data_7015 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments for apo- and Ca2+ saturated paramecium calmodulin ; _BMRB_accession_number 7015 _BMRB_flat_file_name bmr7015.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" 402 "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 6707 'Apo form' 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 'Calcium ion' $entity_CA 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 6707 "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_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . 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 . _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 $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 $assembly 1.25 mM '[U-13C; U-15N]' imidazole-d4 10 mM . KCl 100 mM . CaCl2 5 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 _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 298 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 2 2 GLU C C 176.06 . . 2 3 3 GLN H H 8.468 . . 3 3 3 GLN C C 175.6 . . 4 3 3 GLN CA C 55.51 . . 5 3 3 GLN CB C 29.79 . . 6 3 3 GLN N N 121.36 . . 7 4 4 LEU H H 8.294 . . 8 4 4 LEU C C 177.69 . . 9 4 4 LEU CA C 54.35 . . 10 4 4 LEU CB C 43.79 . . 11 4 4 LEU N N 123.28 . . 12 5 5 THR H H 8.785 . . 13 5 5 THR C C 175.45 . . 14 5 5 THR CA C 60.41 . . 15 5 5 THR CB C 68.12 . . 16 5 5 THR N N 113.29 . . 17 6 6 GLU H H 9.08 . . 18 6 6 GLU C C 179.52 . . 19 6 6 GLU CA C 60.13 . . 20 6 6 GLU CB C 29.24 . . 21 6 6 GLU N N 120.3 . . 22 7 7 GLU H H 8.753 . . 23 7 7 GLU CA C 60.11 . . 24 7 7 GLU CB C 29.1 . . 25 7 7 GLU N N 119.5 . . 26 8 8 GLN H H 7.77 . . 27 8 8 GLN C C 175.34 . . 28 8 8 GLN CA C 58.68 . . 29 8 8 GLN CB C 29.28 . . 30 8 8 GLN N N 120.45 . . 31 9 9 ILE H H 8.413 . . 32 9 9 ILE C C 177.72 . . 33 9 9 ILE CA C 66.34 . . 34 9 9 ILE CB C 37.96 . . 35 9 9 ILE N N 119.5 . . 36 10 10 ALA H H 8.02 . . 37 10 10 ALA CA C 55.44 . . 38 10 10 ALA CB C 17.89 . . 39 10 10 ALA N N 121.15 . . 40 11 11 GLU H H 7.797 . . 41 11 11 GLU C C 180.53 . . 42 11 11 GLU CA C 58.26 . . 43 11 11 GLU CB C 29.26 . . 44 11 11 GLU N N 119.5 . . 45 12 12 PHE H H 8.61 . . 46 12 12 PHE C C 178.65 . . 47 12 12 PHE CA C 59.31 . . 48 12 12 PHE CB C 37.94 . . 49 12 12 PHE N N 120.07 . . 50 13 13 LYS H H 9.201 . . 51 13 13 LYS C C 179.39 . . 52 13 13 LYS CA C 60.38 . . 53 13 13 LYS CB C 32.17 . . 54 13 13 LYS N N 123.55 . . 55 14 14 GLU H H 7.76 . . 56 14 14 GLU C C 179.06 . . 57 14 14 GLU CA C 59.12 . . 58 14 14 GLU CB C 29.25 . . 59 14 14 GLU N N 119.8 . . 60 15 15 ALA H H 7.99 . . 61 15 15 ALA C C 178.84 . . 62 15 15 ALA CA C 55.2 . . 63 15 15 ALA CB C 18.07 . . 64 15 15 ALA N N 122.2 . . 65 16 16 PHE H H 8.798 . . 66 16 16 PHE C C 176.58 . . 67 16 16 PHE CA C 62.02 . . 68 16 16 PHE CB C 39.76 . . 69 16 16 PHE N N 119.23 . . 70 17 17 ALA H H 7.714 . . 71 17 17 ALA C C 179.24 . . 72 17 17 ALA CA C 54.46 . . 73 17 17 ALA CB C 18.28 . . 74 17 17 ALA N N 118.02 . . 75 18 18 LEU H H 7.46 . . 76 18 18 LEU C C 178.35 . . 77 18 18 LEU CA C 57.03 . . 78 18 18 LEU CB C 41.73 . . 79 18 18 LEU N N 117.4 . . 80 19 19 PHE H H 7.51 . . 81 19 19 PHE C C 176.54 . . 82 19 19 PHE CA C 59.3 . . 83 19 19 PHE CB C 40.25 . . 84 19 19 PHE N N 114.9 . . 85 20 20 ASP H H 7.816 . . 86 20 20 ASP C C 177.26 . . 87 20 20 ASP CA C 52.51 . . 88 20 20 ASP CB C 38.7 . . 89 20 20 ASP N N 119.3 . . 90 21 21 LYS H H 7.701 . . 91 21 21 LYS C C 178.05 . . 92 21 21 LYS CA C 58.7 . . 93 21 21 LYS CB C 32.64 . . 94 21 21 LYS N N 124.36 . . 95 22 22 ASP H H 8.12 . . 96 22 22 ASP C C 177.59 . . 97 22 22 ASP CA C 52.96 . . 98 22 22 ASP CB C 39.59 . . 99 22 22 ASP N N 113.6 . . 100 23 23 GLY H H 7.7 . . 101 23 23 GLY C C 175.08 . . 102 23 23 GLY CA C 47.18 . . 103 23 23 GLY N N 109 . . 104 24 24 ASP H H 8.357 . . 105 24 24 ASP C C 177.4 . . 106 24 24 ASP CA C 53.82 . . 107 24 24 ASP CB C 40.48 . . 108 24 24 ASP N N 120.34 . . 109 25 25 GLY H H 10.663 . . 110 25 25 GLY C C 173.71 . . 111 25 25 GLY CA C 45.56 . . 112 25 25 GLY N N 113.43 . . 113 26 26 THR H H 8.12 . . 114 26 26 THR C C 172.96 . . 115 26 26 THR CA C 59.8 . . 116 26 26 THR CB C 69.7 . . 117 26 26 THR N N 113.3 . . 118 27 27 ILE H H 9.75 . . 119 27 27 ILE C C 175.92 . . 120 27 27 ILE CA C 60.03 . . 121 27 27 ILE CB C 39.54 . . 122 27 27 ILE N N 126.25 . . 123 28 28 THR H H 8.487 . . 124 28 28 THR C C 176.46 . . 125 28 28 THR CA C 59.87 . . 126 28 28 THR CB C 69.01 . . 127 28 28 THR N N 116.4 . . 128 29 29 THR H H 8.99 . . 129 29 29 THR CA C 66.4 . . 130 29 29 THR CB C 67.8 . . 131 29 29 THR N N 113.3 . . 132 30 30 LYS H H 7.78 . . 133 30 30 LYS C C 179.8 . . 134 30 30 LYS CA C 59.2 . . 135 30 30 LYS CB C 32.4 . . 136 30 30 LYS N N 120.6 . . 137 31 31 GLU H H 7.622 . . 138 31 31 GLU C C 178.98 . . 139 31 31 GLU CA C 58.93 . . 140 31 31 GLU CB C 30.11 . . 141 31 31 GLU N N 120.72 . . 142 32 32 LEU H H 8.722 . . 143 32 32 LEU C C 178.81 . . 144 32 32 LEU CA C 57.77 . . 145 32 32 LEU CB C 42.24 . . 146 32 32 LEU N N 120.72 . . 147 33 33 GLY H H 8.556 . . 148 33 33 GLY C C 176.49 . . 149 33 33 GLY CA C 48.48 . . 150 33 33 GLY N N 106.14 . . 151 34 34 THR H H 7.76 . . 152 34 34 THR C C 177.09 . . 153 34 34 THR CA C 66.8 . . 154 34 34 THR CB C 68.6 . . 155 34 34 THR N N 117.6 . . 156 35 35 VAL H H 7.605 . . 157 35 35 VAL C C 179.14 . . 158 35 35 VAL CA C 66.08 . . 159 35 35 VAL CB C 31.32 . . 160 35 35 VAL N N 122.07 . . 161 36 36 MET H H 8.424 . . 162 36 36 MET C C 179.17 . . 163 36 36 MET CA C 58.7 . . 164 36 36 MET CB C 31.2 . . 165 36 36 MET N N 118.15 . . 166 37 37 ARG H H 8.48 . . 167 37 37 ARG C C 181.22 . . 168 37 37 ARG CA C 59.2 . . 169 37 37 ARG CB C 30.06 . . 170 37 37 ARG N N 119.5 . . 171 38 38 SER H H 7.93 . . 172 38 38 SER C C 174.85 . . 173 38 38 SER CA C 61.7 . . 174 38 38 SER CB C 62.95 . . 175 38 38 SER N N 119 . . 176 39 39 LEU H H 7.365 . . 177 39 39 LEU C C 177.45 . . 178 39 39 LEU CA C 54.55 . . 179 39 39 LEU CB C 42.04 . . 180 39 39 LEU N N 120.58 . . 181 40 40 GLY H H 7.889 . . 182 40 40 GLY C C 174.36 . . 183 40 40 GLY CA C 45.63 . . 184 40 40 GLY N N 106.81 . . 185 41 41 GLN H H 7.87 . . 186 41 41 GLN C C 174.07 . . 187 41 41 GLN CA C 54.46 . . 188 41 41 GLN CB C 30.64 . . 189 41 41 GLN N N 118.7 . . 190 42 42 ASN H H 8.722 . . 191 42 42 ASN CA C 51.29 . . 192 42 42 ASN CB C 39.24 . . 193 42 42 ASN N N 116.53 . . 194 43 43 PRO C C 177.59 . . 195 43 43 PRO CA C 62.4 . . 196 43 43 PRO CB C 32.08 . . 197 44 44 THR H H 8.77 . . 198 44 44 THR C C 175.45 . . 199 44 44 THR CA C 60.58 . . 200 44 44 THR CB C 68.11 . . 201 44 44 THR N N 112.8 . . 202 45 45 GLU H H 9.052 . . 203 45 45 GLU C C 178.97 . . 204 45 45 GLU CA C 60.16 . . 205 45 45 GLU CB C 29.19 . . 206 45 45 GLU N N 120.45 . . 207 46 46 ALA H H 8.297 . . 208 46 46 ALA C C 180.23 . . 209 46 46 ALA CA C 55.09 . . 210 46 46 ALA CB C 18.26 . . 211 46 46 ALA N N 120.72 . . 212 47 47 GLU H H 7.701 . . 213 47 47 GLU C C 179.42 . . 214 47 47 GLU CA C 59.07 . . 215 47 47 GLU CB C 29.8 . . 216 47 47 GLU N N 118.42 . . 217 48 48 LEU H H 8.104 . . 218 48 48 LEU CA C 57.98 . . 219 48 48 LEU CB C 42.25 . . 220 48 48 LEU N N 122.07 . . 221 49 49 GLN H H 8.16 . . 222 49 49 GLN C C 178.41 . . 223 49 49 GLN CA C 58.56 . . 224 49 49 GLN CB C 28.22 . . 225 49 49 GLN N N 118.2 . . 226 50 50 ASP H H 8.057 . . 227 50 50 ASP C C 178.7 . . 228 50 50 ASP CA C 57.56 . . 229 50 50 ASP CB C 40.33 . . 230 50 50 ASP N N 119.77 . . 231 51 51 MET H H 7.886 . . 232 51 51 MET CA C 59.46 . . 233 51 51 MET CB C 33.38 . . 234 51 51 MET N N 119.5 . . 235 52 52 ILE H H 7.798 . . 236 52 52 ILE C C 177.7 . . 237 52 52 ILE CA C 65.13 . . 238 52 52 ILE CB C 37.36 . . 239 52 52 ILE N N 118.12 . . 240 53 53 ASN H H 8.427 . . 241 53 53 ASN C C 177.39 . . 242 53 53 ASN CA C 55.84 . . 243 53 53 ASN CB C 38 . . 244 53 53 ASN N N 117.34 . . 245 54 54 GLU H H 7.621 . . 246 54 54 GLU C C 177.8 . . 247 54 54 GLU CA C 58.93 . . 248 54 54 GLU CB C 30.38 . . 249 54 54 GLU N N 117.07 . . 250 55 55 VAL H H 7.288 . . 251 55 55 VAL C C 175.97 . . 252 55 55 VAL CA C 61.03 . . 253 55 55 VAL CB C 32.8 . . 254 55 55 VAL N N 108.67 . . 255 56 56 ASP H H 7.795 . . 256 56 56 ASP C C 176.38 . . 257 56 56 ASP CA C 53.92 . . 258 56 56 ASP CB C 40.12 . . 259 56 56 ASP N N 121.93 . . 260 57 57 ALA H H 8.549 . . 261 57 57 ALA C C 178.62 . . 262 57 57 ALA CA C 54.22 . . 263 57 57 ALA CB C 19.48 . . 264 57 57 ALA N N 131.65 . . 265 58 58 ASP H H 8.14 . . 266 58 58 ASP C C 178.29 . . 267 58 58 ASP CA C 52.6 . . 268 58 58 ASP CB C 39.7 . . 269 58 58 ASP N N 114 . . 270 59 59 GLY H H 7.607 . . 271 59 59 GLY CA C 47.2 . . 272 59 59 GLY N N 108.67 . . 273 60 60 ASN H H 8.06 . . 274 60 60 ASN C C 176.85 . . 275 60 60 ASN CA C 52.42 . . 276 60 60 ASN CB C 37.85 . . 277 60 60 ASN N N 118.2 . . 278 61 61 GLY H H 10.594 . . 279 61 61 GLY C C 173.32 . . 280 61 61 GLY CA C 45.78 . . 281 61 61 GLY N N 113.56 . . 282 62 62 THR H H 7.682 . . 283 62 62 THR C C 173.14 . . 284 62 62 THR CA C 59.56 . . 285 62 62 THR CB C 68.89 . . 286 62 62 THR N N 109.24 . . 287 63 63 ILE H H 8.979 . . 288 63 63 ILE C C 175.3 . . 289 63 63 ILE CA C 59.6 . . 290 63 63 ILE CB C 39.65 . . 291 63 63 ILE N N 123.28 . . 292 64 64 ASP H H 8.736 . . 293 64 64 ASP C C 176.27 . . 294 64 64 ASP CA C 52.09 . . 295 64 64 ASP CB C 42.01 . . 296 64 64 ASP N N 127.87 . . 297 65 65 PHE H H 8.858 . . 298 65 65 PHE CA C 63.74 . . 299 65 65 PHE CB C 35.99 . . 300 65 65 PHE N N 118.56 . . 301 66 66 PRO CA C 66.58 . . 302 66 66 PRO CB C 30.58 . . 303 67 67 GLU H H 8.03 . . 304 67 67 GLU C C 178.73 . . 305 67 67 GLU CA C 58.94 . . 306 67 67 GLU CB C 29.59 . . 307 67 67 GLU N N 118.2 . . 308 68 68 PHE H H 8.88 . . 309 68 68 PHE C C 176.99 . . 310 68 68 PHE CA C 61.38 . . 311 68 68 PHE CB C 39.89 . . 312 68 68 PHE N N 123.3 . . 313 69 69 LEU H H 8.42 . . 314 69 69 LEU C C 179.2 . . 315 69 69 LEU CA C 57.83 . . 316 69 69 LEU CB C 40.88 . . 317 69 69 LEU N N 119 . . 318 70 70 SER H H 7.457 . . 319 70 70 SER C C 176.71 . . 320 70 70 SER CA C 61.54 . . 321 70 70 SER CB C 62.73 . . 322 70 70 SER N N 113.97 . . 323 71 71 LEU H H 7.775 . . 324 71 71 LEU C C 178.43 . . 325 71 71 LEU CA C 58.05 . . 326 71 71 LEU CB C 41.9 . . 327 71 71 LEU N N 123.15 . . 328 72 72 MET H H 8.072 . . 329 72 72 MET CA C 55.92 . . 330 72 72 MET CB C 31.28 . . 331 72 72 MET N N 116.53 . . 332 73 73 ALA H H 8.153 . . 333 73 73 ALA C C 179.73 . . 334 73 73 ALA CA C 54.72 . . 335 73 73 ALA CB C 18.22 . . 336 73 73 ALA N N 121.53 . . 337 74 74 ARG H H 7.507 . . 338 74 74 ARG C C 178.27 . . 339 74 74 ARG CA C 58.54 . . 340 74 74 ARG CB C 30.14 . . 341 74 74 ARG N N 117.34 . . 342 75 75 LYS H H 7.98 . . 343 75 75 LYS C C 178.27 . . 344 75 75 LYS CA C 57.29 . . 345 75 75 LYS CB C 31.91 . . 346 75 75 LYS N N 118.9 . . 347 76 76 MET H H 8.09 . . 348 76 76 MET CA C 57.18 . . 349 76 76 MET CB C 32.84 . . 350 76 76 MET N N 118.7 . . 351 77 77 LYS H H 7.78 . . 352 77 77 LYS C C 177.45 . . 353 77 77 LYS CA C 57.18 . . 354 77 77 LYS CB C 32.73 . . 355 77 77 LYS N N 120.3 . . 356 78 78 GLU H H 8.18 . . 357 78 78 GLU C C 177.21 . . 358 78 78 GLU CA C 57.5 . . 359 78 78 GLU CB C 29.94 . . 360 78 78 GLU N N 120.9 . . 361 79 79 GLN H H 8.201 . . 362 79 79 GLN C C 176.28 . . 363 79 79 GLN CA C 56.58 . . 364 79 79 GLN CB C 29.43 . . 365 79 79 GLN N N 120.45 . . 366 80 80 ASP H H 8.389 . . 367 80 80 ASP C C 176.84 . . 368 80 80 ASP CA C 55.05 . . 369 80 80 ASP CB C 41.19 . . 370 80 80 ASP N N 121.86 . . 371 81 81 SER H H 8.351 . . 372 81 81 SER C C 175.37 . . 373 81 81 SER CA C 59.21 . . 374 81 81 SER CB C 63.88 . . 375 81 81 SER N N 116.46 . . 376 82 82 GLU H H 8.509 . . 377 82 82 GLU C C 175.07 . . 378 82 82 GLU CA C 58.54 . . 379 82 82 GLU CB C 29.76 . . 380 82 82 GLU N N 123.15 . . 381 83 83 GLU H H 8.396 . . 382 83 83 GLU C C 178.46 . . 383 83 83 GLU CA C 59.3 . . 384 83 83 GLU CB C 29.4 . . 385 83 83 GLU N N 119.23 . . 386 84 84 GLU H H 8.232 . . 387 84 84 GLU C C 180.25 . . 388 84 84 GLU CA C 58.96 . . 389 84 84 GLU CB C 29.86 . . 390 84 84 GLU N N 119 . . 391 85 85 LEU H H 8.27 . . 392 85 85 LEU C C 178.83 . . 393 85 85 LEU CA C 57.93 . . 394 85 85 LEU CB C 42.19 . . 395 85 85 LEU N N 120.6 . . 396 86 86 ILE H H 8.3 . . 397 86 86 ILE C C 178.45 . . 398 86 86 ILE CA C 65.01 . . 399 86 86 ILE CB C 38.19 . . 400 86 86 ILE N N 121.7 . . 401 87 87 GLU H H 7.93 . . 402 87 87 GLU C C 179.44 . . 403 87 87 GLU CA C 59.03 . . 404 87 87 GLU CB C 29.13 . . 405 87 87 GLU N N 118.4 . . 406 88 88 ALA H H 8.09 . . 407 88 88 ALA C C 179.5 . . 408 88 88 ALA CA C 55.21 . . 409 88 88 ALA CB C 18.22 . . 410 88 88 ALA N N 122.2 . . 411 89 89 PHE H H 8.65 . . 412 89 89 PHE C C 176.88 . . 413 89 89 PHE CA C 62.29 . . 414 89 89 PHE CB C 39.31 . . 415 89 89 PHE N N 120.1 . . 416 90 90 LYS H H 7.85 . . 417 90 90 LYS C C 178.24 . . 418 90 90 LYS CA C 59.38 . . 419 90 90 LYS CB C 32.8 . . 420 90 90 LYS N N 116 . . 421 91 91 VAL H H 7.361 . . 422 91 91 VAL C C 177.31 . . 423 91 91 VAL CA C 65.83 . . 424 91 91 VAL CB C 31.65 . . 425 91 91 VAL N N 118.42 . . 426 92 92 PHE H H 7.221 . . 427 92 92 PHE CA C 60.48 . . 428 92 92 PHE CB C 40.82 . . 429 92 92 PHE N N 116.13 . . 430 93 93 ASP H H 7.891 . . 431 93 93 ASP C C 177.4 . . 432 93 93 ASP CA C 52.24 . . 433 93 93 ASP CB C 38.59 . . 434 93 93 ASP N N 116.13 . . 435 94 94 ARG H H 7.747 . . 436 94 94 ARG C C 178 . . 437 94 94 ARG CA C 59.26 . . 438 94 94 ARG CB C 30.75 . . 439 94 94 ARG N N 124.93 . . 440 95 95 ASP H H 8.212 . . 441 95 95 ASP C C 177.96 . . 442 95 95 ASP CA C 53.02 . . 443 95 95 ASP CB C 39.72 . . 444 95 95 ASP N N 114.1 . . 445 96 96 GLY H H 7.769 . . 446 96 96 GLY C C 175.08 . . 447 96 96 GLY CA C 47.25 . . 448 96 96 GLY N N 108.7 . . 449 97 97 ASN H H 8.207 . . 450 97 97 ASN C C 176.14 . . 451 97 97 ASN CA C 52.59 . . 452 97 97 ASN CB C 37.86 . . 453 97 97 ASN N N 119.23 . . 454 98 98 GLY H H 10.895 . . 455 98 98 GLY C C 172.95 . . 456 98 98 GLY CA C 45.55 . . 457 98 98 GLY N N 113.7 . . 458 99 99 LEU H H 7.487 . . 459 99 99 LEU C C 175.64 . . 460 99 99 LEU CA C 52.74 . . 461 99 99 LEU CB C 46.5 . . 462 99 99 LEU N N 119.23 . . 463 100 100 ILE H H 9.993 . . 464 100 100 ILE C C 175.92 . . 465 100 100 ILE CA C 61.25 . . 466 100 100 ILE CB C 38.63 . . 467 100 100 ILE N N 128.14 . . 468 101 101 SER H H 9.32 . . 469 101 101 SER C C 174.99 . . 470 101 101 SER CA C 55.7 . . 471 101 101 SER CB C 67.1 . . 472 101 101 SER N N 124.2 . . 473 102 102 ALA H H 9.17 . . 474 102 102 ALA CA C 55.8 . . 475 102 102 ALA CB C 18.1 . . 476 102 102 ALA N N 123.3 . . 477 103 103 ALA H H 8.22 . . 478 103 103 ALA C C 181.64 . . 479 103 103 ALA CA C 55.15 . . 480 103 103 ALA CB C 18.45 . . 481 103 103 ALA N N 118.4 . . 482 104 104 GLU H H 7.882 . . 483 104 104 GLU C C 178.76 . . 484 104 104 GLU CA C 59.59 . . 485 104 104 GLU CB C 29.06 . . 486 104 104 GLU N N 120.51 . . 487 105 105 LEU H H 8.617 . . 488 105 105 LEU C C 178.56 . . 489 105 105 LEU CA C 58.61 . . 490 105 105 LEU CB C 42.47 . . 491 105 105 LEU N N 120.58 . . 492 106 106 ARG H H 8.622 . . 493 106 106 ARG CA C 59.84 . . 494 106 106 ARG CB C 30.68 . . 495 106 106 ARG N N 117.07 . . 496 107 107 HIS H H 7.977 . . 497 107 107 HIS CA C 59.92 . . 498 107 107 HIS CB C 30.95 . . 499 107 107 HIS N N 119.23 . . 500 108 108 VAL H H 8.11 . . 501 108 108 VAL C C 178.11 . . 502 108 108 VAL CA C 66.34 . . 503 108 108 VAL CB C 31.96 . . 504 108 108 VAL N N 118.7 . . 505 109 109 MET H H 8.39 . . 506 109 109 MET C C 178.6 . . 507 109 109 MET CA C 57.9 . . 508 109 109 MET CB C 31.28 . . 509 109 109 MET N N 116.7 . . 510 110 110 THR H H 8.08 . . 511 110 110 THR C C 177.58 . . 512 110 110 THR CA C 65.7 . . 513 110 110 THR CB C 69.00 . . 514 110 110 THR N N 114.7 . . 515 111 111 ASN H H 7.87 . . 516 111 111 ASN CA C 55.65 . . 517 111 111 ASN CB C 38.35 . . 518 111 111 ASN N N 122.07 . . 519 112 112 LEU H H 7.927 . . 520 112 112 LEU C C 177.36 . . 521 112 112 LEU CA C 55.37 . . 522 112 112 LEU CB C 42.04 . . 523 112 112 LEU N N 119.23 . . 524 113 113 GLY H H 7.847 . . 525 113 113 GLY C C 174.36 . . 526 113 113 GLY CA C 45.47 . . 527 113 113 GLY N N 106.78 . . 528 114 114 GLU H H 7.939 . . 529 114 114 GLU C C 175.59 . . 530 114 114 GLU CA C 55.31 . . 531 114 114 GLU CB C 30.38 . . 532 114 114 GLU N N 120.45 . . 533 115 115 LYS H H 8.547 . . 534 115 115 LYS C C 175.72 . . 535 115 115 LYS CA C 55.63 . . 536 115 115 LYS CB C 32.07 . . 537 115 115 LYS N N 123.82 . . 538 116 116 LEU H H 8.101 . . 539 116 116 LEU C C 178.05 . . 540 116 116 LEU CA C 54.18 . . 541 116 116 LEU CB C 44.75 . . 542 116 116 LEU N N 124.93 . . 543 117 117 THR H H 9.218 . . 544 117 117 THR C C 175.53 . . 545 117 117 THR CA C 60.7 . . 546 117 117 THR CB C 68.01 . . 547 117 117 THR N N 114.78 . . 548 118 118 ASP H H 8.864 . . 549 118 118 ASP C C 178.61 . . 550 118 118 ASP CA C 58.06 . . 551 118 118 ASP CB C 39.77 . . 552 118 118 ASP N N 120.9 . . 553 119 119 ASP H H 8.3 . . 554 119 119 ASP C C 178.65 . . 555 119 119 ASP CA C 57.17 . . 556 119 119 ASP CB C 40.35 . . 557 119 119 ASP N N 117.9 . . 558 120 120 GLU H H 7.733 . . 559 120 120 GLU CA C 59.3 . . 560 120 120 GLU CB C 30.46 . . 561 120 120 GLU N N 120.72 . . 562 121 121 VAL H H 8.127 . . 563 121 121 VAL CA C 66.98 . . 564 121 121 VAL CB C 31.49 . . 565 121 121 VAL N N 121.53 . . 566 122 122 ASP H H 8.01 . . 567 122 122 ASP C C 176.98 . . 568 122 122 ASP CA C 57.64 . . 569 122 122 ASP CB C 40.45 . . 570 122 122 ASP N N 119.5 . . 571 123 123 GLU H H 8.01 . . 572 123 123 GLU CA C 59.23 . . 573 123 123 GLU CB C 29.47 . . 574 123 123 GLU N N 119.8 . . 575 124 124 MET H H 7.82 . . 576 124 124 MET CA C 59.37 . . 577 124 124 MET CB C 33.2 . . 578 124 124 MET N N 119.8 . . 579 125 125 ILE H H 8 . . 580 125 125 ILE C C 178.45 . . 581 125 125 ILE CA C 64.73 . . 582 125 125 ILE CB C 36.94 . . 583 125 125 ILE N N 118.2 . . 584 126 126 ARG H H 8.24 . . 585 126 126 ARG C C 179.35 . . 586 126 126 ARG CA C 59.72 . . 587 126 126 ARG CB C 30.27 . . 588 126 126 ARG N N 118.45 . . 589 127 127 GLU H H 7.906 . . 590 127 127 GLU C C 177.2 . . 591 127 127 GLU CA C 58.45 . . 592 127 127 GLU CB C 29.78 . . 593 127 127 GLU N N 115.59 . . 594 128 128 ALA H H 7.35 . . 595 128 128 ALA CA C 52.1 . . 596 128 128 ALA CB C 21.4 . . 597 128 128 ALA N N 118.7 . . 598 129 129 ASP H H 8.05 . . 599 129 129 ASP C C 176.05 . . 600 129 129 ASP CA C 54.15 . . 601 129 129 ASP CB C 40.3 . . 602 129 129 ASP N N 118.2 . . 603 130 130 ILE H H 8.41 . . 604 130 130 ILE C C 177.77 . . 605 130 130 ILE CA C 62.9 . . 606 130 130 ILE CB C 38.3 . . 607 130 130 ILE N N 127.8 . . 608 131 131 ASP H H 8.25 . . 609 131 131 ASP C C 178.29 . . 610 131 131 ASP CA C 52.6 . . 611 131 131 ASP CB C 39.9 . . 612 131 131 ASP N N 117.1 . . 613 132 132 GLY H H 7.6 . . 614 132 132 GLY C C 175.32 . . 615 132 132 GLY CA C 47.64 . . 616 132 132 GLY N N 109 . . 617 133 133 ASP H H 8.39 . . 618 133 133 ASP C C 178.95 . . 619 133 133 ASP CA C 53.6 . . 620 133 133 ASP CB C 40.5 . . 621 133 133 ASP N N 121.2 . . 622 134 134 GLY H H 10.49 . . 623 134 134 GLY C C 172.27 . . 624 134 134 GLY CA C 46.1 . . 625 134 134 GLY N N 115.2 . . 626 135 135 HIS H H 8.297 . . 627 135 135 HIS C C 174.56 . . 628 135 135 HIS CA C 54.21 . . 629 135 135 HIS CB C 34.97 . . 630 135 135 HIS N N 116.29 . . 631 136 136 ILE H H 9.363 . . 632 136 136 ILE C C 176.06 . . 633 136 136 ILE CA C 59.63 . . 634 136 136 ILE CB C 39.34 . . 635 136 136 ILE N N 125.17 . . 636 137 137 ASN H H 9.493 . . 637 137 137 ASN C C 175.34 . . 638 137 137 ASN CA C 51.18 . . 639 137 137 ASN CB C 38.03 . . 640 137 137 ASN N N 129.22 . . 641 138 138 TYR H H 8.684 . . 642 138 138 TYR CA C 63.05 . . 643 138 138 TYR CB C 37.89 . . 644 138 138 TYR N N 119.16 . . 645 139 139 GLU H H 8.11 . . 646 139 139 GLU C C 180.47 . . 647 139 139 GLU CA C 60.2 . . 648 139 139 GLU CB C 29.15 . . 649 139 139 GLU N N 118.39 . . 650 140 140 GLU H H 8.801 . . 651 140 140 GLU C C 179.22 . . 652 140 140 GLU CA C 58.26 . . 653 140 140 GLU CB C 30.04 . . 654 140 140 GLU N N 119.5 . . 655 141 141 PHE H H 9.076 . . 656 141 141 PHE CA C 61.45 . . 657 141 141 PHE CB C 39.91 . . 658 141 141 PHE N N 124.76 . . 659 142 142 VAL H H 8.438 . . 660 142 142 VAL C C 177.95 . . 661 142 142 VAL CA C 67.21 . . 662 142 142 VAL CB C 31.66 . . 663 142 142 VAL N N 119.5 . . 664 143 143 ARG H H 7.243 . . 665 143 143 ARG CA C 58.92 . . 666 143 143 ARG CB C 29.73 . . 667 143 143 ARG N N 116.53 . . 668 144 144 MET H H 7.83 . . 669 144 144 MET CA C 57.98 . . 670 144 144 MET CB C 33.45 . . 671 144 144 MET N N 118.45 . . 672 145 145 MET H H 7.88 . . 673 145 145 MET C C 178.26 . . 674 145 145 MET CA C 55.62 . . 675 145 145 MET CB C 31.83 . . 676 145 145 MET N N 116.56 . . 677 146 146 VAL H H 7.97 . . 678 146 146 VAL C C 176.49 . . 679 146 146 VAL CA C 63.04 . . 680 146 146 VAL CB C 32.13 . . 681 146 146 VAL N N 116.7 . . 682 147 147 SER H H 7.77 . . 683 147 147 SER C C 173.54 . . 684 147 147 SER CA C 58.77 . . 685 147 147 SER CB C 63.7 . . 686 147 147 SER N N 117.2 . . 687 148 148 LYS H H 7.66 . . 688 148 148 LYS CA C 57.83 . . 689 148 148 LYS CB C 33.64 . . 690 148 148 LYS N N 128.1 . . stop_ save_