data_18177 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shift assignments for the reduced form of cVIMP-Cys ; _BMRB_accession_number 18177 _BMRB_flat_file_name bmr18177.str _Entry_type original _Submission_date 2012-01-04 _Accession_date 2012-01-04 _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 Christensen 'Lea Cecilie' . . 2 Teilum Kaare . . 3 Ellgaard Lars . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 81 "13C chemical shifts" 241 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-12 update BMRB 'update entry citation' 2012-06-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18176 'cytosolic region of human VIMP (oxidized)' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The human selenoprotein VCP-interacting membrane protein (VIMP) is non-globular and harbors a reductase function in an intrinsically disordered region.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22700979 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Christensen 'Lea Cecilie' . . 2 Jensen 'Njal Winther' . . 3 Vala Andrea . . 4 Kamarauskaite Jurate . . 5 Johansson Linda . . 6 Winther 'Jakob Rahr' . . 7 Hofmann Kay . . 8 Teilum Kaare . . 9 Ellgaard Lars . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 26388 _Page_last 26399 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cytosolic region of human VIMP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cVIMP-Cys $cVIMP-Cys_red 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_cVIMP-Cys_red _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cVIMP-Cys_red _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 142 _Mol_residue_sequence ; MQKLSARLRALRQRQLDRAA AAVEPDVVVKRQEALAAARL KMQEELNAQVEKHKEKLKQL EEEKRRQKIEMWDSMQEGKS YKGNAKKPQEEDSPGPSTSS VLKRKSDRKPLRGGGYNPLS GEGGGACSWRPGRRGPSSGG CG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 48 MET 2 49 GLN 3 50 LYS 4 51 LEU 5 52 SER 6 53 ALA 7 54 ARG 8 55 LEU 9 56 ARG 10 57 ALA 11 58 LEU 12 59 ARG 13 60 GLN 14 61 ARG 15 62 GLN 16 63 LEU 17 64 ASP 18 65 ARG 19 66 ALA 20 67 ALA 21 68 ALA 22 69 ALA 23 70 VAL 24 71 GLU 25 72 PRO 26 73 ASP 27 74 VAL 28 75 VAL 29 76 VAL 30 77 LYS 31 78 ARG 32 79 GLN 33 80 GLU 34 81 ALA 35 82 LEU 36 83 ALA 37 84 ALA 38 85 ALA 39 86 ARG 40 87 LEU 41 88 LYS 42 89 MET 43 90 GLN 44 91 GLU 45 92 GLU 46 93 LEU 47 94 ASN 48 95 ALA 49 96 GLN 50 97 VAL 51 98 GLU 52 99 LYS 53 100 HIS 54 101 LYS 55 102 GLU 56 103 LYS 57 104 LEU 58 105 LYS 59 106 GLN 60 107 LEU 61 108 GLU 62 109 GLU 63 110 GLU 64 111 LYS 65 112 ARG 66 113 ARG 67 114 GLN 68 115 LYS 69 116 ILE 70 117 GLU 71 118 MET 72 119 TRP 73 120 ASP 74 121 SER 75 122 MET 76 123 GLN 77 124 GLU 78 125 GLY 79 126 LYS 80 127 SER 81 128 TYR 82 129 LYS 83 130 GLY 84 131 ASN 85 132 ALA 86 133 LYS 87 134 LYS 88 135 PRO 89 136 GLN 90 137 GLU 91 138 GLU 92 139 ASP 93 140 SER 94 141 PRO 95 142 GLY 96 143 PRO 97 144 SER 98 145 THR 99 146 SER 100 147 SER 101 148 VAL 102 149 LEU 103 150 LYS 104 151 ARG 105 152 LYS 106 153 SER 107 154 ASP 108 155 ARG 109 156 LYS 110 157 PRO 111 158 LEU 112 159 ARG 113 160 GLY 114 161 GLY 115 162 GLY 116 163 TYR 117 164 ASN 118 165 PRO 119 166 LEU 120 167 SER 121 168 GLY 122 169 GLU 123 170 GLY 124 171 GLY 125 172 GLY 126 173 ALA 127 174 CYS 128 175 SER 129 176 TRP 130 177 ARG 131 178 PRO 132 179 GLY 133 180 ARG 134 181 ARG 135 182 GLY 136 183 PRO 137 184 SER 138 185 SER 139 186 GLY 140 187 GLY 141 188 CYS 142 189 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 18176 cVIMP-Cys_ox 100.00 142 100.00 100.00 1.51e-94 GB AAF67483 "AD-015 protein [Homo sapiens]" 88.03 204 99.20 99.20 4.58e-79 GB AAH05840 "Selenoprotein S [Homo sapiens]" 100.00 189 98.59 98.59 3.94e-92 GB AAI07775 "Selenoprotein S [Homo sapiens]" 100.00 189 98.59 98.59 3.94e-92 GB AAK15708 "hypothetical protein SBBI8 [Homo sapiens]" 98.59 187 99.29 99.29 1.38e-91 GB AAP85541 "selenoprotein S [Homo sapiens]" 100.00 189 98.59 98.59 3.94e-92 REF NP_001108228 "selenoprotein S [Pan troglodytes]" 100.00 189 97.89 98.59 9.95e-92 REF NP_001186934 "selenoprotein S [Pongo abelii]" 100.70 190 97.20 97.20 1.39e-89 REF NP_060915 "selenoprotein S isoform 2 [Homo sapiens]" 100.00 189 98.59 98.59 3.94e-92 REF NP_982298 "selenoprotein S isoform 1 [Homo sapiens]" 98.59 187 99.29 99.29 1.38e-91 REF XP_003281631 "PREDICTED: selenoprotein S [Nomascus leucogenys]" 98.59 187 97.86 99.29 2.40e-90 SP Q9BQE4 "RecName: Full=Selenoprotein S; Short=SelS; AltName: Full=VCP-interacting membrane protein" 100.00 189 98.59 98.59 3.94e-92 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cVIMP-Cys_red 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 _Variant _Vector_name $cVIMP-Cys_red 'recombinant technology' . Escherichia coli BL21 DE3 pLE358 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_cVIMP-Cys_red_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 10 % 'natural abundance' DSS 1 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' $cVIMP-Cys_red 265 uM '[U-100% 13C; U-100% 15N]' TCEP 10 mM 'natural abundance' 'sodium azide' 1 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_CCPN-analysis _Saveframe_category software _Name CCPN-analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $cVIMP-Cys_red_sample save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $cVIMP-Cys_red_sample save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $cVIMP-Cys_red_sample save_ save_3D_HNN_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNN' _Sample_label $cVIMP-Cys_red_sample save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $cVIMP-Cys_red_sample save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $cVIMP-Cys_red_sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH pressure 1 . atm temperature 273 . 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 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_cVIMP-Cys_red _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNN' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $cVIMP-Cys_red_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name cVIMP-Cys _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 49 2 GLN C C 175.670 0.080 1 2 49 2 GLN CA C 55.878 0.028 1 3 50 3 LYS H H 8.763 0.001 1 4 50 3 LYS C C 176.707 0.080 1 5 50 3 LYS CA C 56.572 0.014 1 6 50 3 LYS CB C 33.091 0.006 1 7 50 3 LYS N N 124.709 0.019 1 8 51 4 LEU H H 8.593 0.001 1 9 51 4 LEU C C 177.491 0.080 1 10 51 4 LEU CA C 55.558 0.011 1 11 51 4 LEU CB C 42.899 0.080 1 12 51 4 LEU N N 124.717 0.029 1 13 52 5 SER H H 8.337 0.003 1 14 52 5 SER C C 175.022 0.080 1 15 52 5 SER CA C 58.356 0.024 1 16 52 5 SER CB C 63.914 0.008 1 17 52 5 SER N N 117.500 0.041 1 18 53 6 ALA H H 8.713 0.003 1 19 53 6 ALA C C 180.329 0.080 1 20 53 6 ALA CA C 55.071 0.039 1 21 53 6 ALA CB C 18.272 0.023 1 22 53 6 ALA N N 125.661 0.057 1 23 54 7 ARG H H 8.511 0.004 1 24 54 7 ARG C C 178.641 0.080 1 25 54 7 ARG CA C 58.801 0.036 1 26 54 7 ARG CB C 30.414 0.009 1 27 54 7 ARG N N 119.604 0.032 1 28 55 8 LEU H H 8.011 0.006 1 29 55 8 LEU C C 179.670 0.080 1 30 55 8 LEU CA C 57.310 0.074 1 31 55 8 LEU CB C 41.670 0.012 1 32 55 8 LEU N N 120.996 0.036 1 33 56 9 ARG H H 8.572 0.005 1 34 56 9 ARG C C 178.510 0.080 1 35 56 9 ARG CA C 59.354 0.045 1 36 56 9 ARG CB C 30.239 0.015 1 37 56 9 ARG N N 121.307 0.015 1 38 57 10 ALA H H 8.061 0.005 1 39 57 10 ALA C C 180.015 0.080 1 40 57 10 ALA CA C 54.533 0.016 1 41 57 10 ALA CB C 18.121 0.009 1 42 57 10 ALA N N 122.438 0.075 1 43 58 11 LEU H H 7.955 0.008 1 44 58 11 LEU C C 179.131 0.080 1 45 58 11 LEU CA C 57.594 0.034 1 46 58 11 LEU CB C 42.107 0.014 1 47 58 11 LEU N N 120.475 0.033 1 48 59 12 ARG H H 8.155 0.007 1 49 59 12 ARG C C 178.217 0.080 1 50 59 12 ARG CA C 58.205 0.029 1 51 59 12 ARG CB C 29.933 0.009 1 52 59 12 ARG N N 120.082 0.054 1 53 60 13 GLN H H 8.191 0.006 1 54 60 13 GLN C C 177.303 0.080 1 55 60 13 GLN CA C 57.765 0.048 1 56 60 13 GLN CB C 28.612 0.020 1 57 60 13 GLN N N 119.638 0.053 1 58 61 14 ARG H H 8.140 0.009 1 59 61 14 ARG C C 178.366 0.080 1 60 61 14 ARG CA C 58.543 0.042 1 61 61 14 ARG CB C 30.337 0.008 1 62 61 14 ARG N N 119.613 0.077 1 63 62 15 GLN H H 8.065 0.014 1 64 62 15 GLN C C 178.232 0.080 1 65 62 15 GLN CA C 57.877 0.047 1 66 62 15 GLN CB C 28.461 0.001 1 67 62 15 GLN N N 119.309 0.093 1 68 63 16 LEU H H 8.196 0.007 1 69 63 16 LEU C C 179.089 0.080 1 70 63 16 LEU CA C 57.061 0.064 1 71 63 16 LEU CB C 41.768 0.026 1 72 63 16 LEU N N 122.306 0.046 1 73 64 17 ASP H H 8.591 0.004 1 74 64 17 ASP C C 178.011 0.080 1 75 64 17 ASP CA C 56.053 0.049 1 76 64 17 ASP CB C 40.396 0.025 1 77 64 17 ASP N N 121.147 0.040 1 78 65 18 ARG H H 8.184 0.006 1 79 65 18 ARG C C 177.641 0.080 1 80 65 18 ARG CA C 57.738 0.031 1 81 65 18 ARG CB C 30.408 0.026 1 82 65 18 ARG N N 121.026 0.071 1 83 66 19 ALA H H 8.105 0.013 1 84 66 19 ALA C C 178.717 0.080 1 85 66 19 ALA CA C 53.587 0.030 1 86 66 19 ALA CB C 18.637 0.006 1 87 66 19 ALA N N 123.353 0.072 1 88 67 20 ALA H H 8.099 0.007 1 89 67 20 ALA C C 178.226 0.080 1 90 67 20 ALA CA C 53.127 0.034 1 91 67 20 ALA CB C 18.813 0.015 1 92 67 20 ALA N N 121.850 0.082 1 93 68 21 ALA H H 7.999 0.011 1 94 68 21 ALA C C 177.681 0.080 1 95 68 21 ALA CA C 52.608 0.037 1 96 68 21 ALA CB C 19.050 0.031 1 97 68 21 ALA N N 121.862 0.089 1 98 69 22 ALA H H 8.060 0.011 1 99 69 22 ALA C C 177.677 0.080 1 100 69 22 ALA CA C 52.537 0.016 1 101 69 22 ALA CB C 19.153 0.017 1 102 69 22 ALA N N 122.643 0.065 1 103 70 23 VAL H H 8.042 0.007 1 104 70 23 VAL C C 176.141 0.080 1 105 70 23 VAL CA C 61.949 0.018 1 106 70 23 VAL CB C 32.884 0.049 1 107 70 23 VAL N N 119.065 0.057 1 108 71 24 GLU H H 8.590 0.003 1 109 71 24 GLU CA C 54.583 0.006 1 110 71 24 GLU CB C 29.730 0.080 1 111 71 24 GLU N N 126.800 0.026 1 112 123 76 GLN C C 176.450 0.080 1 113 123 76 GLN CA C 56.147 0.093 1 114 124 77 GLU H H 8.381 0.007 1 115 124 77 GLU C C 177.338 0.080 1 116 124 77 GLU CA C 57.164 0.016 1 117 124 77 GLU CB C 30.120 0.073 1 118 124 77 GLU N N 121.407 0.051 1 119 125 78 GLY H H 8.514 0.005 1 120 125 78 GLY C C 174.520 0.080 1 121 125 78 GLY CA C 45.562 0.020 1 122 125 78 GLY N N 109.924 0.045 1 123 126 79 LYS H H 8.159 0.004 1 124 126 79 LYS C C 176.764 0.080 1 125 126 79 LYS CA C 56.382 0.014 1 126 126 79 LYS CB C 33.153 0.036 1 127 126 79 LYS N N 120.626 0.045 1 128 127 80 SER H H 8.396 0.002 1 129 127 80 SER C C 174.198 0.080 1 130 127 80 SER CA C 58.290 0.071 1 131 127 80 SER CB C 63.777 0.026 1 132 127 80 SER N N 116.383 0.096 1 133 128 81 TYR H H 8.348 0.002 1 134 128 81 TYR C C 175.869 0.080 1 135 128 81 TYR CA C 58.129 0.004 1 136 128 81 TYR CB C 38.826 0.080 1 137 128 81 TYR N N 122.960 0.041 1 138 129 82 LYS H H 8.390 0.001 1 139 129 82 LYS C C 176.811 0.080 1 140 129 82 LYS CA C 56.208 0.015 1 141 129 82 LYS CB C 32.974 0.023 1 142 129 82 LYS N N 124.504 0.011 1 143 130 83 GLY H H 7.790 0.010 1 144 130 83 GLY C C 173.732 0.080 1 145 130 83 GLY CA C 45.356 0.007 1 146 130 83 GLY N N 109.129 0.037 1 147 131 84 ASN H H 8.433 0.004 1 148 131 84 ASN C C 175.168 0.080 1 149 131 84 ASN CA C 53.018 0.015 1 150 131 84 ASN CB C 39.008 0.049 1 151 131 84 ASN N N 118.716 0.046 1 152 132 85 ALA H H 8.395 0.001 1 153 132 85 ALA C C 177.652 0.080 1 154 132 85 ALA CA C 52.676 0.026 1 155 132 85 ALA CB C 19.318 0.034 1 156 132 85 ALA N N 124.626 0.059 1 157 133 86 LYS H H 8.413 0.002 1 158 133 86 LYS C C 176.483 0.080 1 159 133 86 LYS CA C 56.072 0.016 1 160 133 86 LYS CB C 33.125 0.008 1 161 133 86 LYS N N 121.032 0.049 1 162 134 87 LYS H H 8.500 0.001 1 163 134 87 LYS CA C 54.341 0.003 1 164 134 87 LYS CB C 32.527 0.080 1 165 134 87 LYS N N 124.802 0.046 1 166 135 88 PRO C C 176.964 0.080 1 167 135 88 PRO CA C 63.286 0.013 1 168 135 88 PRO CB C 32.193 0.007 1 169 136 89 GLN H H 8.678 0.001 1 170 136 89 GLN C C 176.180 0.080 1 171 136 89 GLN CA C 55.995 0.027 1 172 136 89 GLN CB C 29.511 0.007 1 173 136 89 GLN N N 120.897 0.028 1 174 137 90 GLU H H 8.640 0.001 1 175 137 90 GLU C C 176.594 0.080 1 176 137 90 GLU CA C 56.649 0.005 1 177 137 90 GLU CB C 30.432 0.014 1 178 137 90 GLU N N 122.807 0.088 1 179 138 91 GLU H H 8.627 0.001 1 180 138 91 GLU C C 176.200 0.080 1 181 138 91 GLU CA C 56.526 0.029 1 182 138 91 GLU CB C 30.543 0.050 1 183 138 91 GLU N N 121.976 0.035 1 184 139 92 ASP H H 8.558 0.001 1 185 139 92 ASP C C 176.017 0.080 1 186 139 92 ASP CA C 54.393 0.007 1 187 139 92 ASP CB C 41.193 0.004 1 188 139 92 ASP N N 121.970 0.049 1 189 140 93 SER H H 8.398 0.001 1 190 140 93 SER CA C 56.324 0.005 1 191 140 93 SER CB C 63.309 0.080 1 192 140 93 SER N N 117.378 0.016 1 193 141 94 PRO C C 177.321 0.080 1 194 141 94 PRO CA C 63.400 0.017 1 195 141 94 PRO CB C 32.332 0.023 1 196 142 95 GLY H H 8.434 0.005 1 197 142 95 GLY CA C 44.524 0.006 1 198 142 95 GLY N N 109.651 0.090 1 199 143 96 PRO C C 177.484 0.080 1 200 143 96 PRO CA C 63.211 0.053 1 201 143 96 PRO CB C 32.302 0.009 1 202 144 97 SER H H 8.721 0.001 1 203 144 97 SER C C 175.281 0.080 1 204 144 97 SER CA C 58.431 0.047 1 205 144 97 SER CB C 63.742 0.010 1 206 144 97 SER N N 116.636 0.025 1 207 145 98 THR H H 8.407 0.002 1 208 145 98 THR C C 174.874 0.080 1 209 145 98 THR CA C 62.119 0.025 1 210 145 98 THR CB C 69.687 0.042 1 211 145 98 THR N N 116.271 0.053 1 212 146 99 SER H H 8.465 0.002 1 213 146 99 SER C C 174.902 0.080 1 214 146 99 SER CA C 58.662 0.058 1 215 146 99 SER CB C 63.718 0.007 1 216 146 99 SER N N 117.998 0.066 1 217 147 100 SER H H 8.518 0.001 1 218 147 100 SER C C 174.835 0.080 1 219 147 100 SER CA C 58.783 0.018 1 220 147 100 SER CB C 63.652 0.031 1 221 147 100 SER N N 118.715 0.042 1 222 148 101 VAL H H 8.197 0.001 1 223 148 101 VAL C C 176.407 0.080 1 224 148 101 VAL CA C 62.898 0.015 1 225 148 101 VAL CB C 32.496 0.027 1 226 148 101 VAL N N 122.168 0.038 1 227 149 102 LEU H H 8.303 0.001 1 228 149 102 LEU C C 177.429 0.080 1 229 149 102 LEU CA C 55.350 0.012 1 230 149 102 LEU CB C 42.189 0.015 1 231 149 102 LEU N N 125.348 0.020 1 232 150 103 LYS H H 8.367 0.001 1 233 150 103 LYS C C 176.562 0.080 1 234 150 103 LYS CA C 56.347 0.032 1 235 150 103 LYS CB C 32.994 0.028 1 236 150 103 LYS N N 123.008 0.021 1 237 151 104 ARG H H 8.456 0.001 1 238 151 104 ARG C C 176.690 0.080 1 239 151 104 ARG CA C 56.201 0.019 1 240 151 104 ARG CB C 31.037 0.042 1 241 151 104 ARG N N 122.938 0.061 1 242 152 105 LYS H H 8.624 0.001 1 243 152 105 LYS C C 177.013 0.080 1 244 152 105 LYS CA C 56.984 0.020 1 245 152 105 LYS CB C 32.996 0.024 1 246 152 105 LYS N N 123.696 0.054 1 247 153 106 SER H H 8.501 0.001 1 248 153 106 SER C C 174.480 0.080 1 249 153 106 SER CA C 58.514 0.010 1 250 153 106 SER CB C 63.736 0.005 1 251 153 106 SER N N 116.811 0.050 1 252 154 107 ASP H H 8.448 0.003 1 253 154 107 ASP C C 176.122 0.080 1 254 154 107 ASP CA C 54.366 0.002 1 255 154 107 ASP CB C 41.132 0.002 1 256 154 107 ASP N N 123.024 0.038 1 257 155 108 ARG H H 8.279 0.003 1 258 155 108 ARG C C 176.178 0.080 1 259 155 108 ARG CA C 56.021 0.021 1 260 155 108 ARG CB C 30.815 0.006 1 261 155 108 ARG N N 121.157 0.038 1 262 156 109 LYS H H 8.533 0.001 1 263 156 109 LYS CA C 54.398 0.004 1 264 156 109 LYS CB C 32.334 0.080 1 265 156 109 LYS N N 124.670 0.032 1 266 157 110 PRO C C 176.861 0.080 1 267 157 110 PRO CA C 62.938 0.015 1 268 157 110 PRO CB C 32.216 0.007 1 269 158 111 LEU H H 8.524 0.001 1 270 158 111 LEU C C 177.680 0.080 1 271 158 111 LEU CA C 55.192 0.011 1 272 158 111 LEU CB C 42.284 0.034 1 273 158 111 LEU N N 123.032 0.034 1 274 159 112 ARG H H 8.569 0.002 1 275 159 112 ARG C C 176.900 0.080 1 276 159 112 ARG CA C 56.200 0.010 1 277 159 112 ARG CB C 30.806 0.016 1 278 159 112 ARG N N 122.450 0.026 1 279 160 113 GLY H H 8.659 0.002 1 280 160 113 GLY C C 174.814 0.080 1 281 160 113 GLY CA C 45.319 0.016 1 282 160 113 GLY N N 110.846 0.033 1 283 161 114 GLY H H 8.485 0.003 1 284 161 114 GLY C C 174.714 0.080 1 285 161 114 GLY CA C 45.355 0.073 1 286 161 114 GLY N N 108.941 0.035 1 287 162 115 GLY H H 8.451 0.005 1 288 162 115 GLY C C 173.570 0.080 1 289 162 115 GLY CA C 44.989 0.036 1 290 162 115 GLY N N 108.951 0.052 1 291 163 116 TYR H H 8.218 0.001 1 292 163 116 TYR C C 174.985 0.080 1 293 163 116 TYR CA C 58.007 0.020 1 294 163 116 TYR CB C 38.994 0.029 1 295 163 116 TYR N N 120.585 0.033 1 296 164 117 ASN H H 8.503 0.001 1 297 164 117 ASN CA C 50.348 0.004 1 298 164 117 ASN CB C 39.298 0.080 1 299 164 117 ASN N N 124.222 0.008 1 300 165 118 PRO C C 177.185 0.080 1 301 165 118 PRO CA C 63.524 0.003 1 302 165 118 PRO CB C 32.237 0.080 1 303 166 119 LEU H H 8.227 0.003 1 304 166 119 LEU C C 177.804 0.080 1 305 166 119 LEU CA C 55.203 0.013 1 306 166 119 LEU CB C 41.697 0.008 1 307 166 119 LEU N N 120.210 0.037 1 308 167 120 SER H H 8.053 0.004 1 309 167 120 SER C C 175.327 0.080 1 310 167 120 SER CA C 58.708 0.012 1 311 167 120 SER CB C 63.932 0.006 1 312 167 120 SER N N 115.470 0.038 1 313 168 121 GLY H H 8.492 0.002 1 314 168 121 GLY C C 174.378 0.080 1 315 168 121 GLY CA C 45.397 0.008 1 316 168 121 GLY N N 111.165 0.043 1 317 169 122 GLU H H 8.383 0.004 1 318 169 122 GLU C C 177.289 0.080 1 319 169 122 GLU CA C 56.698 0.010 1 320 169 122 GLU CB C 30.359 0.004 1 321 169 122 GLU N N 120.696 0.054 1 322 170 123 GLY H H 8.679 0.002 1 323 170 123 GLY C C 174.875 0.080 1 324 170 123 GLY CA C 45.469 0.026 1 325 170 123 GLY N N 110.323 0.073 1 326 171 124 GLY H H 8.423 0.002 1 327 171 124 GLY C C 174.791 0.080 1 328 171 124 GLY CA C 45.346 0.018 1 329 171 124 GLY N N 108.950 0.048 1 330 172 125 GLY H H 8.436 0.001 1 331 172 125 GLY C C 174.168 0.080 1 332 172 125 GLY CA C 45.157 0.055 1 333 172 125 GLY N N 108.989 0.011 1 334 173 126 ALA H H 8.373 0.001 1 335 173 126 ALA C C 177.984 0.080 1 336 173 126 ALA CA C 52.787 0.020 1 337 173 126 ALA CB C 19.211 0.014 1 338 173 126 ALA N N 124.005 0.045 1 339 174 127 CYS H H 8.488 0.001 1 340 174 127 CYS C C 174.882 0.080 1 341 174 127 CYS CA C 58.584 0.007 1 342 174 127 CYS CB C 28.030 0.005 1 343 174 127 CYS N N 118.520 0.033 1 344 175 128 SER H H 8.465 0.001 1 345 175 128 SER C C 174.007 0.080 1 346 175 128 SER CA C 58.654 0.027 1 347 175 128 SER CB C 63.739 0.021 1 348 175 128 SER N N 118.702 0.054 1 349 176 129 TRP H H 8.185 0.003 1 350 176 129 TRP C C 175.636 0.080 1 351 176 129 TRP CA C 57.690 0.030 1 352 176 129 TRP CB C 29.590 0.025 1 353 176 129 TRP N N 123.301 0.043 1 354 177 130 ARG H H 7.849 0.004 1 355 177 130 ARG CA C 53.572 0.001 1 356 177 130 ARG CB C 30.627 0.080 1 357 177 130 ARG N N 124.874 0.042 1 358 178 131 PRO C C 177.527 0.080 1 359 178 131 PRO CA C 63.296 0.017 1 360 178 131 PRO CB C 32.096 0.024 1 361 179 132 GLY H H 8.615 0.001 1 362 179 132 GLY C C 174.183 0.080 1 363 179 132 GLY CA C 45.157 0.021 1 364 179 132 GLY N N 109.779 0.068 1 365 180 133 ARG H H 8.274 0.002 1 366 180 133 ARG C C 176.402 0.080 1 367 180 133 ARG CA C 56.059 0.058 1 368 180 133 ARG CB C 30.831 0.014 1 369 180 133 ARG N N 120.932 0.033 1 370 181 134 ARG H H 8.640 0.001 1 371 181 134 ARG C C 176.504 0.080 1 372 181 134 ARG CA C 56.015 0.013 1 373 181 134 ARG CB C 31.011 0.047 1 374 181 134 ARG N N 123.070 0.030 1 375 182 135 GLY H H 8.405 0.002 1 376 182 135 GLY CA C 44.546 0.012 1 377 182 135 GLY N N 110.515 0.030 1 378 184 137 SER H H 8.735 0.002 1 379 184 137 SER C C 174.908 0.080 1 380 184 137 SER CA C 58.570 0.013 1 381 184 137 SER CB C 63.697 0.080 1 382 184 137 SER N N 116.695 0.014 1 383 185 138 SER H H 8.505 0.005 1 384 185 138 SER C C 175.168 0.080 1 385 185 138 SER CA C 58.611 0.009 1 386 185 138 SER CB C 63.788 0.026 1 387 185 138 SER N N 117.967 0.016 1 388 186 139 GLY H H 8.568 0.002 1 389 186 139 GLY C C 174.859 0.080 1 390 186 139 GLY CA C 45.429 0.005 1 391 186 139 GLY N N 110.907 0.030 1 392 187 140 GLY H H 8.406 0.018 1 393 187 140 GLY C C 174.334 0.080 1 394 187 140 GLY CA C 45.326 0.015 1 395 187 140 GLY N N 109.003 0.020 1 396 188 141 CYS H H 8.460 0.002 1 397 188 141 CYS C C 174.259 0.080 1 398 188 141 CYS CA C 58.260 0.107 1 399 188 141 CYS CB C 28.562 0.010 1 400 188 141 CYS N N 118.760 0.074 1 401 189 142 GLY H H 8.335 0.001 1 402 189 142 GLY CA C 46.172 0.001 1 403 189 142 GLY N N 117.514 0.044 1 stop_ save_