data_17939 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; a protein from Haloferax volcanii ; _BMRB_accession_number 17939 _BMRB_flat_file_name bmr17939.str _Entry_type original _Submission_date 2011-09-14 _Accession_date 2011-09-14 _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 Zhang Wen . . 2 Liao Shanhui . . 3 Fan Kai . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 255 "13C chemical shifts" 98 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-10-09 original author . stop_ _Original_release_date 2012-10-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'structure of a protein from Haloferax volcanii' _Citation_status 'in preparation' _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 Liao Shanhui . . 2 Zhang Wen . . 3 Fan Kai . . 4 Tu Xiaoming . . stop_ _Journal_abbreviation 'Not known' _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'a protein from Haloferax volcanii' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'a protein from Haloferax volcanii' $Halo_volc 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_Halo_volc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'a protein from Haloferax volcanii' _Molecular_mass 14231.962 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; MNVTVEVVGEETSEVAVDDD GTYADLVRAVDLSPHEVTVL VDGRPVPEDQSVEVDRVKVL RLIKGGMNVTVEVVGEETSE VAVDDDGTYADLVRAVDLSP HEVTVLVDGRPVPEDQSVEV DRVKVLRLIKGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 VAL 4 THR 5 VAL 6 GLU 7 VAL 8 VAL 9 GLY 10 GLU 11 GLU 12 THR 13 SER 14 GLU 15 VAL 16 ALA 17 VAL 18 ASP 19 ASP 20 ASP 21 GLY 22 THR 23 TYR 24 ALA 25 ASP 26 LEU 27 VAL 28 ARG 29 ALA 30 VAL 31 ASP 32 LEU 33 SER 34 PRO 35 HIS 36 GLU 37 VAL 38 THR 39 VAL 40 LEU 41 VAL 42 ASP 43 GLY 44 ARG 45 PRO 46 VAL 47 PRO 48 GLU 49 ASP 50 GLN 51 SER 52 VAL 53 GLU 54 VAL 55 ASP 56 ARG 57 VAL 58 LYS 59 VAL 60 LEU 61 ARG 62 LEU 63 ILE 64 LYS 65 GLY 66 GLY 67 MET 68 ASN 69 VAL 70 THR 71 VAL 72 GLU 73 VAL 74 VAL 75 GLY 76 GLU 77 GLU 78 THR 79 SER 80 GLU 81 VAL 82 ALA 83 VAL 84 ASP 85 ASP 86 ASP 87 GLY 88 THR 89 TYR 90 ALA 91 ASP 92 LEU 93 VAL 94 ARG 95 ALA 96 VAL 97 ASP 98 LEU 99 SER 100 PRO 101 HIS 102 GLU 103 VAL 104 THR 105 VAL 106 LEU 107 VAL 108 ASP 109 GLY 110 ARG 111 PRO 112 VAL 113 PRO 114 GLU 115 ASP 116 GLN 117 SER 118 VAL 119 GLU 120 VAL 121 ASP 122 ARG 123 VAL 124 LYS 125 VAL 126 LEU 127 ARG 128 LEU 129 ILE 130 LYS 131 GLY 132 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 17204 ubiquitin-like_small_archaeal_modifier_protein 50.00 74 100.00 100.00 2.10e-34 PDB 2L32 "Solution Structure Of Ubiquitin-Like Small Archaeal Modifier Protein In Haloferax Volcanii" 50.00 74 100.00 100.00 2.10e-34 PDB 2LJI "Structure Of A Protein From Haloferax Volcanii" 50.00 74 100.00 100.00 2.10e-34 GB ADE03392 "ubiquitin-like modifier protein SAMP2 [Haloferax volcanii DS2]" 50.00 66 100.00 100.00 3.23e-34 GB AKU06380 "small archaeal modifier protein 2 [Haloferax gibbonsii]" 50.00 66 96.97 96.97 2.52e-32 GB ELK50451 "hypothetical protein D320_16929 [Haloferax sp. BAB2207]" 50.00 66 98.48 98.48 3.13e-33 GB ELY23894 "hypothetical protein C498_19264 [Haloferax volcanii DS2]" 50.00 66 100.00 100.00 3.23e-34 GB ELZ70132 "hypothetical protein C456_17012 [Haloferax lucentense DSM 14919]" 50.00 66 96.97 96.97 2.52e-32 REF WP_004045316 "hypothetical protein [Haloferax volcanii]" 50.00 66 100.00 100.00 3.23e-34 REF WP_004065555 "MULTISPECIES: hypothetical protein [Haloferax]" 50.00 66 96.97 96.97 2.52e-32 REF WP_008609462 "hypothetical protein [Haloferax sp. BAB2207]" 50.00 66 98.48 98.48 3.13e-33 SP D4GZE7 "RecName: Full=Small archaeal modifier protein 2; Short=SAMP2; AltName: Full=Ubiquitin-like small archaeal modifier protein 2" 50.00 66 100.00 100.00 3.23e-34 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Halo_volc 'Haloferax volcanii' 2246 Archaea . Haloferax volcanii 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 $Halo_volc 'recombinant technology' . Escherichia coli . PET22b 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 $Halo_volc 0.6 mM [15N;13C] 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Halo_volc 0.6 mM [15N;13C] 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 0.12 . M pH 6.5 . pH pressure 1 . atm temperature 293 . 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 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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 '3D CBCA(CO)NH' '3D HNCACB' '3D H(CCO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'a protein from Haloferax volcanii' _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 MET HA H 4.125 0.01 . 2 2 2 ASN H H 8.971 0.01 . 3 2 2 ASN HA H 5.513 0.01 . 4 2 2 ASN HB2 H 2.660 0.01 . 5 2 2 ASN HB3 H 2.660 0.01 . 6 2 2 ASN CA C 52.999 0.1 . 7 2 2 ASN CB C 39.634 0.1 . 8 2 2 ASN N N 124.164 0.01 . 9 3 3 VAL H H 9.224 0.01 . 10 3 3 VAL HA H 4.355 0.01 . 11 3 3 VAL HB H 1.750 0.01 . 12 3 3 VAL HG1 H 0.843 0.01 . 13 3 3 VAL HG2 H 0.843 0.01 . 14 3 3 VAL CA C 61.075 0.1 . 15 3 3 VAL CB C 35.355 0.1 . 16 3 3 VAL N N 124.563 0.01 . 17 4 4 THR H H 8.689 0.01 . 18 4 4 THR HA H 4.614 0.01 . 19 4 4 THR HB H 4.085 0.01 . 20 4 4 THR HG2 H 1.127 0.01 . 21 4 4 THR CA C 64.242 0.1 . 22 4 4 THR CB C 69.615 0.1 . 23 4 4 THR N N 124.879 0.01 . 24 5 5 VAL H H 9.445 0.01 . 25 5 5 VAL HA H 4.272 0.01 . 26 5 5 VAL HB H 2.077 0.01 . 27 5 5 VAL HG1 H 0.784 0.01 . 28 5 5 VAL HG2 H 0.784 0.01 . 29 5 5 VAL CA C 61.607 0.1 . 30 5 5 VAL CB C 32.524 0.1 . 31 5 5 VAL N N 129.059 0.01 . 32 6 6 GLU H H 8.490 0.01 . 33 6 6 GLU HA H 4.757 0.01 . 34 6 6 GLU HB2 H 1.901 0.01 . 35 6 6 GLU HB3 H 2.200 0.01 . 36 6 6 GLU HG2 H 1.850 0.01 . 37 6 6 GLU HG3 H 2.289 0.01 . 38 6 6 GLU CA C 54.970 0.1 . 39 6 6 GLU CB C 30.817 0.1 . 40 6 6 GLU N N 129.140 0.01 . 41 7 7 VAL H H 8.340 0.01 . 42 7 7 VAL HA H 4.583 0.01 . 43 7 7 VAL HB H 2.398 0.01 . 44 7 7 VAL HG1 H 0.927 0.01 . 45 7 7 VAL HG2 H 0.856 0.01 . 46 7 7 VAL CA C 62.528 0.1 . 47 7 7 VAL CB C 30.183 0.1 . 48 7 7 VAL N N 129.123 0.01 . 49 8 8 VAL H H 8.609 0.01 . 50 8 8 VAL HA H 3.670 0.01 . 51 8 8 VAL HB H 2.117 0.01 . 52 8 8 VAL HG1 H 0.981 0.01 . 53 8 8 VAL HG2 H 0.981 0.01 . 54 8 8 VAL CA C 66.458 0.1 . 55 8 8 VAL CB C 31.234 0.1 . 56 8 8 VAL N N 129.891 0.01 . 57 9 9 GLY H H 9.128 0.01 . 58 9 9 GLY N N 116.667 0.01 . 59 11 11 GLU HA H 4.622 0.01 . 60 11 11 GLU HB2 H 2.095 0.01 . 61 11 11 GLU HB3 H 2.499 0.01 . 62 11 11 GLU HG2 H 2.313 0.01 . 63 11 11 GLU HG3 H 2.313 0.01 . 64 12 12 THR H H 8.876 0.01 . 65 12 12 THR HA H 5.353 0.01 . 66 12 12 THR HB H 3.989 0.01 . 67 12 12 THR CA C 62.307 0.1 . 68 12 12 THR CB C 70.669 0.1 . 69 12 12 THR N N 120.374 0.01 . 70 13 13 SER H H 8.850 0.01 . 71 13 13 SER HA H 4.887 0.01 . 72 13 13 SER HB2 H 3.628 0.01 . 73 13 13 SER HB3 H 3.784 0.01 . 74 13 13 SER CA C 57.740 0.1 . 75 13 13 SER CB C 66.716 0.1 . 76 13 13 SER N N 122.186 0.01 . 77 14 14 GLU H H 8.639 0.01 . 78 14 14 GLU HA H 5.042 0.01 . 79 14 14 GLU HB2 H 1.946 0.01 . 80 14 14 GLU HB3 H 1.946 0.01 . 81 14 14 GLU HG2 H 2.124 0.01 . 82 14 14 GLU HG3 H 2.124 0.01 . 83 14 14 GLU CA C 55.686 0.1 . 84 14 14 GLU CB C 30.487 0.1 . 85 14 14 GLU N N 122.958 0.01 . 86 15 15 VAL H H 9.120 0.01 . 87 15 15 VAL HA H 4.472 0.01 . 88 15 15 VAL HB H 1.969 0.01 . 89 15 15 VAL HG1 H 0.801 0.01 . 90 15 15 VAL HG2 H 0.801 0.01 . 91 15 15 VAL CA C 60.589 0.1 . 92 15 15 VAL CB C 35.210 0.1 . 93 15 15 VAL N N 123.906 0.01 . 94 16 16 ALA H H 8.322 0.01 . 95 16 16 ALA HA H 5.251 0.01 . 96 16 16 ALA HB H 1.299 0.01 . 97 16 16 ALA CA C 51.060 0.1 . 98 16 16 ALA CB C 19.434 0.1 . 99 16 16 ALA N N 126.922 0.01 . 100 17 17 VAL H H 8.551 0.01 . 101 17 17 VAL HA H 4.545 0.01 . 102 17 17 VAL HB H 2.153 0.01 . 103 17 17 VAL HG1 H 0.854 0.01 . 104 17 17 VAL HG2 H 0.854 0.01 . 105 17 17 VAL CA C 59.556 0.1 . 106 17 17 VAL CB C 35.224 0.1 . 107 17 17 VAL N N 118.038 0.01 . 108 18 18 ASP H H 8.572 0.01 . 109 18 18 ASP HA H 4.610 0.01 . 110 18 18 ASP HB2 H 2.705 0.01 . 111 18 18 ASP HB3 H 2.705 0.01 . 112 18 18 ASP CA C 54.590 0.1 . 113 18 18 ASP CB C 41.800 0.1 . 114 18 18 ASP N N 123.842 0.01 . 115 19 19 ASP H H 8.672 0.01 . 116 19 19 ASP HA H 4.408 0.01 . 117 19 19 ASP HB2 H 2.636 0.01 . 118 19 19 ASP HB3 H 2.636 0.01 . 119 19 19 ASP N N 120.245 0.01 . 120 20 20 ASP H H 8.303 0.01 . 121 20 20 ASP HA H 4.760 0.01 . 122 20 20 ASP HB2 H 2.740 0.01 . 123 20 20 ASP HB3 H 2.740 0.01 . 124 20 20 ASP CA C 53.544 0.1 . 125 20 20 ASP CB C 39.934 0.1 . 126 20 20 ASP N N 116.964 0.01 . 127 21 21 GLY H H 8.075 0.01 . 128 21 21 GLY HA2 H 3.558 0.01 . 129 21 21 GLY HA3 H 4.267 0.01 . 130 21 21 GLY CA C 45.504 0.1 . 131 21 21 GLY N N 109.011 0.01 . 132 22 22 THR H H 9.061 0.01 . 133 22 22 THR HA H 5.032 0.01 . 134 22 22 THR HB H 4.682 0.01 . 135 22 22 THR CA C 60.276 0.1 . 136 22 22 THR CB C 73.687 0.1 . 137 22 22 THR N N 112.343 0.01 . 138 23 23 TYR H H 7.916 0.01 . 139 23 23 TYR HA H 4.038 0.01 . 140 23 23 TYR HB2 H 2.931 0.01 . 141 23 23 TYR HB3 H 3.087 0.01 . 142 23 23 TYR CA C 64.560 0.1 . 143 23 23 TYR CB C 37.257 0.1 . 144 23 23 TYR N N 118.473 0.01 . 145 24 24 ALA H H 9.102 0.01 . 146 24 24 ALA HA H 3.945 0.01 . 147 24 24 ALA HB H 1.415 0.01 . 148 24 24 ALA CA C 55.858 0.1 . 149 24 24 ALA CB C 17.968 0.1 . 150 24 24 ALA N N 121.801 0.01 . 151 25 25 ASP H H 7.607 0.01 . 152 25 25 ASP HA H 4.362 0.01 . 153 25 25 ASP HB2 H 2.693 0.01 . 154 25 25 ASP HB3 H 3.155 0.01 . 155 25 25 ASP CA C 58.006 0.1 . 156 25 25 ASP CB C 40.541 0.1 . 157 25 25 ASP N N 116.991 0.01 . 158 26 26 LEU H H 7.668 0.01 . 159 26 26 LEU HA H 3.921 0.01 . 160 26 26 LEU HB2 H 1.615 0.01 . 161 26 26 LEU HB3 H 2.086 0.01 . 162 26 26 LEU HD1 H 0.954 0.01 . 163 26 26 LEU HD2 H 0.742 0.01 . 164 26 26 LEU CA C 58.069 0.1 . 165 26 26 LEU CB C 41.547 0.1 . 166 26 26 LEU N N 120.211 0.01 . 167 27 27 VAL H H 7.520 0.01 . 168 27 27 VAL HA H 3.400 0.01 . 169 27 27 VAL HB H 2.119 0.01 . 170 27 27 VAL HG1 H 0.901 0.01 . 171 27 27 VAL HG2 H 0.631 0.01 . 172 27 27 VAL CA C 66.477 0.1 . 173 27 27 VAL CB C 31.539 0.1 . 174 27 27 VAL N N 116.006 0.01 . 175 28 28 ARG H H 8.112 0.01 . 176 28 28 ARG HA H 4.461 0.01 . 177 28 28 ARG HB2 H 1.935 0.01 . 178 28 28 ARG HB3 H 1.935 0.01 . 179 28 28 ARG HG2 H 1.793 0.01 . 180 28 28 ARG HG3 H 1.793 0.01 . 181 28 28 ARG CA C 59.874 0.1 . 182 28 28 ARG CB C 30.034 0.1 . 183 28 28 ARG N N 117.996 0.01 . 184 29 29 ALA H H 7.834 0.01 . 185 29 29 ALA HA H 4.326 0.01 . 186 29 29 ALA HB H 1.644 0.01 . 187 29 29 ALA CA C 54.705 0.1 . 188 29 29 ALA CB C 18.131 0.1 . 189 29 29 ALA N N 122.020 0.01 . 190 30 30 VAL H H 7.280 0.01 . 191 30 30 VAL HA H 4.594 0.01 . 192 30 30 VAL HB H 2.535 0.01 . 193 30 30 VAL HG1 H 0.858 0.01 . 194 30 30 VAL HG2 H 0.858 0.01 . 195 30 30 VAL CA C 60.736 0.1 . 196 30 30 VAL CB C 29.817 0.1 . 197 30 30 VAL N N 110.431 0.01 . 198 31 31 ASP H H 7.900 0.01 . 199 31 31 ASP HA H 4.341 0.01 . 200 31 31 ASP HB2 H 2.725 0.01 . 201 31 31 ASP HB3 H 3.062 0.01 . 202 31 31 ASP CA C 55.976 0.1 . 203 31 31 ASP CB C 38.855 0.1 . 204 31 31 ASP N N 115.229 0.01 . 205 32 32 LEU H H 7.600 0.01 . 206 32 32 LEU HA H 4.754 0.01 . 207 32 32 LEU HB2 H 1.156 0.01 . 208 32 32 LEU HB3 H 1.442 0.01 . 209 32 32 LEU HD1 H 0.836 0.01 . 210 32 32 LEU HD2 H 0.771 0.01 . 211 32 32 LEU CA C 53.230 0.1 . 212 32 32 LEU CB C 45.435 0.1 . 213 32 32 LEU N N 117.843 0.01 . 214 33 33 SER H H 8.563 0.01 . 215 33 33 SER N N 115.585 0.01 . 216 34 34 PRO HA H 4.111 0.01 . 217 34 34 PRO HB2 H 2.165 0.01 . 218 34 34 PRO HB3 H 1.988 0.01 . 219 35 35 HIS H H 7.914 0.01 . 220 35 35 HIS HA H 4.738 0.01 . 221 35 35 HIS HB2 H 3.243 0.01 . 222 35 35 HIS HB3 H 3.243 0.01 . 223 35 35 HIS CA C 57.336 0.1 . 224 35 35 HIS CB C 29.368 0.1 . 225 35 35 HIS N N 111.495 0.01 . 226 36 36 GLU H H 7.849 0.01 . 227 36 36 GLU HA H 4.543 0.01 . 228 36 36 GLU HB2 H 2.036 0.01 . 229 36 36 GLU HB3 H 2.248 0.01 . 230 36 36 GLU HG2 H 1.886 0.01 . 231 36 36 GLU HG3 H 2.072 0.01 . 232 36 36 GLU CA C 55.664 0.1 . 233 36 36 GLU CB C 30.997 0.1 . 234 36 36 GLU N N 117.450 0.01 . 235 37 37 VAL H H 7.300 0.01 . 236 37 37 VAL HA H 5.400 0.01 . 237 37 37 VAL HB H 2.039 0.01 . 238 37 37 VAL HG1 H 0.762 0.01 . 239 37 37 VAL HG2 H 0.762 0.01 . 240 37 37 VAL CA C 58.791 0.1 . 241 37 37 VAL CB C 35.934 0.1 . 242 37 37 VAL N N 111.225 0.01 . 243 38 38 THR H H 8.798 0.01 . 244 38 38 THR HA H 4.487 0.01 . 245 38 38 THR HB H 3.824 0.01 . 246 38 38 THR HG2 H 1.182 0.01 . 247 38 38 THR CA C 62.232 0.1 . 248 38 38 THR CB C 72.007 0.1 . 249 38 38 THR N N 116.433 0.01 . 250 39 39 VAL H H 9.239 0.01 . 251 39 39 VAL HA H 4.434 0.01 . 252 39 39 VAL HB H 1.889 0.01 . 253 39 39 VAL HG1 H 0.790 0.01 . 254 39 39 VAL HG2 H 0.613 0.01 . 255 39 39 VAL CA C 62.264 0.1 . 256 39 39 VAL CB C 31.356 0.1 . 257 39 39 VAL N N 128.311 0.01 . 258 40 40 LEU H H 9.279 0.01 . 259 40 40 LEU HA H 4.868 0.01 . 260 40 40 LEU HB2 H 0.891 0.01 . 261 40 40 LEU HB3 H 1.706 0.01 . 262 40 40 LEU HG H 1.330 0.01 . 263 40 40 LEU HD1 H 0.721 0.01 . 264 40 40 LEU HD2 H 0.488 0.01 . 265 40 40 LEU CA C 53.485 0.1 . 266 40 40 LEU CB C 45.310 0.1 . 267 40 40 LEU N N 125.021 0.01 . 268 41 41 VAL H H 8.815 0.01 . 269 41 41 VAL HA H 4.236 0.01 . 270 41 41 VAL HB H 1.812 0.01 . 271 41 41 VAL HG1 H 1.018 0.01 . 272 41 41 VAL HG2 H 0.823 0.01 . 273 41 41 VAL CA C 62.256 0.1 . 274 41 41 VAL CB C 34.130 0.1 . 275 41 41 VAL N N 123.055 0.01 . 276 42 42 ASP H H 9.288 0.01 . 277 42 42 ASP HA H 4.293 0.01 . 278 42 42 ASP HB2 H 2.593 0.01 . 279 42 42 ASP HB3 H 3.066 0.01 . 280 42 42 ASP N N 129.451 0.01 . 281 43 43 GLY HA2 H 3.582 0.01 . 282 43 43 GLY HA3 H 4.158 0.01 . 283 44 44 ARG H H 7.889 0.01 . 284 44 44 ARG HA H 4.981 0.01 . 285 44 44 ARG HB2 H 1.777 0.01 . 286 44 44 ARG HB3 H 1.777 0.01 . 287 44 44 ARG N N 121.162 0.01 . 288 47 47 PRO CA C 62.738 0.1 . 289 47 47 PRO CB C 32.266 0.1 . 290 48 48 GLU H H 8.871 0.01 . 291 48 48 GLU HA H 4.142 0.01 . 292 48 48 GLU HB2 H 2.059 0.01 . 293 48 48 GLU HB3 H 2.154 0.01 . 294 48 48 GLU HG2 H 2.346 0.01 . 295 48 48 GLU HG3 H 2.346 0.01 . 296 48 48 GLU CA C 59.506 0.1 . 297 48 48 GLU CB C 28.180 0.1 . 298 48 48 GLU N N 120.263 0.01 . 299 49 49 ASP H H 8.283 0.01 . 300 49 49 ASP HA H 4.829 0.01 . 301 49 49 ASP HB2 H 2.779 0.01 . 302 49 49 ASP HB3 H 2.894 0.01 . 303 49 49 ASP CA C 53.517 0.1 . 304 49 49 ASP CB C 40.100 0.1 . 305 49 49 ASP N N 114.551 0.01 . 306 50 50 GLN H H 7.585 0.01 . 307 50 50 GLN HA H 4.431 0.01 . 308 50 50 GLN HB2 H 2.257 0.01 . 309 50 50 GLN HB3 H 2.517 0.01 . 310 50 50 GLN N N 119.954 0.01 . 311 51 51 SER H H 8.312 0.01 . 312 51 51 SER HA H 4.223 0.01 . 313 51 51 SER HB2 H 3.718 0.01 . 314 51 51 SER HB3 H 3.865 0.01 . 315 51 51 SER CA C 59.388 0.1 . 316 51 51 SER CB C 63.959 0.1 . 317 52 52 VAL H H 7.661 0.01 . 318 52 52 VAL HA H 2.912 0.01 . 319 52 52 VAL HB H 1.614 0.01 . 320 52 52 VAL HG1 H 0.882 0.01 . 321 52 52 VAL HG2 H 0.194 0.01 . 322 52 52 VAL CA C 64.426 0.1 . 323 52 52 VAL CB C 30.788 0.1 . 324 52 52 VAL N N 122.000 0.01 . 325 53 53 GLU H H 7.702 0.01 . 326 53 53 GLU HA H 4.665 0.01 . 327 53 53 GLU HB2 H 1.920 0.01 . 328 53 53 GLU HB3 H 2.345 0.01 . 329 53 53 GLU HG2 H 2.213 0.01 . 330 53 53 GLU HG3 H 2.213 0.01 . 331 53 53 GLU CA C 56.131 0.1 . 332 53 53 GLU CB C 32.251 0.1 . 333 53 53 GLU N N 124.531 0.01 . 334 54 54 VAL H H 7.045 0.01 . 335 54 54 VAL HA H 4.861 0.01 . 336 54 54 VAL HB H 2.543 0.01 . 337 54 54 VAL HG1 H 1.085 0.01 . 338 54 54 VAL HG2 H 1.085 0.01 . 339 54 54 VAL CA C 60.009 0.1 . 340 54 54 VAL CB C 35.722 0.1 . 341 54 54 VAL N N 111.511 0.01 . 342 55 55 ASP H H 8.116 0.01 . 343 55 55 ASP CA C 53.901 0.1 . 344 55 55 ASP CB C 41.231 0.1 . 345 55 55 ASP N N 114.847 0.01 . 346 56 56 ARG H H 7.307 0.01 . 347 56 56 ARG HA H 5.526 0.01 . 348 56 56 ARG HB2 H 1.846 0.01 . 349 56 56 ARG HB3 H 1.846 0.01 . 350 56 56 ARG CA C 55.803 0.1 . 351 56 56 ARG CB C 32.567 0.1 . 352 56 56 ARG N N 120.611 0.01 . 353 57 57 VAL H H 8.597 0.01 . 354 57 57 VAL CA C 59.549 0.1 . 355 57 57 VAL CB C 35.775 0.1 . 356 57 57 VAL N N 116.213 0.01 . 357 58 58 LYS H H 8.196 0.01 . 358 58 58 LYS HA H 5.452 0.01 . 359 58 58 LYS HB2 H 1.668 0.01 . 360 58 58 LYS HB3 H 1.668 0.01 . 361 58 58 LYS HG2 H 1.329 0.01 . 362 58 58 LYS HG3 H 1.329 0.01 . 363 58 58 LYS CA C 55.229 0.1 . 364 58 58 LYS CB C 36.265 0.1 . 365 58 58 LYS N N 121.254 0.01 . 366 59 59 VAL H H 9.271 0.01 . 367 59 59 VAL HA H 4.666 0.01 . 368 59 59 VAL HB H 1.876 0.01 . 369 59 59 VAL HG1 H 0.746 0.01 . 370 59 59 VAL HG2 H 0.746 0.01 . 371 59 59 VAL CA C 61.582 0.1 . 372 59 59 VAL CB C 34.223 0.1 . 373 59 59 VAL N N 122.110 0.01 . 374 60 60 LEU H H 9.083 0.01 . 375 60 60 LEU HA H 4.803 0.01 . 376 60 60 LEU HB2 H 1.381 0.01 . 377 60 60 LEU HB3 H 1.679 0.01 . 378 60 60 LEU HG H 1.455 0.01 . 379 60 60 LEU HD1 H 0.867 0.01 . 380 60 60 LEU HD2 H 0.867 0.01 . 381 60 60 LEU CA C 53.189 0.1 . 382 60 60 LEU CB C 44.412 0.1 . 383 60 60 LEU N N 128.324 0.01 . 384 61 61 ARG H H 8.984 0.01 . 385 61 61 ARG N N 124.518 0.01 . 386 63 63 ILE HA H 4.214 0.01 . 387 63 63 ILE HB H 1.859 0.01 . 388 63 63 ILE HG12 H 1.190 0.01 . 389 63 63 ILE HG13 H 1.453 0.01 . 390 63 63 ILE HG2 H 0.882 0.01 . 391 63 63 ILE CA C 60.904 0.1 . 392 63 63 ILE CB C 38.733 0.1 . 393 64 64 LYS H H 8.536 0.01 . 394 64 64 LYS HA H 4.332 0.01 . 395 64 64 LYS HB2 H 1.837 0.01 . 396 64 64 LYS HB3 H 1.837 0.01 . 397 64 64 LYS HG2 H 1.448 0.01 . 398 64 64 LYS HG3 H 1.448 0.01 . 399 64 64 LYS CA C 56.789 0.1 . 400 64 64 LYS CB C 32.678 0.1 . 401 64 64 LYS N N 126.091 0.01 . 402 65 65 GLY H H 8.549 0.01 . 403 65 65 GLY HA2 H 4.011 0.01 . 404 65 65 GLY HA3 H 4.011 0.01 . 405 65 65 GLY CA C 45.511 0.1 . 406 65 65 GLY N N 111.050 0.01 . 407 66 66 GLY H H 8.386 0.01 . 408 66 66 GLY N N 108.990 0.01 . stop_ save_