data_17391 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A protein from Haloferax volcanii ; _BMRB_accession_number 17391 _BMRB_flat_file_name bmr17391.str _Entry_type original _Submission_date 2011-01-03 _Accession_date 2011-01-03 _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 . . 4 Tu Xiaoming . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 307 "13C chemical shifts" 183 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-07-15 update BMRB 'update entry citation' 2012-01-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Ionic strength-dependent conformations of a ubiquitin-like small archaeal modifier protein (SAMP1) from Haloferax volcanii.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23818097 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ye Kaiqin . . 2 Liao Shanhui . . 3 Zhang Wen . . 4 Fan Kai . . 5 Zhang Xuecheng . . 6 Zhang Jiahai . . 7 Xu Chao . . 8 Tu Xiaoming . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 22 _Journal_issue 9 _Journal_ISSN 1469-896X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1174 _Page_last 1182 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'protein from Haloferax volcanii' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'protein from Haloferax volcanii' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 17869.711 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 174 _Mol_residue_sequence ; MEWKLFADLAEVAGSRTVRV DVDGDATVGDALDALVGAHP ALESRVFGDDGELYDHINVL RNGEAAALGEATAAGDELAL FPPVSGGMEWKLFADLAEVA GSRTVRVDVDGDATVGDALD ALVGAHPALESRVFGDDGEL YDHINVLRNGEAAALGEATA AGDELALFPPVSGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 TRP 4 LYS 5 LEU 6 PHE 7 ALA 8 ASP 9 LEU 10 ALA 11 GLU 12 VAL 13 ALA 14 GLY 15 SER 16 ARG 17 THR 18 VAL 19 ARG 20 VAL 21 ASP 22 VAL 23 ASP 24 GLY 25 ASP 26 ALA 27 THR 28 VAL 29 GLY 30 ASP 31 ALA 32 LEU 33 ASP 34 ALA 35 LEU 36 VAL 37 GLY 38 ALA 39 HIS 40 PRO 41 ALA 42 LEU 43 GLU 44 SER 45 ARG 46 VAL 47 PHE 48 GLY 49 ASP 50 ASP 51 GLY 52 GLU 53 LEU 54 TYR 55 ASP 56 HIS 57 ILE 58 ASN 59 VAL 60 LEU 61 ARG 62 ASN 63 GLY 64 GLU 65 ALA 66 ALA 67 ALA 68 LEU 69 GLY 70 GLU 71 ALA 72 THR 73 ALA 74 ALA 75 GLY 76 ASP 77 GLU 78 LEU 79 ALA 80 LEU 81 PHE 82 PRO 83 PRO 84 VAL 85 SER 86 GLY 87 GLY 88 MET 89 GLU 90 TRP 91 LYS 92 LEU 93 PHE 94 ALA 95 ASP 96 LEU 97 ALA 98 GLU 99 VAL 100 ALA 101 GLY 102 SER 103 ARG 104 THR 105 VAL 106 ARG 107 VAL 108 ASP 109 VAL 110 ASP 111 GLY 112 ASP 113 ALA 114 THR 115 VAL 116 GLY 117 ASP 118 ALA 119 LEU 120 ASP 121 ALA 122 LEU 123 VAL 124 GLY 125 ALA 126 HIS 127 PRO 128 ALA 129 LEU 130 GLU 131 SER 132 ARG 133 VAL 134 PHE 135 GLY 136 ASP 137 ASP 138 GLY 139 GLU 140 LEU 141 TYR 142 ASP 143 HIS 144 ILE 145 ASN 146 VAL 147 LEU 148 ARG 149 ASN 150 GLY 151 GLU 152 ALA 153 ALA 154 ALA 155 LEU 156 GLY 157 GLU 158 ALA 159 THR 160 ALA 161 ALA 162 GLY 163 ASP 164 GLU 165 LEU 166 ALA 167 LEU 168 PHE 169 PRO 170 PRO 171 VAL 172 SER 173 GLY 174 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2L83 "A Protein From Haloferax Volcanii" 50.00 95 100.00 100.00 3.12e-50 PDB 3PO0 "Crystal Structure Of Samp1 From Haloferax Volcanii" 50.00 89 100.00 100.00 3.50e-50 PDB 4HRO "Crystal Structure Of H. Volcanii Small Archaeal Modifier Protein 1" 50.00 90 100.00 100.00 4.89e-50 GB ADE04519 "ubiquitin-like modifier protein SAMP1 [Haloferax volcanii DS2]" 50.00 87 100.00 100.00 3.24e-50 GB ELY32526 "molybdopterin converting factor subunit 1 [Haloferax volcanii DS2]" 50.00 87 100.00 100.00 3.24e-50 GB ELZ76793 "molybdopterin converting factor subunit 1 [Haloferax lucentense DSM 14919]" 50.00 87 100.00 100.00 3.24e-50 GB ELZ86249 "molybdopterin converting factor subunit 1 [Haloferax alexandrinus JCM 10717]" 50.00 87 100.00 100.00 3.24e-50 GB ELZ91068 "molybdopterin converting factor subunit 1 [Haloferax sulfurifontis ATCC BAA-897]" 50.00 87 98.85 100.00 1.15e-49 REF WP_004042720 "MULTISPECIES: molybdopterin synthase sulfur carrier subunit [Haloferax]" 50.00 87 100.00 100.00 3.24e-50 REF WP_004969528 "molybdopterin synthase sulfur carrier subunit [Haloferax denitrificans]" 50.00 87 97.70 98.85 3.75e-49 REF WP_007275285 "molybdopterin synthase sulfur carrier subunit [Haloferax sulfurifontis]" 50.00 87 98.85 100.00 1.15e-49 SP D4GUF6 "RecName: Full=Small archaeal modifier protein 1; Short=SAMP1; AltName: Full=Ubiquitin-like small archaeal modifier protein 1" 50.00 87 100.00 100.00 3.24e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity '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 $entity '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 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' $entity 0.6 mM . 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 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' $entity 0.6 mM . D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 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_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 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_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 . 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 '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' 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 '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 2 2 GLU HA H 4.978 0.01 . 2 2 2 GLU HB2 H 1.881 0.01 . 3 2 2 GLU HB3 H 1.881 0.01 . 4 2 2 GLU HG2 H 2.093 0.01 . 5 2 2 GLU HG3 H 1.986 0.01 . 6 2 2 GLU C C 179.571 0.1 . 7 2 2 GLU CA C 55.677 0.1 . 8 2 2 GLU CB C 32.884 0.1 . 9 3 3 TRP H H 9.112 0.01 . 10 3 3 TRP HA H 5.034 0.01 . 11 3 3 TRP HB2 H 2.969 0.01 . 12 3 3 TRP HB3 H 2.760 0.01 . 13 3 3 TRP C C 177.514 0.1 . 14 3 3 TRP CA C 55.818 0.1 . 15 3 3 TRP N N 122.044 0.01 . 16 4 4 LYS H H 9.405 0.01 . 17 4 4 LYS HA H 5.074 0.01 . 18 4 4 LYS HB2 H 1.775 0.01 . 19 4 4 LYS HB3 H 1.775 0.01 . 20 4 4 LYS HG2 H 1.642 0.01 . 21 4 4 LYS HG3 H 1.485 0.01 . 22 4 4 LYS HD2 H 2.117 0.01 . 23 4 4 LYS HD3 H 2.117 0.01 . 24 4 4 LYS C C 178.454 0.1 . 25 4 4 LYS CB C 33.291 0.1 . 26 4 4 LYS N N 122.125 0.01 . 27 5 5 LEU H H 8.537 0.01 . 28 5 5 LEU HA H 4.852 0.01 . 29 5 5 LEU HD1 H 0.650 0.01 . 30 5 5 LEU HD2 H 0.566 0.01 . 31 5 5 LEU C C 177.715 0.1 . 32 5 5 LEU CA C 53.286 0.1 . 33 5 5 LEU CB C 44.546 0.1 . 34 5 5 LEU N N 122.394 0.01 . 35 6 6 PHE H H 7.461 0.01 . 36 6 6 PHE HA H 4.602 0.01 . 37 6 6 PHE HB2 H 3.067 0.01 . 38 6 6 PHE HB3 H 2.921 0.01 . 39 6 6 PHE C C 178.446 0.1 . 40 6 6 PHE CA C 56.731 0.1 . 41 6 6 PHE CB C 41.764 0.1 . 42 6 6 PHE N N 117.681 0.01 . 43 7 7 ALA H H 9.039 0.01 . 44 7 7 ALA HA H 3.961 0.01 . 45 7 7 ALA HB H 1.522 0.01 . 46 7 7 ALA CA C 54.108 0.1 . 47 7 7 ALA CB C 18.264 0.1 . 48 7 7 ALA N N 123.702 0.01 . 49 8 8 ASP H H 8.581 0.01 . 50 8 8 ASP HA H 4.255 0.01 . 51 8 8 ASP HB2 H 2.573 0.01 . 52 8 8 ASP HB3 H 2.573 0.01 . 53 8 8 ASP CA C 56.665 0.1 . 54 8 8 ASP CB C 39.944 0.1 . 55 8 8 ASP N N 118.961 0.01 . 56 9 9 LEU H H 7.393 0.01 . 57 9 9 LEU HA H 3.855 0.01 . 58 9 9 LEU HB2 H 1.909 0.01 . 59 9 9 LEU HB3 H 1.909 0.01 . 60 9 9 LEU HD1 H 0.639 0.01 . 61 9 9 LEU HD2 H 0.639 0.01 . 62 9 9 LEU C C 175.524 0.1 . 63 9 9 LEU CA C 57.121 0.1 . 64 9 9 LEU CB C 40.471 0.1 . 65 9 9 LEU N N 116.111 0.01 . 66 10 10 ALA H H 7.045 0.01 . 67 10 10 ALA HA H 3.933 0.01 . 68 10 10 ALA HB H 1.053 0.01 . 69 10 10 ALA C C 173.063 0.1 . 70 10 10 ALA CA C 53.991 0.1 . 71 10 10 ALA CB C 17.958 0.1 . 72 10 10 ALA N N 120.736 0.01 . 73 11 11 GLU H H 7.358 0.01 . 74 11 11 GLU HA H 3.837 0.01 . 75 11 11 GLU HB2 H 2.013 0.01 . 76 11 11 GLU HB3 H 2.013 0.01 . 77 11 11 GLU HG2 H 2.183 0.01 . 78 11 11 GLU HG3 H 2.183 0.01 . 79 11 11 GLU C C 174.786 0.1 . 80 11 11 GLU CA C 58.987 0.1 . 81 11 11 GLU CB C 30.123 0.1 . 82 11 11 GLU N N 117.677 0.01 . 83 12 12 VAL H H 7.509 0.01 . 84 12 12 VAL HA H 3.626 0.01 . 85 12 12 VAL HB H 1.954 0.01 . 86 12 12 VAL HG1 H 0.934 0.01 . 87 12 12 VAL HG2 H 0.698 0.01 . 88 12 12 VAL C C 175.720 0.1 . 89 12 12 VAL CA C 65.003 0.1 . 90 12 12 VAL CB C 31.671 0.1 . 91 12 12 VAL N N 118.083 0.01 . 92 13 13 ALA H H 7.712 0.01 . 93 13 13 ALA HA H 3.817 0.01 . 94 13 13 ALA HB H 0.912 0.01 . 95 13 13 ALA C C 176.498 0.01 . 96 13 13 ALA CA C 53.347 0.1 . 97 13 13 ALA CB C 19.056 0.1 . 98 13 13 ALA N N 119.296 0.01 . 99 14 14 GLY H H 7.652 0.01 . 100 14 14 GLY HA2 H 4.076 0.01 . 101 14 14 GLY HA3 H 3.594 0.01 . 102 14 14 GLY C C 175.013 0.1 . 103 14 14 GLY CA C 45.010 0.1 . 104 14 14 GLY N N 104.877 0.01 . 105 15 15 SER H H 7.298 0.01 . 106 15 15 SER HA H 4.375 0.01 . 107 15 15 SER CA C 56.969 0.1 . 108 15 15 SER CB C 64.840 0.1 . 109 15 15 SER N N 112.104 0.01 . 110 16 16 ARG H H 8.287 0.01 . 111 16 16 ARG HA H 4.155 0.01 . 112 16 16 ARG HB2 H 1.874 0.01 . 113 16 16 ARG HB3 H 1.712 0.01 . 114 16 16 ARG HG2 H 1.498 0.01 . 115 16 16 ARG HG3 H 1.498 0.01 . 116 16 16 ARG HD2 H 3.110 0.01 . 117 16 16 ARG HD3 H 3.110 0.01 . 118 16 16 ARG C C 177.604 0.1 . 119 16 16 ARG CA C 57.324 0.1 . 120 16 16 ARG CB C 30.700 0.1 . 121 16 16 ARG N N 119.663 0.01 . 122 17 17 THR H H 7.667 0.01 . 123 17 17 THR HA H 5.417 0.01 . 124 17 17 THR HB H 3.888 0.01 . 125 17 17 THR HG2 H 1.029 0.01 . 126 17 17 THR C C 179.287 0.1 . 127 17 17 THR CA C 60.053 0.1 . 128 17 17 THR CB C 70.893 0.1 . 129 17 17 THR N N 111.739 0.01 . 130 18 18 VAL H H 9.159 0.01 . 131 18 18 VAL HA H 4.300 0.01 . 132 18 18 VAL HB H 1.758 0.01 . 133 18 18 VAL HG1 H 0.833 0.01 . 134 18 18 VAL HG2 H 0.522 0.01 . 135 18 18 VAL CA C 61.039 0.1 . 136 18 18 VAL CB C 36.102 0.1 . 137 18 18 VAL N N 125.089 0.01 . 138 19 19 ARG H H 8.883 0.01 . 139 19 19 ARG HA H 5.081 0.01 . 140 19 19 ARG HB2 H 1.764 0.01 . 141 19 19 ARG HB3 H 1.764 0.01 . 142 19 19 ARG HD2 H 3.142 0.01 . 143 19 19 ARG HD3 H 3.142 0.01 . 144 19 19 ARG C C 177.302 0.1 . 145 19 19 ARG CA C 55.590 0.1 . 146 19 19 ARG CB C 31.164 0.1 . 147 19 19 ARG N N 128.039 0.01 . 148 20 20 VAL H H 8.660 0.01 . 149 20 20 VAL HA H 4.661 0.01 . 150 20 20 VAL HB H 2.064 0.01 . 151 20 20 VAL HG1 H 0.937 0.01 . 152 20 20 VAL HG2 H 0.937 0.01 . 153 20 20 VAL CA C 59.023 0.1 . 154 20 20 VAL CB C 35.129 0.1 . 155 20 20 VAL N N 117.596 0.01 . 156 21 21 ASP H H 8.783 0.01 . 157 21 21 ASP HA H 4.903 0.01 . 158 21 21 ASP HB2 H 2.584 0.01 . 159 21 21 ASP HB3 H 2.449 0.01 . 160 21 21 ASP C C 178.620 0.1 . 161 21 21 ASP CA C 53.969 0.1 . 162 21 21 ASP CB C 41.760 0.1 . 163 21 21 ASP N N 124.660 0.01 . 164 22 22 VAL H H 8.032 0.01 . 165 22 22 VAL HA H 4.400 0.01 . 166 22 22 VAL HB H 2.059 0.01 . 167 22 22 VAL HG1 H 0.731 0.01 . 168 22 22 VAL HG2 H 0.731 0.01 . 169 22 22 VAL C C 178.672 0.1 . 170 22 22 VAL CA C 59.728 0.1 . 171 22 22 VAL CB C 34.803 0.1 . 172 22 22 VAL N N 117.668 0.01 . 173 23 23 ASP H H 8.616 0.01 . 174 23 23 ASP HA H 4.582 0.01 . 175 23 23 ASP HB2 H 2.629 0.01 . 176 23 23 ASP HB3 H 2.629 0.01 . 177 23 23 ASP C C 176.951 0.1 . 178 23 23 ASP CA C 53.981 0.1 . 179 23 23 ASP CB C 42.176 0.1 . 180 23 23 ASP N N 123.681 0.01 . 181 24 24 GLY H H 8.461 0.01 . 182 24 24 GLY HA2 H 3.808 0.01 . 183 24 24 GLY HA3 H 3.808 0.01 . 184 24 24 GLY CA C 45.644 0.1 . 185 24 24 GLY N N 107.953 0.01 . 186 25 25 ASP H H 8.198 0.01 . 187 25 25 ASP HA H 4.670 0.01 . 188 25 25 ASP HB2 H 2.654 0.01 . 189 25 25 ASP HB3 H 2.654 0.01 . 190 25 25 ASP C C 178.064 0.1 . 191 25 25 ASP CA C 53.591 0.1 . 192 25 25 ASP CB C 39.968 0.1 . 193 25 25 ASP N N 107.896 0.01 . 194 26 26 ALA H H 7.663 0.01 . 195 26 26 ALA HA H 4.505 0.01 . 196 26 26 ALA HB H 1.364 0.01 . 197 26 26 ALA CA C 51.947 0.1 . 198 26 26 ALA CB C 20.123 0.1 . 199 26 26 ALA N N 123.228 0.01 . 200 27 27 THR H H 8.495 0.01 . 201 27 27 THR HA H 5.094 0.01 . 202 27 27 THR HB H 4.765 0.01 . 203 27 27 THR HG1 H 7.021 0.01 . 204 27 27 THR HG2 H 1.141 0.01 . 205 27 27 THR C C 177.087 0.1 . 206 27 27 THR CA C 60.190 0.1 . 207 27 27 THR CB C 72.074 0.1 . 208 27 27 THR N N 113.007 0.01 . 209 28 28 VAL H H 8.829 0.01 . 210 28 28 VAL HA H 3.304 0.01 . 211 28 28 VAL HB H 2.382 0.01 . 212 28 28 VAL HG1 H 0.827 0.01 . 213 28 28 VAL HG2 H 0.827 0.01 . 214 28 28 VAL C C 175.069 0.1 . 215 28 28 VAL CA C 67.338 0.1 . 216 28 28 VAL CB C 31.495 0.1 . 217 28 28 VAL N N 122.401 0.01 . 218 29 29 GLY H H 9.865 0.01 . 219 29 29 GLY HA2 H 4.052 0.01 . 220 29 29 GLY HA3 H 3.825 0.01 . 221 29 29 GLY C C 177.235 0.1 . 222 29 29 GLY CA C 47.775 0.1 . 223 29 29 GLY N N 108.431 0.01 . 224 30 30 ASP H H 8.175 0.01 . 225 30 30 ASP HB2 H 3.117 0.01 . 226 30 30 ASP HB3 H 2.712 0.01 . 227 30 30 ASP CA C 57.659 0.1 . 228 30 30 ASP CB C 40.796 0.1 . 229 30 30 ASP N N 123.479 0.01 . 230 31 31 ALA H H 8.589 0.01 . 231 31 31 ALA HA H 4.149 0.01 . 232 31 31 ALA HB H 1.580 0.01 . 233 31 31 ALA C C 173.337 0.1 . 234 31 31 ALA CA C 55.238 0.1 . 235 31 31 ALA CB C 17.713 0.1 . 236 31 31 ALA N N 124.255 0.01 . 237 32 32 LEU H H 9.174 0.01 . 238 32 32 LEU HA H 4.012 0.01 . 239 32 32 LEU HB2 H 2.340 0.01 . 240 32 32 LEU HB3 H 1.598 0.01 . 241 32 32 LEU HD1 H 0.784 0.01 . 242 32 32 LEU HD2 H 0.411 0.01 . 243 32 32 LEU C C 175.708 0.1 . 244 32 32 LEU CA C 57.590 0.1 . 245 32 32 LEU CB C 41.605 0.1 . 246 32 32 LEU N N 126.317 0.01 . 247 33 33 ASP H H 8.583 0.01 . 248 33 33 ASP HA H 4.414 0.01 . 249 33 33 ASP HB2 H 2.865 0.01 . 250 33 33 ASP HB3 H 2.613 0.01 . 251 33 33 ASP C C 173.585 0.1 . 252 33 33 ASP CA C 57.553 0.1 . 253 33 33 ASP CB C 39.912 0.1 . 254 33 33 ASP N N 121.465 0.01 . 255 34 34 ALA H H 7.903 0.01 . 256 34 34 ALA HA H 4.179 0.01 . 257 34 34 ALA HB H 1.489 0.01 . 258 34 34 ALA C C 173.362 0.1 . 259 34 34 ALA CA C 54.681 0.1 . 260 34 34 ALA CB C 17.983 0.1 . 261 34 34 ALA N N 121.850 0.01 . 262 35 35 LEU H H 7.645 0.01 . 263 35 35 LEU HA H 3.873 0.01 . 264 35 35 LEU HB2 H 1.853 0.01 . 265 35 35 LEU HB3 H 1.853 0.01 . 266 35 35 LEU HG H 0.988 0.01 . 267 35 35 LEU HD1 H 0.463 0.01 . 268 35 35 LEU HD2 H 0.463 0.01 . 269 35 35 LEU C C 176.116 0.1 . 270 35 35 LEU CA C 58.640 0.1 . 271 35 35 LEU CB C 40.209 0.1 . 272 35 35 LEU N N 121.769 0.01 . 273 36 36 VAL H H 8.082 0.01 . 274 36 36 VAL HA H 3.582 0.01 . 275 36 36 VAL HB H 2.090 0.01 . 276 36 36 VAL HG1 H 0.856 0.01 . 277 36 36 VAL HG2 H 0.856 0.01 . 278 36 36 VAL C C 175.828 0.1 . 279 36 36 VAL CA C 64.843 0.1 . 280 36 36 VAL CB C 31.122 0.1 . 281 36 36 VAL N N 116.174 0.01 . 282 37 37 GLY H H 8.191 0.01 . 283 37 37 GLY HA2 H 3.726 0.01 . 284 37 37 GLY HA3 H 3.726 0.01 . 285 37 37 GLY C C 178.362 0.1 . 286 37 37 GLY CA C 46.627 0.1 . 287 37 37 GLY N N 107.453 0.01 . 288 38 38 ALA H H 7.349 0.01 . 289 38 38 ALA HA H 4.123 0.01 . 290 38 38 ALA HB H 1.353 0.01 . 291 38 38 ALA C C 176.003 0.1 . 292 38 38 ALA CA C 53.429 0.1 . 293 38 38 ALA CB C 19.251 0.1 . 294 38 38 ALA N N 121.590 0.01 . 295 39 39 HIS H H 7.630 0.01 . 296 39 39 HIS CB C 30.163 0.1 . 297 39 39 HIS N N 115.693 0.01 . 298 40 40 PRO HA H 4.639 0.01 . 299 40 40 PRO HB2 H 2.409 0.01 . 300 40 40 PRO HB3 H 1.935 0.01 . 301 40 40 PRO C C 174.054 0.1 . 302 40 40 PRO CA C 65.054 0.1 . 303 40 40 PRO CB C 31.899 0.1 . 304 41 41 ALA H H 8.804 0.01 . 305 41 41 ALA HA H 4.230 0.01 . 306 41 41 ALA HB H 1.335 0.01 . 307 41 41 ALA CA C 54.542 0.1 . 308 41 41 ALA CB C 18.759 0.1 . 309 41 41 ALA N N 121.614 0.01 . 310 42 42 LEU H H 8.609 0.01 . 311 42 42 LEU HA H 3.936 0.01 . 312 42 42 LEU HB2 H 1.237 0.01 . 313 42 42 LEU HB3 H 1.237 0.01 . 314 42 42 LEU HG H 1.574 0.01 . 315 42 42 LEU HD1 H 0.669 0.01 . 316 42 42 LEU HD2 H 0.669 0.01 . 317 42 42 LEU CA C 56.232 0.1 . 318 42 42 LEU CB C 43.544 0.1 . 319 42 42 LEU N N 114.013 0.01 . 320 43 43 GLU H H 7.842 0.01 . 321 43 43 GLU N N 119.939 0.01 . 322 44 44 SER HA H 4.551 0.01 . 323 44 44 SER HB2 H 3.967 0.01 . 324 44 44 SER HB3 H 3.967 0.01 . 325 44 44 SER CB C 63.070 0.1 . 326 45 45 ARG H H 7.477 0.01 . 327 45 45 ARG HA H 4.439 0.01 . 328 45 45 ARG HB2 H 1.892 0.01 . 329 45 45 ARG HB3 H 1.684 0.01 . 330 45 45 ARG HD2 H 3.074 0.01 . 331 45 45 ARG HD3 H 3.074 0.01 . 332 45 45 ARG C C 177.786 0.1 . 333 45 45 ARG CA C 55.449 0.1 . 334 45 45 ARG CB C 30.596 0.1 . 335 45 45 ARG N N 118.489 0.01 . 336 46 46 VAL H H 7.347 0.01 . 337 46 46 VAL HA H 4.018 0.01 . 338 46 46 VAL HB H 1.478 0.01 . 339 46 46 VAL HG1 H 0.425 0.01 . 340 46 46 VAL HG2 H 0.090 0.01 . 341 46 46 VAL CA C 63.745 0.1 . 342 46 46 VAL CB C 33.726 0.1 . 343 46 46 VAL N N 115.654 0.01 . 344 47 47 PHE H H 7.924 0.01 . 345 47 47 PHE HA H 4.679 0.01 . 346 47 47 PHE HB2 H 2.755 0.01 . 347 47 47 PHE HB3 H 2.755 0.01 . 348 47 47 PHE C C 177.262 0.1 . 349 47 47 PHE CA C 55.870 0.1 . 350 47 47 PHE CB C 41.485 0.1 . 351 47 47 PHE N N 116.007 0.01 . 352 48 48 GLY H H 7.773 0.01 . 353 48 48 GLY HA2 H 4.124 0.01 . 354 48 48 GLY HA3 H 3.737 0.01 . 355 48 48 GLY CA C 43.896 0.1 . 356 48 48 GLY N N 106.296 0.01 . 357 49 49 ASP H H 8.820 0.01 . 358 49 49 ASP HA H 4.333 0.01 . 359 49 49 ASP HB2 H 2.639 0.01 . 360 49 49 ASP HB3 H 2.639 0.01 . 361 49 49 ASP CB C 40.642 0.1 . 362 49 49 ASP N N 120.594 0.01 . 363 50 50 ASP H H 7.401 0.01 . 364 50 50 ASP HA H 4.226 0.01 . 365 50 50 ASP HB2 H 2.660 0.01 . 366 50 50 ASP HB3 H 2.660 0.01 . 367 50 50 ASP CA C 55.066 0.1 . 368 50 50 ASP CB C 41.279 0.1 . 369 50 50 ASP N N 112.531 0.01 . 370 51 51 GLY H H 8.323 0.01 . 371 51 51 GLY CA C 45.364 0.1 . 372 51 51 GLY N N 109.331 0.01 . 373 52 52 GLU H H 8.233 0.01 . 374 52 52 GLU HA H 4.308 0.01 . 375 52 52 GLU HB2 H 1.892 0.01 . 376 52 52 GLU HB3 H 1.892 0.01 . 377 52 52 GLU CA C 56.121 0.1 . 378 52 52 GLU CB C 30.517 0.1 . 379 52 52 GLU N N 120.703 0.01 . 380 53 53 LEU H H 8.382 0.01 . 381 53 53 LEU N N 123.816 0.01 . 382 54 54 TYR CA C 54.933 0.1 . 383 54 54 TYR CB C 41.189 0.1 . 384 55 55 ASP H H 8.415 0.01 . 385 55 55 ASP CA C 54.687 0.1 . 386 55 55 ASP CB C 41.167 0.1 . 387 55 55 ASP N N 120.125 0.01 . 388 58 58 ASN H H 8.466 0.01 . 389 58 58 ASN HA H 4.638 0.01 . 390 58 58 ASN HB2 H 2.630 0.01 . 391 58 58 ASN HB3 H 2.630 0.01 . 392 58 58 ASN C C 176.932 0.1 . 393 58 58 ASN CA C 52.782 0.1 . 394 58 58 ASN CB C 38.757 0.1 . 395 58 58 ASN N N 122.225 0.01 . 396 59 59 VAL H H 8.431 0.01 . 397 59 59 VAL HA H 5.018 0.01 . 398 59 59 VAL HB H 2.087 0.01 . 399 59 59 VAL C C 178.344 0.1 . 400 59 59 VAL CA C 62.674 0.1 . 401 59 59 VAL CB C 32.800 0.1 . 402 59 59 VAL N N 122.517 0.01 . 403 60 60 LEU H H 8.975 0.01 . 404 60 60 LEU HA H 5.034 0.01 . 405 60 60 LEU HB2 H 1.727 0.01 . 406 60 60 LEU HB3 H 0.927 0.01 . 407 60 60 LEU HD1 H 0.537 0.01 . 408 60 60 LEU HD2 H 0.537 0.01 . 409 60 60 LEU C C 178.019 0.1 . 410 60 60 LEU CA C 52.910 0.1 . 411 60 60 LEU CB C 45.100 0.1 . 412 60 60 LEU N N 125.766 0.01 . 413 61 61 ARG H H 9.303 0.01 . 414 61 61 ARG HA H 4.715 0.01 . 415 61 61 ARG HB2 H 1.831 0.01 . 416 61 61 ARG HB3 H 1.014 0.01 . 417 61 61 ARG HG2 H 1.062 0.01 . 418 61 61 ARG HG3 H 1.062 0.01 . 419 61 61 ARG HD2 H 2.947 0.01 . 420 61 61 ARG HD3 H 2.947 0.01 . 421 61 61 ARG C C 178.030 0.1 . 422 61 61 ARG CA C 54.791 0.1 . 423 61 61 ARG CB C 33.073 0.1 . 424 61 61 ARG N N 120.542 0.01 . 425 62 62 ASN H H 9.795 0.01 . 426 62 62 ASN HA H 4.426 0.01 . 427 62 62 ASN HB2 H 2.875 0.01 . 428 62 62 ASN HB3 H 2.875 0.01 . 429 62 62 ASN C C 177.774 0.1 . 430 62 62 ASN CA C 54.555 0.1 . 431 62 62 ASN CB C 37.123 0.1 . 432 62 62 ASN N N 127.063 0.01 . 433 63 63 GLY H H 9.149 0.01 . 434 63 63 GLY HA2 H 4.140 0.01 . 435 63 63 GLY HA3 H 3.369 0.01 . 436 63 63 GLY CA C 45.516 0.1 . 437 63 63 GLY N N 103.333 0.01 . 438 64 64 GLU H H 7.592 0.01 . 439 64 64 GLU HA H 4.678 0.01 . 440 64 64 GLU HB2 H 2.084 0.01 . 441 64 64 GLU HB3 H 1.866 0.01 . 442 64 64 GLU HG2 H 2.282 0.01 . 443 64 64 GLU HG3 H 2.166 0.01 . 444 64 64 GLU CA C 53.796 0.1 . 445 64 64 GLU CB C 32.473 0.1 . 446 64 64 GLU N N 119.613 0.01 . 447 65 65 ALA H H 8.793 0.01 . 448 65 65 ALA HA H 4.266 0.01 . 449 65 65 ALA HB H 1.350 0.01 . 450 65 65 ALA CA C 54.009 0.1 . 451 65 65 ALA CB C 18.331 0.1 . 452 65 65 ALA N N 125.660 0.01 . 453 66 66 ALA H H 8.295 0.01 . 454 66 66 ALA HA H 4.997 0.01 . 455 66 66 ALA HB H 1.163 0.01 . 456 66 66 ALA CA C 50.521 0.1 . 457 66 66 ALA CB C 23.193 0.1 . 458 66 66 ALA N N 124.776 0.01 . 459 67 67 ALA H H 8.381 0.01 . 460 67 67 ALA HA H 4.558 0.01 . 461 67 67 ALA HB H 1.479 0.01 . 462 67 67 ALA C C 175.223 0.1 . 463 67 67 ALA CA C 50.305 0.1 . 464 67 67 ALA CB C 20.509 0.1 . 465 67 67 ALA N N 124.294 0.01 . 466 68 68 LEU H H 8.633 0.01 . 467 68 68 LEU HA H 3.878 0.01 . 468 68 68 LEU HB2 H 1.827 0.01 . 469 68 68 LEU HB3 H 1.433 0.01 . 470 68 68 LEU HD1 H 1.000 0.01 . 471 68 68 LEU HD2 H 0.838 0.01 . 472 68 68 LEU C C 174.754 0.1 . 473 68 68 LEU CA C 57.520 0.1 . 474 68 68 LEU CB C 40.372 0.1 . 475 68 68 LEU N N 117.801 0.01 . 476 69 69 GLY H H 8.204 0.01 . 477 69 69 GLY HA2 H 4.174 0.01 . 478 69 69 GLY HA3 H 3.635 0.01 . 479 69 69 GLY C C 179.384 0.1 . 480 69 69 GLY CA C 45.110 0.1 . 481 69 69 GLY N N 103.125 0.01 . 482 70 70 GLU H H 7.329 0.01 . 483 70 70 GLU HB2 H 2.094 0.01 . 484 70 70 GLU HB3 H 2.094 0.01 . 485 70 70 GLU CA C 56.428 0.1 . 486 70 70 GLU CB C 30.998 0.1 . 487 70 70 GLU N N 120.281 0.01 . 488 71 71 ALA H H 8.290 0.01 . 489 71 71 ALA HA H 4.225 0.01 . 490 71 71 ALA HB H 1.375 0.01 . 491 71 71 ALA C C 176.302 0.1 . 492 71 71 ALA CA C 52.952 0.1 . 493 71 71 ALA CB C 19.652 0.1 . 494 71 71 ALA N N 124.294 0.01 . 495 72 72 THR H H 7.740 0.01 . 496 72 72 THR CA C 63.307 0.1 . 497 72 72 THR CB C 72.003 0.1 . 498 72 72 THR N N 109.088 0.01 . 499 73 73 ALA H H 8.591 0.01 . 500 73 73 ALA HA H 4.582 0.01 . 501 73 73 ALA HB H 1.295 0.01 . 502 73 73 ALA CA C 50.724 0.1 . 503 73 73 ALA CB C 22.179 0.1 . 504 73 73 ALA N N 124.521 0.01 . 505 74 74 ALA H H 8.384 0.01 . 506 74 74 ALA HA H 3.999 0.01 . 507 74 74 ALA HB H 1.341 0.01 . 508 74 74 ALA C C 174.485 0.1 . 509 74 74 ALA CA C 54.612 0.1 . 510 74 74 ALA CB C 18.326 0.1 . 511 74 74 ALA N N 121.573 0.01 . 512 75 75 GLY H H 8.577 0.01 . 513 75 75 GLY HA2 H 3.918 0.01 . 514 75 75 GLY HA3 H 3.918 0.01 . 515 75 75 GLY C C 178.809 0.1 . 516 75 75 GLY CA C 44.713 0.1 . 517 75 75 GLY N N 107.681 0.01 . 518 76 76 ASP H H 7.778 0.01 . 519 76 76 ASP HA H 4.559 0.01 . 520 76 76 ASP HB2 H 2.917 0.01 . 521 76 76 ASP HB3 H 2.917 0.01 . 522 76 76 ASP CA C 55.328 0.1 . 523 76 76 ASP CB C 42.200 0.1 . 524 76 76 ASP N N 120.714 0.01 . 525 77 77 GLU H H 8.031 0.01 . 526 77 77 GLU HA H 4.587 0.01 . 527 77 77 GLU HB2 H 1.916 0.01 . 528 77 77 GLU HG2 H 2.162 0.01 . 529 77 77 GLU HG3 H 2.162 0.01 . 530 77 77 GLU C C 178.614 0.1 . 531 77 77 GLU CA C 55.099 0.1 . 532 77 77 GLU CB C 32.096 0.1 . 533 77 77 GLU N N 120.811 0.01 . 534 78 78 LEU H H 8.343 0.01 . 535 78 78 LEU HA H 5.062 0.01 . 536 78 78 LEU HB2 H 0.477 0.01 . 537 78 78 LEU HB3 H 0.477 0.01 . 538 78 78 LEU HD1 H 0.463 0.01 . 539 78 78 LEU HD2 H 0.096 0.01 . 540 78 78 LEU C C 178.668 0.1 . 541 78 78 LEU CA C 52.835 0.1 . 542 78 78 LEU CB C 40.794 0.1 . 543 78 78 LEU N N 129.087 0.01 . 544 79 79 ALA H H 8.952 0.01 . 545 79 79 ALA HA H 5.826 0.1 . 546 79 79 ALA HB H 1.469 0.01 . 547 79 79 ALA CA C 50.911 0.1 . 548 79 79 ALA N N 123.024 0.01 . 549 80 80 LEU H H 8.396 0.01 . 550 80 80 LEU HA H 5.325 0.01 . 551 80 80 LEU HD1 H 0.482 0.01 . 552 80 80 LEU HD2 H 0.482 0.01 . 553 80 80 LEU C C 178.816 0.1 . 554 80 80 LEU CA C 53.544 0.1 . 555 80 80 LEU CB C 45.057 0.1 . 556 80 80 LEU N N 121.621 0.01 . 557 81 81 PHE H H 8.823 0.01 . 558 81 81 PHE N N 123.326 0.01 . 559 84 84 VAL HA H 4.039 0.01 . 560 84 84 VAL HG1 H 0.880 0.01 . 561 84 84 VAL HG2 H 0.880 0.01 . 562 84 84 VAL CA C 62.239 0.1 . 563 84 84 VAL CB C 30.138 0.1 . 564 85 85 SER H H 8.486 0.01 . 565 85 85 SER N N 109.716 0.01 . stop_ save_