data_6682 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a Human C2H2-type Zinc Finger Protein ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lytle B. L. . 2 Peterson F. C. . 3 Volkman B. F. . stop_ _BMRB_accession_number 6682 _BMRB_flat_file_name bmr6682.str _Entry_type new _Submission_date 2005-06-09 _Accession_date 2005-09-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 356 '15N chemical shifts' 68 '13C chemical shifts' 278 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure Of A Human C2H2-Type Zinc Solution Structure of a Human C2H2-Type Zinc Finger Protein ; _Citation_status 'in preparation' _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lytle B. L. . 2 Peterson F. C. . 3 Volkman B. F. . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword "zinc finger" "DNA binding" "Structural Genomics" "PSI" "Protein Structure Initiative" "Center for Eukaryotic Structural Genomics" "CESG" stop_ save_ ################################## # Molecular system description # ################################## save_system_ZNF593 _Saveframe_category molecular_system _Mol_system_name "Zinc finger protein 593" _Abbreviation_common ZNF593 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Zinc finger protein 593" $Zinc_finger_protein_593 "ZINC ION" $ZN_2+ stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1ZR9 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_Zinc_finger_protein_593 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Zinc finger protein 593" _Name_variant . _Abbreviation_common ZNF593 _Mol_thiol_state 'all other bound' ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; GHHHHHHLEKAKRRRPDLDE IHRELRPQGSARPQPDPNAE FDPDLPGGGLHRCLACARYF IDSTNLKTHFRSKDHKKRLK QLSVEPYSQEEAERAAGMGS YVPPRRLAVPTEVSTEVPEM DTST ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -7 GLY 2 -6 HIS 3 -5 HIS 4 -4 HIS 5 -3 HIS 6 -2 HIS 7 -1 HIS 8 0 LEU 9 1 GLU 10 2 LYS 11 3 ALA 12 4 LYS 13 5 ARG 14 6 ARG 15 7 ARG 16 8 PRO 17 9 ASP 18 10 LEU 19 11 ASP 20 12 GLU 21 13 ILE 22 14 HIS 23 15 ARG 24 16 GLU 25 17 LEU 26 18 ARG 27 19 PRO 28 20 GLN 29 21 GLY 30 22 SER 31 23 ALA 32 24 ARG 33 25 PRO 34 26 GLN 35 27 PRO 36 28 ASP 37 29 PRO 38 30 ASN 39 31 ALA 40 32 GLU 41 33 PHE 42 34 ASP 43 35 PRO 44 36 ASP 45 37 LEU 46 38 PRO 47 39 GLY 48 40 GLY 49 41 GLY 50 42 LEU 51 43 HIS 52 44 ARG 53 45 CYS 54 46 LEU 55 47 ALA 56 48 CYS 57 49 ALA 58 50 ARG 59 51 TYR 60 52 PHE 61 53 ILE 62 54 ASP 63 55 SER 64 56 THR 65 57 ASN 66 58 LEU 67 59 LYS 68 60 THR 69 61 HIS 70 62 PHE 71 63 ARG 72 64 SER 73 65 LYS 74 66 ASP 75 67 HIS 76 68 LYS 77 69 LYS 78 70 ARG 79 71 LEU 80 72 LYS 81 73 GLN 82 74 LEU 83 75 SER 84 76 VAL 85 77 GLU 86 78 PRO 87 79 TYR 88 80 SER 89 81 GLN 90 82 GLU 91 83 GLU 92 84 ALA 93 85 GLU 94 86 ARG 95 87 ALA 96 88 ALA 97 89 GLY 98 90 MET 99 91 GLY 100 92 SER 101 93 TYR 102 94 VAL 103 95 PRO 104 96 PRO 105 97 ARG 106 98 ARG 107 99 LEU 108 100 ALA 109 101 VAL 110 102 PRO 111 103 THR 112 104 GLU 113 105 VAL 114 106 SER 115 107 THR 116 108 GLU 117 109 VAL 118 110 PRO 119 111 GLU 120 112 MET 121 113 ASP 122 114 THR 123 115 SER 124 116 THR stop_ _Sequence_homology_query_date 2006-03-16 _Sequence_homology_query_revised_last_date 2006-02-23 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 PDB 1ZR9 "A Chain A, Solution Structure Of A HumanC2h2-Type Zinc Finger Protein" 100.00 124 100 100 6e-70 DBJ BAA20369.1 "zinc finger protein [Homo sapiens]" 106.90 116 100 100 1e-62 GenBank AAH02580.1 "Zinc finger protein LOC51042 [Homosapiens]" 106.90 116 100 100 1e-62 GenBank AAH19267.1 "Zinc finger protein LOC51042 [Homosapiens]" 106.90 116 100 100 1e-62 REF NP_056955.1 "zinc finger protein LOC51042 [Homosapiens]" 106.90 116 100 100 1e-62 SWISS-PROT O00488 "ZN593_HUMAN Zinc finger protein 593 (Zincfinger protein T86)" 106.90 116 100 100 1e-62 stop_ save_ ############# # Ligands # ############# save_ZN_2+ _Saveframe_category ligand _Mol_type non-polymer _Name_common 'ZINC (II) ION' _Abbreviation_common Zn _Name_IUPAC . _BMRB_code ZN_2+ _PDB_code ZN _Mol_empirical_formula ZN1 _Mol_charge 2+ _Mol_paramagnetic no _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_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination "Zinc finger protein 593" 53 CYS SG "ZINC ION" . . ZN single coordination "Zinc finger protein 593" 56 CYS SG "ZINC ION" . . ZN single coordination "Zinc finger protein 593" 69 HIS NE2 "ZINC ION" . . ZN single coordination "Zinc finger protein 593" 75 HIS NE2 "ZINC ION" . . ZN stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Zinc_finger_protein_593 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $Zinc_finger_protein_593 'cell free synthesis' . . . . . ; Wheat germ cell-free expression system. ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Zinc_finger_protein_593 0.6 mM "[U-15N; U-13C]" "Bis Tris" 10 mM . NaCl 100 mM . DTT 2 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Task collection stop_ _Details "Bruker Biospin" save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2004 loop_ _Task processing stop_ _Details "F. Delaglio" save_ save_SPSCAN _Saveframe_category software _Name SPSCAN _Version 1.1.0 loop_ _Task "data analysis" stop_ _Details "R.W. Glaser" save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Task "data analysis" stop_ _Details "C. Bartels" save_ save_GARANT _Saveframe_category software _Name GARANT _Version 2.1 loop_ _Task "data analysis" stop_ _Details "C. Bartels" save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.6 loop_ _Task "structure solution" stop_ _Details "T. Herrmann, P. Guentert, K. Wuethrich" save_ save_XPLOR-NIH _Saveframe_category software _Name XPLOR-NIH _Version 2.0.6 loop_ _Task refinement stop_ _Details "G. Marius Clore" save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H-15N HSQC HNCA HNCO HN(CO)CA HNCACB HN(CA)CO C(CO)NH HBHA(CO)NH HCCH-TOCSY 3D 13C-separated NOESY 3D 15N-separated NOESY 3D 13C-separated NOESY (AROMATIC) ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH temperature 298 . K 'ionic strength' 100 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 . direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "Zinc finger protein 593" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 36 ASP N N 122.5 0.15 1 2 36 ASP H H 8.46 0.02 1 3 36 ASP CA C 52.3 0.15 1 4 36 ASP HA H 4.88 0.02 1 5 36 ASP CB C 41.7 0.15 1 6 36 ASP HB2 H 2.81 0.02 2 7 36 ASP HB3 H 2.60 0.02 2 8 37 PRO CD C 51.7 0.15 1 9 37 PRO CA C 63.8 0.15 1 10 37 PRO HA H 4.43 0.02 1 11 37 PRO CB C 32.1 0.15 1 12 37 PRO HB2 H 2.32 0.02 2 13 37 PRO HB3 H 1.98 0.02 2 14 37 PRO CG C 27.1 0.15 1 15 37 PRO HG2 H 2.03 0.02 2 16 37 PRO HG3 H 1.91 0.02 2 17 37 PRO HD2 H 3.86 0.02 1 18 37 PRO HD3 H 3.86 0.02 1 19 37 PRO C C 177.3 0.15 1 20 38 ASN N N 117.2 0.15 1 21 38 ASN H H 8.51 0.02 1 22 38 ASN CA C 53.7 0.15 1 23 38 ASN HA H 4.73 0.02 1 24 38 ASN CB C 39.4 0.15 1 25 38 ASN HB2 H 2.89 0.02 2 26 38 ASN HB3 H 2.78 0.02 2 27 38 ASN ND2 N 114.1 0.15 1 28 38 ASN HD21 H 7.80 0.02 2 29 38 ASN HD22 H 6.96 0.02 2 30 38 ASN C C 175.2 0.15 1 31 39 ALA N N 123.9 0.15 1 32 39 ALA H H 7.86 0.02 1 33 39 ALA CA C 52.9 0.15 1 34 39 ALA HA H 4.30 0.02 1 35 39 ALA HB H 1.42 0.02 1 36 39 ALA CB C 19.6 0.15 1 37 39 ALA C C 177.5 0.15 1 38 40 GLU N N 119.4 0.15 1 39 40 GLU H H 8.20 0.02 1 40 40 GLU CA C 56.6 0.15 1 41 40 GLU HA H 4.29 0.02 1 42 40 GLU CB C 30.7 0.15 1 43 40 GLU HB2 H 1.90 0.02 2 44 40 GLU HB3 H 1.99 0.02 2 45 40 GLU CG C 36.5 0.15 1 46 40 GLU HG3 H 2.18 0.02 2 47 40 GLU C C 175.8 0.15 1 48 41 PHE N N 121.8 0.15 1 49 41 PHE H H 8.10 0.02 1 50 41 PHE CA C 58.0 0.15 1 51 41 PHE HA H 4.45 0.02 1 52 41 PHE CB C 40.5 0.15 1 53 41 PHE HB3 H 3.05 0.02 2 54 41 PHE HD1 H 7.16 0.02 1 55 41 PHE HD2 H 7.16 0.02 1 56 41 PHE HE1 H 7.30 0.02 1 57 41 PHE HE2 H 7.30 0.02 1 58 41 PHE CD1 C 132.1 0.15 1 59 41 PHE CE1 C 131.8 0.15 1 60 41 PHE CZ C 131.0 0.15 1 61 41 PHE HZ H 7.29 0.02 1 62 41 PHE C C 174.5 0.15 1 63 42 ASP N N 126.9 0.15 1 64 42 ASP H H 8.12 0.02 1 65 42 ASP CA C 51.0 0.15 1 66 42 ASP HA H 4.88 0.02 1 67 42 ASP CB C 42.0 0.15 1 68 42 ASP HB2 H 2.61 0.02 2 69 42 ASP HB3 H 2.39 0.02 2 70 42 ASP C C 174.3 0.15 1 71 43 PRO CD C 51.0 0.15 1 72 43 PRO CA C 64.1 0.15 1 73 43 PRO HA H 4.27 0.02 1 74 43 PRO CB C 32.5 0.15 1 75 43 PRO HB2 H 2.35 0.02 2 76 43 PRO HB3 H 2.03 0.02 2 77 43 PRO CG C 27.4 0.15 1 78 43 PRO HG2 H 1.94 0.02 2 79 43 PRO HG3 H 2.02 0.02 2 80 43 PRO HD2 H 3.84 0.02 2 81 43 PRO HD3 H 3.68 0.02 2 82 43 PRO C C 176.9 0.15 1 83 44 ASP N N 118.5 0.15 1 84 44 ASP H H 8.31 0.02 1 85 44 ASP CA C 54.8 0.15 1 86 44 ASP HA H 4.63 0.02 1 87 44 ASP CB C 41.2 0.15 1 88 44 ASP HB2 H 2.74 0.02 2 89 44 ASP HB3 H 2.55 0.02 2 90 44 ASP C C 176.0 0.15 1 91 45 LEU N N 121.5 0.15 1 92 45 LEU H H 7.51 0.02 1 93 45 LEU CA C 52.5 0.15 1 94 45 LEU HA H 4.55 0.02 1 95 45 LEU CB C 42.8 0.15 1 96 45 LEU HB2 H 0.87 0.02 2 97 45 LEU HB3 H 1.25 0.02 2 98 45 LEU CG C 26.5 0.15 1 99 45 LEU HG H 1.31 0.02 1 100 45 LEU HD1 H 0.58 0.02 2 101 45 LEU HD2 H 0.64 0.02 2 102 45 LEU CD1 C 23.1 0.15 1 103 45 LEU CD2 C 25.7 0.15 1 104 45 LEU C C 174.9 0.15 1 105 46 PRO CD C 50.7 0.15 1 106 46 PRO CA C 63.8 0.15 1 107 46 PRO HA H 4.39 0.02 1 108 46 PRO CB C 32.2 0.15 1 109 46 PRO HB2 H 1.63 0.02 2 110 46 PRO HB3 H 2.24 0.02 2 111 46 PRO CG C 27.9 0.15 1 112 46 PRO HG3 H 2.04 0.02 2 113 46 PRO HD2 H 3.78 0.02 2 114 46 PRO HD3 H 3.20 0.02 2 115 46 PRO C C 179.3 0.15 1 116 47 GLY N N 114.0 0.15 1 117 47 GLY H H 9.31 0.02 1 118 47 GLY CA C 47.1 0.15 1 119 47 GLY HA2 H 4.08 0.02 2 120 47 GLY HA3 H 4.20 0.02 2 121 47 GLY C C 175.3 0.15 1 122 48 GLY N N 108.7 0.15 1 123 48 GLY H H 8.12 0.02 1 124 48 GLY CA C 45.9 0.15 1 125 48 GLY HA2 H 3.56 0.02 2 126 48 GLY HA3 H 3.83 0.02 2 127 48 GLY C C 175.3 0.15 1 128 49 GLY N N 106.9 0.15 1 129 49 GLY H H 7.91 0.02 1 130 49 GLY CA C 45.8 0.15 1 131 49 GLY HA2 H 3.96 0.02 2 132 49 GLY HA3 H 3.65 0.02 2 133 49 GLY C C 173.9 0.15 1 134 50 LEU N N 118.1 0.15 1 135 50 LEU H H 7.29 0.02 1 136 50 LEU CA C 55.9 0.15 1 137 50 LEU HA H 4.16 0.02 1 138 50 LEU CB C 42.6 0.15 1 139 50 LEU HB2 H 1.22 0.02 2 140 50 LEU HB3 H 1.31 0.02 2 141 50 LEU CG C 27.3 0.15 1 142 50 LEU HG H 1.58 0.02 1 143 50 LEU HD1 H 0.93 0.02 2 144 50 LEU HD2 H 0.80 0.02 2 145 50 LEU CD1 C 25.7 0.15 1 146 50 LEU CD2 C 23.1 0.15 1 147 50 LEU C C 176.8 0.15 1 148 51 HIS N N 120.0 0.15 1 149 51 HIS H H 8.79 0.02 1 150 51 HIS CA C 54.7 0.15 1 151 51 HIS HA H 4.89 0.02 1 152 51 HIS CB C 30.1 0.15 1 153 51 HIS HB2 H 3.29 0.02 2 154 51 HIS HB3 H 2.70 0.02 2 155 51 HIS CD2 C 120.3 0.15 1 156 51 HIS CE1 C 138.5 0.15 1 157 51 HIS HD2 H 6.94 0.02 1 158 51 HIS HE1 H 8.06 0.02 1 159 51 HIS C C 173.4 0.15 1 160 52 ARG N N 123.4 0.15 1 161 52 ARG H H 8.68 0.02 1 162 52 ARG CA C 54.7 0.15 1 163 52 ARG HA H 5.04 0.02 1 164 52 ARG CB C 34.6 0.15 1 165 52 ARG HB2 H 1.61 0.02 2 166 52 ARG HB3 H 1.44 0.02 2 167 52 ARG CG C 26.4 0.15 1 168 52 ARG HG2 H 1.26 0.02 2 169 52 ARG HG3 H 1.14 0.02 2 170 52 ARG CD C 43.9 0.15 1 171 52 ARG HD2 H 2.97 0.02 2 172 52 ARG HD3 H 3.00 0.02 2 173 52 ARG C C 174.4 0.15 1 174 53 CYS N N 123.6 0.15 1 175 53 CYS H H 8.71 0.02 1 176 53 CYS CA C 58.6 0.15 1 177 53 CYS HA H 4.99 0.02 1 178 53 CYS CB C 31.5 0.15 1 179 53 CYS HB2 H 2.93 0.02 2 180 53 CYS HB3 H 2.77 0.02 2 181 53 CYS C C 177.0 0.15 1 182 54 LEU N N 130.4 0.15 1 183 54 LEU H H 9.31 0.02 1 184 54 LEU CA C 58.0 0.15 1 185 54 LEU HA H 4.13 0.02 1 186 54 LEU CB C 41.8 0.15 1 187 54 LEU HB2 H 1.67 0.02 2 188 54 LEU HB3 H 1.86 0.02 2 189 54 LEU CG C 27.9 0.15 1 190 54 LEU HG H 1.74 0.02 1 191 54 LEU HD1 H 0.98 0.02 2 192 54 LEU HD2 H 0.88 0.02 2 193 54 LEU CD1 C 25.3 0.15 1 194 54 LEU CD2 C 23.4 0.15 1 195 54 LEU C C 179.2 0.15 1 196 55 ALA N N 123.9 0.15 1 197 55 ALA H H 8.37 0.02 1 198 55 ALA CA C 55.8 0.15 1 199 55 ALA HA H 4.14 0.02 1 200 55 ALA HB H 1.43 0.02 1 201 55 ALA CB C 19.3 0.15 1 202 55 ALA C C 179.6 0.15 1 203 56 CYS N N 118.0 0.15 1 204 56 CYS H H 8.94 0.02 1 205 56 CYS CA C 60.5 0.15 1 206 56 CYS HA H 4.20 0.02 1 207 56 CYS CB C 31.1 0.15 1 208 56 CYS HB2 H 2.64 0.02 2 209 56 CYS HB3 H 3.25 0.02 2 210 56 CYS C C 174.6 0.15 1 211 57 ALA N N 122.9 0.15 1 212 57 ALA H H 7.96 0.02 1 213 57 ALA CA C 52.9 0.15 1 214 57 ALA HA H 3.90 0.02 1 215 57 ALA HB H 1.40 0.02 1 216 57 ALA CB C 16.5 0.15 1 217 57 ALA C C 175.7 0.15 1 218 58 ARG N N 115.1 0.15 1 219 58 ARG H H 7.26 0.02 1 220 58 ARG CA C 54.1 0.15 1 221 58 ARG HA H 4.52 0.02 1 222 58 ARG CB C 36.2 0.15 1 223 58 ARG HB2 H 0.96 0.02 2 224 58 ARG HB3 H 1.33 0.02 2 225 58 ARG CG C 26.7 0.15 1 226 58 ARG HG2 H 1.52 0.02 2 227 58 ARG HG3 H 1.36 0.02 2 228 58 ARG CD C 43.7 0.15 1 229 58 ARG HD2 H 2.95 0.02 2 230 58 ARG HD3 H 3.18 0.02 2 231 58 ARG C C 174.0 0.15 1 232 59 TYR N N 120.4 0.15 1 233 59 TYR H H 8.34 0.02 1 234 59 TYR CA C 57.7 0.15 1 235 59 TYR HA H 4.72 0.02 1 236 59 TYR CB C 41.1 0.15 1 237 59 TYR HB2 H 2.96 0.02 2 238 59 TYR HB3 H 2.57 0.02 2 239 59 TYR HD1 H 7.03 0.02 1 240 59 TYR HD2 H 7.03 0.02 1 241 59 TYR HE1 H 6.70 0.02 1 242 59 TYR HE2 H 6.70 0.02 1 243 59 TYR CD1 C 133.3 0.15 1 244 59 TYR CE1 C 118.3 0.15 1 245 59 TYR C C 174.6 0.15 1 246 60 PHE N N 118.0 0.15 1 247 60 PHE H H 8.52 0.02 1 248 60 PHE CA C 56.9 0.15 1 249 60 PHE HA H 4.72 0.02 1 250 60 PHE CB C 43.2 0.15 1 251 60 PHE HB2 H 2.56 0.02 2 252 60 PHE HB3 H 3.09 0.02 2 253 60 PHE HD1 H 7.08 0.02 1 254 60 PHE HD2 H 7.08 0.02 1 255 60 PHE HE1 H 6.73 0.02 1 256 60 PHE HE2 H 6.73 0.02 1 257 60 PHE CD1 C 132.3 0.15 1 258 60 PHE CE1 C 130.6 0.15 1 259 60 PHE CZ C 128.4 0.15 1 260 60 PHE HZ H 5.89 0.02 1 261 60 PHE C C 176.1 0.15 1 262 61 ILE N N 117.1 0.15 1 263 61 ILE H H 8.80 0.02 1 264 61 ILE CA C 64.0 0.15 1 265 61 ILE HA H 3.96 0.02 1 266 61 ILE CB C 39.4 0.15 1 267 61 ILE HB H 1.99 0.02 1 268 61 ILE HG2 H 1.03 0.02 1 269 61 ILE CG2 C 18.3 0.15 1 270 61 ILE CG1 C 27.6 0.15 1 271 61 ILE HG12 H 1.49 0.02 2 272 61 ILE HG13 H 1.32 0.02 2 273 61 ILE HD1 H 0.94 0.02 1 274 61 ILE CD1 C 14.1 0.15 1 275 61 ILE C C 174.5 0.15 1 276 62 ASP N N 115.0 0.15 1 277 62 ASP H H 7.39 0.02 1 278 62 ASP CA C 52.6 0.15 1 279 62 ASP HA H 4.09 0.02 1 280 62 ASP CB C 42.8 0.15 1 281 62 ASP HB3 H 2.93 0.02 2 282 62 ASP C C 175.3 0.15 1 283 63 SER N N 113.7 0.15 1 284 63 SER H H 8.33 0.02 1 285 63 SER CA C 61.1 0.15 1 286 63 SER HA H 3.81 0.02 1 287 63 SER CB C 63.3 0.15 1 288 63 SER HB2 H 3.91 0.02 2 289 63 SER HB3 H 3.78 0.02 2 290 63 SER HG H 2.97 0.02 1 291 64 THR N N 120.2 0.15 1 292 64 THR H H 7.90 0.02 1 293 64 THR CA C 66.7 0.15 1 294 64 THR HA H 3.85 0.02 1 295 64 THR CB C 68.6 0.15 1 296 64 THR HB H 4.13 0.02 1 297 64 THR HG2 H 1.18 0.02 1 298 64 THR CG2 C 19.7 0.15 1 299 64 THR C C 176.5 0.15 1 300 65 ASN N N 121.2 0.15 1 301 65 ASN H H 8.78 0.02 1 302 65 ASN CA C 56.9 0.15 1 303 65 ASN HA H 4.35 0.02 1 304 65 ASN CB C 39.5 0.15 1 305 65 ASN HB2 H 2.73 0.02 2 306 65 ASN HB3 H 2.88 0.02 2 307 65 ASN ND2 N 115.9 0.15 1 308 65 ASN HD21 H 8.69 0.02 2 309 65 ASN HD22 H 7.14 0.02 2 310 65 ASN C C 177.7 0.15 1 311 66 LEU N N 122.5 0.15 1 312 66 LEU H H 7.24 0.02 1 313 66 LEU CA C 58.0 0.15 1 314 66 LEU HA H 2.86 0.02 1 315 66 LEU CB C 41.8 0.15 1 316 66 LEU HB2 H 1.02 0.02 2 317 66 LEU HB3 H 1.86 0.02 2 318 66 LEU CG C 26.7 0.15 1 319 66 LEU HG H 0.93 0.02 1 320 66 LEU HD1 H 0.28 0.02 2 321 66 LEU HD2 H 0.76 0.02 2 322 66 LEU CD1 C 24.4 0.15 1 323 66 LEU CD2 C 26.6 0.15 1 324 66 LEU C C 176.4 0.15 1 325 67 LYS N N 118.5 0.15 1 326 67 LYS H H 7.99 0.02 1 327 67 LYS CA C 60.6 0.15 1 328 67 LYS HA H 3.79 0.02 1 329 67 LYS CB C 32.2 0.15 1 330 67 LYS HB3 H 1.89 0.02 2 331 67 LYS CG C 26.1 0.15 1 332 67 LYS HG2 H 1.63 0.02 2 333 67 LYS HG3 H 1.47 0.02 2 334 67 LYS CD C 29.4 0.15 1 335 67 LYS HD3 H 1.70 0.02 2 336 67 LYS CE C 42.4 0.15 1 337 67 LYS HE3 H 2.98 0.02 2 338 67 LYS C C 180.3 0.15 1 339 68 THR N N 116.1 0.15 1 340 68 THR H H 8.12 0.02 1 341 68 THR CA C 66.6 0.15 1 342 68 THR HA H 3.81 0.02 1 343 68 THR CB C 68.8 0.15 1 344 68 THR HB H 4.13 0.02 1 345 68 THR HG2 H 1.22 0.02 1 346 68 THR CG2 C 22.3 0.15 1 347 68 THR C C 177.4 0.15 1 348 69 HIS N N 122.8 0.15 1 349 69 HIS H H 7.58 0.02 1 350 69 HIS CA C 60.1 0.15 1 351 69 HIS HA H 4.25 0.02 1 352 69 HIS CB C 27.5 0.15 1 353 69 HIS HB2 H 2.56 0.02 2 354 69 HIS HB3 H 2.96 0.02 2 355 69 HIS CD2 C 128.1 0.15 1 356 69 HIS CE1 C 140.0 0.15 1 357 69 HIS HD2 H 6.20 0.02 1 358 69 HIS HE1 H 8.35 0.02 1 359 69 HIS C C 178.7 0.15 1 360 70 PHE N N 120.2 0.15 1 361 70 PHE H H 7.91 0.02 1 362 70 PHE CA C 56.9 0.15 1 363 70 PHE HA H 3.80 0.02 1 364 70 PHE CB C 37.2 0.15 1 365 70 PHE HB3 H 3.11 0.02 2 366 70 PHE HD1 H 6.53 0.02 1 367 70 PHE HD2 H 6.53 0.02 1 368 70 PHE HE1 H 7.57 0.02 1 369 70 PHE HE2 H 7.57 0.02 1 370 70 PHE CD1 C 129.6 0.15 1 371 70 PHE CE1 C 131.7 0.15 1 372 70 PHE CZ C 130.3 0.15 1 373 70 PHE HZ H 7.47 0.02 1 374 70 PHE C C 176.4 0.15 1 375 71 ARG N N 115.5 0.15 1 376 71 ARG H H 7.20 0.02 1 377 71 ARG CA C 56.4 0.15 1 378 71 ARG HA H 4.42 0.02 1 379 71 ARG CB C 30.8 0.15 1 380 71 ARG HB2 H 2.09 0.02 2 381 71 ARG HB3 H 1.86 0.02 2 382 71 ARG CG C 27.7 0.15 1 383 71 ARG HG2 H 1.69 0.02 2 384 71 ARG HG3 H 1.84 0.02 2 385 71 ARG CD C 43.7 0.15 1 386 71 ARG HD3 H 3.24 0.02 2 387 71 ARG C C 176.5 0.15 1 388 72 SER N N 117.2 0.15 1 389 72 SER H H 7.83 0.02 1 390 72 SER CA C 58.9 0.15 1 391 72 SER HA H 4.46 0.02 1 392 72 SER CB C 66.3 0.15 1 393 72 SER HB2 H 4.23 0.02 2 394 72 SER HB3 H 4.22 0.02 2 395 72 SER C C 175.1 0.15 1 396 73 LYS N N 123.2 0.15 1 397 73 LYS H H 8.99 0.02 1 398 73 LYS CA C 59.9 0.15 1 399 73 LYS HA H 4.03 0.02 1 400 73 LYS CB C 32.5 0.15 1 401 73 LYS HB2 H 1.95 0.02 2 402 73 LYS HB3 H 1.91 0.02 2 403 73 LYS CG C 25.4 0.15 1 404 73 LYS HG3 H 1.67 0.02 2 405 73 LYS CD C 29.6 0.15 1 406 73 LYS HD3 H 1.77 0.02 2 407 73 LYS CE C 40.6 0.15 1 408 73 LYS HE3 H 3.07 0.02 2 409 73 LYS C C 179.3 0.15 1 410 74 ASP N N 118.1 0.15 1 411 74 ASP H H 8.50 0.02 1 412 74 ASP CA C 57.3 0.15 1 413 74 ASP HA H 4.39 0.02 1 414 74 ASP CB C 40.6 0.15 1 415 74 ASP HB2 H 2.76 0.02 2 416 74 ASP HB3 H 2.90 0.02 2 417 74 ASP C C 178.6 0.15 1 418 75 HIS N N 119.4 0.15 1 419 75 HIS H H 7.52 0.02 1 420 75 HIS CA C 60.0 0.15 1 421 75 HIS HA H 4.11 0.02 1 422 75 HIS CB C 30.7 0.15 1 423 75 HIS HB2 H 2.97 0.02 2 424 75 HIS HB3 H 1.89 0.02 2 425 75 HIS CD2 C 120.2 0.15 1 426 75 HIS CE1 C 141.7 0.15 1 427 75 HIS HD2 H 7.11 0.02 1 428 75 HIS HE1 H 8.29 0.02 1 429 75 HIS C C 176.3 0.15 1 430 76 LYS N N 117.4 0.15 1 431 76 LYS H H 7.64 0.02 1 432 76 LYS CA C 60.4 0.15 1 433 76 LYS HA H 3.73 0.02 1 434 76 LYS CB C 32.4 0.15 1 435 76 LYS HB3 H 1.90 0.02 2 436 76 LYS CG C 25.9 0.15 1 437 76 LYS HG2 H 1.50 0.02 2 438 76 LYS HG3 H 1.68 0.02 2 439 76 LYS CD C 29.7 0.15 1 440 76 LYS HD2 H 1.63 0.02 2 441 76 LYS HD3 H 1.69 0.02 2 442 76 LYS CE C 42.4 0.15 1 443 76 LYS HE3 H 2.97 0.02 2 444 76 LYS C C 179.5 0.15 1 445 77 LYS N N 119.4 0.15 1 446 77 LYS H H 8.30 0.02 1 447 77 LYS CA C 59.3 0.15 1 448 77 LYS HA H 4.03 0.02 1 449 77 LYS CB C 32.1 0.15 1 450 77 LYS HB3 H 1.91 0.02 2 451 77 LYS CG C 25.3 0.15 1 452 77 LYS HG2 H 1.42 0.02 2 453 77 LYS HG3 H 1.57 0.02 2 454 77 LYS CD C 29.6 0.15 1 455 77 LYS HD3 H 1.72 0.02 2 456 77 LYS C C 178.8 0.15 1 457 78 ARG N N 121.3 0.15 1 458 78 ARG H H 7.53 0.02 1 459 78 ARG CA C 57.4 0.15 1 460 78 ARG HA H 4.12 0.02 1 461 78 ARG CB C 29.5 0.15 1 462 78 ARG HB2 H 1.89 0.02 2 463 78 ARG HB3 H 1.96 0.02 2 464 78 ARG CG C 27.0 0.15 1 465 78 ARG HG2 H 1.43 0.02 2 466 78 ARG HG3 H 2.03 0.02 2 467 78 ARG CD C 42.9 0.15 1 468 78 ARG HD2 H 3.46 0.02 2 469 78 ARG HD3 H 3.20 0.02 2 470 78 ARG C C 178.4 0.15 1 471 79 LEU N N 118.4 0.15 1 472 79 LEU H H 7.84 0.02 1 473 79 LEU CA C 57.5 0.15 1 474 79 LEU HA H 3.87 0.02 1 475 79 LEU CB C 41.5 0.15 1 476 79 LEU HB2 H 1.45 0.02 2 477 79 LEU HB3 H 1.60 0.02 2 478 79 LEU CG C 26.7 0.15 1 479 79 LEU HG H 1.35 0.02 1 480 79 LEU HD1 H 0.62 0.02 2 481 79 LEU HD2 H 0.74 0.02 2 482 79 LEU CD1 C 23.1 0.15 1 483 79 LEU CD2 C 25.5 0.15 1 484 79 LEU C C 179.8 0.15 1 485 80 LYS N N 119.0 0.15 1 486 80 LYS H H 7.60 0.02 1 487 80 LYS CA C 58.9 0.15 1 488 80 LYS HA H 4.13 0.02 1 489 80 LYS CB C 32.3 0.15 1 490 80 LYS HB2 H 1.91 0.02 1 491 80 LYS HB3 H 1.91 0.02 1 492 80 LYS CG C 24.9 0.15 1 493 80 LYS HG2 H 1.47 0.02 1 494 80 LYS HG3 H 1.47 0.02 1 495 80 LYS CD C 29.3 0.15 1 496 80 LYS HD2 H 1.48 0.02 2 497 80 LYS HD3 H 1.71 0.02 2 498 80 LYS CE C 42.5 0.15 1 499 80 LYS HE3 H 2.99 0.02 2 500 80 LYS C C 179.0 0.15 1 501 81 GLN N N 119.8 0.15 1 502 81 GLN H H 7.95 0.02 1 503 81 GLN CA C 58.0 0.15 1 504 81 GLN HA H 4.15 0.02 1 505 81 GLN CB C 28.8 0.15 1 506 81 GLN HB3 H 2.24 0.02 2 507 81 GLN CG C 34.0 0.15 1 508 81 GLN HG2 H 2.40 0.02 2 509 81 GLN HG3 H 2.56 0.02 2 510 81 GLN NE2 N 111.9 0.15 1 511 81 GLN HE21 H 7.54 0.02 2 512 81 GLN HE22 H 6.86 0.02 2 513 81 GLN C C 177.7 0.15 1 514 82 LEU N N 119.1 0.15 1 515 82 LEU H H 7.88 0.02 1 516 82 LEU CA C 55.9 0.15 1 517 82 LEU HA H 4.29 0.02 1 518 82 LEU CB C 42.6 0.15 1 519 82 LEU HB2 H 1.59 0.02 2 520 82 LEU HB3 H 1.79 0.02 2 521 82 LEU CG C 27.0 0.15 1 522 82 LEU HG H 1.75 0.02 1 523 82 LEU HD2 H 0.90 0.02 2 524 82 LEU CD2 C 23.1 0.15 1 525 82 LEU C C 177.7 0.15 1 526 83 SER N N 114.6 0.15 1 527 83 SER H H 7.85 0.02 1 528 83 SER CA C 59.3 0.15 1 529 83 SER HA H 4.40 0.02 1 530 83 SER CB C 63.9 0.15 1 531 83 SER HB3 H 3.98 0.02 2 532 83 SER C C 174.5 0.15 1 533 84 VAL N N 119.0 0.15 1 534 84 VAL H H 7.75 0.02 1 535 84 VAL CA C 62.4 0.15 1 536 84 VAL HA H 4.24 0.02 1 537 84 VAL CB C 33.3 0.15 1 538 84 VAL HB H 2.17 0.02 1 539 84 VAL HG2 H 0.95 0.02 2 540 84 VAL CG2 C 21.1 0.15 1 541 84 VAL C C 176.0 0.15 1 542 85 GLU N N 125.0 0.15 1 543 85 GLU H H 8.22 0.02 1 544 85 GLU CA C 54.8 0.15 1 545 85 GLU HA H 4.60 0.02 1 546 85 GLU CB C 29.6 0.15 1 547 85 GLU HB2 H 2.02 0.02 2 548 85 GLU HB3 H 1.90 0.02 2 549 85 GLU CG C 36.4 0.15 1 550 85 GLU HG3 H 2.32 0.02 2 551 85 GLU C C 174.7 0.15 1 552 86 PRO CD C 51.6 0.15 1 553 86 PRO CA C 64.0 0.15 1 554 86 PRO HA H 4.40 0.02 1 555 86 PRO CB C 32.2 0.15 1 556 86 PRO HB3 H 2.22 0.02 2 557 86 PRO CG C 27.8 0.15 1 558 86 PRO HG2 H 1.81 0.02 2 559 86 PRO C C 176.9 0.15 1 560 87 TYR N N 119.9 0.15 1 561 87 TYR H H 8.14 0.02 1 562 87 TYR CA C 57.9 0.15 1 563 87 TYR HA H 4.59 0.02 1 564 87 TYR CB C 38.8 0.15 1 565 87 TYR HB3 H 3.04 0.02 2 566 87 TYR HD1 H 7.11 0.02 1 567 87 TYR HD2 H 7.11 0.02 1 568 87 TYR HE1 H 6.79 0.02 1 569 87 TYR HE2 H 6.79 0.02 1 570 87 TYR CD1 C 133.3 0.15 1 571 87 TYR CE1 C 118.3 0.15 1 572 87 TYR C C 176.0 0.15 1 573 88 SER N N 117.9 0.15 1 574 88 SER H H 8.17 0.02 1 575 88 SER CA C 58.0 0.15 1 576 88 SER HA H 4.47 0.02 1 577 88 SER CB C 64.5 0.15 1 578 88 SER HB3 H 3.88 0.02 2 579 88 SER C C 174.8 0.15 1 580 89 GLN N N 123.5 0.15 1 581 89 GLN H H 8.54 0.02 1 582 89 GLN CA C 57.3 0.15 1 583 89 GLN HA H 4.23 0.02 1 584 89 GLN CB C 29.5 0.15 1 585 89 GLN HB3 H 2.10 0.02 2 586 89 GLN CG C 34.0 0.15 1 587 89 GLN HG2 H 2.40 0.02 1 588 89 GLN HG3 H 2.40 0.02 1 589 89 GLN NE2 N 112.5 0.15 1 590 89 GLN HE21 H 7.67 0.02 2 591 89 GLN HE22 H 6.84 0.02 2 592 89 GLN C C 176.9 0.15 1 593 90 GLU N N 120.7 0.15 1 594 90 GLU H H 8.47 0.02 1 595 90 GLU CA C 58.7 0.15 1 596 90 GLU HA H 4.39 0.02 1 597 90 GLU CB C 30.4 0.15 1 598 90 GLU HB3 H 2.02 0.02 2 599 90 GLU CG C 36.1 0.15 1 600 90 GLU C C 177.8 0.15 1 601 91 GLU N N 121.3 0.15 1 602 91 GLU H H 8.19 0.02 1 603 91 GLU CA C 58.0 0.15 1 604 91 GLU HA H 4.14 0.02 1 605 91 GLU CB C 30.3 0.15 1 606 91 GLU HB3 H 2.03 0.02 2 607 91 GLU CG C 36.5 0.15 1 608 91 GLU HG2 H 2.56 0.02 2 609 91 GLU C C 175.9 0.15 1 610 92 ALA N N 123.8 0.15 1 611 92 ALA H H 8.19 0.02 1 612 92 ALA CA C 53.8 0.15 1 613 92 ALA HA H 4.20 0.02 1 614 92 ALA HB H 1.46 0.02 1 615 92 ALA CB C 19.1 0.15 1 616 92 ALA C C 179.3 0.15 1 617 93 GLU N N 118.9 0.15 1 618 93 GLU H H 8.22 0.02 1 619 93 GLU CA C 58.2 0.15 1 620 93 GLU HA H 4.17 0.02 1 621 93 GLU CB C 30.3 0.15 1 622 93 GLU HB3 H 2.06 0.02 2 623 93 GLU CG C 36.5 0.15 1 624 93 GLU HG2 H 2.30 0.02 2 625 93 GLU HG3 H 2.75 0.02 2 626 93 GLU C C 177.9 0.15 1 627 94 ARG N N 121.1 0.15 1 628 94 ARG H H 8.04 0.02 1 629 94 ARG CA C 57.3 0.15 1 630 94 ARG HA H 4.22 0.02 1 631 94 ARG CB C 30.6 0.15 1 632 94 ARG HB3 H 1.87 0.02 2 633 94 ARG CG C 27.6 0.15 1 634 94 ARG HG2 H 1.34 0.02 2 635 94 ARG HG3 H 1.72 0.02 2 636 94 ARG CD C 43.6 0.15 1 637 94 ARG HD2 H 2.97 0.02 2 638 94 ARG HD3 H 3.20 0.02 2 639 94 ARG NE N 111.9 0.15 1 640 94 ARG HE H 6.86 0.02 1 641 94 ARG C C 177.4 0.15 1 642 95 ALA N N 123.7 0.15 1 643 95 ALA H H 8.14 0.02 1 644 95 ALA CA C 53.5 0.15 1 645 95 ALA HA H 4.23 0.02 1 646 95 ALA HB H 1.05 0.02 1 647 95 ALA CB C 19.2 0.15 1 648 95 ALA C C 178.3 0.15 1 649 96 ALA N N 121.9 0.15 1 650 96 ALA H H 8.02 0.02 1 651 96 ALA CA C 53.5 0.15 1 652 96 ALA HA H 4.31 0.02 1 653 96 ALA HB H 1.47 0.02 1 654 96 ALA CB C 19.1 0.15 1 655 96 ALA C C 178.7 0.15 1 656 97 GLY N N 107.3 0.15 1 657 97 GLY H H 8.16 0.02 1 658 97 GLY CA C 45.9 0.15 1 659 97 GLY HA3 H 4.01 0.02 2 660 97 GLY C C 174.8 0.15 1 661 98 MET N N 119.6 0.15 1 662 98 MET H H 8.12 0.02 1 663 98 MET CA C 55.9 0.15 1 664 98 MET HA H 4.55 0.02 1 665 98 MET CB C 33.0 0.15 1 666 98 MET HB3 H 2.17 0.02 2 667 98 MET CG C 32.3 0.15 1 668 98 MET HG3 H 2.65 0.02 2 669 98 MET C C 177.0 0.15 1 670 99 GLY N N 109.9 0.15 1 671 99 GLY H H 8.45 0.02 1 672 99 GLY CA C 45.9 0.15 1 673 99 GLY HA2 H 3.56 0.02 2 674 99 GLY HA3 H 3.82 0.02 2 675 99 GLY C C 174.3 0.15 1 676 100 SER N N 115.7 0.15 1 677 100 SER H H 8.14 0.02 1 678 100 SER CA C 58.6 0.15 1 679 100 SER HA H 4.49 0.02 1 680 100 SER CB C 64.7 0.15 1 681 100 SER HB2 H 3.85 0.02 2 682 100 SER HB3 H 4.43 0.02 2 683 100 SER C C 174.0 0.15 1 684 101 TYR N N 123.1 0.15 1 685 101 TYR H H 8.21 0.02 1 686 101 TYR CA C 58.6 0.15 1 687 101 TYR HA H 4.55 0.02 1 688 101 TYR CB C 39.4 0.15 1 689 101 TYR HB2 H 3.06 0.02 2 690 101 TYR HB3 H 2.89 0.02 2 691 101 TYR C C 174.9 0.15 1 692 102 VAL N N 127.5 0.15 1 693 102 VAL H H 7.82 0.02 1 694 102 VAL CA C 59.3 0.15 1 695 102 VAL HA H 4.29 0.02 1 696 102 VAL CB C 33.6 0.15 1 697 102 VAL HB H 1.89 0.02 1 698 102 VAL HG1 H 0.88 0.02 1 699 102 VAL HG2 H 0.88 0.02 1 700 102 VAL CG1 C 20.9 0.15 1 701 102 VAL CG2 C 19.2 0.15 1 702 102 VAL C C 173.1 0.15 1 stop_ save_