data_15136 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Endosulfine alpha ; _BMRB_accession_number 15136 _BMRB_flat_file_name bmr15136.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" 96 "13C chemical shifts" 304 "15N chemical shifts" 96 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 15135 'ENSA, in SDS' 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 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ENSA, chain 1' $ENSA 'ENSA, chain 2' $ENSA stop_ _System_molecular_weight . _System_physical_state unfolded _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 13.389 _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 15135 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' $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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' 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_ ######################### # 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 283 . 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 internal indirect . . . 0.251449530 water H 1 protons ppm 4.77 internal direct . . . 1.000000000 water N 15 protons ppm 4.77 internal 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_ _Software_label $SPARKY stop_ 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 5 5 GLN C C 176.016 0.05 1 2 5 5 GLN CA C 55.945 0.022 1 3 5 5 GLN CB C 29.398 0.05 1 4 6 6 GLU H H 8.613 0.001 1 5 6 6 GLU C C 176.487 0.05 1 6 6 6 GLU CA C 56.67 0.074 1 7 6 6 GLU CB C 30.241 0.004 1 8 6 6 GLU N N 122.33 0.065 1 9 7 7 GLU H H 8.472 0.001 5 10 7 7 GLU C C 176.282 0.05 5 11 7 7 GLU CA C 56.294 0.075 5 12 7 7 GLU CB C 30.537 0.008 5 13 7 7 GLU N N 121.499 0.023 5 14 8 8 GLU H H 8.484 0.002 5 15 8 8 GLU C C 175.952 0.05 5 16 8 8 GLU CA C 56.49 0.049 5 17 8 8 GLU CB C 30.564 0.012 5 18 8 8 GLU N N 122.076 0.051 5 19 9 9 ASN H H 8.654 0.003 1 20 9 9 ASN CA C 51.3 0.043 1 21 9 9 ASN CB C 38.893 0.05 1 22 9 9 ASN N N 120.648 0.018 1 23 10 10 PRO C C 176.621 0.05 1 24 10 10 PRO CA C 63.116 0.086 1 25 10 10 PRO CB C 32.132 0.045 1 26 11 11 ALA H H 8.433 0.002 1 27 11 11 ALA C C 177.797 0.05 1 28 11 11 ALA CA C 52.421 0.016 1 29 11 11 ALA CB C 19.204 0.005 1 30 11 11 ALA N N 124.262 0.029 1 31 12 12 GLU H H 8.379 0.002 1 32 12 12 GLU C C 176.482 0.05 1 33 12 12 GLU CA C 56.358 0.031 1 34 12 12 GLU CB C 30.556 0.011 1 35 12 12 GLU N N 120.417 0.019 1 36 13 13 GLU H H 8.569 0.002 1 37 13 13 GLU C C 176.791 0.05 1 38 13 13 GLU CA C 56.335 0.051 1 39 13 13 GLU CB C 30.376 0.044 1 40 13 13 GLU N N 122.795 0.023 1 41 14 14 THR H H 8.484 0.003 1 42 14 14 THR C C 175.404 0.05 1 43 14 14 THR CA C 61.89 0.082 1 44 14 14 THR CB C 69.999 0.061 1 45 14 14 THR N N 115.362 0.022 1 46 15 15 GLY H H 8.597 0.002 1 47 15 15 GLY C C 174.179 0.05 1 48 15 15 GLY CA C 45.282 0.091 1 49 15 15 GLY N N 111.411 0.026 1 50 16 16 GLU H H 8.343 0.002 1 51 16 16 GLU C C 176.563 0.05 1 52 16 16 GLU CA C 56.404 0.027 1 53 16 16 GLU CB C 30.526 0.049 1 54 16 16 GLU N N 120.71 0.02 1 55 17 17 GLU H H 8.673 0.002 1 56 17 17 GLU C C 176.521 0.05 1 57 17 17 GLU CA C 56.634 0.036 1 58 17 17 GLU CB C 30.063 0.059 1 59 17 17 GLU N N 122.671 0.052 1 60 18 18 LYS H H 8.503 0.002 1 61 18 18 LYS C C 176.56 0.05 1 62 18 18 LYS CA C 56.224 0.08 1 63 18 18 LYS CB C 32.983 0.014 1 64 18 18 LYS N N 123.423 0.026 1 65 19 19 GLN H H 8.57 0.002 1 66 19 19 GLN C C 175.812 0.05 1 67 19 19 GLN CA C 55.783 0.099 1 68 19 19 GLN CB C 29.605 0.085 1 69 19 19 GLN N N 122.082 0.039 1 70 20 20 ASP H H 8.602 0.004 5 71 20 20 ASP C C 176.599 0.05 5 72 20 20 ASP CA C 54.417 0.059 5 73 20 20 ASP CB C 41.173 0.032 5 74 20 20 ASP N N 122.287 0.038 5 75 21 21 THR H H 8.233 0.002 1 76 21 21 THR C C 174.785 0.05 1 77 21 21 THR CA C 62.006 0.083 1 78 21 21 THR CB C 69.577 0.05 1 79 21 21 THR N N 114.664 0.03 1 80 22 22 GLN H H 8.474 0.004 1 81 22 22 GLN CA C 56.169 0.003 1 82 22 22 GLN CB C 29.444 0.05 1 83 22 22 GLN N N 122.375 0.029 1 84 24 24 LYS C C 176.994 0.05 1 85 24 24 LYS CA C 56.948 0.076 1 86 24 24 LYS CB C 32.808 0.024 1 87 25 25 GLU H H 8.161 0.003 1 88 25 25 GLU C C 176.948 0.05 1 89 25 25 GLU CA C 56.702 0.198 1 90 25 25 GLU CB C 30.563 0.049 1 91 25 25 GLU N N 120.98 0.059 1 92 26 26 GLY H H 8.552 0.007 1 93 26 26 GLY C C 173.725 0.05 1 94 26 26 GLY CA C 45.264 0.077 1 95 26 26 GLY N N 110.414 0.022 1 96 27 27 ILE H H 7.994 0.001 1 97 27 27 ILE C C 176.207 0.05 1 98 27 27 ILE CA C 60.705 0.079 1 99 27 27 ILE CB C 38.617 0.002 1 100 27 27 ILE N N 120.124 0.026 1 101 28 28 LEU H H 8.504 0.002 1 102 28 28 LEU CA C 53.046 0.003 1 103 28 28 LEU CB C 41.608 0.05 1 104 28 28 LEU N N 128.467 0.03 1 105 29 29 PRO C C 177.215 0.05 1 106 29 29 PRO CA C 63.329 0.087 1 107 29 29 PRO CB C 32.038 0.011 1 108 30 30 GLU H H 8.716 0.003 1 109 30 30 GLU C C 177.001 0.05 1 110 30 30 GLU CA C 57.142 0.059 1 111 30 30 GLU CB C 30.065 0.038 1 112 30 30 GLU N N 120.701 0.021 1 113 31 31 ARG H H 8.397 0.002 1 114 31 31 ARG C C 176.774 0.05 1 115 31 31 ARG CA C 56.316 0.031 1 116 31 31 ARG CB C 30.699 0.054 1 117 31 31 ARG N N 121.976 0.034 1 118 32 32 ALA H H 8.433 0.005 1 119 32 32 ALA C C 178.797 0.05 1 120 32 32 ALA CA C 53.578 0.044 1 121 32 32 ALA CB C 18.931 0.033 1 122 32 32 ALA N N 125.471 0.044 1 123 33 33 GLU H H 8.612 0.002 1 124 33 33 GLU C C 177.62 0.05 1 125 33 33 GLU CA C 57.614 0.042 1 126 33 33 GLU CB C 29.765 0.031 1 127 33 33 GLU N N 119.464 0.035 1 128 34 34 GLU H H 8.272 0.002 1 129 34 34 GLU C C 177.409 0.05 1 130 34 34 GLU CA C 57.79 0.052 1 131 34 34 GLU CB C 29.91 0.046 1 132 34 34 GLU N N 121.205 0.079 1 133 35 35 ALA H H 8.184 0.005 1 134 35 35 ALA C C 179.049 0.05 1 135 35 35 ALA CA C 53.749 0.045 1 136 35 35 ALA CB C 18.641 0.003 1 137 35 35 ALA N N 123.3 0.089 1 138 36 36 LYS H H 8.039 0.002 1 139 36 36 LYS C C 177.636 0.05 1 140 36 36 LYS CA C 57.458 0.052 1 141 36 36 LYS CB C 32.724 0.015 1 142 36 36 LYS N N 119.102 0.036 1 143 37 37 LEU H H 7.974 0.002 1 144 37 37 LEU C C 177.963 0.05 1 145 37 37 LEU CA C 56.012 0.11 1 146 37 37 LEU CB C 42.081 0.014 1 147 37 37 LEU N N 121.249 0.047 1 148 38 38 LYS H H 8.083 0.002 1 149 38 38 LYS C C 176.723 0.05 1 150 38 38 LYS CA C 56.862 0.06 1 151 38 38 LYS CB C 32.795 0.022 1 152 38 38 LYS N N 120.646 0.02 1 153 39 39 ALA H H 7.975 0.002 1 154 39 39 ALA C C 177.577 0.05 1 155 39 39 ALA CA C 52.707 0.042 1 156 39 39 ALA CB C 19.068 0.03 1 157 39 39 ALA N N 123.292 0.053 1 158 40 40 LYS H H 8.028 0.002 1 159 40 40 LYS C C 175.957 0.05 1 160 40 40 LYS CA C 56.562 0.108 1 161 40 40 LYS CB C 33.176 0.107 1 162 40 40 LYS N N 119.738 0.054 1 163 41 41 TYR H H 8.089 0.002 1 164 41 41 TYR CA C 55.354 0.036 1 165 41 41 TYR CB C 38.257 0.05 1 166 41 41 TYR N N 120.377 0.047 1 167 42 42 PRO C C 176.943 0.05 1 168 42 42 PRO CA C 63.082 0.085 1 169 42 42 PRO CB C 32.037 0.063 1 170 43 43 SER H H 8.451 0.003 1 171 43 43 SER C C 174.881 0.05 1 172 43 43 SER CA C 58.242 0.078 1 173 43 43 SER CB C 63.768 0.057 1 174 43 43 SER N N 116.149 0.031 1 175 44 44 LEU H H 8.397 0.003 1 176 44 44 LEU C C 177.983 0.05 1 177 44 44 LEU CA C 55.516 0.069 1 178 44 44 LEU CB C 42.231 0.02 1 179 44 44 LEU N N 124.261 0.026 1 180 45 45 GLY H H 8.512 0.004 1 181 45 45 GLY C C 173.979 0.05 1 182 45 45 GLY CA C 45.262 0.068 1 183 45 45 GLY N N 109.515 0.049 1 184 46 46 GLN H H 8.21 0.002 1 185 46 46 GLN C C 175.838 0.05 1 186 46 46 GLN CA C 55.502 0.066 1 187 46 46 GLN CB C 29.745 0.022 1 188 46 46 GLN N N 119.659 0.042 1 189 47 47 LYS H H 8.51 0.001 1 190 47 47 LYS CA C 54.311 0.027 1 191 47 47 LYS CB C 32.465 0.05 1 192 47 47 LYS N N 124.327 0.02 1 193 48 48 PRO C C 177.493 0.05 1 194 48 48 PRO CA C 63.361 0.05 1 195 48 48 PRO CB C 32.009 0.05 1 196 49 49 GLY H H 8.606 0.002 1 197 49 49 GLY C C 174.79 0.05 1 198 49 49 GLY CA C 45.237 0.073 1 199 49 49 GLY N N 110.142 0.051 1 200 50 50 GLY H H 8.392 0.004 1 201 50 50 GLY CA C 45.224 0.095 1 202 50 50 GLY N N 108.819 0.015 1 203 51 51 SER CA C 58.799 0.05 1 204 51 51 SER CB C 63.521 0.05 1 205 52 52 ASP H H 8.486 0.003 1 206 52 52 ASP C C 176.592 0.05 1 207 52 52 ASP CA C 55.05 0.032 1 208 52 52 ASP CB C 40.849 0.029 1 209 52 52 ASP N N 122.42 0.029 1 210 53 53 PHE H H 8.113 0.001 1 211 53 53 PHE C C 176.369 0.05 1 212 53 53 PHE CA C 58.973 0.054 1 213 53 53 PHE CB C 39.152 0.011 1 214 53 53 PHE N N 120.018 0.034 1 215 54 54 LEU H H 8.023 0.002 1 216 54 54 LEU C C 177.802 0.05 1 217 54 54 LEU CA C 56.016 0.074 1 218 54 54 LEU CB C 41.986 0.021 1 219 54 54 LEU N N 121.722 0.04 1 220 55 55 MET H H 8.128 0.002 1 221 55 55 MET CA C 56.102 0.015 1 222 55 55 MET CB C 32.511 0.05 1 223 55 55 MET N N 119.608 0.047 1 224 56 56 LYS C C 176.602 0.05 1 225 56 56 LYS CA C 56.333 0.004 1 226 56 56 LYS CB C 33.14 0.004 1 227 57 57 ARG H H 8.497 0.003 1 228 57 57 ARG C C 176.661 0.05 1 229 57 57 ARG CA C 56.656 0.092 1 230 57 57 ARG CB C 30.5 0.142 1 231 57 57 ARG N N 121.78 0.016 1 232 58 58 LEU H H 8.202 0.002 1 233 58 58 LEU C C 177.624 0.05 1 234 58 58 LEU CA C 55.401 0.043 1 235 58 58 LEU CB C 42.242 0.066 1 236 58 58 LEU N N 122.429 0.028 1 237 59 59 GLN H H 8.295 0.002 1 238 59 59 GLN C C 176.211 0.05 1 239 59 59 GLN CA C 56.031 0.161 1 240 59 59 GLN CB C 29.496 0.064 1 241 59 59 GLN N N 120.856 0.028 1 242 60 60 LYS H H 8.529 0.001 1 243 60 60 LYS C C 176.969 0.05 1 244 60 60 LYS CA C 56.817 0.047 1 245 60 60 LYS CB C 30.212 0.118 1 246 60 60 LYS N N 122.427 0.013 1 247 61 61 GLY H H 8.496 0.024 1 248 61 61 GLY C C 174.116 0.05 1 249 61 61 GLY CA C 45.248 0.07 1 250 61 61 GLY N N 110.122 0.172 1 251 62 62 GLN H H 8.19 0.002 1 252 62 62 GLN C C 175.925 0.05 1 253 62 62 GLN CA C 55.826 0.037 1 254 62 62 GLN CB C 29.605 0.056 1 255 62 62 GLN N N 120.017 0.074 1 256 63 63 LYS H H 8.581 0.003 1 257 63 63 LYS C C 176.061 0.05 1 258 63 63 LYS CA C 56.479 0.067 1 259 63 63 LYS CB C 33.088 0.011 1 260 63 63 LYS N N 123.649 0.013 1 261 64 64 TYR H H 8.176 0.002 1 262 64 64 TYR C C 175.301 0.05 1 263 64 64 TYR CA C 57.854 0.032 1 264 64 64 TYR CB C 39.074 0.055 1 265 64 64 TYR N N 120.667 0.031 1 266 65 65 PHE H H 8.147 0.003 1 267 65 65 PHE C C 174.858 0.05 1 268 65 65 PHE CA C 57.686 0.045 1 269 65 65 PHE CB C 39.936 0.079 1 270 65 65 PHE N N 121.932 0.031 1 271 66 66 ASP H H 8.333 0.001 1 272 66 66 ASP C C 176.111 0.05 1 273 66 66 ASP CA C 53.886 0.044 1 274 66 66 ASP CB C 41.617 0.028 1 275 66 66 ASP N N 122.698 0.04 1 276 67 67 SER H H 8.363 0.003 1 277 67 67 SER C C 175.361 0.05 1 278 67 67 SER CA C 58.977 0.048 1 279 67 67 SER CB C 63.718 0.01 1 280 67 67 SER N N 117.374 0.047 1 281 68 68 GLY H H 8.552 0.002 1 282 68 68 GLY C C 174.218 0.05 1 283 68 68 GLY CA C 45.778 0.024 1 284 68 68 GLY N N 110.801 0.049 1 285 69 69 ASP H H 8.153 0.003 1 286 69 69 ASP C C 176.682 0.05 1 287 69 69 ASP CA C 54.662 0.042 1 288 69 69 ASP CB C 41.065 0.027 1 289 69 69 ASP N N 120.579 0.047 1 290 70 70 TYR H H 8.182 0.002 1 291 70 70 TYR C C 176.144 0.05 1 292 70 70 TYR CA C 58.97 0.075 1 293 70 70 TYR CB C 38.378 0.006 1 294 70 70 TYR N N 121.379 0.071 1 295 71 71 ASN H H 8.308 0.002 1 296 71 71 ASN C C 176.106 0.05 1 297 71 71 ASN CA C 54.035 0.071 1 298 71 71 ASN CB C 38.546 0.041 1 299 71 71 ASN N N 119.509 0.046 1 300 72 72 MET H H 8.247 0.001 1 301 72 72 MET C C 176.796 0.05 1 302 72 72 MET CA C 56.523 0.039 1 303 72 72 MET CB C 32.428 0.085 1 304 72 72 MET N N 120.879 0.045 1 305 73 73 ALA H H 8.167 0.002 1 306 73 73 ALA C C 178.859 0.05 1 307 73 73 ALA CA C 53.549 0.057 1 308 73 73 ALA CB C 18.696 0.024 1 309 73 73 ALA N N 123.643 0.071 1 310 74 74 LYS H H 8.119 0.002 1 311 74 74 LYS C C 177.358 0.05 1 312 74 74 LYS CA C 57.113 0.047 1 313 74 74 LYS CB C 32.644 0.022 1 314 74 74 LYS N N 119.393 0.05 1 315 75 75 ALA H H 8.076 0.002 1 316 75 75 ALA C C 178.387 0.05 1 317 75 75 ALA CA C 53.334 0.068 1 318 75 75 ALA CB C 18.846 0.083 1 319 75 75 ALA N N 123.551 0.039 1 320 76 76 LYS H H 8.13 0.003 1 321 76 76 LYS CA C 56.469 0.328 1 322 76 76 LYS CB C 32.671 0.05 1 323 76 76 LYS N N 119.291 0.04 1 324 80 80 LYS C C 176.266 0.05 1 325 80 80 LYS CA C 56.384 0.032 1 326 80 80 LYS CB C 32.888 0.008 1 327 81 81 GLN H H 8.412 0.002 1 328 81 81 GLN C C 175.69 0.05 1 329 81 81 GLN CA C 55.504 0.051 1 330 81 81 GLN CB C 29.527 0.019 1 331 81 81 GLN N N 121.51 0.06 1 332 82 82 LEU H H 8.426 0.008 1 333 82 82 LEU CA C 53.094 0.031 1 334 82 82 LEU CB C 41.536 0.05 1 335 82 82 LEU N N 125.452 0.032 1 336 83 83 PRO CA C 63.191 0.017 1 337 83 83 PRO CB C 32.056 0.019 1 338 84 84 SER H H 8.463 0.006 1 339 84 84 SER C C 174.306 0.05 1 340 84 84 SER CA C 58.222 0.054 1 341 84 84 SER CB C 63.758 0.037 1 342 84 84 SER N N 115.97 0.058 1 343 85 85 ALA H H 8.468 0.003 1 344 85 85 ALA C C 177.718 0.05 1 345 85 85 ALA CA C 52.434 0.019 1 346 85 85 ALA CB C 19.679 0.008 1 347 85 85 ALA N N 126.338 0.031 1 348 86 86 GLY H H 8.281 0.001 1 349 86 86 GLY CA C 44.486 0.031 1 350 86 86 GLY N N 108.402 0.034 1 351 87 87 PRO C C 176.812 0.05 1 352 87 87 PRO CA C 63.098 0.065 1 353 87 87 PRO CB C 32.197 0.005 1 354 88 88 ASP H H 8.507 0.002 1 355 88 88 ASP C C 176.68 0.05 1 356 88 88 ASP CA C 54.341 0.015 1 357 88 88 ASP CB C 41.085 0.017 1 358 88 88 ASP N N 120.527 0.031 1 359 89 89 LYS H H 8.385 0.004 1 360 89 89 LYS C C 176.416 0.05 1 361 89 89 LYS CA C 56.572 0.047 1 362 89 89 LYS CB C 32.678 0.035 1 363 89 89 LYS N N 122.515 0.03 1 364 90 90 ASN H H 8.561 0.002 1 365 90 90 ASN C C 175.123 0.05 1 366 90 90 ASN CA C 53.481 0.038 1 367 90 90 ASN CB C 38.757 0.047 1 368 90 90 ASN N N 118.972 0.025 1 369 91 91 LEU H H 8.121 0.001 1 370 91 91 LEU C C 177.265 0.05 1 371 91 91 LEU CA C 55.273 0.043 1 372 91 91 LEU CB C 42.301 0.013 1 373 91 91 LEU N N 122.311 0.025 1 374 92 92 VAL H H 8.25 0.003 1 375 92 92 VAL C C 176.427 0.05 1 376 92 92 VAL CA C 62.33 0.076 1 377 92 92 VAL CB C 32.64 0.017 1 378 92 92 VAL N N 121.733 0.037 1 379 93 93 THR H H 8.288 0.002 1 380 93 93 THR C C 175.011 0.05 1 381 93 93 THR CA C 61.706 0.089 1 382 93 93 THR CB C 69.947 0.052 1 383 93 93 THR N N 117.546 0.027 1 384 94 94 GLY H H 8.418 0.003 1 385 94 94 GLY C C 173.811 0.05 1 386 94 94 GLY CA C 45.191 0.051 1 387 94 94 GLY N N 110.9 0.037 1 388 95 95 ASP H H 8.308 0.001 1 389 95 95 ASP C C 175.849 0.05 1 390 95 95 ASP CA C 54.347 0.035 1 391 95 95 ASP CB C 41.147 0.011 1 392 95 95 ASP N N 120.261 0.051 1 393 96 96 HIS H H 8.349 0.002 1 394 96 96 HIS C C 174.892 0.05 1 395 96 96 HIS CA C 56.251 0.021 1 396 96 96 HIS CB C 30.781 0.031 1 397 96 96 HIS N N 119.689 0.027 1 398 97 97 ILE H H 8.135 0.002 1 399 97 97 ILE CA C 58.267 0.02 1 400 97 97 ILE CB C 38.509 0.05 1 401 97 97 ILE N N 125.639 0.045 1 402 98 98 PRO C C 176.68 0.05 1 403 98 98 PRO CA C 62.906 0.087 1 404 98 98 PRO CB C 32.247 0.05 1 405 99 99 THR H H 8.497 0.002 1 406 99 99 THR CA C 59.924 0.064 1 407 99 99 THR CB C 69.716 0.05 1 408 99 99 THR N N 117.513 0.025 1 409 100 100 PRO C C 177.04 0.05 1 410 100 100 PRO CA C 63.452 0.06 1 411 100 100 PRO CB C 32.074 0.046 1 412 101 101 GLN H H 8.487 0.002 1 413 101 101 GLN C C 175.647 0.05 1 414 101 101 GLN CA C 55.904 0.046 1 415 101 101 GLN CB C 29.626 0.026 1 416 101 101 GLN N N 119.958 0.034 1 417 102 102 ASP H H 8.344 0.001 5 418 102 102 ASP C C 175.766 0.05 5 419 102 102 ASP CA C 54.218 0.025 5 420 102 102 ASP CB C 41.144 0.008 5 421 102 102 ASP N N 121.355 0.034 5 422 103 103 LEU H H 8.177 0.002 1 423 103 103 LEU CA C 53.355 0.003 1 424 103 103 LEU CB C 41.587 0.05 1 425 103 103 LEU N N 123.516 0.049 1 426 104 104 PRO C C 177.035 0.05 1 427 104 104 PRO CA C 63.212 0.081 1 428 104 104 PRO CB C 32.038 0.002 1 429 105 105 GLN H H 8.55 0.003 1 430 105 105 GLN C C 176.148 0.05 1 431 105 105 GLN CA C 55.85 0.082 1 432 105 105 GLN CB C 29.543 0.061 1 433 105 105 GLN N N 120.462 0.022 1 434 106 106 ARG H H 8.468 0.004 1 435 106 106 ARG CA C 56.177 0.103 1 436 106 106 ARG CB C 30.741 0.05 1 437 106 106 ARG N N 122.931 0.031 1 438 107 107 LYS H H 8.586 0.006 1 439 107 107 LYS N N 123.644 0.054 1 440 109 109 SER C C 174.407 0.05 1 441 109 109 SER CA C 58.428 0.059 1 442 109 109 SER CB C 63.66 0.017 1 443 110 110 LEU H H 8.286 0.002 1 444 110 110 LEU C C 177.426 0.05 1 445 110 110 LEU CA C 55.415 0.041 1 446 110 110 LEU CB C 42.291 0.032 1 447 110 110 LEU N N 124.014 0.028 1 448 111 111 VAL H H 8.217 0.003 1 449 111 111 VAL C C 176.473 0.05 1 450 111 111 VAL CA C 62.434 0.06 1 451 111 111 VAL CB C 32.664 0.009 1 452 111 111 VAL N N 121.731 0.043 1 453 112 112 THR H H 8.297 0.003 1 454 112 112 THR C C 174.571 0.05 1 455 112 112 THR CA C 61.768 0.087 1 456 112 112 THR CB C 69.739 0.061 1 457 112 112 THR N N 118.238 0.039 1 458 113 113 SER H H 8.374 0.004 1 459 113 113 SER CA C 58.35 0.013 1 460 113 113 SER CB C 63.783 0.05 1 461 113 113 SER N N 118.467 0.046 1 462 114 114 LYS C C 176.635 0.05 1 463 114 114 LYS CA C 56.504 0.043 1 464 114 114 LYS CB C 32.852 0.05 1 465 115 115 LEU H H 8.269 0.001 1 466 115 115 LEU C C 177.291 0.05 1 467 115 115 LEU CA C 55.066 0.039 1 468 115 115 LEU CB C 42.287 0.014 1 469 115 115 LEU N N 123.123 0.025 1 470 116 116 ALA H H 8.377 0.002 1 471 116 116 ALA C C 178.248 0.05 1 472 116 116 ALA CA C 52.669 0.021 1 473 116 116 ALA CB C 19.175 0.006 1 474 116 116 ALA N N 125.135 0.026 1 475 117 117 GLY H H 8.448 0.003 1 476 117 117 GLY C C 174.828 0.05 1 477 117 117 GLY CA C 45.323 0.143 1 478 117 117 GLY N N 108.385 0.037 1 479 118 118 GLY H H 8.332 0.002 1 480 118 118 GLY C C 173.841 0.05 1 481 118 118 GLY CA C 45.173 0.038 1 482 118 118 GLY N N 108.71 0.019 1 483 119 119 GLN H H 8.31 0.003 1 484 119 119 GLN C C 175.813 0.05 1 485 119 119 GLN CA C 55.669 0.031 1 486 119 119 GLN CB C 29.603 0.006 1 487 119 119 GLN N N 120.065 0.033 1 488 120 120 VAL H H 8.347 0.002 1 489 120 120 VAL C C 175.343 0.05 1 490 120 120 VAL CA C 62.268 0.085 1 491 120 120 VAL CB C 32.956 0.022 1 492 120 120 VAL N N 121.921 0.023 1 493 121 121 GLU H H 8.142 0.002 1 494 121 121 GLU CA C 58.014 0.038 1 495 121 121 GLU CB C 31.242 0.05 1 496 121 121 GLU N N 129.697 0.016 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 9 14 '10,15' '11,16' '12,17' '13,18' '70,417' '71,418' '72,419' '73,420' '74,421' stop_ save_