data_7158 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Molecular characterization of the Ran binding zinc finger domain ; _BMRB_accession_number 7158 _BMRB_flat_file_name bmr7158.str _Entry_type original _Submission_date 2006-06-07 _Accession_date 2006-06-07 _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 Alam Steven L. . 2 Higa Meda M. . 3 Ullman Katharine S. . 4 Sundquist Wesley I. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 182 "13C chemical shifts" 136 "15N chemical shifts" 30 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'complete entry citation' 2007-04-19 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 5669 'A similar zinc finger that binds ubiquitin' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Molecular characterization of the ran-binding zinc finger domain of Nup153' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17426026 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Higa Meda M. . 2 Alam Steven L. . 3 Sundquist Wesley I. . 4 Ullman Katharine S. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 282 _Journal_issue 23 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17090 _Page_last 17100 _Year 2007 _Details . loop_ _Keyword NMR nucleoporin nucleus NUP153 NUP358 Ran RanBP2 structure transport 'zinc finger' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '2nd RAN binding zinc finger from hNUP153' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hNUP153 Zinc finger' $hNUP153 'ZINC (II) ION, 1' $ZN stop_ _System_molecular_weight 3488.0 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component diamagnetic 'ZINC (II) ION, 1' stop_ loop_ _Biological_function 'Nuclear pore protein' stop_ _Database_query_date . _Details 'the second zinc finger domain in human NUP153 that binds Ran' save_ ######################## # Monomeric polymers # ######################## save_hNUP153 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hNUP153 _Molecular_mass 3488 _Mol_thiol_state 'all other bound' loop_ _Biological_function 'Protein binding' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; GHMVIGTWDCDTCLVQNKPE AIKCVACETPKP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 GLY 2 1 HIS 3 2 MET 4 3 VAL 5 4 ILE 6 5 GLY 7 6 THR 8 7 TRP 9 8 ASP 10 9 CYS 11 10 ASP 12 11 THR 13 12 CYS 14 13 LEU 15 14 VAL 16 15 GLN 17 16 ASN 18 17 LYS 19 18 PRO 20 19 GLU 21 20 ALA 22 21 ILE 23 22 LYS 24 23 CYS 25 24 VAL 26 25 ALA 27 26 CYS 28 27 GLU 29 28 THR 30 29 PRO 31 30 LYS 32 31 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 17:11:16 2012 ; 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 $hNUP153 Human 9606 Eukaryota Animalia 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 $hNUP153 'recombinant technology' 'E. coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hNUP153 1.5 mM 1.4 1.6 '[U-95% 15N]' 'tris buffer' 20 mM 19 20 . NaCl 50 mM 49 51 . BME 5 mM 4 6 . ZnCl2 10 um 9 11 . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C 15N labled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hNUP153 1.0 mM .9 1.1 '[U-95% 13C; U-95% 15N]' 'tris buffer' 20 mM 19 21 . NaCl 50 mM 49 51 . BME 5 mM 4 6 . ZnCl2 10 micromolar 9 11 . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address CYANA . http://www.las.jp/prod/cyana/eg/Main.html stop_ loop_ _Task 'noe assignment' refinement stop_ _Details 'NMR refinement software' save_ save_software_4 _Saveframe_category software _Name VNMR _Version 3.1C loop_ _Vendor _Address _Electronic_address Varian . http://www.varianinc.com/ stop_ loop_ _Task 'Aquisition of Data' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Sparky UCSF http://www.cgl.ucsf.edu/home/sparky/ stop_ loop_ _Task Assignments stop_ _Details . save_ save_software_3 _Saveframe_category software _Name FELIX _Version 2004 loop_ _Vendor _Address _Electronic_address Accelrys . http://www.accelrys.com/ stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label . save_ save_1H13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC' _Sample_label . save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HC(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)CA _Sample_label . save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCAC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCAC(CO)NH _Sample_label . save_ save_H(CCO)NH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _Sample_label . save_ save_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_(H)C(CO)NH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CO)NH-TOCSY _Sample_label . save_ save_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_HN(CO)HB_13 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)HB _Sample_label . save_ save_LRCC_14 _Saveframe_category NMR_applied_experiment _Experiment_name LRCC _Sample_label . save_ save_1H13C_3D-NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C 3D-NOESY' _Sample_label . save_ save_1H15N_3D_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N 3D NOESY' _Sample_label . save_ save_HCCH-COSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details 'structure refinement conditions' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 70 1 mM pH* 7.0 0.1 pH pressure 1.0 0.1 atm temperature 293 1 K stop_ save_ save_conditions_2 _Saveframe_category sample_conditions _Details 'RAN titration conditions' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 70 1 mM pH 7.2 0.1 pH pressure 1 0.01 atm temperature 273 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'hNUP153 Zinc finger' _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 0 1 GLY HA2 H 3.719 0.04 2 2 0 1 GLY HA3 H 3.677 0.04 2 3 0 1 GLY CA C 43.549 0.003 1 4 1 2 HIS HA H 4.607 0.04 1 5 1 2 HIS HB2 H 3.028 0.04 2 6 1 2 HIS HB3 H 2.965 0.04 2 7 1 2 HIS HD2 H 6.948 0.04 1 8 1 2 HIS HE1 H 7.809 0.04 1 9 1 2 HIS CA C 56.336 0.04 1 10 1 2 HIS CB C 31.247 0.027 1 11 1 2 HIS CD2 C 119.581 0.04 1 12 1 2 HIS CE1 C 138.451 0.04 1 13 2 3 MET H H 8.422 0.04 1 14 2 3 MET HA H 4.404 0.002 1 15 2 3 MET HB2 H 1.956 0.001 2 16 2 3 MET HB3 H 1.924 0.003 2 17 2 3 MET HG2 H 2.452 0.04 2 18 2 3 MET HG3 H 2.410 0.04 2 19 2 3 MET HE H 2.029 0.04 1 20 2 3 MET C C 174.660 0.002 1 21 2 3 MET CA C 55.490 0.018 1 22 2 3 MET CB C 33.001 0.036 1 23 2 3 MET CG C 31.791 0.001 1 24 2 3 MET CE C 16.890 0.04 1 25 2 3 MET N N 122.745 0.04 1 26 3 4 VAL H H 8.349 0.001 1 27 3 4 VAL HA H 4.063 0.002 1 28 3 4 VAL HB H 1.954 0.001 1 29 3 4 VAL HG1 H 0.873 0.003 2 30 3 4 VAL HG2 H 0.889 0.002 2 31 3 4 VAL C C 175.052 0.004 1 32 3 4 VAL CA C 62.239 0.026 1 33 3 4 VAL CB C 32.683 0.057 1 34 3 4 VAL CG1 C 21.154 0.002 1 35 3 4 VAL CG2 C 20.763 0.04 1 36 3 4 VAL N N 123.124 0.005 1 37 4 5 ILE H H 8.382 0.002 1 38 4 5 ILE HA H 4.101 0.002 1 39 4 5 ILE HB H 1.826 0.001 1 40 4 5 ILE HG12 H 1.490 0.002 2 41 4 5 ILE HG13 H 1.195 0.001 2 42 4 5 ILE HG2 H 0.898 0.003 1 43 4 5 ILE HD1 H 0.823 0.005 1 44 4 5 ILE C C 175.245 0.006 1 45 4 5 ILE CA C 61.611 0.066 1 46 4 5 ILE CB C 38.379 0.038 1 47 4 5 ILE CG1 C 27.510 0.002 1 48 4 5 ILE CG2 C 17.435 0.003 1 49 4 5 ILE CD1 C 12.652 0.008 1 50 4 5 ILE N N 126.739 0.009 1 51 5 6 GLY H H 8.563 0.005 1 52 5 6 GLY HA2 H 4.160 0.001 2 53 5 6 GLY HA3 H 3.958 0.011 2 54 5 6 GLY C C 173.588 0.091 1 55 5 6 GLY CA C 44.997 0.004 1 56 5 6 GLY N N 113.198 0.002 1 57 6 7 THR H H 7.705 0.004 1 58 6 7 THR HA H 4.276 0.004 1 59 6 7 THR HB H 4.062 0.008 1 60 6 7 THR HG2 H 1.094 0.04 1 61 6 7 THR C C 172.476 0.018 1 62 6 7 THR CA C 63.246 0.016 1 63 6 7 THR CB C 70.105 0.159 1 64 6 7 THR CG2 C 21.710 0.04 1 65 6 7 THR N N 114.062 0.023 1 66 7 8 TRP H H 8.107 0.005 1 67 7 8 TRP HA H 4.993 0.003 1 68 7 8 TRP HB2 H 3.237 0.009 2 69 7 8 TRP HB3 H 3.013 0.002 2 70 7 8 TRP HD1 H 7.088 0.002 1 71 7 8 TRP HE1 H 9.447 0.04 1 72 7 8 TRP HE3 H 7.300 0.04 1 73 7 8 TRP HZ2 H 6.613 0.04 1 74 7 8 TRP HZ3 H 7.212 0.04 1 75 7 8 TRP HH2 H 6.672 0.04 1 76 7 8 TRP C C 171.939 0.039 1 77 7 8 TRP CA C 54.099 0.013 1 78 7 8 TRP CB C 30.813 0.102 1 79 7 8 TRP CD1 C 127.783 0.04 1 80 7 8 TRP CE3 C 120.746 0.04 1 81 7 8 TRP CZ2 C 113.781 0.04 1 82 7 8 TRP CZ3 C 121.478 0.04 1 83 7 8 TRP CH2 C 123.262 0.04 1 84 7 8 TRP N N 120.373 0.005 1 85 7 8 TRP NE1 N 130.055 0.04 1 86 8 9 ASP H H 8.870 0.006 1 87 8 9 ASP HA H 4.910 0.012 1 88 8 9 ASP HB2 H 2.464 0.001 2 89 8 9 ASP HB3 H 2.186 0.005 2 90 8 9 ASP C C 174.449 0.026 1 91 8 9 ASP CA C 52.717 0.012 1 92 8 9 ASP CB C 41.665 0.029 1 93 8 9 ASP N N 121.933 0.003 1 94 9 10 CYS H H 8.446 0.003 1 95 9 10 CYS HA H 4.465 0.003 1 96 9 10 CYS HB2 H 2.632 0.003 2 97 9 10 CYS HB3 H 3.080 0.004 2 98 9 10 CYS C C 176.522 0.002 1 99 9 10 CYS CA C 59.631 0.020 1 100 9 10 CYS CB C 31.462 0.019 1 101 9 10 CYS N N 126.625 0.009 1 102 10 11 ASP H H 8.981 0.004 1 103 10 11 ASP HA H 4.541 0.003 1 104 10 11 ASP HB2 H 2.749 0.010 2 105 10 11 ASP HB3 H 2.721 0.003 2 106 10 11 ASP C C 175.517 0.040 1 107 10 11 ASP CA C 56.503 0.038 1 108 10 11 ASP CB C 41.326 0.037 1 109 10 11 ASP N N 129.982 0.012 1 110 11 12 THR H H 9.229 0.003 1 111 11 12 THR HA H 4.175 0.003 1 112 11 12 THR HB H 4.295 0.04 1 113 11 12 THR HG2 H 1.150 0.001 1 114 11 12 THR C C 174.310 0.034 1 115 11 12 THR CA C 65.994 0.022 1 116 11 12 THR CB C 69.277 0.016 1 117 11 12 THR CG2 C 21.949 0.04 1 118 11 12 THR N N 119.566 0.002 1 119 12 13 CYS H H 8.851 0.006 1 120 12 13 CYS HA H 4.966 0.008 1 121 12 13 CYS HB2 H 3.136 0.002 2 122 12 13 CYS HB3 H 2.477 0.007 2 123 12 13 CYS C C 174.692 0.043 1 124 12 13 CYS CA C 58.896 0.029 1 125 12 13 CYS CB C 32.406 0.054 1 126 12 13 CYS N N 123.001 0.006 1 127 13 14 LEU H H 7.583 0.002 1 128 13 14 LEU HA H 4.264 0.001 1 129 13 14 LEU HB2 H 2.137 0.006 2 130 13 14 LEU HB3 H 1.635 0.001 2 131 13 14 LEU HG H 1.361 0.04 1 132 13 14 LEU HD1 H 0.818 0.003 2 133 13 14 LEU HD2 H 0.809 0.003 2 134 13 14 LEU C C 175.151 0.037 1 135 13 14 LEU CA C 57.600 0.062 1 136 13 14 LEU CB C 38.318 0.028 1 137 13 14 LEU CG C 27.807 0.04 1 138 13 14 LEU CD1 C 24.946 0.008 1 139 13 14 LEU CD2 C 22.722 0.004 1 140 13 14 LEU N N 117.737 0.004 1 141 14 15 VAL H H 8.031 0.003 1 142 14 15 VAL HA H 3.742 0.002 1 143 14 15 VAL HB H 1.845 0.002 1 144 14 15 VAL HG1 H 0.684 0.003 2 145 14 15 VAL HG2 H 0.880 0.006 2 146 14 15 VAL C C 174.068 0.004 1 147 14 15 VAL CA C 64.364 0.008 1 148 14 15 VAL CB C 32.630 0.034 1 149 14 15 VAL CG1 C 21.239 0.005 1 150 14 15 VAL CG2 C 24.854 0.008 1 151 14 15 VAL N N 123.015 0.013 1 152 15 16 GLN H H 8.188 0.004 1 153 15 16 GLN HA H 4.423 0.002 1 154 15 16 GLN HB2 H 1.710 0.007 2 155 15 16 GLN HB3 H 1.889 0.012 2 156 15 16 GLN HG2 H 2.219 0.04 2 157 15 16 GLN HG3 H 34.946 0.04 2 158 15 16 GLN HE21 H 6.716 0.04 2 159 15 16 GLN HE22 H 8.066 0.04 2 160 15 16 GLN C C 173.818 0.003 1 161 15 16 GLN CA C 56.154 0.067 1 162 15 16 GLN CB C 30.493 0.016 1 163 15 16 GLN CG C 34.956 0.018 1 164 15 16 GLN N N 125.930 0.004 1 165 15 16 GLN NE2 N 113.430 0.001 1 166 16 17 ASN H H 9.206 0.005 1 167 16 17 ASN HA H 4.521 0.002 1 168 16 17 ASN HB2 H 0.138 0.002 2 169 16 17 ASN HB3 H 1.607 0.003 2 170 16 17 ASN HD21 H 7.335 0.04 1 171 16 17 ASN HD22 H 7.335 0.04 1 172 16 17 ASN C C 177.304 0.040 1 173 16 17 ASN CA C 52.425 0.028 1 174 16 17 ASN CB C 44.205 0.026 1 175 16 17 ASN N N 125.078 0.011 1 176 16 17 ASN ND2 N 114.550 0.04 1 177 17 18 LYS H H 8.252 0.004 1 178 17 18 LYS HA H 4.305 0.001 1 179 17 18 LYS HB2 H 2.168 0.04 2 180 17 18 LYS HB3 H 1.573 0.003 2 181 17 18 LYS HG2 H 1.572 0.04 2 182 17 18 LYS HG3 H 1.516 0.04 2 183 17 18 LYS HD2 H 1.716 0.04 2 184 17 18 LYS HD3 H 1.672 0.04 2 185 17 18 LYS HE2 H 2.982 0.04 1 186 17 18 LYS HE3 H 2.982 0.04 1 187 17 18 LYS C C 174.268 0.04 1 188 17 18 LYS CA C 54.481 0.017 1 189 17 18 LYS CB C 31.780 0.018 1 190 17 18 LYS CG C 25.224 0.001 1 191 17 18 LYS CD C 28.991 0.04 1 192 17 18 LYS CE C 42.108 0.04 1 193 17 18 LYS N N 117.832 0.007 1 194 18 19 PRO HA H 4.357 0.002 1 195 18 19 PRO HB2 H 2.330 0.001 2 196 18 19 PRO HB3 H 1.916 0.002 2 197 18 19 PRO HG2 H 2.146 0.04 2 198 18 19 PRO HG3 H 1.918 0.04 2 199 18 19 PRO HD2 H 3.788 0.001 2 200 18 19 PRO HD3 H 3.596 0.002 2 201 18 19 PRO C C 177.214 0.003 1 202 18 19 PRO CA C 65.212 0.044 1 203 18 19 PRO CB C 31.999 0.010 1 204 18 19 PRO CG C 27.747 0.008 1 205 18 19 PRO CD C 50.163 0.014 1 206 19 20 GLU H H 9.030 0.004 1 207 19 20 GLU HA H 4.208 0.002 1 208 19 20 GLU HB2 H 2.041 0.001 1 209 19 20 GLU HB3 H 2.041 0.001 1 210 19 20 GLU HG2 H 2.260 0.04 1 211 19 20 GLU HG3 H 2.260 0.04 1 212 19 20 GLU C C 175.760 0.042 1 213 19 20 GLU CA C 57.175 0.034 1 214 19 20 GLU CB C 28.568 0.006 1 215 19 20 GLU CG C 35.967 0.04 1 216 19 20 GLU N N 113.376 0.011 1 217 20 21 ALA H H 7.978 0.006 1 218 20 21 ALA HA H 4.492 0.003 1 219 20 21 ALA HB H 1.782 0.002 1 220 20 21 ALA C C 177.203 0.052 1 221 20 21 ALA CA C 52.758 0.014 1 222 20 21 ALA CB C 19.473 0.017 1 223 20 21 ALA N N 125.226 0.003 1 224 21 22 ILE H H 8.711 0.004 1 225 21 22 ILE HA H 4.327 0.002 1 226 21 22 ILE HB H 2.100 0.002 1 227 21 22 ILE HG12 H 1.254 0.04 2 228 21 22 ILE HG13 H 1.223 0.04 2 229 21 22 ILE HG2 H 0.885 0.004 1 230 21 22 ILE HD1 H 0.853 0.005 1 231 21 22 ILE C C 174.762 0.076 1 232 21 22 ILE CA C 61.394 0.038 1 233 21 22 ILE CB C 38.475 0.016 1 234 21 22 ILE CG1 C 26.561 0.001 1 235 21 22 ILE CG2 C 18.450 0.001 1 236 21 22 ILE CD1 C 13.960 0.017 1 237 21 22 ILE N N 116.445 0.002 1 238 22 23 LYS H H 7.901 0.003 1 239 22 23 LYS HA H 4.809 0.001 1 240 22 23 LYS HB2 H 1.632 0.003 2 241 22 23 LYS HB3 H 1.447 0.003 2 242 22 23 LYS HG2 H 1.236 0.04 2 243 22 23 LYS HG3 H 1.083 0.04 2 244 22 23 LYS HD2 H 1.588 0.04 1 245 22 23 LYS HD3 H 1.588 0.04 1 246 22 23 LYS HE2 H 2.917 0.04 1 247 22 23 LYS HE3 H 2.917 0.04 1 248 22 23 LYS C C 172.734 0.034 1 249 22 23 LYS CA C 54.157 0.016 1 250 22 23 LYS CB C 35.192 0.003 1 251 22 23 LYS CG C 23.679 0.002 1 252 22 23 LYS CD C 29.609 0.04 1 253 22 23 LYS CE C 42.072 0.04 1 254 22 23 LYS N N 119.832 0.004 1 255 23 24 CYS H H 8.687 0.003 1 256 23 24 CYS HA H 4.068 0.003 1 257 23 24 CYS HB2 H 3.010 0.003 2 258 23 24 CYS HB3 H 3.193 0.075 2 259 23 24 CYS C C 176.927 0.003 1 260 23 24 CYS CA C 59.299 0.034 1 261 23 24 CYS CB C 31.211 0.036 1 262 23 24 CYS N N 124.823 0.007 1 263 24 25 VAL H H 8.885 0.004 1 264 24 25 VAL HA H 3.983 0.002 1 265 24 25 VAL HB H 2.162 0.002 1 266 24 25 VAL HG1 H 1.010 0.003 2 267 24 25 VAL HG2 H 0.956 0.003 2 268 24 25 VAL C C 173.484 0.003 1 269 24 25 VAL CA C 63.666 0.021 1 270 24 25 VAL CB C 32.384 0.031 1 271 24 25 VAL CG1 C 20.686 0.005 1 272 24 25 VAL CG2 C 20.046 0.002 1 273 24 25 VAL N N 129.365 0.016 1 274 25 26 ALA H H 9.189 0.004 1 275 25 26 ALA HA H 4.539 0.008 1 276 25 26 ALA HB H 1.498 0.002 1 277 25 26 ALA C C 172.158 0.027 1 278 25 26 ALA CA C 53.695 0.011 1 279 25 26 ALA CB C 21.645 0.037 1 280 25 26 ALA N N 127.977 0.009 1 281 26 27 CYS H H 8.254 0.005 1 282 26 27 CYS HA H 4.929 0.005 1 283 26 27 CYS HB2 H 3.326 0.001 2 284 26 27 CYS HB3 H 2.618 0.005 2 285 26 27 CYS C C 175.141 0.047 1 286 26 27 CYS CA C 58.855 0.022 1 287 26 27 CYS CB C 31.746 0.041 1 288 26 27 CYS N N 116.982 0.009 1 289 27 28 GLU H H 7.715 0.003 1 290 27 28 GLU HA H 4.033 0.002 1 291 27 28 GLU HB2 H 2.397 0.006 2 292 27 28 GLU HB3 H 2.260 0.002 2 293 27 28 GLU HG2 H 2.105 0.04 2 294 27 28 GLU HG3 H 2.054 0.04 2 295 27 28 GLU C C 173.791 0.031 1 296 27 28 GLU CA C 58.945 0.017 1 297 27 28 GLU CB C 27.471 0.014 1 298 27 28 GLU CG C 36.966 0.04 1 299 27 28 GLU N N 115.979 0.004 1 300 28 29 THR H H 8.739 0.003 1 301 28 29 THR HA H 4.399 0.001 1 302 28 29 THR HB H 4.085 0.04 1 303 28 29 THR HG2 H 1.438 0.04 1 304 28 29 THR C C 172.927 0.04 1 305 28 29 THR CA C 63.563 0.005 1 306 28 29 THR CB C 68.777 0.004 1 307 28 29 THR CG2 C 20.665 0.04 1 308 28 29 THR N N 122.897 0.011 1 309 29 30 PRO HA H 4.384 0.006 1 310 29 30 PRO HB2 H 2.350 0.002 2 311 29 30 PRO HB3 H 1.764 0.003 2 312 29 30 PRO HG2 H 2.119 0.001 2 313 29 30 PRO HG3 H 1.935 0.004 2 314 29 30 PRO HD2 H 4.181 0.002 2 315 29 30 PRO HD3 H 3.744 0.04 2 316 29 30 PRO C C 174.023 0.034 1 317 29 30 PRO CA C 63.353 0.009 1 318 29 30 PRO CB C 32.563 0.016 1 319 29 30 PRO CG C 27.864 0.013 1 320 29 30 PRO CD C 51.974 0.04 1 321 30 31 LYS H H 7.580 0.004 1 322 30 31 LYS HA H 3.560 0.002 1 323 30 31 LYS HB2 H 0.976 0.004 2 324 30 31 LYS HB3 H 0.528 0.001 2 325 30 31 LYS HG2 H 0.857 0.04 2 326 30 31 LYS HG3 H -0.673 0.04 2 327 30 31 LYS HD2 H 0.855 0.04 2 328 30 31 LYS HD3 H 0.533 0.04 2 329 30 31 LYS HE2 H 2.109 0.04 2 330 30 31 LYS HE3 H 2.024 0.04 2 331 30 31 LYS C C 173.025 0.04 1 332 30 31 LYS CA C 54.286 0.011 1 333 30 31 LYS CB C 33.803 0.018 1 334 30 31 LYS CG C 23.050 0.003 1 335 30 31 LYS CD C 29.569 0.003 1 336 30 31 LYS CE C 41.769 0.002 1 337 30 31 LYS N N 125.844 0.006 1 338 31 32 PRO HA H 4.101 0.001 1 339 31 32 PRO HB2 H 2.168 0.002 2 340 31 32 PRO HB3 H 1.772 0.002 2 341 31 32 PRO HG2 H 1.961 0.04 1 342 31 32 PRO HG3 H 1.961 0.04 1 343 31 32 PRO HD2 H 3.886 0.04 2 344 31 32 PRO HD3 H 3.169 0.04 2 345 31 32 PRO CA C 64.857 0.004 1 346 31 32 PRO CB C 32.097 0.004 1 347 31 32 PRO CG C 27.398 0.04 1 348 31 32 PRO CD C 51.081 0.002 1 stop_ save_