data_15135 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Endosulfine alpha in the presence of SDS micelles ; _BMRB_accession_number 15135 _BMRB_flat_file_name bmr15135.str _Entry_type original _Submission_date 2007-02-15 _Accession_date 2007-02-15 _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 Boettcher John M. . 2 Hartman Kevin L. . 3 Ladror Daniel T. . 4 Qi Zhi . . 5 Woods Wendy S. . 6 Rienstra Chad M. . 7 George Julia M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 108 "13C chemical shifts" 337 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-31 update BMRB 'correct entry citation' 2008-01-29 update BMRB 'complete entry citation' 2008-01-09 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15136 'ENSA, free form' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C, and (15)N resonance assignment of the cAMP-regulated phosphoprotein endosulfine-alpha in free and micelle-bound states' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636856 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boettcher John M. . 2 Hartman Kevin L. . 3 Ladror Daniel T. . 4 Qi Zhi . . 5 Woods Wendy S. . 6 George Julia M. . 7 Rienstra Chad M. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 1 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 167 _Page_last 169 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ENSA-SDS dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ENSA, chain 1' $ENSA 'ENSA, chain 2' $ENSA stop_ _System_molecular_weight 33500 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ENSA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ENSA _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MSQKQEEENPAEETGEEKQD TQEKEGILPERAEEAKLKAK YPSLGQKPGGSDFLMKRLQK GQKYFDSGDYNMAKAKMKNK QLPSAGPDKNLVTGDHIPTP QDLPQRKSSLVTSKLAGGQV E ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLN 4 LYS 5 GLN 6 GLU 7 GLU 8 GLU 9 ASN 10 PRO 11 ALA 12 GLU 13 GLU 14 THR 15 GLY 16 GLU 17 GLU 18 LYS 19 GLN 20 ASP 21 THR 22 GLN 23 GLU 24 LYS 25 GLU 26 GLY 27 ILE 28 LEU 29 PRO 30 GLU 31 ARG 32 ALA 33 GLU 34 GLU 35 ALA 36 LYS 37 LEU 38 LYS 39 ALA 40 LYS 41 TYR 42 PRO 43 SER 44 LEU 45 GLY 46 GLN 47 LYS 48 PRO 49 GLY 50 GLY 51 SER 52 ASP 53 PHE 54 LEU 55 MET 56 LYS 57 ARG 58 LEU 59 GLN 60 LYS 61 GLY 62 GLN 63 LYS 64 TYR 65 PHE 66 ASP 67 SER 68 GLY 69 ASP 70 TYR 71 ASN 72 MET 73 ALA 74 LYS 75 ALA 76 LYS 77 MET 78 LYS 79 ASN 80 LYS 81 GLN 82 LEU 83 PRO 84 SER 85 ALA 86 GLY 87 PRO 88 ASP 89 LYS 90 ASN 91 LEU 92 VAL 93 THR 94 GLY 95 ASP 96 HIS 97 ILE 98 PRO 99 THR 100 PRO 101 GLN 102 ASP 103 LEU 104 PRO 105 GLN 106 ARG 107 LYS 108 SER 109 SER 110 LEU 111 VAL 112 THR 113 SER 114 LYS 115 LEU 116 ALA 117 GLY 118 GLY 119 GLN 120 VAL 121 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 15136 ENSA 100.00 121 100.00 100.00 1.26e-79 DBJ BAB24433 "unnamed protein product [Mus musculus]" 100.00 121 98.35 99.17 5.16e-78 DBJ BAB27552 "unnamed protein product [Mus musculus]" 96.69 117 97.44 99.15 2.05e-74 DBJ BAB31584 "unnamed protein product [Mus musculus]" 96.69 117 97.44 99.15 2.05e-74 DBJ BAE29049 "unnamed protein product [Mus musculus]" 96.69 117 98.29 99.15 5.47e-75 DBJ BAE36298 "unnamed protein product [Mus musculus]" 96.69 117 98.29 99.15 5.47e-75 EMBL CAA06798 "alpha-endosulfine [Rattus norvegicus]" 100.00 121 98.35 99.17 5.16e-78 EMBL CAA06799 "alpha-endosulfine [Mus musculus]" 100.00 121 98.35 99.17 5.16e-78 EMBL CAA06800 "alpha-endosulfine [Bos taurus]" 100.00 121 99.17 100.00 4.67e-79 EMBL CAA06801 "alpha-endosulfine [Sus scrofa]" 100.00 121 99.17 100.00 4.67e-79 EMBL CAA65196 "alpha endosulfine [Bos taurus]" 63.64 77 100.00 100.00 2.36e-47 GB AAD32454 "alpha endosulfine [Homo sapiens]" 96.69 117 100.00 100.00 1.20e-76 GB AAF80340 "alpha endosulfine [Homo sapiens]" 100.00 121 100.00 100.00 1.26e-79 GB AAF80341 "beta endosulfine [Homo sapiens]" 96.69 117 100.00 100.00 1.20e-76 GB AAH00436 "Endosulfine alpha [Homo sapiens]" 100.00 121 100.00 100.00 1.26e-79 GB AAH04461 "Endosulfine alpha [Homo sapiens]" 100.00 121 100.00 100.00 1.26e-79 REF NP_001021383 "alpha-endosulfine isoform b [Mus musculus]" 96.69 117 98.29 99.15 5.47e-75 REF NP_001029146 "alpha-endosulfine isoform 1 [Rattus norvegicus]" 96.69 117 98.29 99.15 5.47e-75 REF NP_001300934 "alpha-endosulfine isoform 2 [Bos taurus]" 96.69 117 99.15 99.15 4.69e-76 REF NP_004427 "alpha-endosulfine isoform 3 [Homo sapiens]" 100.00 121 100.00 100.00 1.26e-79 REF NP_062507 "alpha-endosulfine isoform a [Mus musculus]" 100.00 121 98.35 99.17 5.16e-78 SP O43768 "RecName: Full=Alpha-endosulfine; AltName: Full=ARPP-19e" 100.00 121 100.00 100.00 1.26e-79 SP P60840 "RecName: Full=Alpha-endosulfine; AltName: Full=ARPP-19e" 100.00 121 98.35 99.17 5.16e-78 SP P60841 "RecName: Full=Alpha-endosulfine; AltName: Full=ARPP-19e" 100.00 121 98.35 99.17 5.16e-78 SP P68210 "RecName: Full=Alpha-endosulfine; AltName: Full=ARPP-19e" 100.00 121 99.17 100.00 4.67e-79 SP P68211 "RecName: Full=Alpha-endosulfine; AltName: Full=ARPP-19e" 100.00 121 99.17 100.00 4.67e-79 TPG DAA31642 "TPA: alpha-endosulfine [Bos taurus]" 100.00 121 99.17 99.17 6.14e-79 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ENSA Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $ENSA 'recombinant technology' . Escherichia coli . ???? 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 phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'Sodium Dodecyl Sulfate' 70 mM 'natural abundance' $ENSA 0.5 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HNN_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNN' _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 pH 7.5 0.1 pH pressure 1 . atm temperature 298 . 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 water C 13 protons ppm 4.77 . indirect . . . 0.251449530 water H 1 protons ppm 4.77 internal direct . . . 1.000000000 water N 15 protons ppm 4.77 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HNN' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'ENSA, chain 1' _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 SER C C 177.107 0.050 1 2 2 2 SER CA C 55.755 0.050 1 3 2 2 SER CB C 64.216 0.050 1 4 3 3 GLN H H 8.19 0.009 1 5 3 3 GLN C C 177.387 0.050 1 6 3 3 GLN CA C 57.256 0.116 1 7 3 3 GLN CB C 29.475 0.050 1 8 3 3 GLN N N 116.913 0.014 1 9 4 4 LYS H H 8.417 0.004 1 10 4 4 LYS C C 178.165 0.050 1 11 4 4 LYS CA C 58.132 0.116 1 12 4 4 LYS CB C 32.457 0.050 1 13 4 4 LYS N N 120.389 0.040 1 14 5 5 GLN H H 8.322 0.003 1 15 5 5 GLN C C 175.998 0.050 1 16 5 5 GLN CA C 56.108 0.046 1 17 5 5 GLN CB C 29.583 0.048 1 18 5 5 GLN N N 121.117 0.030 1 19 6 6 GLU H H 8.537 0.005 1 20 6 6 GLU C C 176.498 0.050 1 21 6 6 GLU CA C 56.648 0.119 1 22 6 6 GLU CB C 30.669 0.092 1 23 6 6 GLU N N 122.258 0.029 1 24 7 7 GLU H H 8.593 0.002 5 25 7 7 GLU C C 176.271 0.050 5 26 7 7 GLU CA C 56.61 0.122 5 27 7 7 GLU CB C 30.642 0.067 5 28 7 7 GLU N N 122.723 0.017 5 29 8 8 GLU H H 8.421 0.002 5 30 8 8 GLU C C 175.95 0.050 5 31 8 8 GLU CA C 56.701 0.059 5 32 8 8 GLU CB C 30.671 0.021 5 33 8 8 GLU N N 122.043 0.041 5 34 9 9 ASN H H 8.571 0.003 1 35 9 9 ASN CA C 51.459 0.132 1 36 9 9 ASN CB C 39.087 0.050 1 37 9 9 ASN N N 120.546 0.020 1 38 10 10 PRO C C 176.65 0.050 1 39 10 10 PRO CA C 63.261 0.006 1 40 10 10 PRO CB C 32.236 0.004 1 41 11 11 ALA H H 8.356 0.002 1 42 11 11 ALA C C 177.782 0.050 1 43 11 11 ALA CA C 52.559 0.098 1 44 11 11 ALA CB C 19.365 0.016 1 45 11 11 ALA N N 124.198 0.019 1 46 12 12 GLU H H 8.306 0.002 1 47 12 12 GLU C C 176.439 0.050 1 48 12 12 GLU CA C 56.739 0.161 1 49 12 12 GLU CB C 30.698 0.048 1 50 12 12 GLU N N 120.262 0.011 1 51 13 13 GLU H H 8.408 0.002 5 52 13 13 GLU C C 176.781 0.050 5 53 13 13 GLU CA C 56.508 0.063 5 54 13 13 GLU CB C 30.439 0.038 5 55 13 13 GLU N N 121.472 0.022 5 56 14 14 THR H H 8.387 0.002 1 57 14 14 THR C C 175.374 0.050 1 58 14 14 THR CA C 62.012 0.027 1 59 14 14 THR CB C 70.026 0.036 1 60 14 14 THR N N 115.253 0.023 1 61 15 15 GLY H H 8.517 0.002 1 62 15 15 GLY C C 174.119 0.050 1 63 15 15 GLY CA C 45.326 0.097 1 64 15 15 GLY N N 111.401 0.020 1 65 16 16 GLU H H 8.283 0.004 1 66 16 16 GLU C C 176.497 0.050 1 67 16 16 GLU CA C 56.516 0.057 1 68 16 16 GLU CB C 30.729 0.020 1 69 16 16 GLU N N 120.652 0.039 1 70 17 17 GLU H H 8.485 0.002 1 71 17 17 GLU C C 176.4 0.050 1 72 17 17 GLU CA C 56.602 0.081 1 73 17 17 GLU CB C 30.36 0.095 1 74 17 17 GLU N N 122.569 0.015 1 75 18 18 LYS H H 8.434 0.002 1 76 18 18 LYS C C 175.694 0.050 1 77 18 18 LYS CA C 56.269 0.064 1 78 18 18 LYS CB C 33.232 0.042 1 79 18 18 LYS N N 123.495 0.008 1 80 19 19 GLN H H 8.532 0.003 1 81 19 19 GLN C C 176.47 0.050 1 82 19 19 GLN CA C 56.266 0.111 1 83 19 19 GLN CB C 29.767 0.027 1 84 19 19 GLN N N 122.433 0.029 1 85 20 20 ASP H H 8.531 0.002 1 86 20 20 ASP C C 176.378 0.050 1 87 20 20 ASP CA C 54.499 0.078 1 88 20 20 ASP CB C 41.355 0.012 1 89 20 20 ASP N N 122.513 0.039 1 90 21 21 THR H H 8.18 0.003 1 91 21 21 THR C C 174.426 0.050 1 92 21 21 THR CA C 61.861 0.020 1 93 21 21 THR CB C 69.935 0.030 1 94 21 21 THR N N 114.849 0.035 1 95 22 22 GLN H H 8.473 0.002 1 96 22 22 GLN C C 175.791 0.050 1 97 22 22 GLN CA C 55.888 0.049 1 98 22 22 GLN CB C 29.732 0.024 1 99 22 22 GLN N N 122.99 0.026 1 100 23 23 GLU H H 8.492 0.003 1 101 23 23 GLU C C 176.196 0.050 1 102 23 23 GLU CA C 56.6 0.043 1 103 23 23 GLU CB C 30.502 0.055 1 104 23 23 GLU N N 123.221 0.013 1 105 24 24 LYS H H 8.426 0.003 1 106 24 24 LYS C C 176.235 0.050 1 107 24 24 LYS CA C 56.363 0.044 1 108 24 24 LYS CB C 33.374 0.030 1 109 24 24 LYS N N 123.086 0.018 1 110 25 25 GLU H H 8.576 0.002 1 111 25 25 GLU C C 176.622 0.050 1 112 25 25 GLU CA C 56.509 0.055 1 113 25 25 GLU CB C 30.903 0.013 1 114 25 25 GLU N N 123.824 0.028 1 115 26 26 GLY H H 8.325 0.007 1 116 26 26 GLY C C 173.879 0.050 1 117 26 26 GLY CA C 45.147 0.048 1 118 26 26 GLY N N 110.242 0.033 1 119 27 27 ILE H H 8.029 0.003 1 120 27 27 ILE C C 176.204 0.050 1 121 27 27 ILE CA C 62.049 0.028 1 122 27 27 ILE CB C 39.278 0.016 1 123 27 27 ILE N N 118.398 0.046 1 124 28 28 LEU H H 7.972 0.002 1 125 28 28 LEU CA C 53.328 0.087 1 126 28 28 LEU CB C 41.434 0.050 1 127 28 28 LEU N N 121.743 0.035 1 128 29 29 PRO C C 176.566 0.050 1 129 29 29 PRO CA C 63.027 0.004 1 130 29 29 PRO CB C 32.225 0.052 1 131 30 30 GLU H H 8.395 0.003 1 132 30 30 GLU C C 176.905 0.050 1 133 30 30 GLU CA C 57.168 0.054 1 134 30 30 GLU CB C 30.198 0.008 1 135 30 30 GLU N N 120.609 0.034 1 136 31 31 ARG H H 8.297 0.004 1 137 31 31 ARG C C 176.315 0.050 1 138 31 31 ARG CA C 56.286 0.050 1 139 31 31 ARG CB C 31.303 0.050 1 140 31 31 ARG N N 122.148 0.024 1 141 32 32 ALA H H 8.342 0.004 1 142 32 32 ALA C C 178.173 0.050 1 143 32 32 ALA CA C 52.988 0.113 1 144 32 32 ALA CB C 19.268 0.025 1 145 32 32 ALA N N 124.574 0.023 1 146 33 33 GLU H H 8.343 0.004 1 147 33 33 GLU C C 177.589 0.050 1 148 33 33 GLU CA C 58.34 0.055 1 149 33 33 GLU CB C 30.046 0.021 1 150 33 33 GLU N N 119.599 0.028 1 151 34 34 GLU H H 8.392 0.004 1 152 34 34 GLU C C 176.274 0.050 1 153 34 34 GLU CA C 57.309 0.063 1 154 34 34 GLU CB C 29.886 0.078 1 155 34 34 GLU N N 117.72 0.076 1 156 35 35 ALA H H 7.972 0.015 1 157 35 35 ALA C C 177.706 0.050 1 158 35 35 ALA CA C 52.743 0.087 1 159 35 35 ALA CB C 19.212 0.003 1 160 35 35 ALA N N 123.529 0.046 1 161 36 36 LYS H H 7.858 0.014 1 162 36 36 LYS CA C 57.905 0.009 1 163 36 36 LYS CB C 33.047 0.050 1 164 36 36 LYS N N 119.663 0.030 1 165 37 37 LEU C C 178.509 0.050 1 166 37 37 LEU CA C 57.848 0.050 1 167 37 37 LEU CB C 41.999 0.050 1 168 38 38 LYS H H 7.91 0.006 1 169 38 38 LYS C C 177.032 0.050 1 170 38 38 LYS CA C 58.191 0.040 1 171 38 38 LYS CB C 32.493 0.048 1 172 38 38 LYS N N 116.277 0.026 1 173 39 39 ALA H H 7.432 0.012 1 174 39 39 ALA C C 178.294 0.050 1 175 39 39 ALA CA C 53.496 0.078 1 176 39 39 ALA CB C 18.969 0.065 1 177 39 39 ALA N N 119.813 0.025 1 178 40 40 LYS H H 7.524 0.010 1 179 40 40 LYS C C 175.869 0.050 1 180 40 40 LYS CA C 57.298 0.045 1 181 40 40 LYS CB C 33.69 0.029 1 182 40 40 LYS N N 117.758 0.029 1 183 41 41 TYR H H 7.76 0.004 1 184 41 41 TYR CA C 55.824 0.077 1 185 41 41 TYR CB C 38.216 0.050 1 186 41 41 TYR N N 117.915 0.026 1 187 42 42 PRO C C 177.861 0.050 1 188 42 42 PRO CA C 64.259 0.051 1 189 42 42 PRO CB C 32.211 0.024 1 190 43 43 SER H H 8.166 0.004 1 191 43 43 SER C C 174.829 0.050 1 192 43 43 SER CA C 59.277 0.045 1 193 43 43 SER CB C 63.385 0.064 1 194 43 43 SER N N 113.602 0.018 1 195 44 44 LEU H H 7.93 0.007 1 196 44 44 LEU C C 177.452 0.050 1 197 44 44 LEU CA C 56.208 0.071 1 198 44 44 LEU CB C 42.308 0.034 1 199 44 44 LEU N N 122.017 0.023 1 200 45 45 GLY H H 8.327 0.004 1 201 45 45 GLY C C 174.146 0.050 1 202 45 45 GLY CA C 45.823 0.009 1 203 45 45 GLY N N 107.877 0.023 1 204 46 46 GLN H H 7.795 0.007 1 205 46 46 GLN C C 175.402 0.050 1 206 46 46 GLN CA C 55.417 0.049 1 207 46 46 GLN CB C 29.783 0.071 1 208 46 46 GLN N N 117.797 0.028 1 209 47 47 LYS H H 8.195 0.003 1 210 47 47 LYS CA C 54.992 0.016 1 211 47 47 LYS CB C 32.191 0.050 1 212 47 47 LYS N N 121.447 0.026 1 213 48 48 PRO C C 177.323 0.050 1 214 48 48 PRO CA C 63.9 0.016 1 215 48 48 PRO CB C 32.036 0.020 1 216 49 49 GLY H H 8.39 0.003 1 217 49 49 GLY C C 174.969 0.050 1 218 49 49 GLY CA C 45.785 0.033 1 219 49 49 GLY N N 108.36 0.023 1 220 50 50 GLY H H 8.178 0.006 1 221 50 50 GLY C C 174.428 0.050 1 222 50 50 GLY CA C 45.883 0.035 1 223 50 50 GLY N N 108.475 0.007 1 224 51 51 SER H H 8.23 0.005 1 225 51 51 SER C C 175.035 0.050 1 226 51 51 SER CA C 59.227 0.048 1 227 51 51 SER CB C 63.894 0.017 1 228 51 51 SER N N 115.188 0.014 1 229 52 52 ASP H H 8.442 0.004 1 230 52 52 ASP C C 176.961 0.050 1 231 52 52 ASP CA C 56.031 0.112 1 232 52 52 ASP CB C 40.806 0.040 1 233 52 52 ASP N N 122.464 0.018 1 234 53 53 PHE H H 8.043 0.004 1 235 53 53 PHE C C 177.126 0.050 1 236 53 53 PHE CA C 60.884 0.044 1 237 53 53 PHE CB C 39.599 0.062 1 238 53 53 PHE N N 119.094 0.037 1 239 54 54 LEU H H 7.972 0.007 1 240 54 54 LEU C C 178.439 0.050 1 241 54 54 LEU CA C 57.386 0.086 1 242 54 54 LEU CB C 42.119 0.063 1 243 54 54 LEU N N 119.19 0.026 1 244 55 55 MET H H 8.224 0.007 1 245 55 55 MET C C 178.455 0.050 1 246 55 55 MET CA C 57.762 0.055 1 247 55 55 MET CB C 31.76 0.028 1 248 55 55 MET N N 117.665 0.018 1 249 56 56 LYS H H 8.034 0.005 1 250 56 56 LYS C C 178.678 0.050 1 251 56 56 LYS CA C 58.898 0.029 1 252 56 56 LYS CB C 32.435 0.034 1 253 56 56 LYS N N 117.794 0.034 1 254 57 57 ARG H H 7.595 0.011 1 255 57 57 ARG C C 177.631 0.050 1 256 57 57 ARG CA C 57.898 0.056 1 257 57 57 ARG CB C 30.238 0.071 1 258 57 57 ARG N N 118.288 0.029 1 259 58 58 LEU H H 8.085 0.005 1 260 58 58 LEU C C 178.241 0.050 1 261 58 58 LEU CA C 57.136 0.066 1 262 58 58 LEU CB C 41.762 0.039 1 263 58 58 LEU N N 119.523 0.017 1 264 59 59 GLN H H 8.07 0.004 1 265 59 59 GLN C C 177.632 0.050 1 266 59 59 GLN CA C 57.681 0.054 1 267 59 59 GLN CB C 28.846 0.037 1 268 59 59 GLN N N 117.166 0.018 1 269 60 60 LYS H H 7.82 0.010 1 270 60 60 LYS C C 178.112 0.050 1 271 60 60 LYS CA C 58.152 0.054 1 272 60 60 LYS CB C 32.695 0.011 1 273 60 60 LYS N N 119.773 0.030 1 274 61 61 GLY H H 8.274 0.008 1 275 61 61 GLY C C 174.155 0.050 1 276 61 61 GLY CA C 46.512 0.090 1 277 61 61 GLY N N 107.181 0.028 1 278 62 62 GLN H H 8.099 0.005 1 279 62 62 GLN C C 176.42 0.050 1 280 62 62 GLN CA C 57.556 0.035 1 281 62 62 GLN CB C 29.262 0.039 1 282 62 62 GLN N N 119.369 0.025 1 283 63 63 LYS H H 7.983 0.005 1 284 63 63 LYS C C 177.354 0.050 1 285 63 63 LYS CA C 57.454 0.052 1 286 63 63 LYS CB C 32.465 0.002 1 287 63 63 LYS N N 119.198 0.021 1 288 64 64 TYR H H 7.979 0.004 1 289 64 64 TYR C C 176.505 0.050 1 290 64 64 TYR CA C 60.374 0.022 1 291 64 64 TYR CB C 39.163 0.007 1 292 64 64 TYR N N 120.237 0.032 1 293 65 65 PHE H H 8.003 0.006 1 294 65 65 PHE C C 175.914 0.050 1 295 65 65 PHE CA C 58.404 0.100 1 296 65 65 PHE CB C 39.953 0.071 1 297 65 65 PHE N N 117.713 0.026 1 298 66 66 ASP H H 8.418 0.003 1 299 66 66 ASP C C 176.942 0.050 1 300 66 66 ASP CA C 54.739 0.049 1 301 66 66 ASP CB C 42.126 0.042 1 302 66 66 ASP N N 120.78 0.020 1 303 67 67 SER H H 8.182 0.004 1 304 67 67 SER C C 175.605 0.050 1 305 67 67 SER CA C 59.799 0.053 1 306 67 67 SER CB C 63.783 0.007 1 307 67 67 SER N N 114.574 0.016 1 308 68 68 GLY H H 8.162 0.011 1 309 68 68 GLY C C 174.152 0.050 1 310 68 68 GLY CA C 45.942 0.082 1 311 68 68 GLY N N 110.281 0.023 1 312 69 69 ASP H H 7.952 0.008 1 313 69 69 ASP C C 176.637 0.050 1 314 69 69 ASP CA C 54.963 0.101 1 315 69 69 ASP CB C 41.338 0.053 1 316 69 69 ASP N N 120.313 0.027 1 317 70 70 TYR H H 8.046 0.009 1 318 70 70 TYR C C 176.446 0.050 1 319 70 70 TYR CA C 58.902 0.069 1 320 70 70 TYR CB C 38.032 0.062 1 321 70 70 TYR N N 120.299 0.022 1 322 71 71 ASN H H 8.142 0.008 1 323 71 71 ASN C C 177.703 0.050 1 324 71 71 ASN CA C 56.177 0.080 1 325 71 71 ASN CB C 38.724 0.048 1 326 71 71 ASN N N 117.928 0.027 1 327 72 72 MET H H 8.308 0.004 1 328 72 72 MET C C 177.822 0.050 1 329 72 72 MET CA C 57.861 0.021 1 330 72 72 MET CB C 32.069 0.056 1 331 72 72 MET N N 120.264 0.022 1 332 73 73 ALA H H 7.992 0.007 1 333 73 73 ALA C C 179.161 0.050 1 334 73 73 ALA CA C 55.322 0.048 1 335 73 73 ALA CB C 18.661 0.030 1 336 73 73 ALA N N 123.022 0.018 1 337 74 74 LYS H H 8.128 0.005 1 338 74 74 LYS C C 178.032 0.050 1 339 74 74 LYS CA C 59.936 0.053 1 340 74 74 LYS CB C 32.605 0.045 1 341 74 74 LYS N N 116.393 0.036 1 342 75 75 ALA H H 7.691 0.006 1 343 75 75 ALA C C 179.937 0.050 1 344 75 75 ALA CA C 54.755 0.069 1 345 75 75 ALA CB C 18.328 0.025 1 346 75 75 ALA N N 119.795 0.032 1 347 76 76 LYS H H 7.846 0.007 1 348 76 76 LYS C C 178.6 0.050 1 349 76 76 LYS CA C 58.479 0.053 1 350 76 76 LYS CB C 32.694 0.001 1 351 76 76 LYS N N 117.383 0.020 1 352 77 77 MET H H 7.887 0.003 1 353 77 77 MET C C 177.185 0.050 1 354 77 77 MET CA C 57.29 0.046 1 355 77 77 MET CB C 32.722 0.051 1 356 77 77 MET N N 117.026 0.029 1 357 78 78 LYS H H 7.786 0.007 1 358 78 78 LYS C C 177.011 0.050 1 359 78 78 LYS CA C 57.943 0.053 1 360 78 78 LYS CB C 32.36 0.019 1 361 78 78 LYS N N 117.345 0.032 1 362 79 79 ASN H H 7.895 0.003 1 363 79 79 ASN C C 175.069 0.050 1 364 79 79 ASN CA C 53.798 0.085 1 365 79 79 ASN CB C 39.074 0.015 1 366 79 79 ASN N N 115.809 0.022 1 367 80 80 LYS H H 7.719 0.012 1 368 80 80 LYS C C 174.993 0.050 1 369 80 80 LYS CA C 55.858 0.045 1 370 80 80 LYS CB C 32.906 0.039 1 371 80 80 LYS N N 119.961 0.029 1 372 81 81 GLN H H 8.037 0.003 1 373 81 81 GLN C C 175.086 0.050 1 374 81 81 GLN CA C 54.937 0.049 1 375 81 81 GLN CB C 30.63 0.003 1 376 81 81 GLN N N 119.339 0.018 1 377 82 82 LEU H H 8.296 0.004 1 378 82 82 LEU CA C 53.589 0.056 1 379 82 82 LEU CB C 41.481 0.050 1 380 82 82 LEU N N 123.384 0.021 1 381 83 83 PRO C C 175.706 0.050 1 382 83 83 PRO CA C 63.275 0.029 1 383 83 83 PRO CB C 32.199 0.009 1 384 84 84 SER H H 8.126 0.003 1 385 84 84 SER C C 174.031 0.050 1 386 84 84 SER CA C 58.111 0.040 1 387 84 84 SER CB C 64.266 0.021 1 388 84 84 SER N N 113.395 0.020 1 389 85 85 ALA H H 8.081 0.004 1 390 85 85 ALA C C 177.197 0.050 1 391 85 85 ALA CA C 52.252 0.089 1 392 85 85 ALA CB C 20.263 0.037 1 393 85 85 ALA N N 124.532 0.013 1 394 86 86 GLY H H 8.138 0.004 1 395 86 86 GLY CA C 44.74 0.050 1 396 86 86 GLY N N 106.999 0.014 1 397 87 87 PRO C C 176.541 0.050 1 398 87 87 PRO CA C 63.558 0.015 1 399 87 87 PRO CB C 32.166 0.058 1 400 88 88 ASP H H 8.324 0.002 1 401 88 88 ASP C C 175.914 0.050 1 402 88 88 ASP CA C 54.436 0.071 1 403 88 88 ASP CB C 41.087 0.012 1 404 88 88 ASP N N 118.859 0.023 1 405 89 89 LYS H H 7.947 0.007 1 406 89 89 LYS C C 175.884 0.050 1 407 89 89 LYS CA C 56.404 0.077 1 408 89 89 LYS CB C 33.061 0.036 1 409 89 89 LYS N N 119.888 0.025 1 410 90 90 ASN H H 8.43 0.004 1 411 90 90 ASN C C 175.015 0.050 1 412 90 90 ASN CA C 53.796 0.067 1 413 90 90 ASN CB C 38.962 0.006 1 414 90 90 ASN N N 118.67 0.023 1 415 91 91 LEU H H 8.182 0.004 1 416 91 91 LEU C C 176.876 0.050 1 417 91 91 LEU CA C 56.823 0.066 1 418 91 91 LEU CB C 43.015 0.028 1 419 91 91 LEU N N 120.817 0.019 1 420 92 92 VAL H H 7.713 0.007 1 421 92 92 VAL C C 175.927 0.050 1 422 92 92 VAL CA C 61.974 0.024 1 423 92 92 VAL CB C 32.299 0.049 1 424 92 92 VAL N N 116.219 0.024 1 425 93 93 THR H H 8.071 0.002 1 426 93 93 THR C C 176.114 0.050 1 427 93 93 THR CA C 61.902 0.018 1 428 93 93 THR CB C 70.634 0.032 1 429 93 93 THR N N 114.612 0.024 1 430 94 94 GLY H H 8.44 0.004 1 431 94 94 GLY C C 174.808 0.050 1 432 94 94 GLY CA C 45.852 0.032 1 433 94 94 GLY N N 110.474 0.026 1 434 95 95 ASP H H 8.174 0.003 1 435 95 95 ASP C C 176.619 0.050 1 436 95 95 ASP CA C 55.823 0.072 1 437 95 95 ASP CB C 41.019 0.002 1 438 95 95 ASP N N 119.264 0.021 1 439 96 96 HIS H H 8.326 0.003 1 440 96 96 HIS C C 173.522 0.050 1 441 96 96 HIS CA C 55.629 0.060 1 442 96 96 HIS CB C 29.351 0.007 1 443 96 96 HIS N N 115.268 0.019 1 444 97 97 ILE H H 7.472 0.018 1 445 97 97 ILE CA C 58.55 0.059 1 446 97 97 ILE CB C 38.593 0.050 1 447 97 97 ILE N N 120.126 0.041 1 448 98 98 PRO C C 174.967 0.050 1 449 98 98 PRO CA C 62.807 0.021 1 450 98 98 PRO CB C 32.271 0.001 1 451 99 99 THR H H 8.141 0.003 1 452 99 99 THR CA C 59.233 0.028 1 453 99 99 THR CB C 69.816 0.050 1 454 99 99 THR N N 112.146 0.040 1 455 100 100 PRO C C 177.134 0.050 1 456 100 100 PRO CA C 64.032 0.024 1 457 100 100 PRO CB C 32.105 0.058 1 458 101 101 GLN H H 8.247 0.004 1 459 101 101 GLN C C 175.933 0.050 1 460 101 101 GLN CA C 57.256 0.037 1 461 101 101 GLN CB C 29.442 0.029 1 462 101 101 GLN N N 117.632 0.024 1 463 102 102 ASP H H 8.143 0.002 1 464 102 102 ASP C C 175.925 0.050 1 465 102 102 ASP CA C 54.447 0.056 1 466 102 102 ASP CB C 41.508 0.069 1 467 102 102 ASP N N 118.552 0.013 1 468 103 103 LEU H H 7.898 0.007 1 469 103 103 LEU CA C 54.381 0.017 1 470 103 103 LEU CB C 40.965 0.050 1 471 103 103 LEU N N 121.416 0.034 1 472 104 104 PRO C C 177.228 0.050 1 473 104 104 PRO CA C 64.45 0.050 1 474 104 104 PRO CB C 31.647 0.050 1 475 105 105 GLN H H 8.003 0.003 1 476 105 105 GLN CA C 56.855 0.028 1 477 105 105 GLN CB C 29.24 0.050 1 478 105 105 GLN N N 117.362 0.020 1 479 106 106 ARG C C 176.435 0.050 1 480 106 106 ARG CA C 57.589 0.050 1 481 106 106 ARG CB C 29.248 0.028 1 482 107 107 LYS H H 7.984 0.007 1 483 107 107 LYS C C 177.061 0.050 1 484 107 107 LYS CA C 58.128 0.100 1 485 107 107 LYS CB C 32.538 0.019 1 486 107 107 LYS N N 119.064 0.031 1 487 108 108 SER H H 8.075 0.002 1 488 108 108 SER C C 175.661 0.050 1 489 108 108 SER CA C 59.805 0.041 1 490 108 108 SER CB C 63.611 0.157 1 491 108 108 SER N N 113.888 0.016 1 492 109 109 SER H H 8.232 0.005 1 493 109 109 SER C C 175.655 0.050 1 494 109 109 SER CA C 59.902 0.045 1 495 109 109 SER CB C 63.355 0.050 1 496 109 109 SER N N 117.392 0.013 1 497 110 110 LEU H H 8.077 0.005 1 498 110 110 LEU C C 178.367 0.050 1 499 110 110 LEU CA C 57.748 0.041 1 500 110 110 LEU CB C 42.506 0.025 1 501 110 110 LEU N N 123.446 0.018 1 502 111 111 VAL H H 7.94 0.005 1 503 111 111 VAL C C 177.392 0.050 1 504 111 111 VAL CA C 65.332 0.030 1 505 111 111 VAL CB C 32.233 0.001 1 506 111 111 VAL N N 116.722 0.011 1 507 112 112 THR H H 8.02 0.004 1 508 112 112 THR C C 176.483 0.050 1 509 112 112 THR CA C 64.751 0.012 1 510 112 112 THR CB C 68.916 0.030 1 511 112 112 THR N N 112.27 0.020 1 512 113 113 SER H H 8.036 0.009 1 513 113 113 SER C C 175.884 0.050 1 514 113 113 SER CA C 60.703 0.040 1 515 113 113 SER CB C 63.486 0.007 1 516 113 113 SER N N 116.318 0.017 1 517 114 114 LYS H H 7.928 0.005 1 518 114 114 LYS C C 177.82 0.050 1 519 114 114 LYS CA C 57.214 0.068 1 520 114 114 LYS CB C 32.691 0.043 1 521 114 114 LYS N N 120.836 0.024 1 522 115 115 LEU H H 7.817 0.007 1 523 115 115 LEU C C 177.35 0.050 1 524 115 115 LEU CA C 55.873 0.058 1 525 115 115 LEU CB C 42.154 0.023 1 526 115 115 LEU N N 118.691 0.020 1 527 116 116 ALA H H 7.89 0.003 1 528 116 116 ALA C C 178.602 0.050 1 529 116 116 ALA CA C 53.08 0.082 1 530 116 116 ALA CB C 19.308 0.008 1 531 116 116 ALA N N 121.725 0.045 1 532 117 117 GLY H H 8.091 0.007 1 533 117 117 GLY C C 175.02 0.050 1 534 117 117 GLY CA C 45.809 0.075 1 535 117 117 GLY N N 107.045 0.024 1 536 118 118 GLY H H 8.218 0.004 1 537 118 118 GLY C C 174.129 0.050 1 538 118 118 GLY CA C 45.312 0.087 1 539 118 118 GLY N N 108.301 0.012 1 540 119 119 GLN H H 8.226 0.005 1 541 119 119 GLN C C 175.926 0.050 1 542 119 119 GLN CA C 55.782 0.054 1 543 119 119 GLN CB C 29.588 0.036 1 544 119 119 GLN N N 119.796 0.017 1 545 120 120 VAL H H 8.205 0.003 1 546 120 120 VAL C C 175.356 0.050 1 547 120 120 VAL CA C 62.349 0.016 1 548 120 120 VAL CB C 33.127 0.007 1 549 120 120 VAL N N 121.688 0.019 1 550 121 121 GLU H H 8.056 0.001 1 551 121 121 GLU CA C 58.196 0.042 1 552 121 121 GLU CB C 31.381 0.050 1 553 121 121 GLU N N 129.609 0.100 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 24 '29,51' '25,30,52' '26,31,53' '27,32,54' '28,33,55' stop_ save_