data_6707 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments for apo- and Ca2+ saturated paramecium calmodulin ; _BMRB_accession_number 6707 _BMRB_flat_file_name bmr6707.str _Entry_type new _Submission_date 2005-06-24 _Accession_date 2005-07-18 _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 Jaren Olav R. . 2 Kranz James K. . 3 Sorensen Brenda R. . 4 Wand A. Joshua . 5 Shea Madeline A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 144 "13C chemical shifts" 424 "15N chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-15 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 7015 'Complex with Ca ion' stop_ _Original_release_date 2013-02-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Calcium-induced conformational switching of Paramecium calmodulin provides evidence for domain coupling. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12450379 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaren Olav R. . 2 Kranz James K. . 3 Sorensen Brenda R. . 4 Wand A. Joshua . 5 Shea Madeline A. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 41 _Journal_issue 48 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14158 _Page_last 14166 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'paramecium calmodulin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'paramecium calmodulin' $PCaM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state unkown _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PCaM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PCaM under apo conditions' _Molecular_mass . _Mol_thiol_state unkown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; AEQLTEEQIAEFKEAFALFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLSLMARKMKEQD SEEELIEAFKVFDRDGNGLI SAAELRHVMTNLGEKLTDDE VDEMIREADIDGDGHINYEE FVRMMVSK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 3 GLN 4 LEU 5 THR 6 GLU 7 GLU 8 GLN 9 ILE 10 ALA 11 GLU 12 PHE 13 LYS 14 GLU 15 ALA 16 PHE 17 ALA 18 LEU 19 PHE 20 ASP 21 LYS 22 ASP 23 GLY 24 ASP 25 GLY 26 THR 27 ILE 28 THR 29 THR 30 LYS 31 GLU 32 LEU 33 GLY 34 THR 35 VAL 36 MET 37 ARG 38 SER 39 LEU 40 GLY 41 GLN 42 ASN 43 PRO 44 THR 45 GLU 46 ALA 47 GLU 48 LEU 49 GLN 50 ASP 51 MET 52 ILE 53 ASN 54 GLU 55 VAL 56 ASP 57 ALA 58 ASP 59 GLY 60 ASN 61 GLY 62 THR 63 ILE 64 ASP 65 PHE 66 PRO 67 GLU 68 PHE 69 LEU 70 SER 71 LEU 72 MET 73 ALA 74 ARG 75 LYS 76 MET 77 LYS 78 GLU 79 GLN 80 ASP 81 SER 82 GLU 83 GLU 84 GLU 85 LEU 86 ILE 87 GLU 88 ALA 89 PHE 90 LYS 91 VAL 92 PHE 93 ASP 94 ARG 95 ASP 96 GLY 97 ASN 98 GLY 99 LEU 100 ILE 101 SER 102 ALA 103 ALA 104 GLU 105 LEU 106 ARG 107 HIS 108 VAL 109 MET 110 THR 111 ASN 112 LEU 113 GLY 114 GLU 115 LYS 116 LEU 117 THR 118 ASP 119 ASP 120 GLU 121 VAL 122 ASP 123 GLU 124 MET 125 ILE 126 ARG 127 GLU 128 ALA 129 ASP 130 ILE 131 ASP 132 GLY 133 ASP 134 GLY 135 HIS 136 ILE 137 ASN 138 TYR 139 GLU 140 GLU 141 PHE 142 VAL 143 ARG 144 MET 145 MET 146 VAL 147 SER 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 7015 "PCaM under apo conditions" 100.00 148 100.00 100.00 9.23e-100 PDB 1CLM "Structure Of Paramecium Tetraurelia Calmodulin At 1.8 Angstroms Resolution" 100.00 148 98.65 100.00 1.08e-98 PDB 1EXR "The 1.0 Angstrom Crystal Structure Of Ca+2 Bound Calmodulin" 100.00 148 100.00 100.00 9.23e-100 PDB 1N0Y "Crystal Structure Of Pb-Bound Calmodulin" 100.00 148 100.00 100.00 9.23e-100 PDB 1OSA "Crystal Structure Of Recombinant Paramecium Tetraurelia Calmodulin At 1.68 Angstroms Resolution" 100.00 148 100.00 100.00 9.23e-100 EMBL CAK80966 "unnamed protein product [Paramecium tetraurelia]" 100.00 149 100.00 100.00 7.18e-100 GB AAA29443 "calmodulin [Paramecium tetraurelia]" 100.00 149 100.00 100.00 7.18e-100 GB AAB20487 "calmodulin [Paramecium tetraurelia]" 100.00 149 100.00 100.00 7.18e-100 GB AAB31200 "calmodulin {D to N substitution at residue 50, G to E substitution at residue 40} [Paramecium tetraurelia, stocks 51s and nd-6," 100.00 148 98.65 99.32 6.33e-98 GB AAT38517 "calmodulin [Cloning vector pVZ-CAM.fa]" 100.00 149 100.00 100.00 7.18e-100 REF XP_001448363 "hypothetical protein [Paramecium tetraurelia strain d4-2]" 100.00 149 100.00 100.00 7.18e-100 SP P07463 "RecName: Full=Calmodulin; Short=CaM [Paramecium tetraurelia]" 100.00 149 100.00 100.00 7.18e-100 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PCaM Paramecium 5884 Eukaryota Protista Paramecium . 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 $PCaM 'recombinant technology' . . . . . 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 $PCaM 1.0 mM '[U-13C; U-15N]' imidazole-d4 10 mM . KCl 25 mM . EGTA 0.05 mM . NaN3 0.01 % . D2O 8 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Molecular Simulations Inc.' . . stop_ loop_ _Task 'spectra processing' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRView _Version . loop_ _Task 'processed spectra examination' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_700MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-13C_constant_time_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C constant time HSQC' _Sample_label $sample_1 save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_CTSL-HCANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CTSL-HCANH _Sample_label $sample_1 save_ save_15N-edited_3D_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited 3D NOESY' _Sample_label $sample_1 save_ save_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H-13C_constant_time_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C constant time HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HN(CA)CO _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_CTSL-HCANH _Saveframe_category NMR_applied_experiment _Experiment_name CTSL-HCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N-edited_3D_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited 3D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0 pH temperature 302 0 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 H 1 'methyl protons' ppm 0.0 direct external . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 direct external . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 direct external . . . 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_chem_shift_PCaM _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'paramecium calmodulin' _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 3 3 GLN H H 8.35 . . 2 3 3 GLN C C 175.66 . . 3 3 3 GLN CA C 55.52 . . 4 3 3 GLN CB C 30.18 . . 5 3 3 GLN N N 119.7 . . 6 4 4 LEU H H 8.26 . . 7 4 4 LEU C C 177.5 . . 8 4 4 LEU CA C 50.42 . . 9 4 4 LEU CB C 43.58 . . 10 4 4 LEU N N 122 . . 11 5 5 THR H H 8.78 . . 12 5 5 THR C C 175.49 . . 13 5 5 THR CA C 60.48 . . 14 5 5 THR CB C 71.16 . . 15 5 5 THR N N 112.83 . . 16 6 6 GLU H H 9.06 . . 17 6 6 GLU C C 179.51 . . 18 6 6 GLU CA C 60.04 . . 19 6 6 GLU CB C 29.29 . . 20 6 6 GLU N N 120.5 . . 21 7 7 GLU H H 8.76 . . 22 7 7 GLU C C 179.28 . . 23 7 7 GLU CA C 60.29 . . 24 7 7 GLU CB C 28.96 . . 25 7 7 GLU N N 119.5 . . 26 8 8 GLN H H 7.75 . . 27 8 8 GLN C C 177.68 . . 28 8 8 GLN CA C 58.76 . . 29 8 8 GLN CB C 29.19 . . 30 8 8 GLN N N 120.5 . . 31 9 9 ILE H H 8.26 . . 32 9 9 ILE C C 177.72 . . 33 9 9 ILE CA C 66.79 . . 34 9 9 ILE CB C 38.1 . . 35 9 9 ILE N N 118.5 . . 36 10 10 ALA H H 7.97 . . 37 10 10 ALA C C 180.63 . . 38 10 10 ALA CA C 55.48 . . 39 10 10 ALA CB C 18.06 . . 40 10 10 ALA N N 120.7 . . 41 11 11 GLU H H 7.78 . . 42 11 11 GLU C C 180.28 . . 43 11 11 GLU CA C 59.44 . . 44 11 11 GLU CB C 29.5 . . 45 11 11 GLU N N 119.98 . . 46 12 12 PHE H H 8.78 . . 47 12 12 PHE C C 178.2 . . 48 12 12 PHE CA C 58.51 . . 49 12 12 PHE CB C 37.16 . . 50 12 12 PHE N N 120.5 . . 51 13 13 LYS H H 9.21 . . 52 13 13 LYS C C 178.68 . . 53 13 13 LYS CA C 59.99 . . 54 13 13 LYS CB C 32.32 . . 55 13 13 LYS N N 121.5 . . 56 14 14 GLU H H 7.95 . . 57 14 14 GLU C C 178.7 . . 58 14 14 GLU CA C 59.2 . . 59 14 14 GLU CB C 29.55 . . 60 14 14 GLU N N 118.7 . . 61 15 15 ALA H H 7.69 . . 62 15 15 ALA C C 179.03 . . 63 15 15 ALA CA C 55 . . 64 15 15 ALA CB C 19.31 . . 65 15 15 ALA N N 120.72 . . 66 16 16 PHE H H 8.46 . . 67 16 16 PHE C C 177.22 . . 68 16 16 PHE CA C 61.98 . . 69 16 16 PHE CB C 40.87 . . 70 16 16 PHE N N 118.5 . . 71 17 17 ALA H H 8.41 . . 72 17 17 ALA C C 179.95 . . 73 17 17 ALA CA C 54.59 . . 74 17 17 ALA CB C 18.51 . . 75 17 17 ALA N N 117.5 . . 76 18 18 LEU H H 7.36 . . 77 18 18 LEU C C 178.09 . . 78 18 18 LEU CA C 57.04 . . 79 18 18 LEU CB C 41.85 . . 80 18 18 LEU N N 117.03 . . 81 19 19 PHE H H 7.51 . . 82 19 19 PHE C C 174.69 . . 83 19 19 PHE CA C 58.47 . . 84 19 19 PHE CB C 39.94 . . 85 19 19 PHE N N 115.3 . . 86 20 20 ASP H H 7.43 . . 87 20 20 ASP C C 177.09 . . 88 20 20 ASP CA C 52.67 . . 89 20 20 ASP CB C 39.93 . . 90 20 20 ASP N N 123.2 . . 91 21 21 LYS H H 8.07 . . 92 21 21 LYS C C 177.97 . . 93 21 21 LYS CA C 58.51 . . 94 21 21 LYS CB C 32.55 . . 95 21 21 LYS N N 123.7 . . 96 22 22 ASP H H 8.75 . . 97 22 22 ASP C C 176.87 . . 98 22 22 ASP CA C 54.56 . . 99 22 22 ASP CB C 41.48 . . 100 22 22 ASP N N 117.27 . . 101 23 23 GLY H H 8.06 . . 102 23 23 GLY C C 175.29 . . 103 23 23 GLY CA C 46.9 . . 104 23 23 GLY N N 110.36 . . 105 24 24 ASP H H 8.86 . . 106 24 24 ASP C C 177.42 . . 107 24 24 ASP CA C 53.99 . . 108 24 24 ASP CB C 41.67 . . 109 24 24 ASP N N 121 . . 110 25 25 GLY H H 10.31 . . 111 25 25 GLY C C 174.32 . . 112 25 25 GLY CA C 46.03 . . 113 25 25 GLY N N 112.33 . . 114 26 26 THR H H 7.63 . . 115 26 26 THR C C 172.88 . . 116 26 26 THR CA C 59.95 . . 117 26 26 THR CB C 73.26 . . 118 26 26 THR N N 110.1 . . 119 27 27 ILE H H 8.3 . . 120 27 27 ILE C C 176.14 . . 121 27 27 ILE CA C 59.41 . . 122 27 27 ILE CB C 41.52 . . 123 27 27 ILE N N 110.6 . . 124 28 28 THR H H 8.36 . . 125 28 28 THR C C 176.98 . . 126 28 28 THR CA C 60.76 . . 127 28 28 THR CB C 70.65 . . 128 28 28 THR N N 111.1 . . 129 29 29 THR H H 8.31 . . 130 29 29 THR C C 177.22 . . 131 29 29 THR CA C 65.12 . . 132 29 29 THR CB C 67.36 . . 133 29 29 THR N N 112.58 . . 134 30 30 LYS H H 7.62 . . 135 30 30 LYS C C 177.93 . . 136 30 30 LYS CA C 58.32 . . 137 30 30 LYS CB C 32.36 . . 138 30 30 LYS N N 119 . . 139 31 31 GLU H H 7.57 . . 140 31 31 GLU C C 176.24 . . 141 31 31 GLU CA C 55.93 . . 142 31 31 GLU CB C 29.87 . . 143 31 31 GLU N N 117.52 . . 144 32 32 LEU H H 7.39 . . 145 32 32 LEU C C 178.16 . . 146 32 32 LEU CA C 58.71 . . 147 32 32 LEU CB C 41.85 . . 148 32 32 LEU N N 121.2 . . 149 33 33 GLY H H 8.86 . . 150 33 33 GLY C C 174.96 . . 151 33 33 GLY CA C 48.27 . . 152 33 33 GLY N N 105.4 . . 153 34 34 THR H H 7.55 . . 154 34 34 THR C C 177.27 . . 155 34 34 THR CA C 66.25 . . 156 34 34 THR CB C 68.32 . . 157 34 34 THR N N 118.7 . . 158 35 35 VAL H H 8.03 . . 159 35 35 VAL C C 179.32 . . 160 35 35 VAL CA C 66.39 . . 161 35 35 VAL CB C 31.3 . . 162 35 35 VAL N N 122.7 . . 163 36 36 MET H H 8.5 . . 164 36 36 MET C C 178.95 . . 165 36 36 MET CA C 60.85 . . 166 36 36 MET CB C 32.3 . . 167 36 36 MET N N 119 . . 168 37 37 ARG H H 8.58 . . 169 37 37 ARG C C 181.34 . . 170 37 37 ARG CA C 59.31 . . 171 37 37 ARG CB C 30.18 . . 172 37 37 ARG N N 119.5 . . 173 38 38 SER H H 8.12 . . 174 38 38 SER C C 174.99 . . 175 38 38 SER CA C 61.71 . . 176 38 38 SER CB C 62.87 . . 177 38 38 SER N N 119 . . 178 39 39 LEU H H 7.38 . . 179 39 39 LEU C C 177.33 . . 180 39 39 LEU CA C 54.55 . . 181 39 39 LEU CB C 43.04 . . 182 39 39 LEU N N 121.47 . . 183 40 40 GLY H H 7.94 . . 184 40 40 GLY C C 174.54 . . 185 40 40 GLY CA C 45.86 . . 186 40 40 GLY N N 107.15 . . 187 41 41 GLN H H 7.83 . . 188 41 41 GLN C C 174.17 . . 189 41 41 GLN CA C 54.11 . . 190 41 41 GLN CB C 30.06 . . 191 41 41 GLN N N 118 . . 192 42 42 ASN H H 8.7 . . 193 42 42 ASN C C 176.82 . . 194 42 42 ASN CA C 51.23 . . 195 42 42 ASN CB C 39.45 . . 196 42 42 ASN N N 117.03 . . 197 43 43 PRO C C 177.66 . . 198 43 43 PRO CA C 62.43 . . 199 43 43 PRO CB C 31.96 . . 200 44 44 THR H H 8.8 . . 201 44 44 THR C C 175.17 . . 202 44 44 THR CA C 60.77 . . 203 44 44 THR CB C 70.94 . . 204 44 44 THR N N 113.6 . . 205 45 45 GLU H H 8.89 . . 206 45 45 GLU C C 179.22 . . 207 45 45 GLU CA C 60.11 . . 208 45 45 GLU CB C 29.23 . . 209 45 45 GLU N N 120.5 . . 210 46 46 ALA H H 8.35 . . 211 46 46 ALA C C 180.22 . . 212 46 46 ALA CA C 55.12 . . 213 46 46 ALA CB C 18.38 . . 214 46 46 ALA N N 121.47 . . 215 47 47 GLU H H 7.78 . . 216 47 47 GLU C C 179.92 . . 217 47 47 GLU CA C 58.89 . . 218 47 47 GLU CB C 29.99 . . 219 47 47 GLU N N 119.2 . . 220 48 48 LEU H H 8.46 . . 221 48 48 LEU C C 178.39 . . 222 48 48 LEU CA C 58.21 . . 223 48 48 LEU CB C 41.93 . . 224 48 48 LEU N N 120.2 . . 225 49 49 GLN H H 8.1 . . 226 49 49 GLN C C 178.31 . . 227 49 49 GLN CA C 58.79 . . 228 49 49 GLN CB C 28.16 . . 229 49 49 GLN N N 118 . . 230 50 50 ASP H H 7.84 . . 231 50 50 ASP C C 179.12 . . 232 50 50 ASP CA C 57.64 . . 233 50 50 ASP CB C 40.49 . . 234 50 50 ASP N N 119.25 . . 235 51 51 MET H H 8.1 . . 236 51 51 MET C C 178.14 . . 237 51 51 MET CA C 59.95 . . 238 51 51 MET CB C 33.84 . . 239 51 51 MET N N 119.25 . . 240 52 52 ILE H H 8.48 . . 241 52 52 ILE C C 177.47 . . 242 52 52 ILE CA C 65.83 . . 243 52 52 ILE CB C 37.98 . . 244 52 52 ILE N N 119.5 . . 245 53 53 ASN H H 8.18 . . 246 53 53 ASN C C 176.77 . . 247 53 53 ASN CA C 55.32 . . 248 53 53 ASN CB C 38.27 . . 249 53 53 ASN N N 117 . . 250 54 54 GLU H H 7.66 . . 251 54 54 GLU C C 178.29 . . 252 54 54 GLU CA C 58.7 . . 253 54 54 GLU CB C 30.28 . . 254 54 54 GLU N N 117.8 . . 255 55 55 VAL H H 7.84 . . 256 55 55 VAL C C 175.8 . . 257 55 55 VAL CA C 62.51 . . 258 55 55 VAL CB C 32.72 . . 259 55 55 VAL N N 112.3 . . 260 56 56 ASP H H 8.57 . . 261 56 56 ASP C C 177.2 . . 262 56 56 ASP CA C 53.25 . . 263 56 56 ASP CB C 40.78 . . 264 56 56 ASP N N 122.4 . . 265 57 57 ALA H H 8.17 . . 266 57 57 ALA C C 179.39 . . 267 57 57 ALA CA C 55.21 . . 268 57 57 ALA CB C 18.95 . . 269 57 57 ALA N N 125.66 . . 270 58 58 ASP H H 8.49 . . 271 58 58 ASP C C 177.09 . . 272 58 58 ASP CA C 54.65 . . 273 58 58 ASP CB C 41.08 . . 274 58 58 ASP N N 114.31 . . 275 59 59 GLY H H 7.9 . . 276 59 59 GLY C C 175.81 . . 277 59 59 GLY CA C 47.2 . . 278 59 59 GLY N N 109.1 . . 279 60 60 ASN H H 9.62 . . 280 60 60 ASN C C 177.46 . . 281 60 60 ASN CA C 54.74 . . 282 60 60 ASN CB C 39.59 . . 283 60 60 ASN N N 120.67 . . 284 61 61 GLY H H 10.44 . . 285 61 61 GLY C C 174.87 . . 286 61 61 GLY CA C 47.1 . . 287 61 61 GLY N N 110.5 . . 288 62 62 THR H H 7.5 . . 289 62 62 THR C C 172.8 . . 290 62 62 THR CA C 59.6 . . 291 62 62 THR CB C 72.71 . . 292 62 62 THR N N 110.61 . . 293 63 63 ILE H H 8.93 . . 294 63 63 ILE C C 174.43 . . 295 63 63 ILE CA C 60.16 . . 296 63 63 ILE CB C 41.77 . . 297 63 63 ILE N N 118.75 . . 298 64 64 ASP H H 8.52 . . 299 64 64 ASP C C 176.28 . . 300 64 64 ASP CA C 52.11 . . 301 64 64 ASP CB C 42.21 . . 302 64 64 ASP N N 124.67 . . 303 65 65 PHE H H 8.67 . . 304 65 65 PHE C C 173.71 . . 305 65 65 PHE CA C 63.16 . . 306 65 65 PHE CB C 36.55 . . 307 65 65 PHE N N 118.57 . . 308 66 66 PRO C C 180.14 . . 309 66 66 PRO CA C 66.63 . . 310 66 66 PRO CB C 30.59 . . 311 67 67 GLU H H 8.18 . . 312 67 67 GLU C C 179.15 . . 313 67 67 GLU CA C 59.46 . . 314 67 67 GLU CB C 29.43 . . 315 67 67 GLU N N 118.2 . . 316 68 68 PHE H H 8.55 . . 317 68 68 PHE C C 176.61 . . 318 68 68 PHE CA C 61.76 . . 319 68 68 PHE CB C 39.58 . . 320 68 68 PHE N N 122.4 . . 321 69 69 LEU H H 8.66 . . 322 69 69 LEU C C 179.05 . . 323 69 69 LEU CA C 57.7 . . 324 69 69 LEU CB C 41.23 . . 325 69 69 LEU N N 119 . . 326 70 70 SER H H 7.66 . . 327 70 70 SER C C 177.1 . . 328 70 70 SER CA C 61.47 . . 329 70 70 SER CB C 62.62 . . 330 70 70 SER N N 114.06 . . 331 71 71 LEU H H 7.74 . . 332 71 71 LEU C C 179.13 . . 333 71 71 LEU CA C 57.84 . . 334 71 71 LEU CB C 41.84 . . 335 71 71 LEU N N 122.45 . . 336 72 72 MET H H 7.94 . . 337 72 72 MET C C 178.78 . . 338 72 72 MET CA C 55.93 . . 339 72 72 MET CB C 31.02 . . 340 72 72 MET N N 117.03 . . 341 73 73 ALA H H 8.39 . . 342 73 73 ALA C C 179.8 . . 343 73 73 ALA CA C 54.87 . . 344 73 73 ALA CB C 18.09 . . 345 73 73 ALA N N 121 . . 346 74 74 ARG H H 7.52 . . 347 74 74 ARG C C 178.33 . . 348 74 74 ARG CA C 58.91 . . 349 74 74 ARG CB C 30.48 . . 350 74 74 ARG N N 117.03 . . 351 75 75 LYS H H 7.89 . . 352 75 75 LYS C C 178.17 . . 353 75 75 LYS CA C 56.61 . . 354 75 75 LYS CB C 31.35 . . 355 75 75 LYS N N 118.7 . . 356 76 76 MET H H 8.12 . . 357 76 76 MET C C 177.07 . . 358 76 76 MET CA C 56.89 . . 359 76 76 MET CB C 32.93 . . 360 76 76 MET N N 118.26 . . 361 77 77 LYS H H 7.8 . . 362 77 77 LYS C C 177.28 . . 363 77 77 LYS CA C 57.26 . . 364 77 77 LYS CB C 32.93 . . 365 77 77 LYS N N 120.48 . . 366 78 78 GLU H H 8.25 . . 367 78 78 GLU C C 177.06 . . 368 78 78 GLU CA C 57.35 . . 369 78 78 GLU CB C 30.23 . . 370 78 78 GLU N N 121.46 . . 371 79 79 GLN H H 8.25 . . 372 79 79 GLN C C 176.16 . . 373 79 79 GLN CA C 56.61 . . 374 79 79 GLN CB C 29.67 . . 375 79 79 GLN N N 120.2 . . 376 80 80 ASP H H 8.44 . . 377 80 80 ASP C C 176.75 . . 378 80 80 ASP CA C 54.93 . . 379 80 80 ASP CB C 41.41 . . 380 80 80 ASP N N 122.2 . . 381 81 81 SER H H 8.43 . . 382 81 81 SER C C 175.51 . . 383 81 81 SER CA C 59.57 . . 384 81 81 SER CB C 63.88 . . 385 81 81 SER N N 116.77 . . 386 82 82 GLU H H 8.65 . . 387 82 82 GLU C C 177.41 . . 388 82 82 GLU CA C 59.18 . . 389 82 82 GLU CB C 29.87 . . 390 82 82 GLU N N 122.95 . . 391 83 83 GLU H H 8.37 . . 392 83 83 GLU C C 178.45 . . 393 83 83 GLU CA C 59.94 . . 394 83 83 GLU CB C 29.79 . . 395 83 83 GLU N N 119 . . 396 84 84 GLU H H 8.14 . . 397 84 84 GLU C C 179.09 . . 398 84 84 GLU CA C 59.05 . . 399 84 84 GLU CB C 29.79 . . 400 84 84 GLU N N 119 . . 401 85 85 LEU H H 7.98 . . 402 85 85 LEU C C 178.11 . . 403 85 85 LEU CA C 57.87 . . 404 85 85 LEU CB C 42.6 . . 405 85 85 LEU N N 121.2 . . 406 86 86 ILE H H 8.3 . . 407 86 86 ILE C C 178.11 . . 408 86 86 ILE CA C 65.36 . . 409 86 86 ILE CB C 37.37 . . 410 86 86 ILE N N 118.26 . . 411 87 87 GLU H H 8.03 . . 412 87 87 GLU C C 178.45 . . 413 87 87 GLU CA C 59.2 . . 414 87 87 GLU CB C 29.35 . . 415 87 87 GLU N N 117.5 . . 416 88 88 ALA H H 7.62 . . 417 88 88 ALA C C 179.72 . . 418 88 88 ALA CA C 54.59 . . 419 88 88 ALA CB C 18.24 . . 420 88 88 ALA N N 121.2 . . 421 89 89 PHE H H 7.73 . . 422 89 89 PHE C C 177.79 . . 423 89 89 PHE CA C 59.71 . . 424 89 89 PHE CB C 39.45 . . 425 89 89 PHE N N 114.8 . . 426 90 90 LYS H H 8.25 . . 427 90 90 LYS C C 178.55 . . 428 90 90 LYS CA C 59.2 . . 429 90 90 LYS CB C 32.94 . . 430 90 90 LYS N N 118.26 . . 431 91 91 VAL H H 7.01 . . 432 91 91 VAL C C 176.72 . . 433 91 91 VAL CA C 64.83 . . 434 91 91 VAL CB C 32.02 . . 435 91 91 VAL N N 116.8 . . 436 92 92 PHE H H 7.48 . . 437 92 92 PHE C C 174.96 . . 438 92 92 PHE CA C 58.08 . . 439 92 92 PHE CB C 39.53 . . 440 92 92 PHE N N 116.3 . . 441 93 93 ASP H H 7.81 . . 442 93 93 ASP C C 176.59 . . 443 93 93 ASP CA C 52.48 . . 444 93 93 ASP CB C 40.12 . . 445 93 93 ASP N N 121.7 . . 446 94 94 ARG H H 8.32 . . 447 94 94 ARG C C 178 . . 448 94 94 ARG CA C 58.31 . . 449 94 94 ARG CB C 30.44 . . 450 94 94 ARG N N 124.4 . . 451 95 95 ASP H H 8.7 . . 452 95 95 ASP C C 176.81 . . 453 95 95 ASP CA C 54.65 . . 454 95 95 ASP CB C 41.41 . . 455 95 95 ASP N N 116.8 . . 456 96 96 GLY H H 8.03 . . 457 96 96 GLY C C 175.11 . . 458 96 96 GLY CA C 47 . . 459 96 96 GLY N N 110.36 . . 460 97 97 ASN H H 8.89 . . 461 97 97 ASN C C 176.36 . . 462 97 97 ASN CA C 52.47 . . 463 97 97 ASN CB C 39.21 . . 464 97 97 ASN N N 118 . . 465 98 98 GLY H H 9.84 . . 466 98 98 GLY C C 173.24 . . 467 98 98 GLY CA C 46.12 . . 468 98 98 GLY N N 111 . . 469 99 99 LEU H H 7.63 . . 470 99 99 LEU C C 176.53 . . 471 99 99 LEU CA C 53.3 . . 472 99 99 LEU CB C 44.94 . . 473 99 99 LEU N N 119.5 . . 474 100 100 ILE H H 8.72 . . 475 100 100 ILE C C 174.57 . . 476 100 100 ILE CA C 59.5 . . 477 100 100 ILE CB C 41.97 . . 478 100 100 ILE N N 115 . . 479 101 101 SER H H 8.82 . . 480 101 101 SER C C 175.56 . . 481 101 101 SER CA C 57.79 . . 482 101 101 SER CB C 65.16 . . 483 101 101 SER N N 119 . . 484 102 102 ALA H H 8.59 . . 485 102 102 ALA C C 178.96 . . 486 102 102 ALA CA C 55.54 . . 487 102 102 ALA CB C 18.06 . . 488 102 102 ALA N N 124.7 . . 489 103 103 ALA H H 8.33 . . 490 103 103 ALA C C 181.1 . . 491 103 103 ALA CA C 55 . . 492 103 103 ALA CB C 18.38 . . 493 103 103 ALA N N 118.5 . . 494 104 104 GLU H H 7.67 . . 495 104 104 GLU C C 177.82 . . 496 104 104 GLU CA C 58.66 . . 497 104 104 GLU CB C 28.89 . . 498 104 104 GLU N N 119.6 . . 499 105 105 LEU H H 8.2 . . 500 105 105 LEU C C 179.06 . . 501 105 105 LEU CA C 59.09 . . 502 105 105 LEU CB C 41.86 . . 503 105 105 LEU N N 121.47 . . 504 106 106 ARG H H 8.29 . . 505 106 106 ARG C C 178.54 . . 506 106 106 ARG CA C 60.15 . . 507 106 106 ARG CB C 30.06 . . 508 106 106 ARG N N 117.76 . . 509 107 107 HIS H H 7.74 . . 510 107 107 HIS C C 177.63 . . 511 107 107 HIS CA C 59.3 . . 512 107 107 HIS CB C 29.63 . . 513 107 107 HIS N N 119 . . 514 108 108 VAL H H 8.03 . . 515 108 108 VAL C C 178.61 . . 516 108 108 VAL CA C 66.42 . . 517 108 108 VAL CB C 31.97 . . 518 108 108 VAL N N 120.2 . . 519 109 109 MET H H 8.19 . . 520 109 109 MET C C 178.81 . . 521 109 109 MET CA C 57.07 . . 522 109 109 MET CB C 31.55 . . 523 109 109 MET N N 115.8 . . 524 110 110 THR H H 8.02 . . 525 110 110 THR C C 175.83 . . 526 110 110 THR CA C 65.04 . . 527 110 110 THR CB C 69.22 . . 528 110 110 THR N N 113.08 . . 529 111 111 ASN H H 7.73 . . 530 111 111 ASN C C 175.89 . . 531 111 111 ASN CA C 54.59 . . 532 111 111 ASN CB C 39.36 . . 533 111 111 ASN N N 119.5 . . 534 112 112 LEU H H 7.8 . . 535 112 112 LEU C C 177.74 . . 536 112 112 LEU CA C 55.45 . . 537 112 112 LEU CB C 43 . . 538 112 112 LEU N N 119.98 . . 539 113 113 GLY H H 8.15 . . 540 113 113 GLY C C 174.77 . . 541 113 113 GLY CA C 46.16 . . 542 113 113 GLY N N 107.65 . . 543 114 114 GLU H H 8.12 . . 544 114 114 GLU C C 176.51 . . 545 114 114 GLU CA C 56.64 . . 546 114 114 GLU CB C 29.82 . . 547 114 114 GLU N N 119.7 . . 548 115 115 LYS H H 8.41 . . 549 115 115 LYS C C 176.3 . . 550 115 115 LYS CA C 56.99 . . 551 115 115 LYS CB C 32.67 . . 552 115 115 LYS N N 120.7 . . 553 116 116 LEU H H 7.8 . . 554 116 116 LEU C C 177.55 . . 555 116 116 LEU CA C 54.14 . . 556 116 116 LEU CB C 44.61 . . 557 116 116 LEU N N 121.2 . . 558 117 117 THR H H 9.02 . . 559 117 117 THR C C 175.46 . . 560 117 117 THR CA C 61.04 . . 561 117 117 THR CB C 70.91 . . 562 117 117 THR N N 113.81 . . 563 118 118 ASP H H 8.8 . . 564 118 118 ASP C C 178.18 . . 565 118 118 ASP CA C 57.81 . . 566 118 118 ASP CB C 40.27 . . 567 118 118 ASP N N 121.22 . . 568 119 119 ASP H H 8.32 . . 569 119 119 ASP C C 178.8 . . 570 119 119 ASP CA C 57.16 . . 571 119 119 ASP CB C 40.39 . . 572 119 119 ASP N N 117.3 . . 573 120 120 GLU H H 7.78 . . 574 120 120 GLU C C 179.39 . . 575 120 120 GLU CA C 59.27 . . 576 120 120 GLU CB C 30.41 . . 577 120 120 GLU N N 120.7 . . 578 121 121 VAL H H 8.27 . . 579 121 121 VAL C C 177.66 . . 580 121 121 VAL CA C 67.2 . . 581 121 121 VAL CB C 31.79 . . 582 121 121 VAL N N 120.7 . . 583 122 122 ASP H H 8.41 . . 584 122 122 ASP C C 179.16 . . 585 122 122 ASP CA C 57.89 . . 586 122 122 ASP CB C 40.61 . . 587 122 122 ASP N N 119.59 . . 588 123 123 GLU H H 7.84 . . 589 123 123 GLU C C 178.32 . . 590 123 123 GLU CA C 59.27 . . 591 123 123 GLU CB C 29.55 . . 592 123 123 GLU N N 119.7 . . 593 124 124 MET H H 7.95 . . 594 124 124 MET C C 178.77 . . 595 124 124 MET CA C 59.27 . . 596 124 124 MET CB C 34.45 . . 597 124 124 MET N N 119.15 . . 598 125 125 ILE H H 8.61 . . 599 125 125 ILE C C 177.32 . . 600 125 125 ILE CA C 66.17 . . 601 125 125 ILE CB C 37.78 . . 602 125 125 ILE N N 119.2 . . 603 126 126 ARG H H 7.8 . . 604 126 126 ARG C C 179.26 . . 605 126 126 ARG N N 118.26 . . 606 127 127 GLU H H 7.82 . . 607 127 127 GLU C C 177.1 . . 608 127 127 GLU CA C 59.4 . . 609 127 127 GLU CB C 30.26 . . 610 127 127 GLU N N 117.03 . . 611 128 128 ALA H H 7.83 . . 612 128 128 ALA C C 176.3 . . 613 128 128 ALA CA C 52.32 . . 614 128 128 ALA CB C 19.61 . . 615 128 128 ALA N N 120.7 . . 616 129 129 ASP H H 7.84 . . 617 129 129 ASP C C 177.2 . . 618 129 129 ASP CA C 53.81 . . 619 129 129 ASP CB C 40.3 . . 620 129 129 ASP N N 121 . . 621 130 130 ILE H H 8.4 . . 622 130 130 ILE C C 177.2 . . 623 130 130 ILE CA C 62.57 . . 624 130 130 ILE CB C 39.08 . . 625 130 130 ILE N N 123.2 . . 626 131 131 ASP H H 8.55 . . 627 131 131 ASP C C 177.29 . . 628 131 131 ASP CA C 53.72 . . 629 131 131 ASP CB C 41.51 . . 630 131 131 ASP N N 120.72 . . 631 132 132 GLY H H 8.26 . . 632 132 132 GLY C C 174.41 . . 633 132 132 GLY CA C 46.56 . . 634 132 132 GLY N N 109.9 . . 635 133 133 ASP H H 8.48 . . 636 133 133 ASP C C 176.43 . . 637 133 133 ASP CA C 53.31 . . 638 133 133 ASP CB C 41.78 . . 639 133 133 ASP N N 120.23 . . 640 134 134 GLY H H 9.51 . . 641 134 134 GLY C C 174.55 . . 642 134 134 GLY N N 110.86 . . 643 135 135 HIS H H 8.1 . . 644 135 135 HIS C C 172.63 . . 645 135 135 HIS CA C 55.32 . . 646 135 135 HIS CB C 29.9 . . 647 135 135 HIS N N 119.7 . . 648 136 136 ILE H H 9.14 . . 649 136 136 ILE C C 175.2 . . 650 136 136 ILE CA C 59.86 . . 651 136 136 ILE CB C 39.6 . . 652 136 136 ILE N N 122 . . 653 137 137 ASN H H 8.72 . . 654 137 137 ASN C C 175.65 . . 655 137 137 ASN CA C 52.48 . . 656 137 137 ASN CB C 37.92 . . 657 137 137 ASN N N 125.2 . . 658 138 138 TYR H H 7.59 . . 659 138 138 TYR C C 176.4 . . 660 138 138 TYR CA C 59.65 . . 661 138 138 TYR CB C 37.07 . . 662 138 138 TYR N N 125.2 . . 663 139 139 GLU H H 8.38 . . 664 139 139 GLU C C 179.15 . . 665 139 139 GLU CA C 60.7 . . 666 139 139 GLU CB C 28.91 . . 667 139 139 GLU N N 125.4 . . 668 140 140 GLU H H 7.77 . . 669 140 140 GLU C C 178.54 . . 670 140 140 GLU CA C 58.56 . . 671 140 140 GLU CB C 29.39 . . 672 140 140 GLU N N 119.3 . . 673 141 141 PHE H H 8.1 . . 674 141 141 PHE C C 177.01 . . 675 141 141 PHE CA C 62.11 . . 676 141 141 PHE CB C 39.84 . . 677 141 141 PHE N N 120.5 . . 678 142 142 VAL H H 8.5 . . 679 142 142 VAL C C 177.33 . . 680 142 142 VAL CA C 67.23 . . 681 142 142 VAL CB C 31.62 . . 682 142 142 VAL N N 118.4 . . 683 143 143 ARG H H 7.8 . . 684 143 143 ARG C C 179.18 . . 685 143 143 ARG CA C 59.64 . . 686 143 143 ARG CB C 29.79 . . 687 143 143 ARG N N 118.7 . . 688 144 144 MET H H 7.87 . . 689 144 144 MET C C 178.11 . . 690 144 144 MET CA C 58.24 . . 691 144 144 MET CB C 32.93 . . 692 144 144 MET N N 117.5 . . 693 145 145 MET H H 8.06 . . 694 145 145 MET C C 178.1 . . 695 145 145 MET CA C 58.69 . . 696 145 145 MET CB C 33.34 . . 697 145 145 MET N N 119.5 . . 698 146 146 VAL H H 8.02 . . 699 146 146 VAL C C 176.6 . . 700 146 146 VAL CA C 63.1 . . 701 146 146 VAL CB C 32.08 . . 702 146 146 VAL N N 113.6 . . 703 147 147 SER H H 7.68 . . 704 147 147 SER C C 173.59 . . 705 147 147 SER CA C 58.68 . . 706 147 147 SER CB C 63.87 . . 707 147 147 SER N N 116.8 . . 708 148 148 LYS H H 7.54 . . 709 148 148 LYS C C 181.41 . . 710 148 148 LYS CA C 57.96 . . 711 148 148 LYS CB C 33.51 . . 712 148 148 LYS N N 128.1 . . stop_ save_