data_4034 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Spectroscopic Studies of the DNA Binding Domain of the Monomer-Binding Nuclear Orphan Receptor, Human ERR2. The Carboxy-Terminal Extension to the Zinc-Finger Region is Unstructured in the Free Form of the Protein. ; _BMRB_accession_number 4034 _BMRB_flat_file_name bmr4034.str _Entry_type update _Submission_date 1997-05-28 _Accession_date 1997-05-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Cys163Ala mutant of the human protein expressed in E. Coli. Residues Ile98-Ser194. This is the DNA binding domain of the complete ERR2 protein identified in Gigere, V., Yang, N., Segui, P., & Evans, R. (1988) PNAS Vol. 331, 91-94. It was expressed as a fusion protein with GST, then cleaved. This left two additional amino acids on the amino terminus (Gly96-Ser97). ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sem Daniel . . 2 Casimiro Danilo . . 3 Kliewer Steven . . 4 Provencal Joan . . 5 Evans Ronald . . 6 Wright Peter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 416 "13C chemical shifts" 96 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-02-17 reformat BMRB 'Format updated to NMR-STAR version 2.1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Sem, D., Casimiro, D., Kliewer, S., Provencal, J., Evans, R., and Wright, P., "NMR Spectroscopic Studies of the DNA-Binding Domain of the Monomer-Binding Nuclear Orphan Receptor, Human ERR2. The Carboxy Terminal Extension to the Zinc-Finger Region is Unstructured in the Free Form of the Protein," J. Biol. Chem. (in press) (1997). ; _Citation_title ; NMR Spectroscopic Studies of the DNA-Binding Domain of the Monomer-Binding Nuclear Orphan Receptor, Human ERR2. The Carboxy Terminal Extension to the Zinc-Finger Region is Unstructured in the Free Form of the Protein. ; _Citation_status 'in press' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sem Daniel . . 2 Casimiro Danilo . . 3 Kliewer Steven . . 4 Provencal Joan . . 5 Evans Ronald . . 6 Wright Peter . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'Journal of Biological Chemistry' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'DNA Binding' ERR ERR2 'Nuclear Hormone' 'Nuclear hormone receptor' 'Secondary structure' 'Zinc Finger' stop_ save_ ################################## # Molecular system description # ################################## save_system_ERR2_C163A _Saveframe_category molecular_system _Mol_system_name 'ERR2 DNA binding domain with a C163A mutation' _Abbreviation_common 'ERR2 C163A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ERR2 C163A' $ERR2_C163A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function 'DNA binding domain' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ERR2_C163A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Estrogen Related Receptor' _Name_variant ERR2_C163A _Abbreviation_common ERRm _Molecular_mass . _Mol_thiol_state 'not reported' _Details ; The DNA binding domain of a nuclear hormone transcription factor with C163A mutation ; ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; AIPKRLCLVCGDIASGYHYG VASCEACKAFFKRTIQGNIE YSCPATNECEITKRRRKSCQ ACRFMKALKVGMLKEGVRLD RVRGGRQKYKRRLDSENS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 97 ALA 2 98 ILE 3 99 PRO 4 100 LYS 5 101 ARG 6 102 LEU 7 103 CYS 8 104 LEU 9 105 VAL 10 106 CYS 11 107 GLY 12 108 ASP 13 109 ILE 14 110 ALA 15 111 SER 16 112 GLY 17 113 TYR 18 114 HIS 19 115 TYR 20 116 GLY 21 117 VAL 22 118 ALA 23 119 SER 24 120 CYS 25 121 GLU 26 122 ALA 27 123 CYS 28 124 LYS 29 125 ALA 30 126 PHE 31 127 PHE 32 128 LYS 33 129 ARG 34 130 THR 35 131 ILE 36 132 GLN 37 133 GLY 38 134 ASN 39 135 ILE 40 136 GLU 41 137 TYR 42 138 SER 43 139 CYS 44 140 PRO 45 141 ALA 46 142 THR 47 143 ASN 48 144 GLU 49 145 CYS 50 146 GLU 51 147 ILE 52 148 THR 53 149 LYS 54 150 ARG 55 151 ARG 56 152 ARG 57 153 LYS 58 154 SER 59 155 CYS 60 156 GLN 61 157 ALA 62 158 CYS 63 159 ARG 64 160 PHE 65 161 MET 66 162 LYS 67 163 ALA 68 164 LEU 69 165 LYS 70 166 VAL 71 167 GLY 72 168 MET 73 169 LEU 74 170 LYS 75 171 GLU 76 172 GLY 77 173 VAL 78 174 ARG 79 175 LEU 80 176 ASP 81 177 ARG 82 178 VAL 83 179 ARG 84 180 GLY 85 181 GLY 86 182 ARG 87 183 GLN 88 184 LYS 89 185 TYR 90 186 LYS 91 187 ARG 92 188 ARG 93 189 LEU 94 190 ASP 95 191 SER 96 192 GLU 97 193 ASN 98 194 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-07 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 4033 "Estrogen Related Receptor" 100.00 98 98.98 98.98 9.83e-63 PDB 1LO1 "Estrogen Related Receptor 2 Dna Binding Domain In Complex With Dna" 98.98 98 100.00 100.00 4.06e-63 DBJ BAC27656 "unnamed protein product [Mus musculus]" 100.00 433 97.96 98.98 1.23e-60 DBJ BAC34898 "unnamed protein product [Mus musculus]" 100.00 433 97.96 98.98 1.04e-60 DBJ BAG73125 "estrogen-related receptor beta [synthetic construct]" 100.00 500 97.96 98.98 3.02e-62 DBJ BAH02305 "estrogen-related receptor beta [Homo sapiens]" 100.00 433 97.96 98.98 1.38e-60 EMBL CAA35779 "unnamed protein product [Homo sapiens]" 100.00 433 98.98 98.98 2.43e-61 EMBL CAA61755 "estrogen receptor related receptor cDNA-2 [Mus musculus]" 100.00 433 97.96 98.98 1.02e-60 EMBL CAG09135 "unnamed protein product [Tetraodon nigroviridis]" 98.98 434 98.97 98.97 9.12e-61 EMBL CDQ87849 "unnamed protein product [Oncorhynchus mykiss]" 77.55 173 97.37 98.68 1.11e-45 GB AAB37687 "mERR-2 [Mus sp.]" 100.00 433 97.96 98.98 1.02e-60 GB AAC99409 "nuclear receptor ERRB2 [Homo sapiens]" 100.00 500 97.96 98.98 3.02e-62 GB AAG29619 "hERRB2 [Homo sapiens]" 100.00 262 97.96 98.98 2.53e-61 GB AAH44858 "Esrrb protein, partial [Mus musculus]" 100.00 434 97.96 98.98 1.20e-60 GB AAI11278 "ESRRB protein [Bos taurus]" 100.00 478 97.96 98.98 1.90e-59 PIR B29345 "steroid hormone receptor ERR2 precursor - human" 100.00 433 98.98 98.98 2.43e-61 PRF 1402310B "cryptic steroid hormone receptor 2" 100.00 433 98.98 98.98 2.43e-61 REF NP_001008516 "steroid hormone receptor ERR2 [Rattus norvegicus]" 100.00 433 98.98 98.98 2.43e-61 REF NP_001152972 "steroid hormone receptor ERR2 isoform 2 [Mus musculus]" 100.00 438 97.96 98.98 9.55e-61 REF NP_001156563 "estrogen-related receptor beta type 2 [Oryzias latipes]" 98.98 431 98.97 98.97 5.51e-61 REF NP_001296931 "steroid hormone receptor ERR2-like [Fundulus heteroclitus]" 98.98 435 97.94 98.97 3.04e-60 REF NP_004443 "steroid hormone receptor ERR2 [Homo sapiens]" 100.00 508 97.96 98.98 6.34e-61 SP O95718 "RecName: Full=Steroid hormone receptor ERR2; AltName: Full=ERR beta-2; AltName: Full=Estrogen receptor-like 2; AltName: Full=Es" 100.00 508 97.96 98.98 6.34e-61 SP P11475 "RecName: Full=Steroid hormone receptor ERR2; AltName: Full=Estrogen receptor-like 2; AltName: Full=Estrogen-related receptor be" 100.00 433 98.98 98.98 2.43e-61 SP Q61539 "RecName: Full=Steroid hormone receptor ERR2; AltName: Full=Estrogen receptor-like 2; AltName: Full=Estrogen-related receptor be" 100.00 433 97.96 98.98 1.04e-60 TPG DAA24995 "TPA: estrogen-related receptor beta [Bos taurus]" 100.00 505 97.96 98.98 2.73e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ERR2_C163A 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_type _Vector_name _Details $ERR2_C163A 'recombinant technology' 'E. Coli' Escherichia coli . plasmid pGEX 'natural source' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details 'This is the DNA binding domain only (no DNA is present)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ERR2_C163A 1 mM '[U-15N; U-13C]' phosphate 20 mM . DTT 10 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 0.1 n/a temperature 300 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 H 1 'methyl protons' ppm 0.0 external direct . . . . H2O N 15 protons ppm 118.04 . indirect . . . 0.101329122 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name 'ERR2 C163A' _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 . 3 PRO CA C 63.1 0.03 1 2 . 4 LYS CA C 56.06 0.03 1 3 . 4 LYS N N 121.59 0.04 1 4 . 4 LYS H H 8.28 0.02 1 5 . 4 LYS HA H 4.27 0.02 1 6 . 4 LYS HB2 H 1.74 0.02 1 7 . 4 LYS HB3 H 1.74 0.02 1 8 . 5 ARG CA C 55.38 0.03 1 9 . 5 ARG N N 122.49 0.04 1 10 . 5 ARG H H 8.35 0.02 1 11 . 5 ARG HA H 4.36 0.02 1 12 . 5 ARG HB2 H 1.67 0.02 1 13 . 5 ARG HB3 H 1.67 0.02 1 14 . 6 LEU CA C 53.47 0.03 1 15 . 6 LEU N N 122.33 0.04 1 16 . 6 LEU H H 7.9 0.02 1 17 . 6 LEU HA H 4.68 0.02 1 18 . 6 LEU HB2 H 1.57 0.02 1 19 . 6 LEU HB3 H 1.57 0.02 1 20 . 6 LEU HG H 1.19 0.02 1 21 . 6 LEU HD1 H 0.89 0.02 2 22 . 6 LEU HD2 H 0.7 0.02 2 23 . 7 CYS CA C 58.92 0.03 1 24 . 7 CYS N N 121.57 0.04 1 25 . 7 CYS H H 9.51 0.02 1 26 . 7 CYS HA H 3.89 0.02 1 27 . 7 CYS HB2 H 3.17 0.02 2 28 . 7 CYS HB3 H 2.5 0.02 2 29 . 8 LEU CA C 57.02 0.03 1 30 . 8 LEU N N 131.87 0.04 1 31 . 8 LEU H H 8.6 0.02 1 32 . 8 LEU HA H 4.12 0.02 1 33 . 8 LEU HB2 H 1.69 0.02 2 34 . 8 LEU HB3 H 1.64 0.02 2 35 . 8 LEU HG H 2.08 0.02 1 36 . 8 LEU HD1 H 1.13 0.02 2 37 . 8 LEU HD2 H 0.99 0.02 2 38 . 9 VAL CA C 65.69 0.03 1 39 . 9 VAL N N 119.22 0.04 1 40 . 9 VAL H H 8.88 0.02 1 41 . 9 VAL HA H 3.74 0.02 1 42 . 9 VAL HB H 2.99 0.02 1 43 . 9 VAL HG1 H 0.87 0.02 1 44 . 9 VAL HG2 H 0.87 0.02 1 45 . 10 CYS CA C 58.74 0.03 1 46 . 10 CYS N N 117.00 0.04 1 47 . 10 CYS H H 8.37 0.02 1 48 . 10 CYS HA H 4.87 0.02 1 49 . 10 CYS HB2 H 2.98 0.02 2 50 . 10 CYS HB3 H 2.15 0.02 2 51 . 11 GLY CA C 46.61 0.03 1 52 . 11 GLY N N 110.99 0.04 1 53 . 11 GLY H H 7.89 0.02 1 54 . 11 GLY HA2 H 4.25 0.02 2 55 . 11 GLY HA3 H 3.81 0.02 2 56 . 12 ASP CA C 53.14 0.03 1 57 . 12 ASP N N 120.68 0.04 1 58 . 12 ASP H H 8.84 0.02 1 59 . 12 ASP HA H 4.76 0.02 1 60 . 12 ASP HB2 H 2.99 0.02 2 61 . 12 ASP HB3 H 2.51 0.02 2 62 . 13 ILE CA C 62.08 0.03 1 63 . 13 ILE N N 120.58 0.04 1 64 . 13 ILE H H 8.76 0.02 1 65 . 13 ILE HA H 3.88 0.02 1 66 . 13 ILE HB H 1.76 0.02 1 67 . 13 ILE HG12 H 1.58 0.02 2 68 . 13 ILE HG13 H 1.31 0.02 2 69 . 13 ILE HG2 H 0.97 0.02 1 70 . 13 ILE HD1 H 0.85 0.02 1 71 . 14 ALA CA C 51.88 0.03 1 72 . 14 ALA N N 127.98 0.04 1 73 . 14 ALA H H 8.53 0.02 1 74 . 14 ALA HA H 3.87 0.02 1 75 . 14 ALA HB H 0.96 0.02 1 76 . 15 SER CA C 57.54 0.03 1 77 . 15 SER N N 116.03 0.04 1 78 . 15 SER H H 8.93 0.02 1 79 . 15 SER HA H 4.74 0.02 1 80 . 16 GLY CA C 44.78 0.03 1 81 . 16 GLY N N 109.49 0.04 1 82 . 16 GLY H H 7.6 0.02 1 83 . 16 GLY HA2 H 3.81 0.02 2 84 . 16 GLY HA3 H 3.68 0.02 2 85 . 17 TYR CA C 56.98 0.03 1 86 . 17 TYR N N 120.22 0.04 1 87 . 17 TYR H H 8.15 0.02 1 88 . 17 TYR HA H 4.49 0.02 1 89 . 17 TYR HB2 H 2.62 0.02 2 90 . 17 TYR HB3 H 2.47 0.02 2 91 . 17 TYR HD1 H 6.85 0.02 1 92 . 17 TYR HD2 H 6.85 0.02 1 93 . 18 HIS CA C 54.7 0.03 1 94 . 18 HIS N N 123.03 0.04 1 95 . 18 HIS H H 8.48 0.02 1 96 . 18 HIS HA H 4.6 0.02 1 97 . 18 HIS HB2 H 2.78 0.02 1 98 . 18 HIS HB3 H 2.78 0.02 1 99 . 19 TYR CA C 57.22 0.03 1 100 . 19 TYR N N 119.67 0.04 1 101 . 19 TYR H H 8.87 0.02 1 102 . 19 TYR HA H 4.33 0.02 1 103 . 19 TYR HB2 H 3.00 0.02 2 104 . 19 TYR HB3 H 2.78 0.02 2 105 . 19 TYR HD1 H 6.99 0.02 1 106 . 19 TYR HD2 H 6.99 0.02 1 107 . 20 GLY CA C 44.91 0.03 1 108 . 20 GLY N N 101.48 0.04 1 109 . 20 GLY H H 8.19 0.02 1 110 . 20 GLY HA2 H 4.49 0.02 2 111 . 20 GLY HA3 H 3.5 0.02 2 112 . 21 VAL CA C 59.74 0.03 1 113 . 21 VAL N N 114.31 0.04 1 114 . 21 VAL H H 7.51 0.02 1 115 . 21 VAL HA H 4.63 0.02 1 116 . 21 VAL HB H 2.03 0.02 1 117 . 21 VAL HG1 H 0.81 0.02 2 118 . 21 VAL HG2 H 0.71 0.02 2 119 . 22 ALA CA C 52.76 0.03 1 120 . 22 ALA N N 128.8 0.04 1 121 . 22 ALA H H 8.45 0.02 1 122 . 22 ALA HA H 4.18 0.02 1 123 . 22 ALA HB H 1.03 0.02 1 124 . 23 SER CA C 56.09 0.03 1 125 . 23 SER N N 116.41 0.04 1 126 . 23 SER H H 8.4 0.02 1 127 . 23 SER HA H 6.12 0.02 1 128 . 23 SER HB2 H 3.79 0.02 1 129 . 23 SER HB3 H 3.79 0.02 1 130 . 24 CYS CA C 57.9 0.03 1 131 . 24 CYS N N 120.52 0.04 1 132 . 24 CYS H H 9.3 0.02 1 133 . 24 CYS HA H 5.15 0.02 1 134 . 24 CYS HB2 H 3.56 0.02 2 135 . 24 CYS HB3 H 2.88 0.02 2 136 . 25 GLU CA C 58.88 0.03 1 137 . 25 GLU N N 119.28 0.04 1 138 . 25 GLU H H 8.86 0.02 1 139 . 26 ALA CA C 55.59 0.03 1 140 . 26 ALA N N 124.15 0.04 1 141 . 26 ALA H H 8.41 0.02 1 142 . 26 ALA HA H 4.26 0.02 1 143 . 26 ALA HB H 1.6 0.02 1 144 . 27 CYS CA C 65.6 0.03 1 145 . 27 CYS N N 124.99 0.04 1 146 . 27 CYS H H 9.51 0.02 1 147 . 27 CYS HA H 4.12 0.02 1 148 . 27 CYS HB2 H 3.01 0.02 1 149 . 27 CYS HB3 H 3.01 0.02 1 150 . 28 LYS CA C 60.42 0.03 1 151 . 28 LYS N N 121.27 0.04 1 152 . 28 LYS H H 7.86 0.02 1 153 . 28 LYS HA H 3.94 0.02 1 154 . 28 LYS HB2 H 1.7 0.02 2 155 . 28 LYS HB3 H 1.59 0.02 2 156 . 29 ALA CA C 55.08 0.03 1 157 . 29 ALA N N 120.44 0.04 1 158 . 29 ALA H H 8.23 0.02 1 159 . 29 ALA HA H 4.13 0.02 1 160 . 29 ALA HB H 1.55 0.02 1 161 . 30 PHE CA C 60.52 0.03 1 162 . 30 PHE N N 119.58 0.04 1 163 . 30 PHE H H 8.35 0.02 1 164 . 30 PHE HA H 4.29 0.02 1 165 . 30 PHE HB2 H 3.38 0.02 2 166 . 30 PHE HB3 H 3.16 0.02 2 167 . 30 PHE HD1 H 7.3 0.02 1 168 . 30 PHE HD2 H 7.3 0.02 1 169 . 31 PHE CA C 63.16 0.03 1 170 . 31 PHE N N 126.34 0.04 1 171 . 31 PHE H H 8.84 0.02 1 172 . 31 PHE HA H 3.74 0.02 1 173 . 31 PHE HB2 H 3.3 0.02 2 174 . 31 PHE HB3 H 3.19 0.02 2 175 . 31 PHE HD1 H 6.79 0.02 1 176 . 31 PHE HD2 H 6.79 0.02 1 177 . 32 LYS CA C 60.08 0.03 1 178 . 32 LYS N N 117.68 0.04 1 179 . 32 LYS H H 8.49 0.02 1 180 . 32 LYS HA H 3.72 0.02 1 181 . 32 LYS HB2 H 1.91 0.02 1 182 . 32 LYS HB3 H 1.91 0.02 1 183 . 33 ARG CA C 58.92 0.03 1 184 . 33 ARG N N 116.88 0.04 1 185 . 33 ARG H H 8.32 0.02 1 186 . 33 ARG HA H 4.02 0.02 1 187 . 33 ARG HB2 H 1.91 0.02 2 188 . 33 ARG HB3 H 1.75 0.02 2 189 . 34 THR CA C 67.05 0.03 1 190 . 34 THR N N 116.86 0.04 1 191 . 34 THR H H 7.61 0.02 1 192 . 34 THR HA H 3.39 0.02 1 193 . 34 THR HB H 3.69 0.02 1 194 . 34 THR HG2 H 0.23 0.02 1 195 . 35 ILE CA C 62.25 0.03 1 196 . 35 ILE N N 119.3 0.04 1 197 . 35 ILE H H 7.68 0.02 1 198 . 35 ILE HA H 3.69 0.02 1 199 . 35 ILE HB H 1.68 0.02 1 200 . 35 ILE HG12 H 1.03 0.02 2 201 . 35 ILE HG13 H 0.7 0.02 2 202 . 35 ILE HG2 H 0.84 0.02 1 203 . 35 ILE HD1 H 0.43 0.02 1 204 . 36 GLN CA C 59.02 0.03 1 205 . 36 GLN N N 118.73 0.04 1 206 . 36 GLN H H 8.6 0.02 1 207 . 36 GLN HA H 3.93 0.02 1 208 . 36 GLN HB2 H 2.04 0.02 2 209 . 36 GLN HB3 H 1.94 0.02 2 210 . 36 GLN HG2 H 2.52 0.02 2 211 . 36 GLN HG3 H 2.25 0.02 2 212 . 37 GLY CA C 44.74 0.03 1 213 . 37 GLY N N 102.87 0.04 1 214 . 37 GLY H H 7.59 0.02 1 215 . 37 GLY HA2 H 4.2 0.02 2 216 . 37 GLY HA3 H 3.37 0.02 2 217 . 38 ASN CA C 53.99 0.03 1 218 . 38 ASN N N 118.91 0.04 1 219 . 38 ASN H H 7.62 0.02 1 220 . 38 ASN HA H 4.22 0.02 1 221 . 38 ASN HB2 H 2.94 0.02 2 222 . 38 ASN HB3 H 2.59 0.02 2 223 . 39 ILE CA C 61.77 0.03 1 224 . 39 ILE N N 117.93 0.04 1 225 . 39 ILE H H 7.67 0.02 1 226 . 39 ILE HA H 3.56 0.02 1 227 . 39 ILE HB H 1.23 0.02 1 228 . 39 ILE HG12 H 0.82 0.02 1 229 . 39 ILE HG13 H 0.82 0.02 1 230 . 39 ILE HG2 H 0.68 0.02 1 231 . 39 ILE HD1 H 0.24 0.02 1 232 . 40 GLU CA C 54.57 0.03 1 233 . 40 GLU N N 125.53 0.04 1 234 . 40 GLU H H 7.96 0.02 1 235 . 40 GLU HA H 4.1 0.02 1 236 . 40 GLU HB2 H 1.81 0.02 2 237 . 40 GLU HB3 H 1.68 0.02 2 238 . 40 GLU HG2 H 2.08 0.02 2 239 . 40 GLU HG3 H 1.99 0.02 2 240 . 41 TYR CA C 55.98 0.03 1 241 . 41 TYR N N 122.56 0.04 1 242 . 41 TYR H H 8.41 0.02 1 243 . 41 TYR HA H 4.96 0.02 1 244 . 41 TYR HB2 H 3.23 0.02 2 245 . 41 TYR HB3 H 2.47 0.02 2 246 . 41 TYR HD1 H 6.95 0.02 1 247 . 41 TYR HD2 H 6.95 0.02 1 248 . 41 TYR HE1 H 6.53 0.02 1 249 . 41 TYR HE2 H 6.53 0.02 1 250 . 42 SER CA C 56.88 0.03 1 251 . 42 SER N N 115.11 0.04 1 252 . 42 SER H H 8.78 0.02 1 253 . 42 SER HA H 4.74 0.02 1 254 . 42 SER HB2 H 3.68 0.02 1 255 . 42 SER HB3 H 3.68 0.02 1 256 . 43 CYS CA C 56.88 0.03 1 257 . 43 CYS N N 132.39 0.04 1 258 . 43 CYS H H 9.14 0.02 1 259 . 43 CYS HA H 4.74 0.02 1 260 . 43 CYS HB2 H 2.85 0.02 1 261 . 43 CYS HB3 H 2.85 0.02 1 262 . 44 PRO CA C 63.74 0.03 1 263 . 45 ALA CA C 51.34 0.03 1 264 . 45 ALA N N 132.58 0.04 1 265 . 45 ALA H H 9.53 0.02 1 266 . 45 ALA HA H 4.75 0.02 1 267 . 45 ALA HB H 1.42 0.02 1 268 . 46 THR CA C 60.73 0.03 1 269 . 46 THR N N 115.08 0.04 1 270 . 46 THR H H 8.74 0.02 1 271 . 46 THR HA H 4.6 0.02 1 272 . 46 THR HB H 4.6 0.02 1 273 . 46 THR HG2 H 1.06 0.02 1 274 . 47 ASN CA C 55.45 0.03 1 275 . 47 ASN N N 118.52 0.04 1 276 . 47 ASN H H 9.26 0.02 1 277 . 47 ASN HA H 4.46 0.02 1 278 . 47 ASN HB2 H 3.03 0.02 1 279 . 47 ASN HB3 H 3.03 0.02 1 280 . 48 GLU CA C 54.94 0.03 1 281 . 48 GLU N N 119.68 0.04 1 282 . 48 GLU H H 8.87 0.02 1 283 . 48 GLU HA H 4.71 0.02 1 284 . 48 GLU HB2 H 1.68 0.02 1 285 . 48 GLU HB3 H 1.68 0.02 1 286 . 49 CYS CA C 61.62 0.03 1 287 . 49 CYS N N 125.9 0.04 1 288 . 49 CYS H H 8.92 0.02 1 289 . 49 CYS HA H 3.89 0.02 1 290 . 49 CYS HB2 H 3.03 0.02 2 291 . 49 CYS HB3 H 2.62 0.02 2 292 . 50 GLU CA C 56.37 0.03 1 293 . 50 GLU N N 122.3 0.04 1 294 . 50 GLU H H 8.48 0.02 1 295 . 50 GLU HA H 4.15 0.02 1 296 . 50 GLU HB2 H 1.92 0.02 1 297 . 50 GLU HB3 H 1.92 0.02 1 298 . 50 GLU HG2 H 2.22 0.02 2 299 . 50 GLU HG3 H 2.07 0.02 2 300 . 51 ILE CA C 59.05 0.03 1 301 . 51 ILE N N 126.52 0.04 1 302 . 51 ILE H H 8.6 0.02 1 303 . 51 ILE HA H 4.23 0.02 1 304 . 51 ILE HB H 2.07 0.02 1 305 . 52 THR CA C 59.67 0.03 1 306 . 52 THR N N 115.94 0.04 1 307 . 52 THR H H 7.57 0.02 1 308 . 52 THR HA H 4.83 0.02 1 309 . 52 THR HB H 4.35 0.02 1 310 . 52 THR HG2 H 1.09 0.02 1 311 . 53 LYS CA C 57.83 0.03 1 312 . 53 LYS N N 121.93 0.04 1 313 . 53 LYS H H 8.32 0.02 1 314 . 53 LYS HA H 4.15 0.02 1 315 . 53 LYS HB2 H 1.82 0.02 1 316 . 53 LYS HB3 H 1.82 0.02 1 317 . 54 ARG CA C 56.98 0.03 1 318 . 54 ARG N N 118.46 0.04 1 319 . 54 ARG H H 8.12 0.02 1 320 . 54 ARG HA H 4.17 0.02 1 321 . 54 ARG HB2 H 1.81 0.02 2 322 . 54 ARG HB3 H 1.75 0.02 2 323 . 55 ARG CA C 56.1 0.03 1 324 . 55 ARG N N 119.4 0.04 1 325 . 55 ARG H H 7.73 0.02 1 326 . 55 ARG HA H 4.33 0.02 1 327 . 55 ARG HB2 H 1.87 0.02 2 328 . 55 ARG HB3 H 1.59 0.02 2 329 . 56 ARG CA C 58.07 0.03 1 330 . 57 LYS CA C 55.93 0.03 1 331 . 57 LYS N N 118.35 0.04 1 332 . 57 LYS H H 8.07 0.02 1 333 . 57 LYS HA H 4.28 0.02 1 334 . 57 LYS HB2 H 1.65 0.02 1 335 . 57 LYS HB3 H 1.65 0.02 1 336 . 58 SER CA C 58.65 0.03 1 337 . 58 SER N N 116.71 0.04 1 338 . 58 SER H H 7.87 0.02 1 339 . 58 SER HA H 4.36 0.02 1 340 . 58 SER HB2 H 3.71 0.02 1 341 . 58 SER HB3 H 3.71 0.02 1 342 . 59 CYS CA C 59.67 0.03 1 343 . 59 CYS N N 125.38 0.04 1 344 . 59 CYS H H 8.07 0.02 1 345 . 59 CYS HA H 4.29 0.02 1 346 . 59 CYS HB2 H 3.06 0.02 2 347 . 59 CYS HB3 H 2.67 0.02 2 348 . 60 GLN CA C 59.1 0.03 1 349 . 60 GLN N N 129.36 0.04 1 350 . 60 GLN H H 8.64 0.02 1 351 . 60 GLN HA H 3.69 0.02 1 352 . 60 GLN HB2 H 1.41 0.02 1 353 . 60 GLN HB3 H 1.41 0.02 1 354 . 60 GLN HG2 H 2.31 0.02 2 355 . 60 GLN HG3 H 2.13 0.02 2 356 . 61 ALA CA C 55.79 0.03 1 357 . 61 ALA N N 122.28 0.04 1 358 . 61 ALA H H 8.2 0.02 1 359 . 61 ALA HA H 4.24 0.02 1 360 . 61 ALA HB H 1.38 0.02 1 361 . 62 CYS CA C 64.9 0.03 1 362 . 62 CYS N N 122.11 0.04 1 363 . 62 CYS H H 9.58 0.02 1 364 . 62 CYS HA H 4.12 0.02 1 365 . 62 CYS HB2 H 3.02 0.02 2 366 . 62 CYS HB3 H 2.64 0.02 2 367 . 63 ARG CA C 60.11 0.03 1 368 . 63 ARG N N 123.46 0.04 1 369 . 63 ARG H H 8.37 0.02 1 370 . 63 ARG HA H 3.79 0.02 1 371 . 63 ARG HB2 H 1.65 0.02 1 372 . 63 ARG HB3 H 1.65 0.02 1 373 . 64 PHE CA C 62.00 0.03 1 374 . 64 PHE N N 119.31 0.04 1 375 . 64 PHE H H 8.65 0.02 1 376 . 64 PHE HA H 4.61 0.02 1 377 . 64 PHE HB2 H 3.69 0.02 2 378 . 64 PHE HB3 H 3.5 0.02 2 379 . 64 PHE HD1 H 7.56 0.02 1 380 . 64 PHE HD2 H 7.56 0.02 1 381 . 64 PHE HE1 H 7.33 0.02 1 382 . 64 PHE HE2 H 7.33 0.02 1 383 . 64 PHE HZ H 7.1 0.02 1 384 . 65 MET CA C 57.93 0.03 1 385 . 65 MET N N 115.96 0.04 1 386 . 65 MET H H 8.44 0.02 1 387 . 65 MET HA H 4.22 0.02 1 388 . 65 MET HB2 H 2.27 0.02 2 389 . 65 MET HB3 H 2.13 0.02 2 390 . 65 MET HG2 H 2.83 0.02 1 391 . 65 MET HG3 H 2.83 0.02 1 392 . 66 LYS CA C 59.43 0.03 1 393 . 66 LYS N N 121.39 0.04 1 394 . 66 LYS H H 8.38 0.02 1 395 . 66 LYS HA H 4.11 0.02 1 396 . 66 LYS HB2 H 2.27 0.02 1 397 . 66 LYS HB3 H 2.27 0.02 1 398 . 67 ALA CA C 55.47 0.03 1 399 . 67 ALA N N 121.17 0.04 1 400 . 67 ALA H H 8.2 0.02 1 401 . 67 ALA HA H 3.91 0.02 1 402 . 67 ALA HB H 1.42 0.02 1 403 . 68 LEU CA C 57.25 0.03 1 404 . 68 LEU N N 115.17 0.04 1 405 . 68 LEU H H 7.84 0.02 1 406 . 68 LEU HA H 4.22 0.02 1 407 . 68 LEU HB2 H 1.92 0.02 1 408 . 68 LEU HB3 H 1.92 0.02 1 409 . 68 LEU HG H 1.43 0.02 1 410 . 68 LEU HD1 H 0.92 0.02 2 411 . 68 LEU HD2 H 0.73 0.02 2 412 . 69 LYS CA C 59.6 0.03 1 413 . 69 LYS N N 123.01 0.04 1 414 . 69 LYS H H 8.48 0.02 1 415 . 69 LYS HA H 4.02 0.02 1 416 . 69 LYS HB2 H 2.05 0.02 1 417 . 69 LYS HB3 H 2.05 0.02 1 418 . 70 VAL CA C 62.26 0.03 1 419 . 70 VAL N N 110.41 0.04 1 420 . 70 VAL H H 8.43 0.02 1 421 . 70 VAL HA H 4.33 0.02 1 422 . 70 VAL HB H 2.47 0.02 1 423 . 70 VAL HG1 H 1.01 0.02 1 424 . 70 VAL HG2 H 1.01 0.02 1 425 . 71 GLY CA C 45.22 0.03 1 426 . 71 GLY N N 105.31 0.04 1 427 . 71 GLY H H 7.33 0.02 1 428 . 71 GLY HA2 H 4.35 0.02 2 429 . 71 GLY HA3 H 3.6 0.02 2 430 . 72 MET CA C 58.65 0.03 1 431 . 72 MET N N 120.61 0.04 1 432 . 72 MET H H 8.09 0.02 1 433 . 72 MET HA H 4.22 0.02 1 434 . 72 MET HB2 H 0.99 0.02 2 435 . 72 MET HB3 H 0.72 0.02 2 436 . 72 MET HG2 H 2.28 0.02 1 437 . 72 MET HG3 H 2.28 0.02 1 438 . 73 LEU CA C 54.3 0.03 1 439 . 73 LEU N N 124.12 0.04 1 440 . 73 LEU H H 8.55 0.02 1 441 . 73 LEU HA H 4.53 0.02 1 442 . 73 LEU HB2 H 1.66 0.02 1 443 . 73 LEU HB3 H 1.66 0.02 1 444 . 73 LEU HG H 1.44 0.02 1 445 . 73 LEU HD1 H 0.88 0.02 2 446 . 73 LEU HD2 H 0.71 0.02 2 447 . 74 LYS CA C 59.24 0.03 1 448 . 74 LYS N N 125.63 0.04 1 449 . 74 LYS H H 8.82 0.02 1 450 . 74 LYS HA H 4.11 0.02 1 451 . 74 LYS HB2 H 1.81 0.02 1 452 . 74 LYS HB3 H 1.81 0.02 1 453 . 75 GLU CA C 58.12 0.03 1 454 . 75 GLU N N 118.54 0.04 1 455 . 75 GLU H H 9.12 0.02 1 456 . 75 GLU HA H 4.17 0.02 1 457 . 75 GLU HB2 H 2.03 0.02 1 458 . 75 GLU HB3 H 2.03 0.02 1 459 . 75 GLU HG2 H 2.32 0.02 1 460 . 75 GLU HG3 H 2.32 0.02 1 461 . 76 GLY CA C 45.97 0.03 1 462 . 76 GLY N N 107.2 0.04 1 463 . 76 GLY H H 8.08 0.02 1 464 . 76 GLY HA2 H 4.07 0.02 2 465 . 76 GLY HA3 H 3.89 0.02 2 466 . 77 VAL CA C 63.00 0.03 1 467 . 77 VAL N N 120.14 0.04 1 468 . 77 VAL H H 7.39 0.02 1 469 . 77 VAL HA H 3.92 0.02 1 470 . 77 VAL HB H 2.00 0.02 1 471 . 77 VAL HG1 H 0.88 0.02 2 472 . 77 VAL HG2 H 0.56 0.02 2 473 . 78 ARG CA C 56.61 0.03 1 474 . 78 ARG N N 124.2 0.04 1 475 . 78 ARG H H 8.1 0.02 1 476 . 78 ARG HA H 4.26 0.02 1 477 . 78 ARG HB2 H 1.83 0.02 1 478 . 78 ARG HB3 H 1.83 0.02 1 479 . 79 LEU CA C 55.11 0.03 1 480 . 79 LEU N N 123.1 0.04 1 481 . 79 LEU H H 8.26 0.02 1 482 . 79 LEU HA H 4.37 0.02 1 483 . 79 LEU HB2 H 1.67 0.02 2 484 . 79 LEU HB3 H 1.61 0.02 2 485 . 80 ASP CA C 54.6 0.03 1 486 . 80 ASP N N 120.85 0.04 1 487 . 80 ASP H H 8.27 0.02 1 488 . 80 ASP HA H 4.58 0.02 1 489 . 80 ASP HB2 H 2.69 0.02 1 490 . 80 ASP HB3 H 2.69 0.02 1 491 . 81 ARG CA C 56.27 0.03 1 492 . 81 ARG N N 120.55 0.04 1 493 . 81 ARG H H 8.13 0.02 1 494 . 81 ARG HA H 4.33 0.02 1 495 . 81 ARG HB2 H 1.83 0.02 2 496 . 81 ARG HB3 H 1.77 0.02 2 497 . 82 VAL CA C 62.74 0.03 1 498 . 82 VAL N N 120.59 0.04 1 499 . 82 VAL H H 8.09 0.02 1 500 . 82 VAL HA H 4.09 0.02 1 501 . 82 VAL HB H 2.09 0.02 1 502 . 82 VAL HG1 H 0.95 0.02 1 503 . 82 VAL HG2 H 0.95 0.02 1 504 . 83 ARG CA C 56.44 0.03 1 505 . 83 ARG N N 124.6 0.04 1 506 . 83 ARG H H 8.43 0.02 1 507 . 83 ARG HA H 4.34 0.02 1 508 . 83 ARG HB2 H 1.81 0.02 1 509 . 83 ARG HB3 H 1.81 0.02 1 510 . 84 GLY CA C 45.49 0.03 1 511 . 84 GLY N N 110.11 0.04 1 512 . 84 GLY H H 8.43 0.02 1 513 . 84 GLY HA2 H 4.00 0.02 1 514 . 84 GLY HA3 H 4.00 0.02 1 515 . 85 GLY CA C 45.42 0.03 1 516 . 85 GLY N N 108.63 0.04 1 517 . 85 GLY H H 8.27 0.02 1 518 . 85 GLY HA2 H 3.99 0.02 1 519 . 85 GLY HA3 H 3.99 0.02 1 520 . 86 ARG CA C 56.34 0.03 1 521 . 86 ARG N N 120.4 0.04 1 522 . 86 ARG H H 8.27 0.02 1 523 . 86 ARG HA H 4.32 0.02 1 524 . 86 ARG HB2 H 1.79 0.02 1 525 . 86 ARG HB3 H 1.79 0.02 1 526 . 87 GLN CA C 56.09 0.03 1 527 . 87 GLN N N 121.27 0.04 1 528 . 87 GLN H H 8.41 0.02 1 529 . 87 GLN HA H 4.29 0.02 1 530 . 87 GLN HB2 H 2.00 0.02 1 531 . 87 GLN HB3 H 2.00 0.02 1 532 . 88 LYS CA C 56.61 0.03 1 533 . 88 LYS N N 122.26 0.04 1 534 . 88 LYS H H 8.26 0.02 1 535 . 88 LYS HA H 4.25 0.02 1 536 . 88 LYS HB2 H 1.65 0.02 1 537 . 88 LYS HB3 H 1.65 0.02 1 538 . 89 TYR CA C 58.65 0.03 1 539 . 89 TYR N N 120.59 0.04 1 540 . 89 TYR H H 8.09 0.02 1 541 . 89 TYR HA H 4.58 0.02 1 542 . 89 TYR HB2 H 3.02 0.02 2 543 . 89 TYR HB3 H 2.92 0.02 2 544 . 89 TYR HD1 H 7.09 0.02 1 545 . 89 TYR HD2 H 7.09 0.02 1 546 . 89 TYR HE1 H 6.82 0.02 1 547 . 89 TYR HE2 H 6.82 0.02 1 548 . 90 LYS CA C 56.17 0.03 1 549 . 90 LYS N N 123.62 0.04 1 550 . 90 LYS H H 8.13 0.02 1 551 . 90 LYS HA H 4.24 0.02 1 552 . 90 LYS HB2 H 1.76 0.02 2 553 . 90 LYS HB3 H 1.68 0.02 2 554 . 90 LYS HG2 H 1.36 0.02 1 555 . 90 LYS HG3 H 1.36 0.02 1 556 . 91 ARG CA C 56.05 0.03 1 557 . 91 ARG N N 122.8 0.04 1 558 . 91 ARG H H 8.24 0.02 1 559 . 91 ARG HA H 4.28 0.02 1 560 . 91 ARG HB2 H 1.78 0.02 1 561 . 91 ARG HB3 H 1.78 0.02 1 562 . 92 ARG CA C 56.06 0.03 1 563 . 92 ARG N N 128.8 0.04 1 564 . 92 ARG H H 8.45 0.02 1 565 . 92 ARG HA H 4.35 0.02 1 566 . 92 ARG HB2 H 1.67 0.02 1 567 . 92 ARG HB3 H 1.67 0.02 1 568 . 93 LEU CA C 55.25 0.03 1 569 . 93 LEU N N 123.65 0.04 1 570 . 93 LEU H H 8.44 0.02 1 571 . 93 LEU HA H 4.38 0.02 1 572 . 93 LEU HB2 H 1.64 0.02 1 573 . 93 LEU HB3 H 1.64 0.02 1 574 . 94 ASP CA C 54.67 0.03 1 575 . 94 ASP N N 120.59 0.04 1 576 . 94 ASP H H 8.37 0.02 1 577 . 94 ASP HA H 4.59 0.02 1 578 . 94 ASP HB2 H 2.68 0.02 1 579 . 94 ASP HB3 H 2.68 0.02 1 580 . 95 SER CA C 58.55 0.03 1 581 . 95 SER N N 114.42 0.04 1 582 . 95 SER H H 8.06 0.02 1 583 . 95 SER HA H 4.41 0.02 1 584 . 95 SER HB2 H 3.93 0.02 2 585 . 95 SER HB3 H 3.88 0.02 2 586 . 96 GLU CA C 56.91 0.03 1 587 . 96 GLU N N 122.12 0.04 1 588 . 96 GLU H H 8.36 0.02 1 589 . 96 GLU HA H 4.33 0.02 1 590 . 96 GLU HB2 H 2.09 0.02 2 591 . 96 GLU HB3 H 2.00 0.02 2 592 . 96 GLU HG2 H 2.27 0.02 1 593 . 96 GLU HG3 H 2.27 0.02 1 594 . 97 ASN CA C 53.31 0.03 1 595 . 97 ASN N N 119.35 0.04 1 596 . 97 ASN H H 8.33 0.02 1 597 . 97 ASN HA H 4.78 0.02 1 598 . 97 ASN HB2 H 2.89 0.02 2 599 . 97 ASN HB3 H 2.73 0.02 2 600 . 98 SER CA C 60.11 0.03 1 601 . 98 SER N N 121.43 0.04 1 602 . 98 SER H H 7.88 0.02 1 603 . 98 SER HA H 4.27 0.02 1 604 . 98 SER HB2 H 3.87 0.02 1 605 . 98 SER HB3 H 3.87 0.02 1 stop_ save_