data_26808 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Egr-1 - DNA complex ; _BMRB_accession_number 26808 _BMRB_flat_file_name bmr26808.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" 512 "13C chemical shifts" 366 "15N chemical shifts" 109 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 26807 'DNA-binding domain of the human Egr-1 in the free state' 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 'Egr-1 DNA complex' _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 'DNA strand 1' $DNA_strand_1 'DNA strand 2' $DNA_strand_2 '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_ save_DNA_strand_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_strand_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ; AGCGTGGGCGTA ; loop_ _Residue_seq_code _Residue_label 1 DA 2 DG 3 DC 4 DG 5 DT 6 DG 7 DG 8 DG 9 DC 10 DG 11 DT 12 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_strand_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_strand_2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ; TACGCCCACGCT ; loop_ _Residue_seq_code _Residue_label 1 DT 2 DA 3 DC 4 DG 5 DC 6 DC 7 DC 8 DA 9 DC 10 DG 11 DC 12 DT 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 $The_Egr-1_zinc-finger_protein Human 9606 Eukaryota Metazoa . . $DNA_strand_1 . . . . . . $DNA_strand_2 . . . . . . 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' . . . . pET49b $DNA_strand_1 'chemical synthesis' . . . . . $DNA_strand_1 '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 $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' $DNA_strand_1 1.5 mM 'natural abundance' $DNA_strand_2 1.5 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_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)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_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _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 303.15 . 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 HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D HCCH-COSY' '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 4.491 0.02 1 2 1 1 PRO HB2 H 1.980 0.02 2 3 1 1 PRO HB3 H 2.338 0.02 2 4 1 1 PRO HG2 H 2.081 0.02 2 5 1 1 PRO HG3 H 2.081 0.02 2 6 1 1 PRO HD2 H 3.665 0.02 2 7 1 1 PRO HD3 H 3.596 0.02 2 8 1 1 PRO C C 176.794 0.30 1 9 1 1 PRO CA C 63.468 0.30 1 10 1 1 PRO CB C 32.152 0.30 1 11 1 1 PRO CG C 26.845 0.30 1 12 1 1 PRO CD C 49.635 0.30 1 13 2 2 GLU H H 8.584 0.02 1 14 2 2 GLU HA H 4.242 0.02 1 15 2 2 GLU HB2 H 2.015 0.02 2 16 2 2 GLU HB3 H 1.961 0.02 2 17 2 2 GLU HG2 H 2.254 0.02 2 18 2 2 GLU HG3 H 2.314 0.02 2 19 2 2 GLU C C 176.474 0.30 1 20 2 2 GLU CA C 56.856 0.30 1 21 2 2 GLU CB C 29.983 0.30 1 22 2 2 GLU CG C 36.036 0.30 1 23 2 2 GLU N N 120.830 0.20 1 24 3 3 ARG H H 8.512 0.02 1 25 3 3 ARG HA H 4.538 0.02 1 26 3 3 ARG HB2 H 1.576 0.02 2 27 3 3 ARG HB3 H 1.335 0.02 2 28 3 3 ARG HG2 H 1.426 0.02 2 29 3 3 ARG HG3 H 1.594 0.02 2 30 3 3 ARG HD2 H 2.943 0.02 2 31 3 3 ARG HD3 H 2.943 0.02 2 32 3 3 ARG HE H 7.119 0.02 1 33 3 3 ARG C C 174.231 0.30 1 34 3 3 ARG CA C 53.744 0.30 1 35 3 3 ARG CB C 31.457 0.30 1 36 3 3 ARG CG C 27.167 0.30 1 37 3 3 ARG CD C 43.979 0.30 1 38 3 3 ARG N N 121.836 0.20 1 39 3 3 ARG NE N 85.456 0.20 1 40 4 4 PRO HA H 4.222 0.02 1 41 4 4 PRO HB2 H 0.868 0.02 2 42 4 4 PRO HB3 H 1.981 0.02 2 43 4 4 PRO HG2 H 1.383 0.02 2 44 4 4 PRO HG3 H 1.576 0.02 2 45 4 4 PRO HD2 H 3.747 0.02 2 46 4 4 PRO HD3 H 3.471 0.02 2 47 4 4 PRO C C 176.771 0.30 1 48 4 4 PRO CA C 63.827 0.30 1 49 4 4 PRO CB C 32.472 0.30 1 50 4 4 PRO CG C 26.376 0.30 1 51 4 4 PRO CD C 50.160 0.30 1 52 5 5 TYR H H 7.808 0.02 1 53 5 5 TYR HA H 4.627 0.02 1 54 5 5 TYR HB2 H 2.974 0.02 2 55 5 5 TYR HB3 H 2.910 0.02 2 56 5 5 TYR C C 174.416 0.30 1 57 5 5 TYR CA C 58.009 0.30 1 58 5 5 TYR CB C 38.099 0.30 1 59 5 5 TYR N N 117.135 0.20 1 60 6 6 ALA H H 8.506 0.02 1 61 6 6 ALA HA H 4.807 0.02 1 62 6 6 ALA C C 175.928 0.30 1 63 6 6 ALA CA C 50.640 0.30 1 64 6 6 ALA CB C 20.467 0.30 1 65 6 6 ALA N N 127.979 0.20 1 66 7 7 CYS H H 8.406 0.02 1 67 7 7 CYS HA H 4.744 0.02 1 68 7 7 CYS HB2 H 2.891 0.02 2 69 7 7 CYS HB3 H 3.130 0.02 2 70 7 7 CYS C C 175.928 0.30 1 71 7 7 CYS CA C 58.225 0.30 1 72 7 7 CYS CB C 40.967 0.30 1 73 7 7 CYS N N 125.705 0.20 1 74 8 8 PRO HA H 4.674 0.02 1 75 8 8 PRO HB2 H 2.190 0.02 2 76 8 8 PRO HB3 H 2.311 0.02 2 77 8 8 PRO HG2 H 1.944 0.02 2 78 8 8 PRO HG3 H 1.944 0.02 2 79 8 8 PRO HD3 H 3.333 0.02 2 80 8 8 PRO C C 177.119 0.30 1 81 8 8 PRO CA C 63.643 0.30 1 82 8 8 PRO CB C 32.058 0.30 1 83 8 8 PRO CG C 26.050 0.30 1 84 8 8 PRO CD C 51.792 0.30 1 85 9 9 VAL H H 8.600 0.02 1 86 9 9 VAL HA H 3.747 0.02 1 87 9 9 VAL HB H 1.852 0.02 1 88 9 9 VAL HG1 H 0.628 0.02 2 89 9 9 VAL HG2 H 0.573 0.02 2 90 9 9 VAL C C 177.238 0.30 1 91 9 9 VAL CA C 64.600 0.30 1 92 9 9 VAL CB C 30.643 0.30 1 93 9 9 VAL CG1 C 20.600 0.30 2 94 9 9 VAL CG2 C 22.336 0.30 2 95 9 9 VAL N N 126.651 0.20 1 96 10 10 GLU H H 8.805 0.02 1 97 10 10 GLU HA H 4.032 0.02 1 98 10 10 GLU HB2 H 2.063 0.02 2 99 10 10 GLU HB3 H 2.063 0.02 2 100 10 10 GLU HG2 H 2.374 0.02 2 101 10 10 GLU HG3 H 2.374 0.02 2 102 10 10 GLU C C 177.132 0.30 1 103 10 10 GLU CA C 59.412 0.30 1 104 10 10 GLU CB C 29.377 0.30 1 105 10 10 GLU CG C 36.051 0.30 1 106 10 10 GLU N N 129.560 0.20 1 107 11 11 SER H H 7.988 0.02 1 108 11 11 SER HA H 4.264 0.02 1 109 11 11 SER HB2 H 3.922 0.02 2 110 11 11 SER HB3 H 4.198 0.02 2 111 11 11 SER C C 172.825 0.30 1 112 11 11 SER CA C 59.268 0.30 1 113 11 11 SER CB C 62.765 0.30 1 114 11 11 SER N N 112.284 0.20 1 115 12 12 CYS H H 7.972 0.02 1 116 12 12 CYS HA H 4.612 0.02 1 117 12 12 CYS HB2 H 3.351 0.02 2 118 12 12 CYS HB3 H 2.688 0.02 2 119 12 12 CYS C C 174.840 0.30 1 120 12 12 CYS CA C 59.978 0.30 1 121 12 12 CYS CB C 30.800 0.30 1 122 12 12 CYS N N 125.844 0.20 1 123 13 13 ASP H H 8.407 0.02 1 124 13 13 ASP HA H 4.823 0.02 1 125 13 13 ASP HB2 H 2.768 0.02 2 126 13 13 ASP HB3 H 2.768 0.02 2 127 13 13 ASP C C 176.665 0.30 1 128 13 13 ASP CA C 53.744 0.30 1 129 13 13 ASP CB C 41.113 0.30 1 130 13 13 ASP N N 123.655 0.20 1 131 14 14 ARG H H 8.305 0.02 1 132 14 14 ARG HA H 4.029 0.02 1 133 14 14 ARG HB2 H 1.124 0.02 2 134 14 14 ARG HB3 H 1.620 0.02 2 135 14 14 ARG HG2 H 1.668 0.02 2 136 14 14 ARG HG3 H 1.613 0.02 2 137 14 14 ARG HD2 H 3.168 0.02 2 138 14 14 ARG HD3 H 3.116 0.02 2 139 14 14 ARG HE H 7.411 0.02 1 140 14 14 ARG C C 175.498 0.30 1 141 14 14 ARG CA C 57.446 0.30 1 142 14 14 ARG CB C 31.115 0.30 1 143 14 14 ARG CG C 28.100 0.30 1 144 14 14 ARG CD C 43.445 0.30 1 145 14 14 ARG N N 121.175 0.20 1 146 14 14 ARG NE N 85.338 0.20 1 147 15 15 ARG H H 7.774 0.02 1 148 15 15 ARG HA H 5.041 0.02 1 149 15 15 ARG HB2 H 1.417 0.02 2 150 15 15 ARG HB3 H 1.778 0.02 2 151 15 15 ARG HG2 H 1.593 0.02 2 152 15 15 ARG HG3 H 1.432 0.02 2 153 15 15 ARG HD2 H 3.281 0.02 2 154 15 15 ARG HD3 H 3.153 0.02 2 155 15 15 ARG HE H 7.051 0.02 1 156 15 15 ARG C C 175.265 0.30 1 157 15 15 ARG CA C 54.245 0.30 1 158 15 15 ARG CB C 33.756 0.30 1 159 15 15 ARG CG C 27.783 0.30 1 160 15 15 ARG CD C 43.445 0.30 1 161 15 15 ARG N N 118.488 0.20 1 162 15 15 ARG NE N 84.433 0.20 1 163 16 16 PHE H H 8.987 0.02 1 164 16 16 PHE HA H 5.098 0.02 1 165 16 16 PHE HB2 H 3.710 0.02 2 166 16 16 PHE HB3 H 2.744 0.02 2 167 16 16 PHE C C 175.944 0.30 1 168 16 16 PHE CA C 57.495 0.30 1 169 16 16 PHE CB C 43.820 0.30 1 170 16 16 PHE N N 118.056 0.20 1 171 17 17 SER H H 8.950 0.02 1 172 17 17 SER HA H 4.827 0.02 1 173 17 17 SER HB2 H 4.326 0.02 2 174 17 17 SER HB3 H 4.170 0.02 2 175 17 17 SER C C 174.321 0.30 1 176 17 17 SER CA C 61.775 0.30 1 177 17 17 SER CB C 64.265 0.30 1 178 17 17 SER N N 117.290 0.20 1 179 18 18 ARG H H 7.900 0.02 1 180 18 18 ARG HA H 4.957 0.02 1 181 18 18 ARG HB2 H 2.166 0.02 2 182 18 18 ARG HB3 H 1.585 0.02 2 183 18 18 ARG HG2 H 1.708 0.02 2 184 18 18 ARG HG3 H 1.649 0.02 2 185 18 18 ARG HD2 H 3.244 0.02 2 186 18 18 ARG HD3 H 3.206 0.02 2 187 18 18 ARG HE H 8.082 0.02 1 188 18 18 ARG C C 177.281 0.30 1 189 18 18 ARG CA C 54.418 0.30 1 190 18 18 ARG CB C 35.806 0.30 1 191 18 18 ARG CG C 26.563 0.30 1 192 18 18 ARG CD C 43.633 0.30 1 193 18 18 ARG N N 116.848 0.20 1 194 18 18 ARG NE N 79.527 0.20 1 195 19 19 SER H H 8.569 0.02 1 196 19 19 SER HA H 3.094 0.02 1 197 19 19 SER HB2 H 3.401 0.02 2 198 19 19 SER HB3 H 3.615 0.02 2 199 19 19 SER C C 176.538 0.30 1 200 19 19 SER CA C 61.051 0.30 1 201 19 19 SER CB C 62.390 0.30 1 202 19 19 SER N N 119.000 0.20 1 203 20 20 ASP H H 8.613 0.02 1 204 20 20 ASP HA H 3.885 0.02 1 205 20 20 ASP HB2 H 2.859 0.02 2 206 20 20 ASP HB3 H 2.517 0.02 2 207 20 20 ASP C C 178.829 0.30 1 208 20 20 ASP CA C 57.884 0.30 1 209 20 20 ASP CB C 39.881 0.30 1 210 20 20 ASP N N 119.039 0.20 1 211 21 21 GLU H H 6.872 0.02 1 212 21 21 GLU HA H 4.101 0.02 1 213 21 21 GLU C C 178.913 0.30 1 214 21 21 GLU CA C 56.394 0.30 1 215 21 21 GLU CB C 30.783 0.30 1 216 21 21 GLU CG C 39.881 0.30 1 217 21 21 GLU N N 120.981 0.20 1 218 22 22 LEU H H 6.868 0.02 1 219 22 22 LEU HA H 3.494 0.02 1 220 22 22 LEU HB2 H 1.300 0.02 2 221 22 22 LEU HB3 H 2.128 0.02 2 222 22 22 LEU HG H 1.677 0.02 1 223 22 22 LEU HD1 H 0.969 0.02 2 224 22 22 LEU HD2 H 1.208 0.02 2 225 22 22 LEU C C 177.299 0.30 1 226 22 22 LEU CA C 57.997 0.30 1 227 22 22 LEU CB C 40.069 0.30 1 228 22 22 LEU CG C 26.376 0.30 1 229 22 22 LEU CD1 C 23.222 0.30 2 230 22 22 LEU CD2 C 23.104 0.30 2 231 22 22 LEU N N 120.616 0.20 1 232 23 23 THR H H 8.281 0.02 1 233 23 23 THR HA H 3.764 0.02 1 234 23 23 THR HB H 4.161 0.02 1 235 23 23 THR HG2 H 1.281 0.02 1 236 23 23 THR C C 175.965 0.30 1 237 23 23 THR CA C 67.091 0.30 1 238 23 23 THR CB C 68.939 0.30 1 239 23 23 THR CG2 C 22.300 0.30 1 240 23 23 THR N N 115.922 0.20 1 241 24 24 ARG H H 7.415 0.02 1 242 24 24 ARG HA H 3.947 0.02 1 243 24 24 ARG HB2 H 1.903 0.02 2 244 24 24 ARG HB3 H 1.992 0.02 2 245 24 24 ARG HG2 H 1.703 0.02 2 246 24 24 ARG HG3 H 1.823 0.02 2 247 24 24 ARG HD2 H 2.910 0.02 2 248 24 24 ARG HD3 H 3.018 0.02 2 249 24 24 ARG HE H 6.560 0.02 1 250 24 24 ARG C C 177.859 0.30 1 251 24 24 ARG CA C 59.884 0.30 1 252 24 24 ARG CB C 31.492 0.30 1 253 24 24 ARG CG C 25.760 0.30 1 254 24 24 ARG CD C 43.539 0.30 1 255 24 24 ARG N N 119.585 0.20 1 256 24 24 ARG NE N 79.802 0.20 1 257 25 25 HIS H H 7.561 0.02 1 258 25 25 HIS HA H 4.257 0.02 1 259 25 25 HIS HB2 H 3.011 0.02 2 260 25 25 HIS HB3 H 3.253 0.02 2 261 25 25 HIS C C 177.841 0.30 1 262 25 25 HIS CA C 59.930 0.30 1 263 25 25 HIS CB C 29.605 0.30 1 264 25 25 HIS N N 118.885 0.20 1 265 26 26 ILE H H 8.599 0.02 1 266 26 26 ILE HA H 3.710 0.02 1 267 26 26 ILE HB H 2.047 0.02 1 268 26 26 ILE HG12 H 1.512 0.02 2 269 26 26 ILE HG13 H 2.155 0.02 2 270 26 26 ILE C C 177.110 0.30 1 271 26 26 ILE CA C 65.825 0.30 1 272 26 26 ILE CB C 38.474 0.30 1 273 26 26 ILE CG1 C 30.690 0.30 1 274 26 26 ILE CG2 C 18.216 0.30 1 275 26 26 ILE CD1 C 14.184 0.30 1 276 26 26 ILE N N 117.452 0.20 1 277 27 27 ARG H H 7.170 0.02 1 278 27 27 ARG HA H 4.536 0.02 1 279 27 27 ARG HB2 H 2.312 0.02 2 280 27 27 ARG HB3 H 1.880 0.02 2 281 27 27 ARG HG2 H 2.124 0.02 2 282 27 27 ARG HG3 H 2.124 0.02 2 283 27 27 ARG HD2 H 3.379 0.02 2 284 27 27 ARG HD3 H 3.379 0.02 2 285 27 27 ARG HE H 7.323 0.02 1 286 27 27 ARG C C 179.529 0.30 1 287 27 27 ARG CA C 59.492 0.30 1 288 27 27 ARG CB C 29.268 0.30 1 289 27 27 ARG CG C 30.139 0.30 1 290 27 27 ARG CD C 44.912 0.30 1 291 27 27 ARG N N 117.392 0.20 1 292 27 27 ARG NE N 85.652 0.20 1 293 28 28 ILE H H 8.401 0.02 1 294 28 28 ILE HA H 3.971 0.02 1 295 28 28 ILE HB H 1.525 0.02 1 296 28 28 ILE HG12 H 1.025 0.02 2 297 28 28 ILE HG13 H 1.120 0.02 2 298 28 28 ILE C C 178.192 0.30 1 299 28 28 ILE CA C 64.694 0.30 1 300 28 28 ILE CB C 38.283 0.30 1 301 28 28 ILE CG1 C 26.470 0.30 1 302 28 28 ILE CG2 C 16.228 0.30 1 303 28 28 ILE CD1 C 15.100 0.30 1 304 28 28 ILE N N 119.782 0.20 1 305 29 29 HIS H H 7.424 0.02 1 306 29 29 HIS HA H 4.719 0.02 1 307 29 29 HIS HB2 H 3.374 0.02 2 308 29 29 HIS HB3 H 3.302 0.02 2 309 29 29 HIS C C 177.386 0.30 1 310 29 29 HIS CA C 56.481 0.30 1 311 29 29 HIS CB C 29.096 0.30 1 312 29 29 HIS N N 116.890 0.20 1 313 30 30 THR H H 8.191 0.02 1 314 30 30 THR HA H 4.316 0.02 1 315 30 30 THR HB H 4.437 0.02 1 316 30 30 THR HG2 H 1.320 0.02 1 317 30 30 THR C C 177.029 0.30 1 318 30 30 THR CA C 62.296 0.30 1 319 30 30 THR CB C 70.455 0.30 1 320 30 30 THR CG2 C 21.780 0.30 1 321 30 30 THR N N 107.519 0.20 1 322 31 31 GLY H H 8.061 0.02 1 323 31 31 GLY HA2 H 3.863 0.02 2 324 31 31 GLY HA3 H 4.156 0.02 2 325 31 31 GLY C C 174.247 0.30 1 326 31 31 GLY CA C 45.790 0.30 1 327 31 31 GLY N N 110.398 0.20 1 328 32 32 GLN H H 7.506 0.02 1 329 32 32 GLN HA H 3.957 0.02 1 330 32 32 GLN HB2 H 1.889 0.02 2 331 32 32 GLN HB3 H 1.889 0.02 2 332 32 32 GLN HG2 H 2.404 0.02 2 333 32 32 GLN HG3 H 2.145 0.02 2 334 32 32 GLN HE21 H 6.946 0.02 2 335 32 32 GLN HE22 H 7.585 0.02 2 336 32 32 GLN C C 175.986 0.30 1 337 32 32 GLN CA C 57.446 0.30 1 338 32 32 GLN CB C 29.322 0.30 1 339 32 32 GLN CG C 33.879 0.30 1 340 32 32 GLN N N 119.528 0.20 1 341 32 32 GLN NE2 N 112.573 0.20 1 342 33 33 LYS H H 8.451 0.02 1 343 33 33 LYS HA H 4.538 0.02 1 344 33 33 LYS HB2 H 1.586 0.02 2 345 33 33 LYS HB3 H 1.586 0.02 2 346 33 33 LYS HG2 H 0.925 0.02 2 347 33 33 LYS HG3 H 0.925 0.02 2 348 33 33 LYS HD2 H 1.492 0.02 2 349 33 33 LYS HD3 H 1.492 0.02 2 350 33 33 LYS HE2 H 2.977 0.02 2 351 33 33 LYS HE3 H 3.034 0.02 2 352 33 33 LYS C C 173.852 0.30 1 353 33 33 LYS CA C 53.890 0.30 1 354 33 33 LYS CB C 35.340 0.30 1 355 33 33 LYS CG C 25.299 0.30 1 356 33 33 LYS CD C 29.656 0.30 1 357 33 33 LYS CE C 42.577 0.30 1 358 33 33 LYS N N 125.191 0.20 1 359 33 33 LYS NZ N 32.922 0.20 1 360 34 34 PRO HA H 4.228 0.02 1 361 34 34 PRO HB2 H 1.989 0.02 2 362 34 34 PRO HB3 H 0.886 0.02 2 363 34 34 PRO HG2 H 1.379 0.02 2 364 34 34 PRO HG3 H 1.575 0.02 2 365 34 34 PRO HD2 H 3.747 0.02 2 366 34 34 PRO HD3 H 3.469 0.02 2 367 34 34 PRO C C 175.910 0.30 1 368 34 34 PRO CA C 63.703 0.30 1 369 34 34 PRO CB C 32.284 0.30 1 370 34 34 PRO CG C 26.282 0.30 1 371 34 34 PRO CD C 49.981 0.30 1 372 35 35 PHE H H 7.821 0.02 1 373 35 35 PHE HA H 4.782 0.02 1 374 35 35 PHE HB2 H 3.199 0.02 2 375 35 35 PHE HB3 H 2.836 0.02 2 376 35 35 PHE C C 174.247 0.30 1 377 35 35 PHE CA C 57.513 0.30 1 378 35 35 PHE CB C 39.881 0.30 1 379 35 35 PHE N N 117.154 0.20 1 380 36 36 GLN H H 8.950 0.02 1 381 36 36 GLN HA H 5.215 0.02 1 382 36 36 GLN HB2 H 2.097 0.02 2 383 36 36 GLN HB3 H 1.943 0.02 2 384 36 36 GLN HG2 H 2.091 0.02 2 385 36 36 GLN HG3 H 1.933 0.02 2 386 36 36 GLN HE21 H 6.812 0.02 2 387 36 36 GLN HE22 H 7.689 0.02 2 388 36 36 GLN C C 174.777 0.30 1 389 36 36 GLN CA C 55.254 0.30 1 390 36 36 GLN CB C 33.284 0.30 1 391 36 36 GLN CG C 34.712 0.30 1 392 36 36 GLN N N 125.531 0.20 1 393 36 36 GLN NE2 N 112.673 0.20 1 394 37 37 CYS H H 9.249 0.02 1 395 37 37 CYS HA H 4.629 0.02 1 396 37 37 CYS HB2 H 3.544 0.02 2 397 37 37 CYS HB3 H 3.037 0.02 2 398 37 37 CYS C C 176.898 0.30 1 399 37 37 CYS CA C 59.881 0.30 1 400 37 37 CYS CB C 29.794 0.30 1 401 37 37 CYS N N 128.849 0.20 1 402 38 38 ARG H H 9.043 0.02 1 403 38 38 ARG HA H 4.377 0.02 1 404 38 38 ARG HB2 H 2.061 0.02 2 405 38 38 ARG HB3 H 1.966 0.02 2 406 38 38 ARG HG2 H 1.817 0.02 2 407 38 38 ARG HG3 H 1.817 0.02 2 408 38 38 ARG HD2 H 3.304 0.02 2 409 38 38 ARG HD3 H 3.304 0.02 2 410 38 38 ARG HE H 7.306 0.02 1 411 38 38 ARG C C 175.689 0.30 1 412 38 38 ARG CA C 57.592 0.30 1 413 38 38 ARG CB C 29.377 0.30 1 414 38 38 ARG CG C 27.314 0.30 1 415 38 38 ARG CD C 43.278 0.30 1 416 38 38 ARG N N 130.053 0.20 1 417 38 38 ARG NE N 84.826 0.20 1 418 39 39 ILE H H 8.887 0.02 1 419 39 39 ILE HA H 3.935 0.02 1 420 39 39 ILE HB H 1.310 0.02 1 421 39 39 ILE HG12 H 1.075 0.02 2 422 39 39 ILE HG13 H 1.506 0.02 2 423 39 39 ILE C C 176.750 0.30 1 424 39 39 ILE CA C 64.078 0.30 1 425 39 39 ILE CB C 38.641 0.30 1 426 39 39 ILE CG1 C 28.345 0.30 1 427 39 39 ILE CG2 C 15.960 0.30 1 428 39 39 ILE CD1 C 13.281 0.30 1 429 39 39 ILE N N 121.953 0.20 1 430 40 40 CYS H H 8.422 0.02 1 431 40 40 CYS HA H 5.125 0.02 1 432 40 40 CYS HB2 H 3.539 0.02 2 433 40 40 CYS HB3 H 2.818 0.02 2 434 40 40 CYS C C 175.774 0.30 1 435 40 40 CYS CA C 58.469 0.30 1 436 40 40 CYS CB C 32.058 0.30 1 437 40 40 CYS N N 117.725 0.20 1 438 41 41 MET H H 8.066 0.02 1 439 41 41 MET HA H 4.456 0.02 1 440 41 41 MET HB2 H 2.532 0.02 2 441 41 41 MET HB3 H 2.246 0.02 2 442 41 41 MET HG2 H 2.625 0.02 2 443 41 41 MET HG3 H 2.330 0.02 2 444 41 41 MET C C 175.095 0.30 1 445 41 41 MET CA C 57.714 0.30 1 446 41 41 MET CB C 28.533 0.30 1 447 41 41 MET CG C 32.753 0.30 1 448 41 41 MET N N 117.476 0.20 1 449 42 42 ARG H H 8.208 0.02 1 450 42 42 ARG HA H 4.200 0.02 1 451 42 42 ARG HB2 H 1.837 0.02 2 452 42 42 ARG HB3 H 1.444 0.02 2 453 42 42 ARG HG2 H 1.631 0.02 2 454 42 42 ARG HG3 H 1.096 0.02 2 455 42 42 ARG HD2 H 2.881 0.02 2 456 42 42 ARG HD3 H 3.214 0.02 2 457 42 42 ARG HE H 7.422 0.02 1 458 42 42 ARG C C 173.907 0.30 1 459 42 42 ARG CA C 57.884 0.30 1 460 42 42 ARG CB C 32.284 0.30 1 461 42 42 ARG CG C 28.064 0.30 1 462 42 42 ARG CD C 44.477 0.30 1 463 42 42 ARG N N 122.708 0.20 1 464 42 42 ARG NE N 86.059 0.20 1 465 43 43 ASN H H 8.007 0.02 1 466 43 43 ASN HA H 5.575 0.02 1 467 43 43 ASN HB2 H 2.916 0.02 2 468 43 43 ASN HB3 H 2.448 0.02 2 469 43 43 ASN HD21 H 6.742 0.02 2 470 43 43 ASN HD22 H 7.219 0.02 2 471 43 43 ASN C C 174.105 0.30 1 472 43 43 ASN CA C 52.672 0.30 1 473 43 43 ASN CB C 41.207 0.30 1 474 43 43 ASN N N 121.328 0.20 1 475 43 43 ASN ND2 N 111.991 0.20 1 476 44 44 PHE H H 9.327 0.02 1 477 44 44 PHE HA H 4.827 0.02 1 478 44 44 PHE HB2 H 2.796 0.02 2 479 44 44 PHE HB3 H 3.527 0.02 2 480 44 44 PHE C C 175.837 0.30 1 481 44 44 PHE CA C 57.620 0.30 1 482 44 44 PHE CB C 43.188 0.30 1 483 44 44 PHE N N 117.869 0.20 1 484 45 45 SER H H 9.785 0.02 1 485 45 45 SER HA H 4.598 0.02 1 486 45 45 SER HB2 H 4.226 0.02 2 487 45 45 SER HB3 H 4.226 0.02 2 488 45 45 SER C C 174.777 0.30 1 489 45 45 SER CA C 60.710 0.30 1 490 45 45 SER CB C 64.411 0.30 1 491 45 45 SER N N 116.953 0.20 1 492 46 46 ARG H H 7.738 0.02 1 493 46 46 ARG HA H 4.795 0.02 1 494 46 46 ARG HB2 H 1.516 0.02 2 495 46 46 ARG HB3 H 2.244 0.02 2 496 46 46 ARG HG2 H 1.872 0.02 2 497 46 46 ARG HG3 H 1.872 0.02 2 498 46 46 ARG HD2 H 2.875 0.02 2 499 46 46 ARG HD3 H 3.297 0.02 2 500 46 46 ARG HE H 6.736 0.02 1 501 46 46 ARG C C 176.126 0.30 1 502 46 46 ARG CA C 55.356 0.30 1 503 46 46 ARG CB C 36.448 0.30 1 504 46 46 ARG CG C 26.934 0.30 1 505 46 46 ARG CD C 44.263 0.30 1 506 46 46 ARG N N 119.238 0.20 1 507 46 46 ARG NE N 77.284 0.20 1 508 47 47 SER H H 7.966 0.02 1 509 47 47 SER HA H 3.455 0.02 1 510 47 47 SER HB2 H 3.182 0.02 2 511 47 47 SER HB3 H 2.999 0.02 2 512 47 47 SER CA C 60.515 0.30 1 513 47 47 SER CB C 64.223 0.30 1 514 47 47 SER N N 118.591 0.20 1 515 48 48 ASP H H 8.655 0.02 1 516 48 48 ASP HA H 4.364 0.02 1 517 48 48 ASP HB2 H 2.544 0.02 2 518 48 48 ASP HB3 H 2.544 0.02 2 519 48 48 ASP C C 178.446 0.30 1 520 48 48 ASP CA C 56.314 0.30 1 521 48 48 ASP CB C 38.142 0.30 1 522 48 48 ASP N N 121.400 0.20 1 523 49 49 HIS H H 7.120 0.02 1 524 49 49 HIS HA H 4.396 0.02 1 525 49 49 HIS HB2 H 3.138 0.02 2 526 49 49 HIS HB3 H 2.891 0.02 2 527 49 49 HIS CA C 54.718 0.30 1 528 49 49 HIS CB C 30.203 0.30 1 529 49 49 HIS N N 118.885 0.20 1 530 50 50 LEU H H 7.684 0.02 1 531 50 50 LEU HA H 3.455 0.02 1 532 50 50 LEU HB2 H 2.151 0.02 2 533 50 50 LEU HB3 H 1.202 0.02 2 534 50 50 LEU HG H 1.649 0.02 1 535 50 50 LEU HD1 H 0.972 0.02 2 536 50 50 LEU HD2 H 1.099 0.02 2 537 50 50 LEU C C 177.408 0.30 1 538 50 50 LEU CA C 58.469 0.30 1 539 50 50 LEU CB C 40.069 0.30 1 540 50 50 LEU CG C 27.400 0.30 1 541 50 50 LEU CD1 C 23.282 0.30 2 542 50 50 LEU CD2 C 26.965 0.30 2 543 50 50 LEU N N 123.904 0.20 1 544 51 51 THR H H 8.156 0.02 1 545 51 51 THR HA H 3.857 0.02 1 546 51 51 THR HB H 4.498 0.02 1 547 51 51 THR HG2 H 1.296 0.02 1 548 51 51 THR CA C 67.673 0.30 1 549 51 51 THR CB C 68.599 0.30 1 550 51 51 THR CG2 C 22.048 0.30 1 551 51 51 THR N N 116.102 0.20 1 552 52 52 THR H H 7.792 0.02 1 553 52 52 THR HA H 4.380 0.02 1 554 52 52 THR HB H 3.986 0.02 1 555 52 52 THR HG2 H 1.450 0.02 1 556 52 52 THR CA C 66.604 0.30 1 557 52 52 THR CB C 66.459 0.30 1 558 52 52 THR CG2 C 22.389 0.30 1 559 52 52 THR N N 109.674 0.20 1 560 53 53 HIS H H 7.918 0.02 1 561 53 53 HIS HA H 4.440 0.02 1 562 53 53 HIS HB2 H 3.287 0.02 2 563 53 53 HIS HB3 H 3.169 0.02 2 564 53 53 HIS C C 176.241 0.30 1 565 53 53 HIS CA C 60.326 0.30 1 566 53 53 HIS CB C 27.408 0.30 1 567 53 53 HIS N N 125.056 0.20 1 568 54 54 ILE H H 8.853 0.02 1 569 54 54 ILE HA H 3.629 0.02 1 570 54 54 ILE HB H 2.118 0.02 1 571 54 54 ILE HG12 H 2.211 0.02 2 572 54 54 ILE HG13 H 1.677 0.02 2 573 54 54 ILE C C 178.001 0.30 1 574 54 54 ILE CA C 66.750 0.30 1 575 54 54 ILE CB C 37.860 0.30 1 576 54 54 ILE CG1 C 31.159 0.30 1 577 54 54 ILE CG2 C 17.935 0.30 1 578 54 54 ILE CD1 C 14.559 0.30 1 579 54 54 ILE N N 123.341 0.20 1 580 55 55 ARG H H 7.269 0.02 1 581 55 55 ARG HA H 4.713 0.02 1 582 55 55 ARG HB2 H 2.100 0.02 2 583 55 55 ARG HB3 H 1.440 0.02 2 584 55 55 ARG HG2 H 2.146 0.02 2 585 55 55 ARG HG3 H 2.054 0.02 2 586 55 55 ARG HD2 H 3.315 0.02 2 587 55 55 ARG HD3 H 3.473 0.02 2 588 55 55 ARG HE H 7.377 0.02 1 589 55 55 ARG C C 179.698 0.30 1 590 55 55 ARG CA C 59.482 0.30 1 591 55 55 ARG CB C 28.662 0.30 1 592 55 55 ARG CG C 30.034 0.30 1 593 55 55 ARG CD C 44.993 0.30 1 594 55 55 ARG N N 117.128 0.20 1 595 55 55 ARG NE N 86.177 0.20 1 596 56 56 THR H H 8.118 0.02 1 597 56 56 THR HA H 4.200 0.02 1 598 56 56 THR HB H 4.207 0.02 1 599 56 56 THR HG2 H 1.484 0.02 1 600 56 56 THR C C 176.289 0.30 1 601 56 56 THR CA C 64.828 0.30 1 602 56 56 THR CB C 68.644 0.30 1 603 56 56 THR CG2 C 21.499 0.30 1 604 56 56 THR N N 112.600 0.20 1 605 57 57 HIS H H 7.605 0.02 1 606 57 57 HIS HA H 4.908 0.02 1 607 57 57 HIS HB2 H 3.415 0.02 2 608 57 57 HIS HB3 H 3.388 0.02 2 609 57 57 HIS C C 177.498 0.30 1 610 57 57 HIS CA C 56.228 0.30 1 611 57 57 HIS CB C 29.888 0.30 1 612 57 57 HIS N N 117.964 0.20 1 613 58 58 THR H H 8.028 0.02 1 614 58 58 THR HA H 4.257 0.02 1 615 58 58 THR HB H 4.485 0.02 1 616 58 58 THR HG2 H 1.331 0.02 1 617 58 58 THR C C 176.992 0.30 1 618 58 58 THR CA C 62.661 0.30 1 619 58 58 THR CB C 70.340 0.30 1 620 58 58 THR CG2 C 21.593 0.30 1 621 58 58 THR N N 107.604 0.20 1 622 59 59 GLY H H 8.073 0.02 1 623 59 59 GLY HA2 H 4.170 0.02 2 624 59 59 GLY HA3 H 3.843 0.02 2 625 59 59 GLY C C 173.971 0.30 1 626 59 59 GLY CA C 45.790 0.30 1 627 59 59 GLY N N 109.812 0.20 1 628 60 60 GLU H H 7.492 0.02 1 629 60 60 GLU HA H 3.993 0.02 1 630 60 60 GLU HB2 H 1.919 0.02 2 631 60 60 GLU HB3 H 1.889 0.02 2 632 60 60 GLU HG2 H 1.998 0.02 2 633 60 60 GLU HG3 H 2.295 0.02 2 634 60 60 GLU C C 176.018 0.30 1 635 60 60 GLU CA C 57.592 0.30 1 636 60 60 GLU CB C 30.360 0.30 1 637 60 60 GLU CG C 36.223 0.30 1 638 60 60 GLU N N 121.536 0.20 1 639 61 61 LYS H H 8.343 0.02 1 640 61 61 LYS HA H 4.586 0.02 1 641 61 61 LYS HB2 H 1.586 0.02 2 642 61 61 LYS HB3 H 1.586 0.02 2 643 61 61 LYS HG2 H 0.883 0.02 2 644 61 61 LYS HG3 H 0.883 0.02 2 645 61 61 LYS HD2 H 1.390 0.02 2 646 61 61 LYS HD3 H 1.390 0.02 2 647 61 61 LYS HE2 H 2.945 0.02 2 648 61 61 LYS HE3 H 2.945 0.02 2 649 61 61 LYS C C 173.671 0.30 1 650 61 61 LYS CA C 53.847 0.30 1 651 61 61 LYS CB C 35.340 0.30 1 652 61 61 LYS CG C 25.299 0.30 1 653 61 61 LYS CD C 29.736 0.30 1 654 61 61 LYS CE C 43.047 0.30 1 655 61 61 LYS N N 126.050 0.20 1 656 61 61 LYS NZ N 32.457 0.20 1 657 62 62 PRO HA H 4.251 0.02 1 658 62 62 PRO HB2 H 2.061 0.02 2 659 62 62 PRO HB3 H 0.735 0.02 2 660 62 62 PRO HG2 H 1.484 0.02 2 661 62 62 PRO HG3 H 1.655 0.02 2 662 62 62 PRO HD2 H 3.655 0.02 2 663 62 62 PRO HD3 H 3.590 0.02 2 664 62 62 PRO C C 176.613 0.30 1 665 62 62 PRO CA C 63.279 0.30 1 666 62 62 PRO CB C 32.378 0.30 1 667 62 62 PRO CG C 26.282 0.30 1 668 62 62 PRO CD C 50.291 0.30 1 669 63 63 PHE H H 7.751 0.02 1 670 63 63 PHE HA H 4.665 0.02 1 671 63 63 PHE HB2 H 2.862 0.02 2 672 63 63 PHE HB3 H 2.685 0.02 2 673 63 63 PHE C C 174.353 0.30 1 674 63 63 PHE CA C 57.419 0.30 1 675 63 63 PHE CB C 40.075 0.30 1 676 63 63 PHE N N 115.125 0.20 1 677 64 64 ALA H H 9.067 0.02 1 678 64 64 ALA HA H 5.326 0.02 1 679 64 64 ALA C C 177.769 0.30 1 680 64 64 ALA CA C 50.546 0.30 1 681 64 64 ALA CB C 21.407 0.30 1 682 64 64 ALA N N 126.602 0.20 1 683 65 65 CYS H H 9.431 0.02 1 684 65 65 CYS HA H 4.620 0.02 1 685 65 65 CYS HB2 H 3.467 0.02 2 686 65 65 CYS HB3 H 2.980 0.02 2 687 65 65 CYS C C 176.956 0.30 1 688 65 65 CYS CA C 59.516 0.30 1 689 65 65 CYS CB C 30.315 0.30 1 690 65 65 CYS N N 125.188 0.20 1 691 66 66 ASP H H 9.409 0.02 1 692 66 66 ASP HA H 4.470 0.02 1 693 66 66 ASP HB2 H 2.774 0.02 2 694 66 66 ASP HB3 H 2.837 0.02 2 695 66 66 ASP C C 175.783 0.30 1 696 66 66 ASP CA C 56.294 0.30 1 697 66 66 ASP CB C 40.641 0.30 1 698 66 66 ASP N N 131.456 0.20 1 699 67 67 ILE H H 8.799 0.02 1 700 67 67 ILE HA H 3.929 0.02 1 701 67 67 ILE HB H 1.170 0.02 1 702 67 67 ILE HG12 H 1.442 0.02 2 703 67 67 ILE HG13 H 1.119 0.02 2 704 67 67 ILE C C 176.974 0.30 1 705 67 67 ILE CA C 63.421 0.30 1 706 67 67 ILE CB C 38.474 0.30 1 707 67 67 ILE CG1 C 28.252 0.30 1 708 67 67 ILE CG2 C 15.966 0.30 1 709 67 67 ILE CD1 C 12.308 0.30 1 710 67 67 ILE N N 121.594 0.20 1 711 68 68 CYS H H 8.234 0.02 1 712 68 68 CYS HA H 5.151 0.02 1 713 68 68 CYS HB2 H 2.822 0.02 1 714 68 68 CYS HB3 H 3.536 0.02 1 715 68 68 CYS C C 176.415 0.30 1 716 68 68 CYS CA C 58.323 0.30 1 717 68 68 CYS CB C 32.660 0.30 1 718 68 68 CYS N N 116.366 0.20 1 719 69 69 GLY H H 7.963 0.02 1 720 69 69 GLY HA2 H 4.271 0.02 2 721 69 69 GLY HA3 H 3.886 0.02 2 722 69 69 GLY C C 173.906 0.30 1 723 69 69 GLY CA C 46.071 0.30 1 724 69 69 GLY N N 112.979 0.20 1 725 70 70 ARG H H 8.145 0.02 1 726 70 70 ARG HA H 3.971 0.02 1 727 70 70 ARG HB2 H 1.206 0.02 2 728 70 70 ARG HB3 H 1.576 0.02 2 729 70 70 ARG HG2 H 1.222 0.02 2 730 70 70 ARG HG3 H 1.630 0.02 2 731 70 70 ARG HD2 H 3.101 0.02 2 732 70 70 ARG HD3 H 2.873 0.02 2 733 70 70 ARG HE H 7.141 0.02 1 734 70 70 ARG C C 174.162 0.30 1 735 70 70 ARG CA C 58.030 0.30 1 736 70 70 ARG CB C 30.737 0.30 1 737 70 70 ARG CG C 27.876 0.30 1 738 70 70 ARG CD C 43.445 0.30 1 739 70 70 ARG N N 123.227 0.20 1 740 70 70 ARG NE N 84.970 0.20 1 741 71 71 LYS H H 7.784 0.02 1 742 71 71 LYS HA H 5.046 0.02 1 743 71 71 LYS HB2 H 1.888 0.02 2 744 71 71 LYS HB3 H 1.409 0.02 2 745 71 71 LYS HG2 H 1.217 0.02 2 746 71 71 LYS HG3 H 1.576 0.02 2 747 71 71 LYS HD2 H 1.695 0.02 2 748 71 71 LYS HE2 H 3.009 0.02 2 749 71 71 LYS HE3 H 3.009 0.02 2 750 71 71 LYS C C 175.477 0.30 1 751 71 71 LYS CA C 55.059 0.30 1 752 71 71 LYS CB C 35.076 0.30 1 753 71 71 LYS CG C 24.964 0.30 1 754 71 71 LYS CD C 29.189 0.30 1 755 71 71 LYS CE C 42.340 0.30 1 756 71 71 LYS N N 120.924 0.20 1 757 71 71 LYS NZ N 32.498 0.20 1 758 72 72 PHE H H 8.676 0.02 1 759 72 72 PHE HA H 4.756 0.02 1 760 72 72 PHE HB2 H 3.476 0.02 2 761 72 72 PHE HB3 H 2.745 0.02 2 762 72 72 PHE C C 175.180 0.30 1 763 72 72 PHE CA C 57.105 0.30 1 764 72 72 PHE CB C 44.289 0.30 1 765 72 72 PHE N N 116.215 0.20 1 766 73 73 ALA H H 9.421 0.02 1 767 73 73 ALA HA H 4.656 0.02 1 768 73 73 ALA C C 177.132 0.30 1 769 73 73 ALA CA C 54.887 0.30 1 770 73 73 ALA CB C 19.905 0.30 1 771 73 73 ALA N N 123.737 0.20 1 772 74 74 ARG H H 7.714 0.02 1 773 74 74 ARG HA H 5.041 0.02 1 774 74 74 ARG HB2 H 2.230 0.02 2 775 74 74 ARG HB3 H 2.230 0.02 2 776 74 74 ARG HG2 H 1.914 0.02 2 777 74 74 ARG HG3 H 1.607 0.02 2 778 74 74 ARG HD2 H 3.274 0.02 2 779 74 74 ARG HD3 H 3.198 0.02 2 780 74 74 ARG HE H 8.064 0.02 1 781 74 74 ARG C C 177.938 0.30 1 782 74 74 ARG CA C 54.100 0.30 1 783 74 74 ARG CB C 36.273 0.30 1 784 74 74 ARG CG C 26.930 0.30 1 785 74 74 ARG CD C 43.633 0.30 1 786 74 74 ARG N N 112.309 0.20 1 787 74 74 ARG NE N 78.910 0.20 1 788 75 75 SER H H 8.632 0.02 1 789 75 75 SER HA H 2.976 0.02 1 790 75 75 SER HB2 H 3.110 0.02 2 791 75 75 SER HB3 H 3.444 0.02 2 792 75 75 SER C C 177.068 0.30 1 793 75 75 SER CA C 60.518 0.30 1 794 75 75 SER CB C 61.582 0.30 1 795 75 75 SER N N 120.672 0.20 1 796 76 76 ASP H H 8.712 0.02 1 797 76 76 ASP HA H 4.386 0.02 1 798 76 76 ASP HB2 H 2.749 0.02 2 799 76 76 ASP HB3 H 2.749 0.02 2 800 76 76 ASP C C 178.722 0.30 1 801 76 76 ASP CA C 56.205 0.30 1 802 76 76 ASP CB C 39.225 0.30 1 803 76 76 ASP N N 120.586 0.20 1 804 77 77 GLU H H 6.736 0.02 1 805 77 77 GLU HA H 4.029 0.02 1 806 77 77 GLU HB2 H 2.331 0.02 2 807 77 77 GLU HB3 H 2.489 0.02 2 808 77 77 GLU HG2 H 2.854 0.02 2 809 77 77 GLU HG3 H 2.854 0.02 2 810 77 77 GLU C C 178.956 0.30 1 811 77 77 GLU CA C 58.517 0.30 1 812 77 77 GLU CB C 29.940 0.30 1 813 77 77 GLU CG C 34.935 0.30 1 814 77 77 GLU N N 121.099 0.20 1 815 78 78 ARG H H 6.868 0.02 1 816 78 78 ARG HA H 2.802 0.02 1 817 78 78 ARG HB2 H 1.425 0.02 2 818 78 78 ARG HB3 H 2.104 0.02 2 819 78 78 ARG HG2 H 1.568 0.02 2 820 78 78 ARG HG3 H 1.568 0.02 2 821 78 78 ARG HD2 H 3.379 0.02 2 822 78 78 ARG HD3 H 3.003 0.02 2 823 78 78 ARG HE H 7.698 0.02 1 824 78 78 ARG C C 177.492 0.30 1 825 78 78 ARG CA C 59.389 0.30 1 826 78 78 ARG CB C 28.473 0.30 1 827 78 78 ARG CG C 26.188 0.30 1 828 78 78 ARG CD C 43.510 0.30 1 829 78 78 ARG N N 120.720 0.20 1 830 78 78 ARG NE N 82.452 0.20 1 831 79 79 LYS H H 8.128 0.02 1 832 79 79 LYS HA H 4.014 0.02 1 833 79 79 LYS HB2 H 1.947 0.02 2 834 79 79 LYS HB3 H 1.908 0.02 2 835 79 79 LYS HG2 H 1.456 0.02 2 836 79 79 LYS HG3 H 1.456 0.02 2 837 79 79 LYS HD2 H 1.756 0.02 2 838 79 79 LYS HD3 H 1.756 0.02 2 839 79 79 LYS HE2 H 3.011 0.02 2 840 79 79 LYS HE3 H 3.011 0.02 2 841 79 79 LYS C C 178.960 0.30 1 842 79 79 LYS CA C 60.039 0.30 1 843 79 79 LYS CB C 32.284 0.30 1 844 79 79 LYS CG C 24.875 0.30 1 845 79 79 LYS CD C 29.096 0.30 1 846 79 79 LYS CE C 42.133 0.30 1 847 79 79 LYS N N 121.082 0.20 1 848 79 79 LYS NZ N 32.783 0.20 1 849 80 80 ARG H H 7.694 0.02 1 850 80 80 ARG HA H 3.986 0.02 1 851 80 80 ARG HB2 H 1.939 0.02 2 852 80 80 ARG HB3 H 1.800 0.02 2 853 80 80 ARG HG2 H 1.689 0.02 2 854 80 80 ARG HG3 H 1.867 0.02 2 855 80 80 ARG HD2 H 3.198 0.02 2 856 80 80 ARG HD3 H 3.314 0.02 2 857 80 80 ARG C C 178.574 0.30 1 858 80 80 ARG CA C 59.995 0.30 1 859 80 80 ARG CB C 30.737 0.30 1 860 80 80 ARG CG C 27.032 0.30 1 861 80 80 ARG CD C 43.914 0.30 1 862 80 80 ARG N N 118.721 0.20 1 863 81 81 HIS H H 7.464 0.02 1 864 81 81 HIS HA H 4.328 0.02 1 865 81 81 HIS HB2 H 3.176 0.02 2 866 81 81 HIS HB3 H 2.999 0.02 2 867 81 81 HIS C C 176.410 0.30 1 868 81 81 HIS CA C 59.295 0.30 1 869 81 81 HIS CB C 28.190 0.30 1 870 81 81 HIS N N 117.712 0.20 1 871 82 82 THR H H 8.279 0.02 1 872 82 82 THR HA H 3.764 0.02 1 873 82 82 THR HB H 4.422 0.02 1 874 82 82 THR HG2 H 1.642 0.02 1 875 82 82 THR C C 175.689 0.30 1 876 82 82 THR CA C 66.769 0.30 1 877 82 82 THR CB C 69.599 0.30 1 878 82 82 THR CG2 C 21.968 0.30 1 879 82 82 THR N N 111.326 0.20 1 880 83 83 LYS H H 7.147 0.02 1 881 83 83 LYS HA H 4.000 0.02 1 882 83 83 LYS HB2 H 1.904 0.02 2 883 83 83 LYS HB3 H 1.904 0.02 2 884 83 83 LYS HG2 H 1.522 0.02 2 885 83 83 LYS HG3 H 1.677 0.02 2 886 83 83 LYS HD2 H 1.750 0.02 2 887 83 83 LYS HD3 H 1.750 0.02 2 888 83 83 LYS HE2 H 3.011 0.02 2 889 83 83 LYS HE3 H 3.011 0.02 2 890 83 83 LYS C C 178.807 0.30 1 891 83 83 LYS CA C 59.107 0.30 1 892 83 83 LYS CB C 32.284 0.30 1 893 83 83 LYS CG C 25.340 0.30 1 894 83 83 LYS CD C 29.377 0.30 1 895 83 83 LYS CE C 42.034 0.30 1 896 83 83 LYS N N 119.266 0.20 1 897 83 83 LYS NZ N 33.036 0.20 1 898 84 84 ILE H H 7.835 0.02 1 899 84 84 ILE HA H 3.962 0.02 1 900 84 84 ILE HB H 1.750 0.02 1 901 84 84 ILE HG12 H 0.974 0.02 2 902 84 84 ILE HG13 H 0.848 0.02 2 903 84 84 ILE C C 177.471 0.30 1 904 84 84 ILE CA C 63.609 0.30 1 905 84 84 ILE CB C 37.536 0.30 1 906 84 84 ILE CG1 C 26.563 0.30 1 907 84 84 ILE CG2 C 16.716 0.30 1 908 84 84 ILE CD1 C 14.090 0.30 1 909 84 84 ILE N N 116.301 0.20 1 910 85 85 HIS H H 7.295 0.02 1 911 85 85 HIS HA H 4.755 0.02 1 912 85 85 HIS HB2 H 3.201 0.02 2 913 85 85 HIS HB3 H 3.381 0.02 2 914 85 85 HIS C C 175.350 0.30 1 915 85 85 HIS CA C 55.545 0.30 1 916 85 85 HIS CB C 28.721 0.30 1 917 85 85 HIS N N 116.853 0.20 1 918 86 86 LEU H H 7.499 0.02 1 919 86 86 LEU HA H 4.371 0.02 1 920 86 86 LEU HB2 H 1.747 0.02 2 921 86 86 LEU HB3 H 1.649 0.02 2 922 86 86 LEU HG H 0.962 0.02 1 923 86 86 LEU HD1 H 0.960 0.02 2 924 86 86 LEU HD2 H 0.896 0.02 2 925 86 86 LEU C C 177.173 0.30 1 926 86 86 LEU CA C 55.543 0.30 1 927 86 86 LEU CB C 42.132 0.30 1 928 86 86 LEU CG C 26.845 0.30 1 929 86 86 LEU CD1 C 25.217 0.30 2 930 86 86 LEU CD2 C 22.922 0.30 2 931 86 86 LEU N N 120.054 0.20 1 932 87 87 ARG H H 7.992 0.02 1 933 87 87 ARG HA H 4.359 0.02 1 934 87 87 ARG HB2 H 1.907 0.02 2 935 87 87 ARG HB3 H 1.806 0.02 2 936 87 87 ARG HG2 H 1.681 0.02 2 937 87 87 ARG HG3 H 1.681 0.02 2 938 87 87 ARG HD2 H 3.236 0.02 2 939 87 87 ARG HD3 H 3.236 0.02 2 940 87 87 ARG HE H 7.238 0.02 1 941 87 87 ARG C C 176.177 0.30 1 942 87 87 ARG CA C 56.220 0.30 1 943 87 87 ARG CB C 30.784 0.30 1 944 87 87 ARG CG C 27.220 0.30 1 945 87 87 ARG CD C 43.633 0.30 1 946 87 87 ARG N N 120.552 0.20 1 947 87 87 ARG NE N 84.983 0.20 1 948 88 88 GLN H H 8.292 0.02 1 949 88 88 GLN HA H 4.370 0.02 1 950 88 88 GLN HB2 H 2.161 0.02 2 951 88 88 GLN HB3 H 2.061 0.02 2 952 88 88 GLN HG2 H 2.412 0.02 2 953 88 88 GLN HG3 H 2.412 0.02 2 954 88 88 GLN HE21 H 7.561 0.02 2 955 88 88 GLN HE22 H 6.917 0.02 2 956 88 88 GLN C C 175.562 0.30 1 957 88 88 GLN CA C 56.016 0.30 1 958 88 88 GLN CB C 29.471 0.30 1 959 88 88 GLN CG C 33.819 0.30 1 960 88 88 GLN N N 121.652 0.20 1 961 88 88 GLN NE2 N 112.543 0.20 1 962 89 89 LYS H H 8.276 0.02 1 963 89 89 LYS HA H 4.395 0.02 1 964 89 89 LYS HB2 H 1.792 0.02 2 965 89 89 LYS HB3 H 1.898 0.02 2 966 89 89 LYS HG2 H 1.473 0.02 2 967 89 89 LYS HG3 H 1.473 0.02 2 968 89 89 LYS HD2 H 1.726 0.02 2 969 89 89 LYS HD3 H 1.726 0.02 2 970 89 89 LYS HE2 H 3.043 0.02 2 971 89 89 LYS HE3 H 3.043 0.02 2 972 89 89 LYS C C 175.182 0.30 1 973 89 89 LYS CA C 56.032 0.30 1 974 89 89 LYS CB C 33.222 0.30 1 975 89 89 LYS CG C 24.406 0.30 1 976 89 89 LYS CD C 29.002 0.30 1 977 89 89 LYS CE C 42.038 0.30 1 978 89 89 LYS N N 122.771 0.20 1 979 89 89 LYS NZ N 32.596 0.20 1 980 90 90 ASP H H 7.975 0.02 1 981 90 90 ASP HA H 4.424 0.02 1 982 90 90 ASP HB2 H 2.606 0.02 2 983 90 90 ASP HB3 H 2.714 0.02 2 984 90 90 ASP C C 180.821 0.30 1 985 90 90 ASP CA C 55.984 0.30 1 986 90 90 ASP CB C 42.097 0.30 1 987 90 90 ASP N N 127.153 0.20 1 stop_ save_