 4.522 0.02 1 118 12 12 CYS HB2 H 3.304 0.02 2 119 12 12 CYS HB3 H 2.663 0.02 2 120 12 12 CYS C C 174.840 0.30 1 121 12 12 CYS CA C 60.153 0.30 1 122 12 12 CYS CB C 30.581 0.30 1 123 12 12 CYS N N 125.629 0.20 1 124 13 13 ASP H H 8.386 0.02 1 125 13 13 ASP HA H 4.772 0.02 1 126 13 13 ASP HB2 H 2.818 0.02 2 127 13 13 ASP HB3 H 2.688 0.02 2 128 13 13 ASP C C 176.760 0.30 1 129 13 13 ASP CA C 53.543 0.30 1 130 13 13 ASP CB C 41.101 0.30 1 131 13 13 ASP N N 124.443 0.20 1 132 14 14 ARG H H 8.270 0.02 1 133 14 14 ARG HA H 3.989 0.02 1 134 14 14 ARG HB2 H 1.192 0.02 2 135 14 14 ARG HB3 H 1.449 0.02 2 136 14 14 ARG HG2 H 1.542 0.02 2 137 14 14 ARG HG3 H 1.689 0.02 2 138 14 14 ARG HD2 H 3.106 0.02 2 139 14 14 ARG HD3 H 3.106 0.02 2 140 14 14 ARG HE H 7.157 0.02 1 141 14 14 ARG C C 175.432 0.30 1 142 14 14 ARG CA C 56.317 0.30 1 143 14 14 ARG CB C 30.500 0.30 1 144 14 14 ARG CG C 27.086 0.30 1 145 14 14 ARG CD C 41.880 0.30 1 146 14 14 ARG N N 120.889 0.20 1 147 14 14 ARG NE N 83.498 0.20 1 148 15 15 ARG H H 7.594 0.02 1 149 15 15 ARG HA H 4.977 0.02 1 150 15 15 ARG HB2 H 1.366 0.02 2 151 15 15 ARG HB3 H 1.716 0.02 2 152 15 15 ARG HG2 H 1.380 0.02 2 153 15 15 ARG HG3 H 1.486 0.02 2 154 15 15 ARG HD2 H 3.189 0.02 2 155 15 15 ARG HD3 H 3.106 0.02 2 156 15 15 ARG HE H 7.057 0.02 1 157 15 15 ARG C C 174.933 0.30 1 158 15 15 ARG CA C 54.179 0.30 1 159 15 15 ARG CB C 33.628 0.30 1 160 15 15 ARG CG C 27.225 0.30 1 161 15 15 ARG CD C 43.269 0.30 1 162 15 15 ARG N N 118.058 0.20 1 163 15 15 ARG NE N 84.307 0.20 1 164 16 16 PHE H H 8.796 0.02 1 165 16 16 PHE HA H 4.885 0.02 1 166 16 16 PHE HB2 H 3.669 0.02 2 167 16 16 PHE HB3 H 2.666 0.02 2 168 16 16 PHE C C 175.119 0.30 1 169 16 16 PHE CA C 57.427 0.30 1 170 16 16 PHE CB C 43.586 0.30 1 171 16 16 PHE N N 117.264 0.20 1 172 17 17 SER H H 9.402 0.02 1 173 17 17 SER HA H 4.772 0.02 1 174 17 17 SER HB2 H 4.180 0.02 2 175 17 17 SER HB3 H 4.124 0.02 2 176 17 17 SER C C 173.980 0.30 1 177 17 17 SER CA C 60.840 0.30 1 178 17 17 SER CB C 64.460 0.30 1 179 17 17 SER N N 117.202 0.20 1 180 18 18 ARG H H 7.774 0.02 1 181 18 18 ARG HA H 4.840 0.02 1 182 18 18 ARG HB2 H 2.149 0.02 2 183 18 18 ARG HB3 H 1.662 0.02 2 184 18 18 ARG HG2 H 1.669 0.02 2 185 18 18 ARG HG3 H 1.669 0.02 2 186 18 18 ARG HD2 H 3.318 0.02 2 187 18 18 ARG HD3 H 3.253 0.02 2 188 18 18 ARG HE H 7.866 0.02 1 189 18 18 ARG C C 176.635 0.30 1 190 18 18 ARG CA C 54.502 0.30 1 191 18 18 ARG CB C 34.670 0.30 1 192 18 18 ARG CG C 27.156 0.30 1 193 18 18 ARG CD C 43.269 0.30 1 194 18 18 ARG N N 117.934 0.20 1 195 18 18 ARG NE N 84.570 0.20 1 196 19 19 SER H H 8.582 0.02 1 197 19 19 SER HA H 3.130 0.02 1 198 19 19 SER HB2 H 3.378 0.02 2 199 19 19 SER HB3 H 3.557 0.02 2 200 19 19 SER C C 176.635 0.30 1 201 19 19 SER CA C 61.054 0.30 1 202 19 19 SER CB C 62.389 0.30 1 203 19 19 SER N N 119.144 0.20 1 204 20 20 ASP H H 8.621 0.02 1 205 20 20 ASP HA H 4.246 0.02 1 206 20 20 ASP HB2 H 2.680 0.02 2 207 20 20 ASP HB3 H 2.583 0.02 2 208 20 20 ASP C C 178.495 0.30 1 209 20 20 ASP CA C 56.508 0.30 1 210 20 20 ASP CB C 39.113 0.30 1 211 20 20 ASP N N 119.668 0.20 1 212 21 21 GLU H H 6.976 0.02 1 213 21 21 GLU HA H 3.795 0.02 1 214 21 21 GLU HB2 H 2.278 0.02 2 215 21 21 GLU HB3 H 1.977 0.02 2 216 21 21 GLU HG2 H 2.240 0.02 2 217 21 21 GLU HG3 H 2.240 0.02 2 218 21 21 GLU C C 178.919 0.30 1 219 21 21 GLU CA C 58.323 0.30 1 220 21 21 GLU CB C 30.001 0.30 1 221 21 21 GLU CG C 36.932 0.30 1 222 21 21 GLU N N 119.755 0.20 1 223 22 22 LEU H H 6.894 0.02 1 224 22 22 LEU HA H 3.368 0.02 1 225 22 22 LEU HB2 H 2.052 0.02 2 226 22 22 LEU HB3 H 1.258 0.02 2 227 22 22 LEU HG H 1.597 0.02 1 228 22 22 LEU HD1 H 1.033 0.02 2 229 22 22 LEU HD2 H 1.113 0.02 2 230 22 22 LEU C C 177.505 0.30 1 231 22 22 LEU CA C 57.896 0.30 1 232 22 22 LEU CB C 39.941 0.30 1 233 22 22 LEU CG C 27.138 0.30 1 234 22 22 LEU CD1 C 25.924 0.30 2 235 22 22 LEU CD2 C 22.929 0.30 2 236 22 22 LEU N N 120.756 0.20 1 237 23 23 THR H H 8.215 0.02 1 238 23 23 THR HA H 3.669 0.02 1 239 23 23 THR HB H 4.106 0.02 1 240 23 23 THR HG2 H 1.147 0.02 1 241 23 23 THR C C 175.745 0.30 1 242 23 23 THR CA C 67.028 0.30 1 243 23 23 THR CB C 69.003 0.30 1 244 23 23 THR CG2 C 21.958 0.30 1 245 23 23 THR N N 115.603 0.20 1 246 24 24 ARG H H 7.344 0.02 1 247 24 24 ARG HA H 3.916 0.02 1 248 24 24 ARG HB2 H 1.754 0.02 2 249 24 24 ARG HB3 H 1.754 0.02 2 250 24 24 ARG HG2 H 1.496 0.02 2 251 24 24 ARG HG3 H 1.757 0.02 2 252 24 24 ARG HD2 H 3.125 0.02 2 253 24 24 ARG HD3 H 3.217 0.02 2 254 24 24 ARG HE H 7.325 0.02 1 255 24 24 ARG C C 178.274 0.30 1 256 24 24 ARG CA C 59.629 0.30 1 257 24 24 ARG CB C 30.221 0.30 1 258 24 24 ARG CG C 27.781 0.30 1 259 24 24 ARG CD C 43.408 0.30 1 260 24 24 ARG N N 118.729 0.20 1 261 24 24 ARG NE N 84.324 0.20 1 262 25 25 HIS H H 7.568 0.02 1 263 25 25 HIS HA H 4.246 0.02 1 264 25 25 HIS HB2 H 3.130 0.02 2 265 25 25 HIS HB3 H 2.892 0.02 2 266 25 25 HIS C C 176.736 0.30 1 267 25 25 HIS CA C 59.304 0.30 1 268 25 25 HIS CB C 28.924 0.30 1 269 25 25 HIS N N 119.058 0.20 1 270 26 26 ILE H H 8.389 0.02 1 271 26 26 ILE HA H 3.531 0.02 1 272 26 26 ILE HB H 1.930 0.02 1 273 26 26 ILE HG12 H 1.394 0.02 2 274 26 26 ILE HG13 H 1.923 0.02 2 275 26 26 ILE C C 177.254 0.30 1 276 26 26 ILE CA C 65.748 0.30 1 277 26 26 ILE CB C 38.119 0.30 1 278 26 26 ILE CG1 C 29.404 0.30 1 279 26 26 ILE CG2 C 17.830 0.30 1 280 26 26 ILE CD1 C 14.268 0.30 1 281 26 26 ILE N N 116.567 0.20 1 282 27 27 ARG H H 6.971 0.02 1 283 27 27 ARG HA H 4.074 0.02 1 284 27 27 ARG HB2 H 1.809 0.02 2 285 27 27 ARG HB3 H 1.873 0.02 2 286 27 27 ARG HG2 H 1.643 0.02 2 287 27 27 ARG HG3 H 1.802 0.02 2 288 27 27 ARG HD2 H 3.180 0.02 2 289 27 27 ARG HD3 H 3.180 0.02 2 290 27 27 ARG HE H 7.219 0.02 1 291 27 27 ARG C C 178.524 0.30 1 292 27 27 ARG CA C 58.410 0.30 1 293 27 27 ARG CB C 29.804 0.30 1 294 27 27 ARG CG C 27.225 0.30 1 295 27 27 ARG CD C 43.408 0.30 1 296 27 27 ARG N N 117.312 0.20 1 297 27 27 ARG NE N 84.529 0.20 1 298 28 28 ILE H H 7.846 0.02 1 299 28 28 ILE HA H 3.983 0.02 1 300 28 28 ILE HB H 1.819 0.02 1 301 28 28 ILE HG12 H 1.052 0.02 2 302 28 28 ILE HG13 H 1.052 0.02 2 303 28 28 ILE C C 177.678 0.30 1 304 28 28 ILE CA C 62.974 0.30 1 305 28 28 ILE CB C 37.255 0.30 1 306 28 28 ILE CG1 C 26.895 0.30 1 307 28 28 ILE CG2 C 16.939 0.30 1 308 28 28 ILE CD1 C 14.026 0.30 1 309 28 28 ILE N N 116.960 0.20 1 310 29 29 HIS H H 7.414 0.02 1 311 29 29 HIS HA H 4.622 0.02 1 312 29 29 HIS HB2 H 3.226 0.02 2 313 29 29 HIS HB3 H 3.226 0.02 2 314 29 29 HIS C C 175.948 0.30 1 315 29 29 HIS CA C 56.274 0.30 1 316 29 29 HIS CB C 28.344 0.30 1 317 29 29 HIS N N 118.693 0.20 1 318 30 30 THR H H 7.851 0.02 1 319 30 30 THR HA H 4.271 0.02 1 320 30 30 THR HB H 4.314 0.02 1 321 30 30 THR HG2 H 1.218 0.02 1 322 30 30 THR C C 175.386 0.30 1 323 30 30 THR CA C 63.017 0.30 1 324 30 30 THR CB C 69.762 0.30 1 325 30 30 THR CG2 C 21.475 0.30 1 326 30 30 THR N N 112.844 0.20 1 327 31 31 GLY H H 8.349 0.02 1 328 31 31 GLY HA2 H 4.014 0.02 2 329 31 31 GLY HA3 H 3.934 0.02 2 330 31 31 GLY C C 174.105 0.30 1 331 31 31 GLY CA C 45.372 0.30 1 332 31 31 GLY N N 110.879 0.20 1 333 32 32 GLN H H 8.055 0.02 1 334 32 32 GLN HA H 4.258 0.02 1 335 32 32 GLN HB2 H 2.053 0.02 2 336 32 32 GLN HB3 H 1.969 0.02 2 337 32 32 GLN HG2 H 2.327 0.02 2 338 32 32 GLN HG3 H 2.327 0.02 2 339 32 32 GLN HE21 H 7.532 0.02 2 340 32 32 GLN HE22 H 6.860 0.02 2 341 32 32 GLN C C 175.854 0.30 1 342 32 32 GLN CA C 55.933 0.30 1 343 32 32 GLN CB C 29.173 0.30 1 344 32 32 GLN CG C 33.613 0.30 1 345 32 32 GLN N N 119.302 0.20 1 346 32 32 GLN NE2 N 112.640 0.20 1 347 33 33 LYS H H 8.261 0.02 1 348 33 33 LYS HA H 4.521 0.02 1 349 33 33 LYS HB2 H 1.602 0.02 2 350 33 33 LYS HB3 H 1.602 0.02 2 351 33 33 LYS HG2 H 1.394 0.02 2 352 33 33 LYS HG3 H 1.293 0.02 2 353 33 33 LYS HD2 H 1.576 0.02 2 354 33 33 LYS HD3 H 1.576 0.02 2 355 33 33 LYS HE2 H 2.941 0.02 2 356 33 33 LYS HE3 H 2.941 0.02 2 357 33 33 LYS C C 174.324 0.30 1 358 33 33 LYS CA C 54.021 0.30 1 359 33 33 LYS CB C 33.094 0.30 1 360 33 33 LYS CG C 24.950 0.30 1 361 33 33 LYS CD C 29.340 0.30 1 362 33 33 LYS CE C 42.459 0.30 1 363 33 33 LYS N N 122.430 0.20 1 364 33 33 LYS NZ N 32.743 0.20 1 365 34 34 PRO HA H 4.271 0.02 1 366 34 34 PRO HB2 H 1.375 0.02 2 367 34 34 PRO HB3 H 1.989 0.02 2 368 34 34 PRO HG2 H 1.801 0.02 2 369 34 34 PRO HG3 H 1.600 0.02 2 370 34 34 PRO HD2 H 3.595 0.02 2 371 34 34 PRO HD3 H 3.595 0.02 2 372 34 34 PRO C C 176.249 0.30 1 373 34 34 PRO CA C 63.529 0.30 1 374 34 34 PRO CB C 32.072 0.30 1 375 34 34 PRO CG C 26.571 0.30 1 376 34 34 PRO CD C 50.287 0.30 1 377 35 35 PHE H H 8.208 0.02 1 378 35 35 PHE HA H 4.710 0.02 1 379 35 35 PHE HB2 H 3.053 0.02 2 380 35 35 PHE HB3 H 2.998 0.02 2 381 35 35 PHE C C 174.192 0.30 1 382 35 35 PHE CA C 56.957 0.30 1 383 35 35 PHE CB C 39.030 0.30 1 384 35 35 PHE N N 118.618 0.20 1 385 36 36 GLN H H 8.463 0.02 1 386 36 36 GLN HA H 5.199 0.02 1 387 36 36 GLN HB2 H 1.976 0.02 2 388 36 36 GLN HB3 H 1.850 0.02 2 389 36 36 GLN HG2 H 1.932 0.02 2 390 36 36 GLN HG3 H 2.031 0.02 2 391 36 36 GLN HE21 H 7.658 0.02 2 392 36 36 GLN HE22 H 6.836 0.02 2 393 36 36 GLN C C 174.962 0.30 1 394 36 36 GLN CA C 54.781 0.30 1 395 36 36 GLN CB C 32.723 0.30 1 396 36 36 GLN CG C 34.341 0.30 1 397 36 36 GLN N N 123.942 0.20 1 398 36 36 GLN NE2 N 112.732 0.20 1 399 37 37 CYS H H 9.164 0.02 1 400 37 37 CYS HA H 4.534 0.02 1 401 37 37 CYS HB2 H 3.406 0.02 2 402 37 37 CYS HB3 H 2.892 0.02 2 403 37 37 CYS C C 176.893 0.30 1 404 37 37 CYS CA C 59.816 0.30 1 405 37 37 CYS CB C 29.753 0.30 1 406 37 37 CYS N N 128.668 0.20 1 407 38 38 ARG H H 9.105 0.02 1 408 38 38 ARG HA H 4.311 0.02 1 409 38 38 ARG HB2 H 1.991 0.02 2 410 38 38 ARG HB3 H 1.901 0.02 2 411 38 38 ARG HG2 H 1.763 0.02 2 412 38 38 ARG HG3 H 1.763 0.02 2 413 38 38 ARG HD2 H 3.244 0.02 2 414 38 38 ARG HD3 H 3.244 0.02 2 415 38 38 ARG HE H 7.315 0.02 1 416 38 38 ARG C C 175.854 0.30 1 417 38 38 ARG CA C 57.657 0.30 1 418 38 38 ARG CB C 29.317 0.30 1 419 38 38 ARG CG C 26.948 0.30 1 420 38 38 ARG CD C 43.061 0.30 1 421 38 38 ARG N N 130.084 0.20 1 422 38 38 ARG NE N 84.455 0.20 1 423 39 39 ILE H H 8.856 0.02 1 424 39 39 ILE HA H 3.895 0.02 1 425 39 39 ILE HB H 1.237 0.02 1 426 39 39 ILE HG12 H 0.996 0.02 2 427 39 39 ILE HG13 H 1.415 0.02 2 428 39 39 ILE C C 176.815 0.30 1 429 39 39 ILE CA C 63.742 0.30 1 430 39 39 ILE CB C 38.284 0.30 1 431 39 39 ILE CG1 C 28.352 0.30 1 432 39 39 ILE CG2 C 16.049 0.30 1 433 39 39 ILE CD1 C 12.811 0.30 1 434 39 39 ILE N N 121.635 0.20 1 435 40 40 CYS H H 8.208 0.02 1 436 40 40 CYS HA H 5.111 0.02 1 437 40 40 CYS HB2 H 3.456 0.02 2 438 40 40 CYS HB3 H 2.792 0.02 2 439 40 40 CYS C C 175.542 0.30 1 440 40 40 CYS CA C 58.248 0.30 1 441 40 40 CYS CB C 32.072 0.30 1 442 40 40 CYS N N 116.946 0.20 1 443 41 41 MET H H 8.047 0.02 1 444 41 41 MET HA H 4.396 0.02 1 445 41 41 MET HB2 H 2.462 0.02 2 446 41 41 MET HB3 H 2.185 0.02 2 447 41 41 MET HG2 H 2.585 0.02 2 448 41 41 MET HG3 H 2.283 0.02 2 449 41 41 MET C C 175.637 0.30 1 450 41 41 MET CA C 57.585 0.30 1 451 41 41 MET CB C 28.510 0.30 1 452 41 41 MET CG C 33.108 0.30 1 453 41 41 MET N N 117.019 0.20 1 454 42 42 ARG H H 7.978 0.02 1 455 42 42 ARG HA H 4.063 0.02 1 456 42 42 ARG HB2 H 1.470 0.02 2 457 42 42 ARG HB3 H 1.312 0.02 2 458 42 42 ARG HG2 H 1.818 0.02 2 459 42 42 ARG HG3 H 1.680 0.02 2 460 42 42 ARG HD2 H 2.858 0.02 2 461 42 42 ARG HD3 H 3.088 0.02 2 462 42 42 ARG HE H 7.103 0.02 1 463 42 42 ARG C C 174.417 0.30 1 464 42 42 ARG CA C 58.016 0.30 1 465 42 42 ARG CB C 31.403 0.30 1 466 42 42 ARG CG C 28.128 0.30 1 467 42 42 ARG CD C 43.686 0.30 1 468 42 42 ARG N N 121.708 0.20 1 469 42 42 ARG NE N 84.893 0.20 1 470 43 43 ASN H H 8.161 0.02 1 471 43 43 ASN HA H 5.336 0.02 1 472 43 43 ASN HB2 H 2.542 0.02 2 473 43 43 ASN HB3 H 2.487 0.02 2 474 43 43 ASN HD21 H 7.297 0.02 2 475 43 43 ASN HD22 H 6.715 0.02 2 476 43 43 ASN C C 174.271 0.30 1 477 43 43 ASN CA C 52.477 0.30 1 478 43 43 ASN CB C 41.598 0.30 1 479 43 43 ASN N N 119.193 0.20 1 480 43 43 ASN ND2 N 112.058 0.20 1 481 44 44 PHE H H 8.737 0.02 1 482 44 44 PHE HA H 4.772 0.02 1 483 44 44 PHE HB2 H 3.435 0.02 2 484 44 44 PHE HB3 H 2.850 0.02 2 485 44 44 PHE C C 175.370 0.30 1 486 44 44 PHE CA C 57.502 0.30 1 487 44 44 PHE CB C 43.337 0.30 1 488 44 44 PHE N N 117.837 0.20 1 489 45 45 SER H H 9.672 0.02 1 490 45 45 SER HA H 4.697 0.02 1 491 45 45 SER HB2 H 4.106 0.02 2 492 45 45 SER HB3 H 4.014 0.02 2 493 45 45 SER C C 174.161 0.30 1 494 45 45 SER CA C 59.902 0.30 1 495 45 45 SER CB C 64.543 0.30 1 496 45 45 SER N N 115.774 0.20 1 497 46 46 ARG H H 7.232 0.02 1 498 46 46 ARG HA H 4.504 0.02 1 499 46 46 ARG HB2 H 1.881 0.02 2 500 46 46 ARG HB3 H 1.008 0.02 2 501 46 46 ARG HG2 H 1.348 0.02 2 502 46 46 ARG HG3 H 1.496 0.02 2 503 46 46 ARG HD2 H 3.095 0.02 2 504 46 46 ARG HD3 H 2.720 0.02 2 505 46 46 ARG HE H 8.020 0.02 1 506 46 46 ARG C C 176.291 0.30 1 507 46 46 ARG CA C 54.323 0.30 1 508 46 46 ARG CB C 34.740 0.30 1 509 46 46 ARG CG C 26.322 0.30 1 510 46 46 ARG CD C 43.339 0.30 1 511 46 46 ARG N N 117.337 0.20 1 512 46 46 ARG NE N 84.561 0.20 1 513 47 47 SER H H 8.466 0.02 1 514 47 47 SER HA H 3.173 0.02 1 515 47 47 SER HB2 H 3.356 0.02 2 516 47 47 SER HB3 H 3.519 0.02 2 517 47 47 SER CA C 60.968 0.30 1 518 47 47 SER CB C 62.306 0.30 1 519 47 47 SER N N 118.973 0.20 1 520 48 48 ASP H H 8.630 0.02 1 521 48 48 ASP HA H 4.296 0.02 1 522 48 48 ASP HB2 H 2.679 0.02 2 523 48 48 ASP HB3 H 2.591 0.02 2 524 48 48 ASP C C 178.542 0.30 1 525 48 48 ASP CA C 56.425 0.30 1 526 48 48 ASP CB C 38.284 0.30 1 527 48 48 ASP N N 120.072 0.20 1 528 49 49 HIS H H 7.168 0.02 1 529 49 49 HIS HA H 4.471 0.02 1 530 49 49 HIS HB2 H 3.293 0.02 2 531 49 49 HIS HB3 H 3.250 0.02 2 532 49 49 HIS C C 178.180 0.30 1 533 49 49 HIS CA C 56.829 0.30 1 534 49 49 HIS CB C 30.995 0.30 1 535 49 49 HIS N N 119.486 0.20 1 536 50 50 LEU H H 7.155 0.02 1 537 50 50 LEU HA H 3.298 0.02 1 538 50 50 LEU HB2 H 2.068 0.02 2 539 50 50 LEU HB3 H 1.234 0.02 2 540 50 50 LEU HG H 1.585 0.02 1 541 50 50 LEU HD1 H 1.050 0.02 2 542 50 50 LEU HD2 H 0.978 0.02 2 543 50 50 LEU C C 177.270 0.30 1 544 50 50 LEU CA C 58.152 0.30 1 545 50 50 LEU CB C 40.190 0.30 1 546 50 50 LEU CG C 26.976 0.30 1 547 50 50 LEU CD1 C 25.843 0.30 2 548 50 50 LEU CD2 C 22.874 0.30 2 549 50 50 LEU N N 120.891 0.20 1 550 51 51 THR H H 8.383 0.02 1 551 51 51 THR HA H 3.757 0.02 1 552 51 51 THR HB H 4.221 0.02 1 553 51 51 THR HG2 H 1.197 0.02 1 554 51 51 THR CA C 67.395 0.30 1 555 51 51 THR CB C 68.519 0.30 1 556 51 51 THR CG2 C 22.039 0.30 1 557 51 51 THR N N 116.202 0.20 1 558 52 52 THR H H 7.926 0.02 1 559 52 52 THR HA H 3.798 0.02 1 560 52 52 THR HB H 4.070 0.02 1 561 52 52 THR HG2 H 1.187 0.02 1 562 52 52 THR C C 176.155 0.30 1 563 52 52 THR CA C 66.558 0.30 1 564 52 52 THR CB C 68.850 0.30 1 565 52 52 THR CG2 C 21.877 0.30 1 566 52 52 THR N N 116.946 0.20 1 567 53 53 HIS H H 7.649 0.02 1 568 53 53 HIS HA H 4.246 0.02 1 569 53 53 HIS HB2 H 2.813 0.02 2 570 53 53 HIS HB3 H 3.080 0.02 2 571 53 53 HIS C C 178.495 0.30 1 572 53 53 HIS CA C 59.514 0.30 1 573 53 53 HIS CB C 28.109 0.30 1 574 53 53 HIS N N 120.793 0.20 1 575 54 54 ILE H H 8.929 0.02 1 576 54 54 ILE HA H 3.581 0.02 1 577 54 54 ILE HB H 2.022 0.02 1 578 54 54 ILE HG12 H 1.542 0.02 2 579 54 54 ILE HG13 H 1.979 0.02 2 580 54 54 ILE C C 177.882 0.30 1 581 54 54 ILE CA C 66.217 0.30 1 582 54 54 ILE CB C 37.953 0.30 1 583 54 54 ILE CG1 C 29.809 0.30 1 584 54 54 ILE CG2 C 17.425 0.30 1 585 54 54 ILE CD1 C 14.187 0.30 1 586 54 54 ILE N N 121.928 0.20 1 587 55 55 ARG H H 7.072 0.02 1 588 55 55 ARG HA H 4.164 0.02 1 589 55 55 ARG HB2 H 1.955 0.02 2 590 55 55 ARG HB3 H 1.864 0.02 2 591 55 55 ARG HG2 H 1.680 0.02 2 592 55 55 ARG HG3 H 1.854 0.02 2 593 55 55 ARG HD2 H 3.198 0.02 2 594 55 55 ARG HD3 H 3.198 0.02 2 595 55 55 ARG HE H 7.257 0.02 1 596 55 55 ARG C C 178.212 0.30 1 597 55 55 ARG CA C 58.518 0.30 1 598 55 55 ARG CB C 29.804 0.30 1 599 55 55 ARG CG C 27.642 0.30 1 600 55 55 ARG CD C 43.547 0.30 1 601 55 55 ARG N N 118.107 0.20 1 602 55 55 ARG NE N 84.470 0.20 1 603 56 56 THR H H 7.807 0.02 1 604 56 56 THR HA H 4.120 0.02 1 605 56 56 THR HB H 4.174 0.02 1 606 56 56 THR HG2 H 1.197 0.02 1 607 56 56 THR C C 175.747 0.30 1 608 56 56 THR CA C 64.126 0.30 1 609 56 56 THR CB C 69.513 0.30 1 610 56 56 THR CG2 C 21.229 0.30 1 611 56 56 THR N N 110.011 0.20 1 612 57 57 HIS H H 7.357 0.02 1 613 57 57 HIS HA H 4.835 0.02 1 614 57 57 HIS HB2 H 3.280 0.02 2 615 57 57 HIS HB3 H 3.201 0.02 2 616 57 57 HIS C C 175.698 0.30 1 617 57 57 HIS CA C 55.890 0.30 1 618 57 57 HIS CB C 28.344 0.30 1 619 57 57 HIS N N 118.742 0.20 1 620 58 58 THR H H 7.815 0.02 1 621 58 58 THR HA H 4.283 0.02 1 622 58 58 THR HB H 4.316 0.02 1 623 58 58 THR HG2 H 1.215 0.02 1 624 58 58 THR C C 175.291 0.30 1 625 58 58 THR CA C 62.889 0.30 1 626 58 58 THR CB C 69.844 0.30 1 627 58 58 THR CG2 C 21.553 0.30 1 628 58 58 THR N N 113.430 0.20 1 629 59 59 GLY H H 8.409 0.02 1 630 59 59 GLY HA2 H 3.934 0.02 2 631 59 59 GLY HA3 H 4.008 0.02 2 632 59 59 GLY C C 174.058 0.30 1 633 59 59 GLY CA C 45.180 0.30 1 634 59 59 GLY N N 111.232 0.20 1 635 60 60 GLU H H 8.042 0.02 1 636 60 60 GLU HA H 4.171 0.02 1 637 60 60 GLU HB2 H 1.957 0.02 2 638 60 60 GLU HB3 H 1.957 0.02 2 639 60 60 GLU HG2 H 2.300 0.02 2 640 60 60 GLU HG3 H 2.246 0.02 2 641 60 60 GLU C C 176.642 0.30 1 642 60 60 GLU CA C 57.085 0.30 1 643 60 60 GLU CB C 29.735 0.30 1 644 60 60 GLU CG C 36.122 0.30 1 645 60 60 GLU N N 120.145 0.20 1 646 61 61 LYS H H 8.370 0.02 1 647 61 61 LYS HA H 4.547 0.02 1 648 61 61 LYS HB2 H 1.348 0.02 2 649 61 61 LYS HB3 H 1.602 0.02 2 650 61 61 LYS HG2 H 1.115 0.02 2 651 61 61 LYS HG3 H 1.381 0.02 2 652 61 61 LYS HD2 H 1.495 0.02 2 653 61 61 LYS HD3 H 1.495 0.02 2 654 61 61 LYS HE2 H 2.922 0.02 2 655 61 61 LYS HE3 H 2.922 0.02 2 656 61 61 LYS C C 174.121 0.30 1 657 61 61 LYS CA C 53.878 0.30 1 658 61 61 LYS CB C 33.540 0.30 1 659 61 61 LYS CG C 25.180 0.30 1 660 61 61 LYS CD C 29.736 0.30 1 661 61 61 LYS CE C 42.459 0.30 1 662 61 61 LYS N N 121.879 0.20 1 663 61 61 LYS NZ N 32.771 0.20 1 664 62 62 PRO HA H 4.251 0.02 1 665 62 62 PRO HB2 H 2.019 0.02 2 666 62 62 PRO HB3 H 1.099 0.02 2 667 62 62 PRO HG2 H 1.464 0.02 2 668 62 62 PRO HG3 H 1.717 0.02 2 669 62 62 PRO HD2 H 3.737 0.02 2 670 62 62 PRO HD3 H 3.601 0.02 2 671 62 62 PRO C C 176.541 0.30 1 672 62 62 PRO CA C 63.605 0.30 1 673 62 62 PRO CB C 32.238 0.30 1 674 62 62 PRO CG C 26.247 0.30 1 675 62 62 PRO CD C 50.125 0.30 1 676 63 63 PHE H H 7.943 0.02 1 677 63 63 PHE HA H 4.660 0.02 1 678 63 63 PHE HB2 H 2.917 0.02 2 679 63 63 PHE HB3 H 2.704 0.02 2 680 63 63 PHE C C 174.496 0.30 1 681 63 63 PHE CA C 57.336 0.30 1 682 63 63 PHE CB C 39.610 0.30 1 683 63 63 PHE N N 117.312 0.20 1 684 64 64 ALA H H 8.980 0.02 1 685 64 64 ALA HA H 5.286 0.02 1 686 64 64 ALA C C 177.790 0.30 1 687 64 64 ALA CA C 50.684 0.30 1 688 64 64 ALA CB C 21.436 0.30 1 689 64 64 ALA N N 126.617 0.20 1 690 65 65 CYS H H 9.350 0.02 1 691 65 65 CYS HA H 4.572 0.02 1 692 65 65 CYS HB2 H 3.431 0.02 2 693 65 65 CYS HB3 H 2.935 0.02 2 694 65 65 CYS C C 176.931 0.30 1 695 65 65 CYS CA C 59.475 0.30 1 696 65 65 CYS CB C 30.332 0.30 1 697 65 65 CYS N N 124.980 0.20 1 698 66 66 ASP H H 9.409 0.02 1 699 66 66 ASP HA H 4.446 0.02 1 700 66 66 ASP HB2 H 2.777 0.02 2 701 66 66 ASP HB3 H 2.708 0.02 2 702 66 66 ASP C C 175.731 0.30 1 703 66 66 ASP CA C 56.488 0.30 1 704 66 66 ASP CB C 40.521 0.30 1 705 66 66 ASP N N 131.410 0.20 1 706 67 67 ILE H H 8.766 0.02 1 707 67 67 ILE HA H 3.895 0.02 1 708 67 67 ILE HB H 1.137 0.02 1 709 67 67 ILE HG12 H 1.095 0.02 2 710 67 67 ILE HG13 H 1.411 0.02 2 711 67 67 ILE C C 177.009 0.30 1 712 67 67 ILE CA C 63.315 0.30 1 713 67 67 ILE CB C 38.284 0.30 1 714 67 67 ILE CG1 C 27.947 0.30 1 715 67 67 ILE CG2 C 16.049 0.30 1 716 67 67 ILE CD1 C 12.083 0.30 1 717 67 67 ILE N N 121.586 0.20 1 718 68 68 CYS H H 8.187 0.02 1 719 68 68 CYS HA H 5.148 0.02 1 720 68 68 CYS HB2 H 3.481 0.02 1 721 68 68 CYS HB3 H 2.804 0.02 1 722 68 68 CYS C C 176.579 0.30 1 723 68 68 CYS CA C 58.195 0.30 1 724 68 68 CYS CB C 32.486 0.30 1 725 68 68 CYS N N 116.287 0.20 1 726 69 69 GLY H H 7.959 0.02 1 727 69 69 GLY HA2 H 4.258 0.02 2 728 69 69 GLY HA3 H 3.870 0.02 2 729 69 69 GLY C C 173.863 0.30 1 730 69 69 GLY CA C 46.076 0.30 1 731 69 69 GLY N N 113.039 0.20 1 732 70 70 ARG H H 8.089 0.02 1 733 70 70 ARG HA H 3.937 0.02 1 734 70 70 ARG HB2 H 1.486 0.02 2 735 70 70 ARG HB3 H 1.202 0.02 2 736 70 70 ARG HG2 H 1.680 0.02 2 737 70 70 ARG HG3 H 1.209 0.02 2 738 70 70 ARG HD2 H 3.051 0.02 2 739 70 70 ARG HD3 H 2.839 0.02 2 740 70 70 ARG HE H 7.115 0.02 1 741 70 70 ARG C C 174.277 0.30 1 742 70 70 ARG CA C 58.123 0.30 1 743 70 70 ARG CB C 30.777 0.30 1 744 70 70 ARG CG C 27.781 0.30 1 745 70 70 ARG CD C 43.478 0.30 1 746 70 70 ARG N N 122.820 0.20 1 747 70 70 ARG NE N 84.698 0.20 1 748 71 71 LYS H H 7.895 0.02 1 749 71 71 LYS HA H 4.819 0.02 1 750 71 71 LYS HB2 H 1.780 0.02 2 751 71 71 LYS HB3 H 1.458 0.02 2 752 71 71 LYS HG2 H 1.201 0.02 2 753 71 71 LYS HG3 H 1.530 0.02 2 754 71 71 LYS HD2 H 1.587 0.02 2 755 71 71 LYS HD3 H 1.666 0.02 2 756 71 71 LYS HE2 H 2.959 0.02 2 757 71 71 LYS HE3 H 2.959 0.02 2 758 71 71 LYS C C 175.713 0.30 1 759 71 71 LYS CA C 55.183 0.30 1 760 71 71 LYS CB C 34.810 0.30 1 761 71 71 LYS CG C 25.003 0.30 1 762 71 71 LYS CD C 28.892 0.30 1 763 71 71 LYS CE C 42.158 0.30 1 764 71 71 LYS N N 120.476 0.20 1 765 71 71 LYS NZ N 32.311 0.20 1 766 72 72 PHE H H 8.647 0.02 1 767 72 72 PHE HA H 4.634 0.02 1 768 72 72 PHE HB2 H 3.444 0.02 2 769 72 72 PHE HB3 H 2.717 0.02 2 770 72 72 PHE C C 174.855 0.30 1 771 72 72 PHE CA C 57.171 0.30 1 772 72 72 PHE CB C 43.255 0.30 1 773 72 72 PHE N N 117.288 0.20 1 774 73 73 ALA H H 9.233 0.02 1 775 73 73 ALA HA H 4.572 0.02 1 776 73 73 ALA C C 177.694 0.30 1 777 73 73 ALA CA C 54.184 0.30 1 778 73 73 ALA CB C 19.812 0.30 1 779 73 73 ALA N N 123.515 0.20 1 780 74 74 ARG H H 7.696 0.02 1 781 74 74 ARG HA H 4.830 0.02 1 782 74 74 ARG HB2 H 2.158 0.02 2 783 74 74 ARG HB3 H 1.662 0.02 2 784 74 74 ARG HG2 H 1.643 0.02 2 785 74 74 ARG HG3 H 1.643 0.02 2 786 74 74 ARG HD2 H 3.253 0.02 2 787 74 74 ARG HD3 H 3.327 0.02 2 788 74 74 ARG HE H 7.966 0.02 1 789 74 74 ARG C C 176.728 0.30 1 790 74 74 ARG CA C 54.072 0.30 1 791 74 74 ARG CB C 34.601 0.30 1 792 74 74 ARG CG C 27.225 0.30 1 793 74 74 ARG CD C 43.408 0.30 1 794 74 74 ARG N N 112.551 0.20 1 795 74 74 ARG NE N 84.724 0.20 1 796 75 75 SER H H 8.513 0.02 1 797 75 75 SER HA H 3.042 0.02 1 798 75 75 SER HB2 H 3.243 0.02 2 799 75 75 SER HB3 H 3.121 0.02 2 800 75 75 SER C C 177.474 0.30 1 801 75 75 SER CA C 60.968 0.30 1 802 75 75 SER CB C 62.058 0.30 1 803 75 75 SER N N 119.790 0.20 1 804 76 76 ASP H H 8.794 0.02 1 805 76 76 ASP HA H 4.196 0.02 1 806 76 76 ASP HB2 H 2.653 0.02 2 807 76 76 ASP HB3 H 2.579 0.02 2 808 76 76 ASP C C 178.571 0.30 1 809 76 76 ASP CA C 56.786 0.30 1 810 76 76 ASP CB C 39.113 0.30 1 811 76 76 ASP N N 120.525 0.20 1 812 77 77 GLU H H 7.021 0.02 1 813 77 77 GLU HA H 3.857 0.02 1 814 77 77 GLU HB2 H 2.278 0.02 2 815 77 77 GLU HB3 H 2.127 0.02 2 816 77 77 GLU HG2 H 2.318 0.02 2 817 77 77 GLU HG3 H 2.263 0.02 2 818 77 77 GLU C C 178.758 0.30 1 819 77 77 GLU CA C 58.413 0.30 1 820 77 77 GLU CB C 30.084 0.30 1 821 77 77 GLU CG C 36.527 0.30 1 822 77 77 GLU N N 120.853 0.20 1 823 78 78 ARG H H 7.046 0.02 1 824 78 78 ARG HA H 2.709 0.02 1 825 78 78 ARG HB2 H 1.403 0.02 2 826 78 78 ARG HB3 H 2.010 0.02 2 827 78 78 ARG HG2 H 1.514 0.02 2 828 78 78 ARG HG3 H 1.459 0.02 2 829 78 78 ARG HD2 H 3.290 0.02 2 830 78 78 ARG HD3 H 2.929 0.02 2 831 78 78 ARG HE H 7.641 0.02 1 832 78 78 ARG C C 177.728 0.30 1 833 78 78 ARG CA C 59.465 0.30 1 834 78 78 ARG CB C 28.205 0.30 1 835 78 78 ARG CG C 26.392 0.30 1 836 78 78 ARG CD C 43.061 0.30 1 837 78 78 ARG N N 120.512 0.20 1 838 78 78 ARG NE N 82.654 0.20 1 839 79 79 LYS H H 8.103 0.02 1 840 79 79 LYS HA H 3.943 0.02 1 841 79 79 LYS HB2 H 1.872 0.02 2 842 79 79 LYS HB3 H 1.872 0.02 2 843 79 79 LYS HG2 H 1.348 0.02 2 844 79 79 LYS HG3 H 1.458 0.02 2 845 79 79 LYS HD2 H 1.625 0.02 2 846 79 79 LYS HD3 H 1.625 0.02 2 847 79 79 LYS HE2 H 2.895 0.02 2 848 79 79 LYS HE3 H 2.895 0.02 2 849 79 79 LYS C C 179.180 0.30 1 850 79 79 LYS CA C 59.988 0.30 1 851 79 79 LYS CB C 32.098 0.30 1 852 79 79 LYS CG C 24.933 0.30 1 853 79 79 LYS CD C 29.309 0.30 1 854 79 79 LYS CE C 42.089 0.30 1 855 79 79 LYS N N 120.512 0.20 1 856 79 79 LYS NZ N 33.112 0.20 1 857 80 80 ARG H H 7.683 0.02 1 858 80 80 ARG HA H 3.937 0.02 1 859 80 80 ARG HB2 H 1.825 0.02 2 860 80 80 ARG HB3 H 1.808 0.02 2 861 80 80 ARG HG2 H 1.559 0.02 2 862 80 80 ARG HG3 H 1.608 0.02 2 863 80 80 ARG HD2 H 3.226 0.02 2 864 80 80 ARG HD3 H 3.122 0.02 2 865 80 80 ARG HE H 7.375 0.02 1 866 80 80 ARG C C 178.633 0.30 1 867 80 80 ARG CA C 59.593 0.30 1 868 80 80 ARG CB C 30.221 0.30 1 869 80 80 ARG CG C 27.920 0.30 1 870 80 80 ARG CD C 43.478 0.30 1 871 80 80 ARG N N 118.411 0.20 1 872 80 80 ARG NE N 84.419 0.20 1 873 81 81 HIS H H 7.569 0.02 1 874 81 81 HIS HA H 4.233 0.02 1 875 81 81 HIS HB2 H 3.080 0.02 2 876 81 81 HIS HB3 H 2.892 0.02 2 877 81 81 HIS C C 176.410 0.30 1 878 81 81 HIS CA C 59.091 0.30 1 879 81 81 HIS CB C 28.096 0.30 1 880 81 81 HIS N N 118.460 0.20 1 881 82 82 THR H H 8.086 0.02 1 882 82 82 THR HA H 3.694 0.02 1 883 82 82 THR HB H 4.328 0.02 1 884 82 82 THR HG2 H 1.573 0.02 1 885 82 82 THR C C 175.574 0.30 1 886 82 82 THR CA C 66.729 0.30 1 887 82 82 THR CB C 69.679 0.30 1 888 82 82 THR CG2 C 22.125 0.30 1 889 82 82 THR N N 111.099 0.20 1 890 83 83 LYS H H 7.031 0.02 1 891 83 83 LYS HA H 3.967 0.02 1 892 83 83 LYS HB2 H 1.863 0.02 2 893 83 83 LYS HB3 H 1.863 0.02 2 894 83 83 LYS HG2 H 1.475 0.02 2 895 83 83 LYS HG3 H 1.564 0.02 2 896 83 83 LYS HD2 H 1.679 0.02 2 897 83 83 LYS HD3 H 1.679 0.02 2 898 83 83 LYS HE2 H 2.950 0.02 2 899 83 83 LYS HE3 H 2.950 0.02 2 900 83 83 LYS C C 178.589 0.30 1 901 83 83 LYS CA C 58.769 0.30 1 902 83 83 LYS CB C 32.098 0.30 1 903 83 83 LYS CG C 25.003 0.30 1 904 83 83 LYS CD C 29.115 0.30 1 905 83 83 LYS CE C 41.987 0.30 1 906 83 83 LYS N N 118.875 0.20 1 907 83 83 LYS NZ N 32.845 0.20 1 908 84 84 ILE H H 7.781 0.02 1 909 84 84 ILE HA H 3.932 0.02 1 910 84 84 ILE HB H 1.739 0.02 1 911 84 84 ILE HG12 H 0.750 0.02 2 912 84 84 ILE HG13 H 0.938 0.02 2 913 84 84 ILE C C 177.415 0.30 1 914 84 84 ILE CA C 63.315 0.30 1 915 84 84 ILE CB C 37.373 0.30 1 916 84 84 ILE CG1 C 26.409 0.30 1 917 84 84 ILE CG2 C 16.454 0.30 1 918 84 84 ILE CD1 C 14.268 0.30 1 919 84 84 ILE N N 116.276 0.20 1 920 85 85 HIS H H 7.253 0.02 1 921 85 85 HIS HA H 4.735 0.02 1 922 85 85 HIS HB2 H 3.155 0.02 2 923 85 85 HIS HB3 H 3.356 0.02 2 924 85 85 HIS C C 175.073 0.30 1 925 85 85 HIS CA C 55.250 0.30 1 926 85 85 HIS CB C 28.593 0.30 1 927 85 85 HIS N N 116.984 0.20 1 928 86 86 LEU H H 7.510 0.02 1 929 86 86 LEU HA H 4.346 0.02 1 930 86 86 LEU HB2 H 1.708 0.02 2 931 86 86 LEU HB3 H 1.600 0.02 2 932 86 86 LEU HG H 0.922 0.02 1 933 86 86 LEU HD1 H 0.916 0.02 2 934 86 86 LEU HD2 H 0.855 0.02 2 935 86 86 LEU C C 177.019 0.30 1 936 86 86 LEU CA C 55.431 0.30 1 937 86 86 LEU CB C 42.261 0.30 1 938 86 86 LEU CG C 26.733 0.30 1 939 86 86 LEU CD1 C 25.114 0.30 2 940 86 86 LEU CD2 C 22.981 0.30 2 941 86 86 LEU N N 120.303 0.20 1 942 87 87 ARG H H 8.114 0.02 1 943 87 87 ARG HA H 4.308 0.02 1 944 87 87 ARG HB2 H 1.762 0.02 2 945 87 87 ARG HB3 H 1.863 0.02 2 946 87 87 ARG HG2 H 1.637 0.02 2 947 87 87 ARG HG3 H 1.805 0.02 2 948 87 87 ARG HD2 H 3.196 0.02 2 949 87 87 ARG HD3 H 3.196 0.02 2 950 87 87 ARG HE H 7.240 0.02 1 951 87 87 ARG C C 176.119 0.30 1 952 87 87 ARG CA C 56.259 0.30 1 953 87 87 ARG CB C 30.429 0.30 1 954 87 87 ARG CG C 27.017 0.30 1 955 87 87 ARG CD C 43.339 0.30 1 956 87 87 ARG N N 120.865 0.20 1 957 87 87 ARG NE N 84.769 0.20 1 958 88 88 GLN H H 8.350 0.02 1 959 88 88 GLN HA H 4.321 0.02 1 960 88 88 GLN HB2 H 2.102 0.02 2 961 88 88 GLN HB3 H 2.000 0.02 2 962 88 88 GLN HG2 H 2.376 0.02 2 963 88 88 GLN HG3 H 2.376 0.02 2 964 88 88 GLN HE21 H 6.825 0.02 2 965 88 88 GLN HE22 H 7.619 0.02 2 966 88 88 GLN C C 175.510 0.30 1 967 88 88 GLN CA C 56.011 0.30 1 968 88 88 GLN CB C 29.421 0.30 1 969 88 88 GLN CG C 33.613 0.30 1 970 88 88 GLN N N 121.806 0.20 1 971 88 88 GLN NE2 N 112.885 0.20 1 972 89 89 LYS H H 8.331 0.02 1 973 89 89 LYS HA H 4.326 0.02 1 974 89 89 LYS HB2 H 1.871 0.02 2 975 89 89 LYS HB3 H 1.771 0.02 2 976 89 89 LYS HG2 H 1.406 0.02 2 977 89 89 LYS HG3 H 1.406 0.02 2 978 89 89 LYS HD2 H 1.680 0.02 2 979 89 89 LYS HD3 H 1.680 0.02 2 980 89 89 LYS HE2 H 2.996 0.02 2 981 89 89 LYS HE3 H 2.996 0.02 2 982 89 89 LYS C C 175.198 0.30 1 983 89 89 LYS CA C 56.366 0.30 1 984 89 89 LYS CB C 33.060 0.30 1 985 89 89 LYS CG C 24.308 0.30 1 986 89 89 LYS CD C 29.031 0.30 1 987 89 89 LYS CE C 42.089 0.30 1 988 89 89 LYS N N 122.954 0.20 1 989 89 89 LYS NZ N 32.555 0.20 1 990 90 90 ASP H H 7.993 0.02 1 991 90 90 ASP HA H 4.365 0.02 1 992 90 90 ASP HB2 H 2.663 0.02 2 993 90 90 ASP HB3 H 2.554 0.02 2 994 90 90 ASP C C 180.756 0.30 1 995 90 90 ASP CA C 56.061 0.30 1 996 90 90 ASP CB C 42.169 0.30 1 997 90 90 ASP N N 127.252 0.20 1 stop_ save_