data_18026 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Chemical Shift Assignments for Unmyristoylated GCAP1 bound to Ca2+ ions ; _BMRB_accession_number 18026 _BMRB_flat_file_name bmr18026.str _Entry_type original _Submission_date 2011-10-28 _Accession_date 2011-10-28 _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 Lim Sunghyuk . . 2 Ames James B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 131 "13C chemical shifts" 324 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-25 update BMRB 'update entry citation' 2012-03-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone (1)H, (13)C, and (15)N resonance assignments of guanylyl cyclase activating protein-1, GCAP1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22392341 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lim Sunghyuk . . 2 Peshenko Igor V. . 3 Dizhoor Alexander M. . 4 Ames James B. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 39 _Page_last 42 _Year 2013 _Details . loop_ _Keyword 'calcium-binding protein' 'guanylyl cyclase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'guanylyl cyclase activating protein-1, GCAP1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GCAP1 $GCAP1 'Calcium ions 1' $CA 'Calcium ions 2' $CA 'Calcium ions 3' $CA 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_GCAP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GCAP1 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'guanylyl cyclase regulation' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 205 _Mol_residue_sequence ; MGNIMDGKSVEELSSTECHQ WYKKFMTECPSGQLTLYEFR QFFGLKNLSPWASQYVEQMF ETFDFNKDGYIDFMEYVAAL SLVLKGKVEQKLRWYFKLYD VDGNGCIDRDELLTIIRAIR AINPCSDSTMTAEEFTDTVF SKIDVNGDGELSLEEFMEGV QKDQMLLDTLTRSLDLTRIV RRLQNGEQDEEGASGRETEA AEADG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 ASN 4 4 ILE 5 5 MET 6 6 ASP 7 7 GLY 8 8 LYS 9 9 SER 10 10 VAL 11 11 GLU 12 12 GLU 13 13 LEU 14 14 SER 15 15 SER 16 16 THR 17 17 GLU 18 18 CYS 19 19 HIS 20 20 GLN 21 21 TRP 22 22 TYR 23 23 LYS 24 24 LYS 25 25 PHE 26 26 MET 27 27 THR 28 28 GLU 29 29 CYS 30 30 PRO 31 31 SER 32 32 GLY 33 33 GLN 34 34 LEU 35 35 THR 36 36 LEU 37 37 TYR 38 38 GLU 39 39 PHE 40 40 ARG 41 41 GLN 42 42 PHE 43 43 PHE 44 44 GLY 45 45 LEU 46 46 LYS 47 47 ASN 48 48 LEU 49 49 SER 50 50 PRO 51 51 TRP 52 52 ALA 53 53 SER 54 54 GLN 55 55 TYR 56 56 VAL 57 57 GLU 58 58 GLN 59 59 MET 60 60 PHE 61 61 GLU 62 62 THR 63 63 PHE 64 64 ASP 65 65 PHE 66 66 ASN 67 67 LYS 68 68 ASP 69 69 GLY 70 70 TYR 71 71 ILE 72 72 ASP 73 73 PHE 74 74 MET 75 75 GLU 76 76 TYR 77 77 VAL 78 78 ALA 79 79 ALA 80 80 LEU 81 81 SER 82 82 LEU 83 83 VAL 84 84 LEU 85 85 LYS 86 86 GLY 87 87 LYS 88 88 VAL 89 89 GLU 90 90 GLN 91 91 LYS 92 92 LEU 93 93 ARG 94 94 TRP 95 95 TYR 96 96 PHE 97 97 LYS 98 98 LEU 99 99 TYR 100 100 ASP 101 101 VAL 102 102 ASP 103 103 GLY 104 104 ASN 105 105 GLY 106 106 CYS 107 107 ILE 108 108 ASP 109 109 ARG 110 110 ASP 111 111 GLU 112 112 LEU 113 113 LEU 114 114 THR 115 115 ILE 116 116 ILE 117 117 ARG 118 118 ALA 119 119 ILE 120 120 ARG 121 121 ALA 122 122 ILE 123 123 ASN 124 124 PRO 125 125 CYS 126 126 SER 127 127 ASP 128 128 SER 129 129 THR 130 130 MET 131 131 THR 132 132 ALA 133 133 GLU 134 134 GLU 135 135 PHE 136 136 THR 137 137 ASP 138 138 THR 139 139 VAL 140 140 PHE 141 141 SER 142 142 LYS 143 143 ILE 144 144 ASP 145 145 VAL 146 146 ASN 147 147 GLY 148 148 ASP 149 149 GLY 150 150 GLU 151 151 LEU 152 152 SER 153 153 LEU 154 154 GLU 155 155 GLU 156 156 PHE 157 157 MET 158 158 GLU 159 159 GLY 160 160 VAL 161 161 GLN 162 162 LYS 163 163 ASP 164 164 GLN 165 165 MET 166 166 LEU 167 167 LEU 168 168 ASP 169 169 THR 170 170 LEU 171 171 THR 172 172 ARG 173 173 SER 174 174 LEU 175 175 ASP 176 176 LEU 177 177 THR 178 178 ARG 179 179 ILE 180 180 VAL 181 181 ARG 182 182 ARG 183 183 LEU 184 184 GLN 185 185 ASN 186 186 GLY 187 187 GLU 188 188 GLN 189 189 ASP 190 190 GLU 191 191 GLU 192 192 GLY 193 193 ALA 194 194 SER 195 195 GLY 196 196 ARG 197 197 GLU 198 198 THR 199 199 GLU 200 200 ALA 201 201 ALA 202 202 GLU 203 203 ALA 204 204 ASP 205 205 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 EMBL CAA64642 "guanylyl cyclase-activating protein [Bos taurus]" 100.00 205 100.00 100.00 2.87e-148 GB AAB31698 "photoreceptor guanylyl cyclase-activating protein [Bos taurus]" 100.00 205 99.51 99.51 3.92e-147 REF NP_776971 "guanylyl cyclase-activating protein 1 [Bos taurus]" 100.00 205 100.00 100.00 2.87e-148 REF XP_003482237 "PREDICTED: guanylyl cyclase-activating protein 1 [Sus scrofa]" 57.56 192 98.31 99.15 1.39e-79 REF XP_004408126 "PREDICTED: guanylyl cyclase-activating protein 1 [Odobenus rosmarus divergens]" 90.24 204 97.30 99.46 9.69e-130 REF XP_005969718 "PREDICTED: guanylyl cyclase-activating protein 1 [Pantholops hodgsonii]" 100.00 205 99.02 99.51 4.33e-147 REF XP_006069254 "PREDICTED: guanylyl cyclase-activating protein 1 isoform X1 [Bubalus bubalis]" 100.00 205 99.51 99.51 2.62e-147 SP P46065 "RecName: Full=Guanylyl cyclase-activating protein 1; Short=GCAP 1; AltName: Full=Guanylate cyclase activator 1A" 100.00 205 100.00 100.00 2.87e-148 TPG DAA16514 "TPA: guanylyl cyclase-activating protein 1 [Bos taurus]" 100.00 205 100.00 100.00 2.87e-148 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Oct 31 13:16:58 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GCAP1 Cattle 9913 Eukaryota Metazoa Bos taurus 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 $GCAP1 'recombinant technology' . Escherichia coli . pET11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'The sample also includes 5mM CaCl2, 5mM MgCl2, and 50mM octyl b-D-glucopyranoside' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TRIS 5 mM '[U-100% 2H]' DTT 5 mM '[U-100% 2H]' H2O 93 % 'natural abundance' D2O 7 % '[U-100% 2H]' $GCAP1 0.7 mM '[U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'The sample also includes 5mM CaCl2, 5mM MgCl2, and 50mM octyl b-D-glucopyranoside' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TRIS 5 mM '[U-100% 2H]' DTT 5 mM '[U-100% 2H]' H2O 93 % 'natural abundance' D2O 7 % '[U-100% 2H]' $GCAP1 0.7 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'The sample also includes 5mM CaCl2, 5mM MgCl2, and 50mM octyl b-D-glucopyranoside' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TRIS 5 mM '[U-100% 2H]' DTT 5 mM '[U-100% 2H]' H2O 93 % 'natural abundance' D2O 7 % '[U-100% 2H]' $GCAP1 0.7 mM '[U-13C; U-15N; U-2H]' 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_3 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_3 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' 30 . mM pH 7.4 . pH pressure 1 . atm temperature 317 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GCAP1 _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 10 10 VAL C C 176.590 0.000 1 2 10 10 VAL CA C 62.355 0.116 1 3 10 10 VAL CB C 31.166 0.090 1 4 10 10 VAL H H 8.087 0.003 1 5 10 10 VAL N N 120.803 0.037 1 6 11 11 GLU CA C 56.801 0.005 1 7 11 11 GLU CB C 28.846 0.073 1 8 11 11 GLU H H 8.356 0.004 1 9 11 11 GLU N N 122.783 0.035 1 10 12 12 GLU C C 176.985 0.000 1 11 12 12 GLU CA C 56.466 0.071 1 12 12 12 GLU CB C 29.189 0.064 1 13 12 12 GLU H H 8.135 0.002 1 14 12 12 GLU N N 120.448 0.070 1 15 13 13 LEU C C 177.301 0.000 1 16 13 13 LEU CA C 54.960 0.020 1 17 13 13 LEU CB C 41.099 0.015 1 18 13 13 LEU H H 8.021 0.012 1 19 13 13 LEU N N 121.599 0.046 1 20 14 14 SER CA C 57.944 0.000 1 21 14 14 SER CB C 63.432 0.116 1 22 14 14 SER H H 8.194 0.016 1 23 14 14 SER N N 115.704 0.047 1 24 22 22 TYR C C 175.720 0.000 1 25 22 22 TYR CA C 60.841 0.000 1 26 22 22 TYR H H 8.596 0.004 1 27 22 22 TYR N N 117.618 0.015 1 28 23 23 LYS C C 179.210 0.000 1 29 23 23 LYS CA C 57.514 0.000 1 30 23 23 LYS CB C 31.140 0.120 1 31 23 23 LYS H H 7.283 0.006 1 32 23 23 LYS N N 114.193 0.065 1 33 24 24 LYS CA C 58.570 0.032 1 34 24 24 LYS CB C 31.529 0.022 1 35 24 24 LYS H H 7.930 0.007 1 36 24 24 LYS N N 119.945 0.014 1 37 25 25 PHE C C 176.435 0.000 1 38 25 25 PHE CA C 60.969 0.006 1 39 25 25 PHE CB C 39.048 0.048 1 40 25 25 PHE H H 7.842 0.010 1 41 25 25 PHE N N 119.552 0.103 1 42 26 26 MET C C 178.181 0.000 1 43 26 26 MET CA C 55.561 0.000 1 44 26 26 MET CB C 30.187 0.153 1 45 26 26 MET H H 7.953 0.002 1 46 26 26 MET N N 113.706 0.010 1 47 27 27 THR CA C 64.135 0.144 1 48 27 27 THR CB C 68.517 0.006 1 49 27 27 THR H H 7.724 0.016 1 50 27 27 THR N N 112.093 0.144 1 51 31 31 SER C C 175.923 0.000 1 52 31 31 SER CA C 58.537 0.000 1 53 31 31 SER CB C 63.034 0.000 1 54 31 31 SER H H 8.176 0.004 1 55 31 31 SER N N 112.062 0.010 1 56 32 32 GLY C C 172.405 0.000 1 57 32 32 GLY CA C 45.279 0.000 1 58 32 32 GLY H H 8.256 0.018 1 59 32 32 GLY N N 110.052 0.079 1 60 33 33 GLN CA C 53.688 0.017 1 61 33 33 GLN CB C 30.052 0.134 1 62 33 33 GLN H H 7.436 0.003 1 63 33 33 GLN N N 116.316 0.013 1 64 34 34 LEU C C 177.389 0.000 1 65 34 34 LEU CA C 53.918 0.058 1 66 34 34 LEU CB C 43.762 0.000 1 67 34 34 LEU H H 9.004 0.005 1 68 34 34 LEU N N 123.402 0.015 1 69 35 35 THR C C 175.215 0.000 1 70 35 35 THR CA C 60.370 0.009 1 71 35 35 THR CB C 71.223 0.033 1 72 35 35 THR H H 8.456 0.008 1 73 35 35 THR N N 114.319 0.045 1 74 36 36 LEU C C 178.096 0.000 1 75 36 36 LEU CA C 57.834 0.063 1 76 36 36 LEU CB C 39.131 0.166 1 77 36 36 LEU H H 8.424 0.004 1 78 36 36 LEU N N 123.188 0.046 1 79 37 37 TYR C C 178.294 0.000 1 80 37 37 TYR CA C 60.701 0.006 1 81 37 37 TYR CB C 37.230 0.185 1 82 37 37 TYR H H 7.887 0.007 1 83 37 37 TYR N N 117.194 0.032 1 84 38 38 GLU C C 178.535 0.000 1 85 38 38 GLU CA C 58.295 0.075 1 86 38 38 GLU CB C 29.424 0.143 1 87 38 38 GLU H H 7.545 0.006 1 88 38 38 GLU N N 118.472 0.053 1 89 39 39 PHE C C 176.594 0.000 1 90 39 39 PHE CA C 60.633 0.000 1 91 39 39 PHE CB C 39.880 0.000 1 92 39 39 PHE H H 8.963 0.011 1 93 39 39 PHE N N 122.451 0.050 1 94 40 40 ARG C C 178.529 0.000 1 95 40 40 ARG CA C 59.469 0.048 1 96 40 40 ARG CB C 29.070 0.000 1 97 40 40 ARG H H 8.289 0.004 1 98 40 40 ARG N N 115.649 0.027 1 99 41 41 GLN C C 178.650 0.000 1 100 41 41 GLN CA C 57.492 0.000 1 101 41 41 GLN CB C 27.466 0.080 1 102 41 41 GLN H H 7.548 0.003 1 103 41 41 GLN N N 116.831 0.064 1 104 42 42 PHE C C 176.498 0.000 1 105 42 42 PHE CA C 59.714 0.000 1 106 42 42 PHE H H 8.395 0.010 1 107 42 42 PHE N N 121.206 0.000 1 108 43 43 PHE C C 175.243 0.000 1 109 43 43 PHE CA C 58.121 0.038 1 110 43 43 PHE CB C 38.485 0.097 1 111 43 43 PHE H H 7.316 0.003 1 112 43 43 PHE N N 112.867 0.050 1 113 44 44 GLY CA C 45.987 0.039 1 114 44 44 GLY H H 7.605 0.006 1 115 44 44 GLY N N 107.301 0.039 1 116 45 45 LEU CA C 53.645 0.047 1 117 45 45 LEU CB C 40.177 0.196 1 118 45 45 LEU H H 8.148 0.013 1 119 45 45 LEU N N 120.022 0.136 1 120 52 52 ALA C C 178.994 0.000 1 121 52 52 ALA CA C 54.013 0.084 1 122 52 52 ALA CB C 18.038 0.000 1 123 52 52 ALA H H 7.287 0.003 1 124 52 52 ALA N N 122.844 0.053 1 125 53 53 SER CA C 61.256 0.000 1 126 53 53 SER H H 8.423 0.008 1 127 53 53 SER N N 113.352 0.036 1 128 62 62 THR C C 174.867 0.000 1 129 62 62 THR CA C 65.215 0.082 1 130 62 62 THR CB C 67.869 0.000 1 131 62 62 THR H H 7.490 0.005 1 132 62 62 THR N N 113.526 0.014 1 133 63 63 PHE C C 174.100 0.000 1 134 63 63 PHE CA C 56.501 0.032 1 135 63 63 PHE CB C 37.451 0.045 1 136 63 63 PHE H H 7.154 0.007 1 137 63 63 PHE N N 117.570 0.047 1 138 64 64 ASP C C 177.887 0.000 1 139 64 64 ASP CA C 50.969 0.030 1 140 64 64 ASP CB C 37.221 0.064 1 141 64 64 ASP H H 7.034 0.009 1 142 64 64 ASP N N 117.095 0.048 1 143 65 65 PHE C C 177.596 0.000 1 144 65 65 PHE CA C 59.504 0.115 1 145 65 65 PHE CB C 38.336 0.119 1 146 65 65 PHE H H 7.566 0.005 1 147 65 65 PHE N N 124.870 0.047 1 148 66 66 ASN C C 174.536 0.000 1 149 66 66 ASN CA C 51.274 0.000 1 150 66 66 ASN CB C 36.114 0.000 1 151 66 66 ASN H H 8.159 0.003 1 152 66 66 ASN N N 112.989 0.018 1 153 67 67 LYS C C 176.015 0.000 1 154 67 67 LYS CA C 55.659 0.000 1 155 67 67 LYS CB C 27.659 0.036 1 156 67 67 LYS H H 7.751 0.007 1 157 67 67 LYS N N 116.569 0.057 1 158 68 68 ASP C C 177.387 0.000 1 159 68 68 ASP CA C 52.325 0.000 1 160 68 68 ASP CB C 40.188 0.043 1 161 68 68 ASP H H 8.423 0.006 1 162 68 68 ASP N N 118.514 0.023 1 163 69 69 GLY CA C 44.586 0.000 1 164 69 69 GLY H H 10.283 0.005 1 165 69 69 GLY N N 112.206 0.028 1 166 70 70 TYR C C 175.573 0.000 1 167 70 70 TYR CA C 55.067 0.000 1 168 70 70 TYR CB C 41.233 0.176 1 169 70 70 TYR H H 8.036 0.009 1 170 70 70 TYR N N 117.008 0.061 1 171 71 71 ILE C C 175.634 0.000 1 172 71 71 ILE CA C 59.007 0.000 1 173 71 71 ILE CB C 37.699 0.000 1 174 71 71 ILE H H 9.324 0.004 1 175 71 71 ILE N N 125.158 0.049 1 176 72 72 ASP C C 176.110 0.000 1 177 72 72 ASP CA C 51.350 0.000 1 178 72 72 ASP CB C 41.660 0.000 1 179 72 72 ASP H H 8.895 0.007 1 180 72 72 ASP N N 128.043 0.032 1 181 73 73 PHE CA C 60.667 0.000 1 182 73 73 PHE CB C 38.759 0.000 1 183 73 73 PHE H H 8.396 0.003 1 184 73 73 PHE N N 116.015 0.022 1 185 76 76 TYR CA C 60.611 0.102 1 186 76 76 TYR CB C 37.248 0.000 1 187 76 76 TYR H H 7.733 0.006 1 188 76 76 TYR N N 120.572 0.048 1 189 77 77 VAL CA C 65.546 0.048 1 190 77 77 VAL CB C 30.098 0.072 1 191 77 77 VAL H H 8.089 0.004 1 192 77 77 VAL N N 117.535 0.049 1 193 78 78 ALA CA C 54.324 0.000 1 194 78 78 ALA H H 7.930 0.003 1 195 78 78 ALA N N 123.094 0.057 1 196 80 80 LEU C C 179.132 0.000 1 197 80 80 LEU CA C 56.846 0.000 1 198 80 80 LEU CB C 40.019 0.000 1 199 80 80 LEU H H 7.995 0.002 1 200 80 80 LEU N N 116.704 0.019 1 201 81 81 SER CA C 61.498 0.000 1 202 81 81 SER H H 7.970 0.010 1 203 81 81 SER N N 113.272 0.017 1 204 82 82 LEU CA C 56.846 0.000 1 205 82 82 LEU CB C 41.030 0.000 1 206 82 82 LEU H H 7.506 0.001 1 207 82 82 LEU N N 121.097 0.043 1 208 86 86 GLY CA C 44.712 0.022 1 209 86 86 GLY H H 8.149 0.001 1 210 86 86 GLY N N 113.789 0.041 1 211 87 87 LYS CA C 55.834 0.000 1 212 87 87 LYS H H 8.351 0.008 1 213 87 87 LYS N N 120.592 0.065 1 214 100 100 ASP C C 177.579 0.000 1 215 100 100 ASP CA C 51.822 0.000 1 216 100 100 ASP H H 7.028 0.007 1 217 100 100 ASP N N 118.467 0.054 1 218 101 101 VAL C C 177.566 0.000 1 219 101 101 VAL CA C 64.720 0.013 1 220 101 101 VAL CB C 30.856 0.017 1 221 101 101 VAL H H 7.609 0.006 1 222 101 101 VAL N N 124.147 0.043 1 223 102 102 ASP C C 177.844 0.000 1 224 102 102 ASP CA C 52.552 0.132 1 225 102 102 ASP CB C 38.931 0.000 1 226 102 102 ASP H H 8.226 0.013 1 227 102 102 ASP N N 116.254 0.028 1 228 103 103 GLY C C 175.074 0.000 1 229 103 103 GLY CA C 46.285 0.035 1 230 103 103 GLY H H 7.614 0.002 1 231 103 103 GLY N N 109.094 0.026 1 232 104 104 ASN CA C 52.058 0.000 1 233 104 104 ASN CB C 37.017 0.000 1 234 104 104 ASN H H 8.265 0.002 1 235 104 104 ASN N N 119.345 0.013 1 236 105 105 GLY C C 173.234 0.000 1 237 105 105 GLY CA C 44.83 0.000 1 238 105 105 GLY H H 10.506 0.000 1 239 105 105 GLY N N 113.394 0.000 1 240 106 106 CYS C C 173.000 0.000 1 241 106 106 CYS CA C 55.085 0.000 1 242 106 106 CYS CB C 31.745 0.176 1 243 106 106 CYS H H 7.615 0.002 1 244 106 106 CYS N N 114.867 0.059 1 245 107 107 ILE CA C 57.999 0.000 1 246 107 107 ILE H H 9.018 0.002 1 247 107 107 ILE N N 126.353 0.014 1 248 113 113 LEU C C 178.451 0.000 1 249 113 113 LEU CA C 57.094 0.000 1 250 113 113 LEU CB C 40.512 0.000 1 251 113 113 LEU H H 8.327 0.000 1 252 113 113 LEU N N 119.934 0.009 1 253 114 114 THR C C 176.179 0.000 1 254 114 114 THR CA C 66.425 0.000 1 255 114 114 THR CB C 67.849 0.000 1 256 114 114 THR H H 7.694 0.015 1 257 114 114 THR N N 114.714 0.048 1 258 115 115 ILE CA C 63.776 0.000 1 259 115 115 ILE H H 7.475 0.005 1 260 115 115 ILE N N 121.705 0.003 1 261 116 116 ILE C C 178.500 0.000 1 262 116 116 ILE CA C 63.255 0.000 1 263 116 116 ILE CB C 34.997 0.000 1 264 116 116 ILE H H 8.437 0.007 1 265 116 116 ILE N N 119.729 0.041 1 266 117 117 ARG C C 178.940 0.000 1 267 117 117 ARG CA C 59.516 0.000 1 268 117 117 ARG CB C 29.302 0.000 1 269 117 117 ARG H H 8.659 0.003 1 270 117 117 ARG N N 118.378 0.039 1 271 118 118 ALA C C 179.347 0.000 1 272 118 118 ALA CA C 54.630 0.017 1 273 118 118 ALA CB C 17.282 0.177 1 274 118 118 ALA H H 7.792 0.005 1 275 118 118 ALA N N 122.599 0.041 1 276 119 119 ILE CA C 64.069 0.073 1 277 119 119 ILE CB C 36.672 0.000 1 278 119 119 ILE H H 8.311 0.007 1 279 119 119 ILE N N 117.542 0.030 1 280 121 121 ALA C C 178.948 0.000 1 281 121 121 ALA CA C 53.221 0.013 1 282 121 121 ALA CB C 17.784 0.000 1 283 121 121 ALA H H 7.559 0.005 1 284 121 121 ALA N N 119.643 0.056 1 285 122 122 ILE C C 175.254 0.000 1 286 122 122 ILE CA C 61.532 0.011 1 287 122 122 ILE CB C 37.597 0.054 1 288 122 122 ILE H H 7.432 0.003 1 289 122 122 ILE N N 113.481 0.051 1 290 123 123 ASN CA C 49.843 0.036 1 291 123 123 ASN CB C 38.790 0.126 1 292 123 123 ASN H H 7.830 0.002 1 293 123 123 ASN N N 117.833 0.042 1 294 133 133 GLU C C 177.740 0.000 1 295 133 133 GLU CA C 60.837 0.009 1 296 133 133 GLU CB C 27.520 0.182 1 297 133 133 GLU H H 9.587 0.004 1 298 133 133 GLU N N 120.647 0.025 1 299 134 134 GLU C C 180.037 0.000 1 300 134 134 GLU CA C 58.277 0.000 1 301 134 134 GLU CB C 28.995 0.000 1 302 134 134 GLU H H 7.769 0.004 1 303 134 134 GLU N N 120.160 0.020 1 304 135 135 PHE C C 177.181 0.000 1 305 135 135 PHE CA C 60.767 0.055 1 306 135 135 PHE CB C 38.319 0.000 1 307 135 135 PHE H H 8.774 0.007 1 308 135 135 PHE N N 121.458 0.060 1 309 136 136 THR CA C 67.683 0.045 1 310 136 136 THR H H 8.321 0.004 1 311 136 136 THR N N 116.666 0.056 1 312 140 140 PHE C C 177.708 0.000 1 313 140 140 PHE CA C 62.774 0.000 1 314 140 140 PHE CB C 38.131 0.000 1 315 140 140 PHE H H 8.630 0.004 1 316 140 140 PHE N N 119.856 0.021 1 317 141 141 SER C C 175.603 0.000 1 318 141 141 SER CA C 60.711 0.000 1 319 141 141 SER CB C 62.409 0.047 1 320 141 141 SER H H 7.996 0.006 1 321 141 141 SER N N 111.245 0.038 1 322 142 142 LYS C C 177.952 0.000 1 323 142 142 LYS CA C 57.331 0.020 1 324 142 142 LYS CB C 32.389 0.141 1 325 142 142 LYS H H 7.250 0.005 1 326 142 142 LYS N N 118.124 0.046 1 327 143 143 ILE CA C 60.861 0.093 1 328 143 143 ILE CB C 37.191 0.237 1 329 143 143 ILE H H 7.687 0.009 1 330 143 143 ILE N N 112.787 0.040 1 331 145 145 VAL C C 177.222 0.000 1 332 145 145 VAL CA C 64.582 0.055 1 333 145 145 VAL CB C 30.755 0.170 1 334 145 145 VAL H H 7.767 0.008 1 335 145 145 VAL N N 123.684 0.032 1 336 146 146 ASN C C 176.586 0.000 1 337 146 146 ASN CA C 51.295 0.061 1 338 146 146 ASN CB C 36.320 0.125 1 339 146 146 ASN H H 7.773 0.005 1 340 146 146 ASN N N 114.165 0.045 1 341 147 147 GLY C C 174.605 0.000 1 342 147 147 GLY CA C 46.928 0.028 1 343 147 147 GLY H H 7.593 0.005 1 344 147 147 GLY N N 108.400 0.034 1 345 148 148 ASP C C 177.625 0.000 1 346 148 148 ASP CA C 52.636 0.012 1 347 148 148 ASP CB C 39.627 0.050 1 348 148 148 ASP H H 7.963 0.004 1 349 148 148 ASP N N 118.260 0.051 1 350 149 149 GLY CA C 45.17 0.000 1 351 149 149 GLY H H 10.413 0.000 1 352 149 149 GLY N N 112.677 0.025 1 353 150 150 GLU C C 174.909 0.000 1 354 150 150 GLU CA C 53.660 0.094 1 355 150 150 GLU CB C 32.291 0.087 1 356 150 150 GLU H H 7.978 0.006 1 357 150 150 GLU N N 117.625 0.025 1 358 151 151 LEU C C 176.778 0.000 1 359 151 151 LEU CA C 52.145 0.000 1 360 151 151 LEU CB C 40.373 0.000 1 361 151 151 LEU H H 9.638 0.005 1 362 151 151 LEU N N 124.205 0.015 1 363 152 152 SER C C 174.719 0.000 1 364 152 152 SER CA C 55.777 0.000 1 365 152 152 SER CB C 64.936 0.000 1 366 152 152 SER H H 8.932 0.003 1 367 152 152 SER N N 120.394 0.055 1 368 153 153 LEU C C 178.510 0.000 1 369 153 153 LEU CA C 57.940 0.000 1 370 153 153 LEU CB C 39.361 0.133 1 371 153 153 LEU H H 8.755 0.005 1 372 153 153 LEU N N 123.576 0.061 1 373 154 154 GLU CA C 59.758 0.091 1 374 154 154 GLU CB C 27.920 0.068 1 375 154 154 GLU H H 8.545 0.003 1 376 154 154 GLU N N 117.180 0.043 1 377 155 155 GLU C C 180.511 0.000 1 378 155 155 GLU CA C 58.130 0.000 1 379 155 155 GLU H H 7.783 0.003 1 380 155 155 GLU N N 118.731 0.078 1 381 156 156 PHE C C 175.976 0.000 1 382 156 156 PHE CA C 61.084 0.023 1 383 156 156 PHE CB C 39.705 0.000 1 384 156 156 PHE H H 8.705 0.005 1 385 156 156 PHE N N 120.731 0.029 1 386 157 157 MET CA C 57.868 0.000 1 387 157 157 MET CB C 30.954 0.000 1 388 157 157 MET H H 8.963 0.003 1 389 157 157 MET N N 115.783 0.039 1 390 158 158 GLU C C 179.102 0.000 1 391 158 158 GLU CA C 58.016 0.000 1 392 158 158 GLU CB C 28.468 0.179 1 393 158 158 GLU H H 8.053 0.005 1 394 158 158 GLU N N 117.045 0.051 1 395 159 159 GLY CA C 46.511 0.063 1 396 159 159 GLY H H 8.054 0.006 1 397 159 159 GLY N N 105.263 0.069 1 398 160 160 VAL C C 175.945 0.000 1 399 160 160 VAL CA C 64.647 0.053 1 400 160 160 VAL CB C 29.651 0.212 1 401 160 160 VAL H H 7.975 0.002 1 402 160 160 VAL N N 117.608 0.032 1 403 161 161 GLN C C 176.753 0.000 1 404 161 161 GLN CA C 57.583 0.011 1 405 161 161 GLN CB C 28.676 0.096 1 406 161 161 GLN H H 6.907 0.005 1 407 161 161 GLN N N 112.357 0.049 1 408 162 162 LYS C C 175.633 0.000 1 409 162 162 LYS CA C 56.124 0.000 1 410 162 162 LYS CB C 32.049 0.095 1 411 162 162 LYS H H 7.155 0.006 1 412 162 162 LYS N N 115.178 0.032 1 413 163 163 ASP C C 174.517 0.000 1 414 163 163 ASP CA C 52.376 0.006 1 415 163 163 ASP CB C 42.068 0.113 1 416 163 163 ASP H H 7.259 0.003 1 417 163 163 ASP N N 120.273 0.053 1 418 164 164 GLN C C 177.583 0.000 1 419 164 164 GLN CA C 58.048 0.155 1 420 164 164 GLN CB C 27.500 0.088 1 421 164 164 GLN H H 8.586 0.006 1 422 164 164 GLN N N 124.638 0.057 1 423 165 165 MET C C 179.745 0.000 1 424 165 165 MET CA C 58.004 0.059 1 425 165 165 MET CB C 30.703 0.000 1 426 165 165 MET H H 8.088 0.006 1 427 165 165 MET N N 117.925 0.011 1 428 166 166 LEU C C 178.247 0.000 1 429 166 166 LEU CA C 57.266 0.000 1 430 166 166 LEU H H 8.210 0.004 1 431 166 166 LEU N N 123.453 0.049 1 432 167 167 LEU C C 180.113 0.000 1 433 167 167 LEU CA C 58.012 0.003 1 434 167 167 LEU CB C 39.828 0.103 1 435 167 167 LEU H H 8.391 0.006 1 436 167 167 LEU N N 120.490 0.050 1 437 168 168 ASP C C 178.241 0.000 1 438 168 168 ASP CA C 57.066 0.069 1 439 168 168 ASP CB C 40.108 0.092 1 440 168 168 ASP H H 8.537 0.007 1 441 168 168 ASP N N 120.601 0.046 1 442 169 169 THR CA C 66.228 0.098 1 443 169 169 THR CB C 67.827 0.065 1 444 169 169 THR H H 8.023 0.006 1 445 169 169 THR N N 115.195 0.047 1 446 170 170 LEU CA C 57.018 0.000 1 447 170 170 LEU CB C 41.062 0.000 1 448 170 170 LEU H H 8.394 0.005 1 449 170 170 LEU N N 119.755 0.075 1 450 171 171 THR H H 8.104 0.000 1 451 171 171 THR N N 109.785 0.000 1 452 176 176 LEU C C 177.983 0.000 1 453 176 176 LEU CA C 56.481 0.045 1 454 176 176 LEU CB C 40.821 0.000 1 455 176 176 LEU H H 8.471 0.007 1 456 176 176 LEU N N 125.307 0.058 1 457 177 177 THR C C 176.273 0.000 1 458 177 177 THR CA C 65.413 0.000 1 459 177 177 THR CB C 67.639 0.000 1 460 177 177 THR H H 8.241 0.004 1 461 177 177 THR N N 112.457 0.054 1 462 178 178 ARG C C 178.378 0.000 1 463 178 178 ARG CA C 57.950 0.000 1 464 178 178 ARG CB C 29.087 0.068 1 465 178 178 ARG H H 7.678 0.011 1 466 178 178 ARG N N 120.225 0.041 1 467 179 179 ILE C C 177.201 0.000 1 468 179 179 ILE CA C 63.386 0.065 1 469 179 179 ILE CB C 37.067 0.030 1 470 179 179 ILE H H 7.682 0.006 1 471 179 179 ILE N N 119.058 0.025 1 472 180 180 VAL CA C 65.368 0.115 1 473 180 180 VAL CB C 30.384 0.009 1 474 180 180 VAL H H 8.017 0.006 1 475 180 180 VAL N N 118.456 0.037 1 476 181 181 ARG C C 178.256 0.000 1 477 181 181 ARG H H 7.774 0.006 1 478 181 181 ARG N N 118.896 0.010 1 479 182 182 ARG C C 178.295 0.000 1 480 182 182 ARG CA C 57.216 0.000 1 481 182 182 ARG H H 7.745 0.005 1 482 182 182 ARG N N 118.839 0.000 1 483 183 183 LEU CA C 56.103 0.100 1 484 183 183 LEU CB C 40.951 0.054 1 485 183 183 LEU H H 7.993 0.008 1 486 183 183 LEU N N 119.455 0.021 1 487 184 184 GLN CA C 56.201 0.118 1 488 184 184 GLN CB C 28.372 0.055 1 489 184 184 GLN H H 7.981 0.004 1 490 184 184 GLN N N 117.170 0.057 1 491 185 185 ASN C C 175.790 0.000 1 492 185 185 ASN CA C 52.929 0.060 1 493 185 185 ASN CB C 38.516 0.039 1 494 185 185 ASN H H 8.062 0.003 1 495 185 185 ASN N N 117.268 0.019 1 496 186 186 GLY CA C 45.028 0.003 1 497 186 186 GLY H H 8.167 0.004 1 498 186 186 GLY N N 108.762 0.066 1 499 187 187 GLU C C 176.399 0.000 1 500 187 187 GLU CA C 56.036 0.000 1 501 187 187 GLU CB C 29.340 0.000 1 502 187 187 GLU H H 8.191 0.003 1 503 187 187 GLU N N 120.171 0.036 1 504 188 188 GLN C C 175.506 0.000 1 505 188 188 GLN CA C 55.299 0.001 1 506 188 188 GLN CB C 28.757 0.000 1 507 188 188 GLN H H 8.234 0.004 1 508 188 188 GLN N N 120.293 0.065 1 509 189 189 ASP C C 176.169 0.000 1 510 189 189 ASP CA C 53.772 0.025 1 511 189 189 ASP CB C 40.457 0.061 1 512 189 189 ASP H H 8.223 0.002 1 513 189 189 ASP N N 121.423 0.050 1 514 190 190 GLU C C 176.691 0.000 1 515 190 190 GLU CA C 56.081 0.051 1 516 190 190 GLU CB C 29.198 0.052 1 517 190 190 GLU H H 8.295 0.003 1 518 190 190 GLU N N 121.316 0.031 1 519 191 191 GLU C C 177.213 0.000 1 520 191 191 GLU CA C 56.322 0.062 1 521 191 191 GLU CB C 29.054 0.048 1 522 191 191 GLU H H 8.368 0.004 1 523 191 191 GLU N N 121.736 0.051 1 524 192 192 GLY C C 174.164 0.000 1 525 192 192 GLY CA C 44.740 0.030 1 526 192 192 GLY H H 8.286 0.006 1 527 192 192 GLY N N 109.657 0.031 1 528 193 193 ALA C C 177.975 0.000 1 529 193 193 ALA CA C 51.987 0.032 1 530 193 193 ALA CB C 18.201 0.089 1 531 193 193 ALA H H 8.033 0.004 1 532 193 193 ALA N N 123.677 0.025 1 533 194 194 SER C C 175.212 0.000 1 534 194 194 SER CA C 58.045 0.003 1 535 194 194 SER CB C 63.050 0.165 1 536 194 194 SER H H 8.236 0.005 1 537 194 194 SER N N 114.762 0.044 1 538 195 195 GLY C C 174.158 0.000 1 539 195 195 GLY CA C 44.749 0.036 1 540 195 195 GLY H H 8.309 0.008 1 541 195 195 GLY N N 110.602 0.032 1 542 196 196 ARG C C 176.429 0.000 1 543 196 196 ARG CA C 55.443 0.000 1 544 196 196 ARG CB C 29.626 0.070 1 545 196 196 ARG H H 8.012 0.006 1 546 196 196 ARG N N 120.239 0.046 1 547 197 197 GLU C C 176.754 0.000 1 548 197 197 GLU CA C 56.246 0.079 1 549 197 197 GLU CB C 28.993 0.056 1 550 197 197 GLU H H 8.501 0.007 1 551 197 197 GLU N N 121.801 0.022 1 552 198 198 THR C C 174.509 0.000 1 553 198 198 THR CA C 61.237 0.027 1 554 198 198 THR CB C 68.927 0.042 1 555 198 198 THR H H 8.006 0.004 1 556 198 198 THR N N 114.374 0.036 1 557 199 199 GLU C C 176.151 0.000 1 558 199 199 GLU CA C 55.871 0.035 1 559 199 199 GLU CB C 29.142 0.064 1 560 199 199 GLU H H 8.261 0.004 1 561 199 199 GLU N N 123.118 0.037 1 562 200 200 ALA C C 177.297 0.000 1 563 200 200 ALA CA C 51.752 0.041 1 564 200 200 ALA CB C 18.168 0.148 1 565 200 200 ALA H H 8.146 0.007 1 566 200 200 ALA N N 124.938 0.092 1 567 201 201 ALA CA C 51.770 0.001 1 568 201 201 ALA CB C 18.193 0.096 1 569 201 201 ALA H H 8.112 0.005 1 570 201 201 ALA N N 123.227 0.043 1 571 202 202 GLU CA C 55.692 0.000 1 572 202 202 GLU CB C 29.133 0.070 1 573 202 202 GLU H H 8.173 0.006 1 574 202 202 GLU N N 119.823 0.020 1 575 203 203 ALA CA C 51.842 0.000 1 576 203 203 ALA CB C 18.194 0.000 1 577 203 203 ALA H H 8.134 0.001 1 578 203 203 ALA N N 124.590 0.059 1 579 204 204 ASP C C 175.563 0.000 1 580 204 204 ASP CA C 53.612 0.000 1 581 204 204 ASP CB C 40.536 0.000 1 582 204 204 ASP H H 8.160 0.002 1 583 204 204 ASP N N 119.845 0.002 1 584 205 205 GLY CA C 45.577 0.007 1 585 205 205 GLY H H 7.724 0.005 1 586 205 205 GLY N N 114.996 0.026 1 stop_ save_